#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:23:11 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243103.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_7243103
loop_
_publ_author_name
'Wang, Xiuli'
'Ma, Jianxin'
'Xu, Na'
'Wang, Yue'
'Sun, Jiayu'
'Liu, Guocheng'
_publ_section_title
;
 Three Zn(ii) coordination polymers constructed with a new
 amide-thiophene-derived bis-pyridyl ligand as ultrasensitive luminescent
 sensors for Hg(ii) and purines
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              4760
_journal_page_last               4766
_journal_paper_doi               10.1039/D1CE00527H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C52 H40 N8 O12 S2 Zn2, 2(H2 O)'
_chemical_formula_sum            'C52 H44 N8 O14 S2 Zn2'
_chemical_formula_weight         1199.81
_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   mixed
_audit_creation_date             2021-04-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-06-10 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                106.2430(10)
_cell_angle_beta                 109.7700(10)
_cell_angle_gamma                96.0220(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9101(5)
_cell_length_b                   14.8958(6)
_cell_length_c                   16.5644(7)
_cell_measurement_reflns_used    5977
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.32
_cell_volume                     2589.55(19)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_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  0.0167
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19290
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.424
_diffrn_reflns_theta_min         1.460
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         12895
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0419
_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)+(0.0474P)²+1.2941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9284
_reflns_number_total             12895
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00527h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7243103--7243105.cif.'
_cod_database_code               7243103
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.813
_shelx_estimated_absorpt_t_min   0.781
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H11A_$2-H11A
 2.3 with sigma of 0.02
 H11A-H11B_$2
 2.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C44) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: C44(0.6) H44(0.6) C48(0.6) H48(0.6) C52(0.6) H52(0.6) C54(0.4)
 H54(0.4) C53(0.4) H53(0.4) C55(0.4) H55(0.4)
5.a Free rotating group:
 O11(H11A,H11B), O13(H13A,H13B)
5.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C30(H30A,H30B), C32(H32A,H32B), C38(H38A,H38B)
5.c Aromatic/amide H refined with riding coordinates:
 N7(H7), C1(H1), N3(H3), N6(H6), C5(H5), N2(H2), C8(H8), C10(H10), C11(H11),
 C12(H12), C20(H20), C21(H21), C24(H24), C25(H25), C28(H28), C29(H29), C34(H34),
  C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
 C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
  C54(H54), C53(H53), C55(H55)
;
_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
Zn2 Zn 0.28452(2) 0.90443(2) 0.53506(2) 0.02993(8) Uani 1 1 d . . . . .
Zn1 Zn 0.23676(2) 0.60724(2) 0.45848(2) 0.03088(8) Uani 1 1 d . . . . .
S1 S 0.80681(9) 0.76059(8) 1.19478(6) 0.0753(3) Uani 1 1 d . . . . .
S2 S -0.28222(9) 0.68368(9) -0.18584(6) 0.0878(4) Uani 1 1 d . . . . .
O1 O 0.06927(14) 0.63291(12) 0.41572(12) 0.0389(4) Uani 1 1 d . . . . .
O4 O 0.45070(14) 0.87173(12) 0.56866(13) 0.0414(4) Uani 1 1 d . . . . .
O9 O -0.16347(15) 0.99785(12) 0.47336(13) 0.0393(4) Uani 1 1 d . . . . .
O10 O -0.35989(15) 0.93464(13) 0.40986(14) 0.0470(5) Uani 1 1 d . . . . .
O3 O 0.13571(15) 0.78913(13) 0.48151(14) 0.0481(5) Uani 1 1 d . . . . .
N5 N 0.26845(17) 0.89235(14) 0.39935(14) 0.0346(5) Uani 1 1 d . . . . .
O7 O 0.50963(18) 0.51577(16) 0.91097(14) 0.0573(5) Uani 1 1 d . . . . .
O14 O -0.0654(2) 0.99013(16) 0.06466(16) 0.0587(6) Uani 1 1 d . . . . .
O5 O 0.6887(2) 0.50902(14) 0.54173(15) 0.0576(6) Uani 1 1 d . . . . .
N1 N 0.24398(18) 0.62225(16) 0.59399(14) 0.0396(5) Uani 1 1 d . . . . .
O2 O 0.38948(16) 0.71478(14) 0.52222(16) 0.0597(6) Uani 1 1 d . . . . .
N8 N -0.28185(18) 1.08652(16) 0.33218(14) 0.0381(5) Uani 1 1 d . . . . .
O8 O 0.50766(19) 0.82459(16) 0.98651(15) 0.0609(6) Uani 1 1 d . . . . .
N7 N -0.2698(2) 0.95624(18) 0.01976(16) 0.0487(6) Uani 1 1 d . . . . .
H7 H -0.336591 0.912936 -0.008574 0.058 Uiso 1 1 calc R U . . .
C1 C -0.10306(19) 0.81828(15) 0.43727(15) 0.0263(4) Uani 1 1 d . . . . .
H1 H -0.040152 0.872507 0.460845 0.032 Uiso 1 1 calc R U . . .
N4 N 0.73653(19) 0.39247(16) 0.66449(15) 0.0420(5) Uani 1 1 d . . . . .
C2 C -0.07638(19) 0.72778(16) 0.42135(16) 0.0291(5) Uani 1 1 d . . . . .
N3 N 0.6923(2) 0.47935(18) 0.96456(16) 0.0507(6) Uani 1 1 d . . . . .
H3 H 0.765832 0.497568 1.004888 0.061 Uiso 1 1 calc R U . . .
C3 C 0.05298(19) 0.71748(15) 0.44128(14) 0.0246(4) Uani 1 1 d . . . . .
C4 C 0.5996(2) 0.77813(16) 0.58555(17) 0.0331(5) Uani 1 1 d . . . . .
N6 N 0.1023(2) 0.88178(18) 0.06951(16) 0.0491(6) Uani 1 1 d . . . . .
H6 H 0.065534 0.928103 0.065937 0.059 Uiso 1 1 calc R U . . .
C5 C 0.6266(2) 0.68782(16) 0.57369(17) 0.0315(5) Uani 1 1 d . . . . .
H5 H 0.563331 0.633466 0.546624 0.038 Uiso 1 1 calc R U . . .
N2 N 0.4125(2) 0.66905(19) 0.93391(15) 0.0487(6) Uani 1 1 d . . . . .
H2 H 0.418611 0.612498 0.935511 0.058 Uiso 1 1 calc R U . . .
C6 C 0.46902(19) 0.78815(16) 0.55580(15) 0.0273(5) Uani 1 1 d . . . . .
C7 C -0.2509(2) 0.92607(17) 0.43482(17) 0.0341(5) Uani 1 1 d . . . . .
O12 O 0.0947(2) 0.72580(18) 0.01550(18) 0.0849(8) Uani 1 1 d . . . . .
C8 C 0.3633(2) 0.89575(18) 0.37354(18) 0.0367(6) Uani 1 1 d . . . . .
H8 H 0.439844 0.897300 0.414822 0.044 Uiso 1 1 calc R U . . .
C9 C -0.2231(2) 0.82812(16) 0.41815(18) 0.0347(5) Uani 1 1 d . . . . .
C10 C 0.1409(2) 0.89035(19) 0.25225(17) 0.0394(6) Uani 1 1 d . . . . .
H10 H 0.063069 0.887681 0.211917 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3524(2) 0.89704(19) 0.28863(18) 0.0394(6) Uani 1 1 d . . . . .
H11 H 0.420731 0.899127 0.273402 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1588(2) 0.88949(19) 0.33811(18) 0.0387(6) Uani 1 1 d . . . . .
H12 H 0.091759 0.886793 0.354864 0.046 Uiso 1 1 calc R U . . .
C13 C 0.6185(2) 0.7192(2) 1.04747(17) 0.0416(6) Uani 1 1 d . . . . .
C14 C 0.2812(2) 0.6597(2) 0.77714(18) 0.0413(6) Uani 1 1 d . . . . .
C15 C 0.6832(2) 0.38595(19) 0.81437(19) 0.0437(6) Uani 1 1 d . . . . .
C16 C 0.2397(2) 0.89525(18) 0.22569(18) 0.0373(5) Uani 1 1 d . . . . .
C17 C 0.5085(2) 0.7409(2) 0.98507(18) 0.0436(6) Uani 1 1 d . . . . .
C18 C -0.1638(3) 0.9329(2) 0.01817(18) 0.0437(6) Uani 1 1 d . . . . .
C19 C -0.2759(2) 1.0645(2) 0.16119(19) 0.0431(6) Uani 1 1 d . . . . .
O11 O 0.0587(2) 0.5293(2) -0.0553(2) 0.0966(9) Uani 1 1 d G . . . .
H11A H -0.008047 0.488766 -0.073490 0.145 Uiso 1 1 d DG U . . .
H11B H 0.046050 0.581716 -0.026819 0.145 Uiso 1 1 d G U . . .
C20 C 0.3491(2) 0.6179(2) 0.65483(19) 0.0498(7) Uani 1 1 d . . . . .
H20 H 0.410895 0.602041 0.634796 0.060 Uiso 1 1 calc R U . . .
C21 C -0.1703(2) 0.64702(18) 0.3884(2) 0.0554(9) Uani 1 1 d . . . . .
H21 H -0.153026 0.586349 0.378035 0.066 Uiso 1 1 calc R U . . .
C22 C -0.2735(3) 1.0531(2) 0.0683(2) 0.0517(7) Uani 1 1 d . . . . .
H22A H -0.345627 1.069878 0.032171 0.062 Uiso 1 1 calc R U . . .
H22B H -0.202326 1.097365 0.075315 0.062 Uiso 1 1 calc R U . . .
C23 C 0.6165(3) 0.5394(2) 0.96723(18) 0.0447(6) Uani 1 1 d . . . . .
C24 C 0.1569(2) 0.6433(2) 0.6247(2) 0.0507(7) Uani 1 1 d . . . . .
H24 H 0.081971 0.644938 0.583579 0.061 Uiso 1 1 calc R U . . .
C25 C 0.7785(3) 0.3502(2) 0.7986(2) 0.0526(7) Uani 1 1 d . . . . .
H25 H 0.827291 0.323630 0.838452 0.063 Uiso 1 1 calc R U . . .
C26 C -0.1772(3) 0.8362(2) -0.04638(18) 0.0458(7) Uani 1 1 d . . . . .
C27 C -0.0873(3) 0.7775(2) -0.04649(19) 0.0517(7) Uani 1 1 d . . . . .
C28 C 0.8010(3) 0.3542(2) 0.7240(2) 0.0507(7) Uani 1 1 d . . . . .
H28 H 0.865117 0.328728 0.714015 0.061 Uiso 1 1 calc R U . . .
C29 C 0.6874(3) 0.7917(2) 1.12675(19) 0.0549(8) Uani 1 1 d . . . . .
H29 H 0.670488 0.852316 1.141909 0.066 Uiso 1 1 calc R U . . .
C30 C 0.6549(3) 0.3845(2) 0.8960(2) 0.0541(7) Uani 1 1 d . . . . .
H30A H 0.567733 0.360810 0.876804 0.065 Uiso 1 1 calc R U . . .
H30B H 0.697005 0.340925 0.922334 0.065 Uiso 1 1 calc R U . . .
C31 C 0.7465(2) 0.67817(18) 0.6017(2) 0.0456(7) Uani 1 1 d . . . . .
C32 C 0.2273(3) 0.9027(2) 0.1344(2) 0.0527(7) Uani 1 1 d . . . . .
H32A H 0.266830 0.967145 0.143641 0.063 Uiso 1 1 calc R U . . .
H32B H 0.270544 0.858867 0.108426 0.063 Uiso 1 1 calc R U . . .
C33 C 0.6664(2) 0.6340(2) 1.04222(17) 0.0436(6) Uani 1 1 d . . . . .
C34 C 0.3708(2) 0.6356(2) 0.74519(19) 0.0515(7) Uani 1 1 d . . . . .
H34 H 0.445420 0.631281 0.784723 0.062 Uiso 1 1 calc R U . . .
C35 C 0.7736(3) 0.5800(2) 0.5896(3) 0.0548(8) Uani 1 1 d . . . . .
C36 C -0.1804(2) 1.0780(2) 0.3162(2) 0.0526(8) Uani 1 1 d . . . . .
H36 H -0.110268 1.079449 0.363977 0.063 Uiso 1 1 calc R U . . .
C37 C 0.1726(3) 0.6625(2) 0.7142(2) 0.0540(8) Uani 1 1 d . . . . .
H37 H 0.109165 0.677662 0.732410 0.065 Uiso 1 1 calc R U . . .
C38 C 0.2971(3) 0.6813(3) 0.87506(19) 0.0534(8) Uani 1 1 d . . . . .
H38A H 0.290351 0.746911 0.898978 0.064 Uiso 1 1 calc R U . . .
H38B H 0.230712 0.639832 0.877483 0.064 Uiso 1 1 calc R U . . .
C39 C -0.3809(3) 1.0730(3) 0.1773(2) 0.0616(9) Uani 1 1 d . . . . .
H39 H -0.452286 1.071636 0.130531 0.074 Uiso 1 1 calc R U . . .
C40 C -0.1738(3) 1.0673(2) 0.2333(2) 0.0556(8) Uani 1 1 d . . . . .
H40 H -0.100626 1.061795 0.225772 0.067 Uiso 1 1 calc R U . . .
C41 C 0.6438(3) 0.4261(3) 0.6798(2) 0.0547(8) Uani 1 1 d . . . . .
H41 H 0.596096 0.452055 0.638758 0.066 Uiso 1 1 calc R U . . .
C42 C 0.0437(3) 0.7941(2) 0.01606(19) 0.0519(7) Uani 1 1 d . . . . .
C43 C -0.3802(3) 1.0834(3) 0.2626(2) 0.0562(8) Uani 1 1 d . . . . .
H43 H -0.452431 1.088565 0.271763 0.067 Uiso 1 1 calc R U . . .
C44 C 0.6932(8) 0.8579(7) 0.6122(5) 0.0373(16) Uani 0.6 1 d . U P A 1
H44 H 0.675498 0.917698 0.614394 0.045 Uiso 0.6 1 calc R U P A 1
C45 C 0.6150(3) 0.4246(3) 0.7521(2) 0.0568(8) Uani 1 1 d . . . . .
H45 H 0.549480 0.449473 0.759789 0.068 Uiso 1 1 calc R U . . .
C46 C -0.1356(3) 0.6938(3) -0.1181(2) 0.0761(11) Uani 1 1 d . . . . .
H46 H -0.092022 0.646610 -0.128816 0.091 Uiso 1 1 calc R U . . .
C47 C -0.3160(2) 0.7473(2) 0.3852(3) 0.0611(9) Uani 1 1 d . . . . .
H47 H -0.396482 0.753430 0.372629 0.073 Uiso 1 1 calc R U . . .
C48 C 0.8390(7) 0.7560(6) 0.6267(5) 0.0431(16) Uani 0.6 1 d . U P A 1
H48 H 0.918694 0.748247 0.637762 0.052 Uiso 0.6 1 calc R U P A 1
O13 O 0.0395(4) 0.5066(3) -0.2338(3) 0.1301(14) Uani 1 1 d G . . . .
H13A H 0.037973 0.515450 -0.181205 0.195 Uiso 1 1 d G U . . .
H13B H 0.029863 0.446261 -0.256516 0.195 Uiso 1 1 d G U . . .
C49 C 0.7686(3) 0.6486(3) 1.1183(2) 0.0633(9) Uani 1 1 d . . . . .
H49 H 0.812659 0.601771 1.127145 0.076 Uiso 1 1 calc R U . . .
C50 C -0.2847(3) 0.7916(3) -0.1195(2) 0.0608(9) Uani 1 1 d . . . . .
H50 H -0.352964 0.818512 -0.131540 0.073 Uiso 1 1 calc R U . . .
C51 C -0.2894(3) 0.6570(2) 0.3709(3) 0.0790(13) Uani 1 1 d . . . . .
H51 H -0.352023 0.603031 0.349553 0.095 Uiso 1 1 calc R U . . .
C52 C 0.8132(6) 0.8468(5) 0.6354(4) 0.0477(15) Uani 0.6 1 d . U P A 1
H52 H 0.876766 0.900173 0.656870 0.057 Uiso 0.6 1 calc R U P A 1
C54 C 0.8142(10) 0.8506(8) 0.6824(8) 0.065(3) Uani 0.4 1 d . U P A 2
H54 H 0.876485 0.905150 0.717154 0.078 Uiso 0.4 1 calc R U P A 2
C53 C 0.6945(13) 0.8585(11) 0.6472(8) 0.049(3) Uani 0.4 1 d . U P A 2
H53 H 0.675626 0.918141 0.664225 0.058 Uiso 0.4 1 calc R U P A 2
C55 C 0.8403(11) 0.7621(10) 0.6659(8) 0.055(3) Uani 0.4 1 d . U P A 2
H55 H 0.918768 0.755408 0.696075 0.066 Uiso 0.4 1 calc R U P A 2
O6 O 0.8792(2) 0.57295(19) 0.6283(2) 0.0905(8) Uani 1 1 d . 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
O4 Zn2 O9 153.75(7) . 2_576 ?
O4 Zn2 O10 94.55(7) . 2_576 ?
O4 Zn2 O3 115.78(7) . . ?
O4 Zn2 N5 93.34(7) . . ?
O4 Zn2 N8 91.59(8) . 2_576 ?
O9 Zn2 O10 59.20(6) 2_576 2_576 ?
O9 Zn2 N8 88.27(7) 2_576 2_576 ?
O3 Zn2 O9 90.41(7) . 2_576 ?
O3 Zn2 O10 149.33(6) . 2_576 ?
O3 Zn2 N5 89.43(8) . . ?
O3 Zn2 N8 86.30(8) . 2_576 ?
N5 Zn2 O9 88.36(7) . 2_576 ?
N5 Zn2 O10 93.47(8) . 2_576 ?
N5 Zn2 N8 174.54(7) . 2_576 ?
N8 Zn2 O10 88.50(8) 2_576 2_576 ?
O1 Zn1 O5 137.05(9) . 2_666 ?
O1 Zn1 N1 93.90(7) . . ?
O1 Zn1 O2 121.98(8) . . ?
O1 Zn1 N4 93.73(8) . 2_666 ?
O5 Zn1 N1 88.82(8) 2_666 . ?
O5 Zn1 O2 100.97(9) 2_666 . ?
O5 Zn1 N4 90.46(8) 2_666 2_666 ?
N1 Zn1 N4 169.54(8) . 2_666 ?
O2 Zn1 N1 85.52(9) . . ?
O2 Zn1 N4 84.37(9) . 2_666 ?
C29 S1 C49 91.41(16) . . ?
C50 S2 C46 91.18(16) . . ?
C3 O1 Zn1 120.43(14) . . ?
C6 O4 Zn2 124.97(15) . . ?
C7 O9 Zn2 92.36(13) . 2_576 ?
C7 O10 Zn2 86.96(14) . 2_576 ?
C3 O3 Zn2 171.99(18) . . ?
C8 N5 Zn2 123.92(16) . . ?
C8 N5 C12 117.3(2) . . ?
C12 N5 Zn2 118.52(16) . . ?
C35 O5 Zn1 106.26(18) . 2_666 ?
C20 N1 Zn1 117.25(17) . . ?
C24 N1 Zn1 125.95(17) . . ?
C24 N1 C20 116.6(2) . . ?
C6 O2 Zn1 169.89(19) . . ?
C36 N8 Zn2 120.45(18) . 2_576 ?
C43 N8 Zn2 122.76(18) . 2_576 ?
C43 N8 C36 116.7(2) . . ?
C18 N7 H7 119.3 . . ?
C18 N7 C22 121.5(3) . . ?
C22 N7 H7 119.3 . . ?
C2 C1 H1 119.8 . . ?
C9 C1 H1 119.8 . . ?
C9 C1 C2 120.4(2) . . ?
C28 N4 Zn1 124.79(18) . 2_666 ?
C41 N4 Zn1 118.70(19) . 2_666 ?
C41 N4 C28 116.3(2) . . ?
C1 C2 C3 120.2(2) . . ?
C21 C2 C1 119.6(2) . . ?
C21 C2 C3 120.2(2) . . ?
C23 N3 H3 118.8 . . ?
C23 N3 C30 122.4(3) . . ?
C30 N3 H3 118.8 . . ?
O1 C3 C2 116.78(19) . . ?
O3 C3 O1 124.1(2) . . ?
O3 C3 C2 119.15(19) . . ?
C5 C4 C6 120.3(2) . . ?
C5 C4 C44 119.4(4) . . ?
C5 C4 C53 117.6(6) . . ?
C44 C4 C6 119.6(4) . . ?
C53 C4 C6 119.8(6) . . ?
C32 N6 H6 119.1 . . ?
C42 N6 H6 119.1 . . ?
C42 N6 C32 121.8(3) . . ?
C4 C5 H5 119.7 . . ?
C31 C5 C4 120.6(2) . . ?
C31 C5 H5 119.7 . . ?
C17 N2 H2 118.5 . . ?
C17 N2 C38 123.0(3) . . ?
C38 N2 H2 118.5 . . ?
O4 C6 C4 117.2(2) . . ?
O2 C6 O4 125.3(2) . . ?
O2 C6 C4 117.4(2) . . ?
O9 C7 Zn2 58.04(12) . 2_576 ?
O9 C7 O10 121.5(2) . . ?
O9 C7 C9 118.63(19) . . ?
O10 C7 Zn2 63.43(13) . 2_576 ?
O10 C7 C9 119.9(2) . . ?
C9 C7 Zn2 176.56(17) . 2_576 ?
N5 C8 H8 118.6 . . ?
N5 C8 C11 122.8(2) . . ?
C11 C8 H8 118.6 . . ?
C1 C9 C7 119.9(2) . . ?
C47 C9 C1 119.5(2) . . ?
C47 C9 C7 120.6(2) . . ?
C12 C10 H10 120.2 . . ?
C12 C10 C16 119.6(2) . . ?
C16 C10 H10 120.2 . . ?
C8 C11 H11 120.0 . . ?
C8 C11 C16 120.0(2) . . ?
C16 C11 H11 120.0 . . ?
N5 C12 C10 123.2(2) . . ?
N5 C12 H12 118.4 . . ?
C10 C12 H12 118.4 . . ?
C29 C13 C17 116.2(3) . . ?
C29 C13 C33 111.2(2) . . ?
C33 C13 C17 132.6(2) . . ?
C34 C14 C38 123.4(2) . . ?
C37 C14 C34 116.7(3) . . ?
C37 C14 C38 119.9(2) . . ?
C25 C15 C30 121.7(3) . . ?
C25 C15 C45 116.8(3) . . ?
C45 C15 C30 121.4(3) . . ?
C10 C16 C32 122.1(2) . . ?
C11 C16 C10 117.1(2) . . ?
C11 C16 C32 120.8(2) . . ?
O8 C17 N2 122.6(3) . . ?
O8 C17 C13 119.9(3) . . ?
N2 C17 C13 117.3(3) . . ?
O14 C18 N7 121.0(3) . . ?
O14 C18 C26 123.8(2) . . ?
N7 C18 C26 115.1(3) . . ?
C39 C19 C22 121.2(3) . . ?
C40 C19 C22 121.8(2) . . ?
C40 C19 C39 117.0(3) . . ?
H11A O11 H11B 104.5 . . ?
N1 C20 H20 118.2 . . ?
N1 C20 C34 123.5(2) . . ?
C34 C20 H20 118.2 . . ?
C2 C21 H21 120.0 . . ?
C51 C21 C2 119.9(2) . . ?
C51 C21 H21 120.0 . . ?
N7 C22 C19 113.1(2) . . ?
N7 C22 H22A 109.0 . . ?
N7 C22 H22B 109.0 . . ?
C19 C22 H22A 109.0 . . ?
C19 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
O7 C23 N3 120.9(3) . . ?
O7 C23 C33 122.3(3) . . ?
N3 C23 C33 116.7(3) . . ?
N1 C24 H24 118.5 . . ?
N1 C24 C37 123.0(2) . . ?
C37 C24 H24 118.5 . . ?
C15 C25 H25 120.3 . . ?
C28 C25 C15 119.4(3) . . ?
C28 C25 H25 120.3 . . ?
C27 C26 C18 129.1(3) . . ?
C50 C26 C18 120.6(3) . . ?
C50 C26 C27 110.3(3) . . ?
C26 C27 C42 131.6(3) . . ?
C46 C27 C26 110.8(3) . . ?
C46 C27 C42 117.6(3) . . ?
N4 C28 C25 123.9(3) . . ?
N4 C28 H28 118.0 . . ?
C25 C28 H28 118.0 . . ?
S1 C29 H29 123.3 . . ?
C13 C29 S1 113.3(2) . . ?
C13 C29 H29 123.3 . . ?
N3 C30 C15 111.6(2) . . ?
N3 C30 H30A 109.3 . . ?
N3 C30 H30B 109.3 . . ?
C15 C30 H30A 109.3 . . ?
C15 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C5 C31 C35 119.7(2) . . ?
C5 C31 C55 117.7(5) . . ?
C48 C31 C5 119.6(4) . . ?
C48 C31 C35 119.9(4) . . ?
C55 C31 C35 119.9(6) . . ?
N6 C32 C16 114.6(2) . . ?
N6 C32 H32A 108.6 . . ?
N6 C32 H32B 108.6 . . ?
C16 C32 H32A 108.6 . . ?
C16 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C13 C33 C23 127.6(2) . . ?
C49 C33 C13 110.9(3) . . ?
C49 C33 C23 121.5(3) . . ?
C14 C34 H34 120.2 . . ?
C20 C34 C14 119.6(2) . . ?
C20 C34 H34 120.2 . . ?
O5 C35 C31 118.7(3) . . ?
O6 C35 O5 122.4(3) . . ?
O6 C35 C31 119.0(3) . . ?
N8 C36 H36 118.2 . . ?
N8 C36 C40 123.6(3) . . ?
C40 C36 H36 118.2 . . ?
C14 C37 H37 119.7 . . ?
C24 C37 C14 120.5(2) . . ?
C24 C37 H37 119.7 . . ?
N2 C38 C14 114.9(2) . . ?
N2 C38 H38A 108.6 . . ?
N2 C38 H38B 108.6 . . ?
C14 C38 H38A 108.6 . . ?
C14 C38 H38B 108.6 . . ?
H38A C38 H38B 107.5 . . ?
C19 C39 H39 120.1 . . ?
C43 C39 C19 119.9(3) . . ?
C43 C39 H39 120.1 . . ?
C19 C40 H40 120.2 . . ?
C36 C40 C19 119.7(3) . . ?
C36 C40 H40 120.2 . . ?
N4 C41 H41 118.3 . . ?
N4 C41 C45 123.4(3) . . ?
C45 C41 H41 118.3 . . ?
N6 C42 C27 118.7(3) . . ?
O12 C42 N6 121.4(3) . . ?
O12 C42 C27 119.9(3) . . ?
N8 C43 C39 123.2(3) . . ?
N8 C43 H43 118.4 . . ?
C39 C43 H43 118.4 . . ?
C4 C44 H44 120.5 . . ?
C52 C44 C4 119.1(8) . . ?
C52 C44 H44 120.5 . . ?
C15 C45 H45 120.0 . . ?
C41 C45 C15 120.1(3) . . ?
C41 C45 H45 120.0 . . ?
S2 C46 H46 123.1 . . ?
C27 C46 S2 113.8(3) . . ?
C27 C46 H46 123.1 . . ?
C9 C47 H47 119.9 . . ?
C9 C47 C51 120.2(2) . . ?
C51 C47 H47 119.9 . . ?
C31 C48 H48 120.0 . . ?
C31 C48 C52 119.9(7) . . ?
C52 C48 H48 120.0 . . ?
H13A O13 H13B 104.4 . . ?
S1 C49 H49 123.4 . . ?
C33 C49 S1 113.1(3) . . ?
C33 C49 H49 123.4 . . ?
S2 C50 H50 123.0 . . ?
C26 C50 S2 113.9(2) . . ?
C26 C50 H50 123.0 . . ?
C21 C51 C47 120.3(3) . . ?
C21 C51 H51 119.8 . . ?
C47 C51 H51 119.8 . . ?
C44 C52 C48 120.4(7) . . ?
C44 C52 H52 119.8 . . ?
C48 C52 H52 119.8 . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C55 C54 C53 119.3(12) . . ?
C4 C53 H53 119.1 . . ?
C54 C53 C4 121.7(12) . . ?
C54 C53 H53 119.1 . . ?
C31 C55 H55 119.8 . . ?
C54 C55 C31 120.4(10) . . ?
C54 C55 H55 119.8 . . ?
C35 O6 Zn1 77.7(2) . 2_666 ?
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 O4 2.0183(15) . ?
Zn2 O9 2.1528(16) 2_576 ?
Zn2 O10 2.2706(19) 2_576 ?
Zn2 O3 2.0793(17) . ?
Zn2 N5 2.144(2) . ?
Zn2 N8 2.177(2) 2_576 ?
Zn1 O1 1.9957(15) . ?
Zn1 O5 2.0269(18) 2_666 ?
Zn1 N1 2.163(2) . ?
Zn1 O2 2.0329(18) . ?
Zn1 N4 2.166(2) 2_666 ?
S1 C29 1.689(3) . ?
S1 C49 1.692(4) . ?
S2 C46 1.689(4) . ?
S2 C50 1.684(3) . ?
O1 C3 1.270(3) . ?
O4 C6 1.258(3) . ?
O9 C7 1.253(3) . ?
O10 C7 1.254(3) . ?
O3 C3 1.221(3) . ?
N5 C8 1.337(3) . ?
N5 C12 1.344(3) . ?
O7 C23 1.238(3) . ?
O14 C18 1.227(3) . ?
O5 C35 1.238(4) . ?
N1 C20 1.337(3) . ?
N1 C24 1.329(3) . ?
O2 C6 1.220(3) . ?
N8 C36 1.333(3) . ?
N8 C43 1.323(3) . ?
O8 C17 1.241(4) . ?
N7 H7 0.8600 . ?
N7 C18 1.351(3) . ?
N7 C22 1.455(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(3) . ?
C1 C9 1.389(3) . ?
N4 C28 1.334(4) . ?
N4 C41 1.331(3) . ?
C2 C3 1.497(3) . ?
C2 C21 1.391(3) . ?
N3 H3 0.8600 . ?
N3 C23 1.339(4) . ?
N3 C30 1.454(4) . ?
C4 C5 1.392(3) . ?
C4 C6 1.501(3) . ?
C4 C44 1.395(9) . ?
C4 C53 1.416(14) . ?
N6 H6 0.8600 . ?
N6 C32 1.450(3) . ?
N6 C42 1.312(4) . ?
C5 H5 0.9300 . ?
C5 C31 1.381(3) . ?
N2 H2 0.8600 . ?
N2 C17 1.324(4) . ?
N2 C38 1.455(3) . ?
C7 C9 1.501(3) . ?
O12 C42 1.238(4) . ?
C8 H8 0.9300 . ?
C8 C11 1.374(4) . ?
C9 C47 1.384(4) . ?
C10 H10 0.9300 . ?
C10 C12 1.369(4) . ?
C10 C16 1.391(3) . ?
C11 H11 0.9300 . ?
C11 C16 1.386(3) . ?
C12 H12 0.9300 . ?
C13 C17 1.500(4) . ?
C13 C29 1.362(4) . ?
C13 C33 1.439(4) . ?
C14 C34 1.380(4) . ?
C14 C37 1.373(4) . ?
C14 C38 1.503(4) . ?
C15 C25 1.375(4) . ?
C15 C30 1.505(4) . ?
C15 C45 1.385(4) . ?
C16 C32 1.505(4) . ?
C18 C26 1.489(4) . ?
C19 C22 1.510(4) . ?
C19 C39 1.376(4) . ?
C19 C40 1.373(4) . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8498 . ?
C20 H20 0.9300 . ?
C20 C34 1.371(4) . ?
C21 H21 0.9300 . ?
C21 C51 1.381(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C33 1.493(4) . ?
C24 H24 0.9300 . ?
C24 C37 1.370(4) . ?
C25 H25 0.9300 . ?
C25 C28 1.366(4) . ?
C26 C27 1.452(4) . ?
C26 C50 1.367(4) . ?
C27 C42 1.500(4) . ?
C27 C46 1.361(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C35 1.504(3) . ?
C31 C48 1.372(9) . ?
C31 C55 1.450(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C49 1.368(4) . ?
C34 H34 0.9300 . ?
C35 O6 1.235(4) . ?
C36 H36 0.9300 . ?
C36 C40 1.367(4) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39 0.9300 . ?
C39 C43 1.374(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C45 1.358(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C44 C52 1.390(11) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C47 C51 1.387(4) . ?
C48 H48 0.9300 . ?
C48 C52 1.398(11) . ?
O13 H13A 0.8503 . ?
O13 H13B 0.8505 . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.377(18) . ?
C54 C55 1.360(18) . ?
C53 H53 0.9300 . ?
C55 H55 0.9300 . ?
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 O4 C6 O2 -0.9(4) . . . . ?
Zn2 O4 C6 C4 -179.92(16) . . . . ?
Zn2 O9 C7 O10 -0.6(3) 2_576 . . . ?
Zn2 O9 C7 C9 179.0(2) 2_576 . . . ?
Zn2 O10 C7 O9 0.6(3) 2_576 . . . ?
Zn2 O10 C7 C9 -179.0(2) 2_576 . . . ?
Zn2 N5 C8 C11 -173.60(19) . . . . ?
Zn2 N5 C12 C10 174.1(2) . . . . ?
Zn2 N8 C36 C40 176.7(3) 2_576 . . . ?
Zn2 N8 C43 C39 -176.7(3) 2_576 . . . ?
Zn1 O1 C3 O3 10.6(3) . . . . ?
Zn1 O1 C3 C2 -168.36(15) . . . . ?
Zn1 O5 C35 C31 179.1(2) 2_666 . . . ?
Zn1 O5 C35 O6 -1.5(4) 2_666 . . . ?
Zn1 N1 C20 C34 173.4(3) . . . . ?
Zn1 N1 C24 C37 -172.3(2) . . . . ?
Zn1 O2 C6 O4 16.4(14) . . . . ?
Zn1 O2 C6 C4 -164.6(11) . . . . ?
Zn1 N4 C28 C25 -176.4(2) 2_666 . . . ?
Zn1 N4 C41 C45 176.4(3) 2_666 . . . ?
O9 C7 C9 C1 -6.2(4) . . . . ?
O9 C7 C9 C47 172.7(3) . . . . ?
O10 C7 C9 C1 173.5(2) . . . . ?
O10 C7 C9 C47 -7.6(4) . . . . ?
N5 C8 C11 C16 0.3(4) . . . . ?
O7 C23 C33 C13 -19.2(4) . . . . ?
O7 C23 C33 C49 160.0(3) . . . . ?
O14 C18 C26 C27 23.5(5) . . . . ?
O14 C18 C26 C50 -154.4(3) . . . . ?
O5 C35 O6 Zn1 1.1(3) . . . 2_666 ?
N1 C20 C34 C14 -0.3(5) . . . . ?
N1 C24 C37 C14 -0.8(5) . . . . ?
N8 C36 C40 C19 -0.2(5) . . . . ?
N7 C18 C26 C27 -159.3(3) . . . . ?
N7 C18 C26 C50 22.8(4) . . . . ?
C1 C2 C3 O1 -172.3(2) . . . . ?
C1 C2 C3 O3 8.7(3) . . . . ?
C1 C2 C21 C51 0.5(5) . . . . ?
C1 C9 C47 C51 -0.4(5) . . . . ?
N4 C41 C45 C15 -0.5(5) . . . . ?
C2 C1 C9 C7 -179.5(2) . . . . ?
C2 C1 C9 C47 1.6(4) . . . . ?
C2 C21 C51 C47 0.7(6) . . . . ?
N3 C23 C33 C13 162.3(3) . . . . ?
N3 C23 C33 C49 -18.5(4) . . . . ?
C3 C2 C21 C51 179.4(3) . . . . ?
C4 C5 C31 C35 179.0(3) . . . . ?
C4 C5 C31 C48 -11.4(5) . . . . ?
C4 C5 C31 C55 17.6(7) . . . . ?
C4 C44 C52 C48 4.0(10) . . . . ?
C5 C4 C6 O4 179.8(2) . . . . ?
C5 C4 C6 O2 0.7(4) . . . . ?
C5 C4 C44 C52 -6.6(8) . . . . ?
C5 C4 C53 C54 11.0(13) . . . . ?
C5 C31 C35 O5 11.5(5) . . . . ?
C5 C31 C35 O6 -167.9(3) . . . . ?
C5 C31 C48 C52 8.6(8) . . . . ?
C5 C31 C55 C54 -13.7(14) . . . . ?
C6 C4 C5 C31 -179.4(2) . . . . ?
C6 C4 C44 C52 -176.9(5) . . . . ?
C6 C4 C53 C54 174.1(9) . . . . ?
C7 C9 C47 C51 -179.3(3) . . . . ?
C8 N5 C12 C10 -0.3(4) . . . . ?
C8 C11 C16 C10 -1.2(4) . . . . ?
C8 C11 C16 C32 176.2(3) . . . . ?
C9 C1 C2 C3 179.5(2) . . . . ?
C9 C1 C2 C21 -1.7(4) . . . . ?
C9 C47 C51 C21 -0.8(6) . . . . ?
C10 C16 C32 N6 -13.9(4) . . . . ?
C11 C16 C32 N6 168.9(2) . . . . ?
C12 N5 C8 C11 0.5(4) . . . . ?
C12 C10 C16 C11 1.3(4) . . . . ?
C12 C10 C16 C32 -176.1(3) . . . . ?
C13 C33 C49 S1 0.3(4) . . . . ?
C15 C25 C28 N4 1.0(5) . . . . ?
C16 C10 C12 N5 -0.6(4) . . . . ?
C17 N2 C38 C14 96.7(3) . . . . ?
C17 C13 C29 S1 178.1(2) . . . . ?
C17 C13 C33 C23 1.2(5) . . . . ?
C17 C13 C33 C49 -178.1(3) . . . . ?
C18 N7 C22 C19 -98.9(3) . . . . ?
C18 C26 C27 C42 0.1(5) . . . . ?
C18 C26 C27 C46 -179.3(3) . . . . ?
C18 C26 C50 S2 179.1(2) . . . . ?
C19 C39 C43 N8 0.4(6) . . . . ?
C20 N1 C24 C37 1.9(5) . . . . ?
C21 C2 C3 O1 8.8(4) . . . . ?
C21 C2 C3 O3 -170.2(3) . . . . ?
C22 N7 C18 O14 6.9(4) . . . . ?
C22 N7 C18 C26 -170.3(2) . . . . ?
C22 C19 C39 C43 -180.0(3) . . . . ?
C22 C19 C40 C36 179.8(3) . . . . ?
C23 N3 C30 C15 92.1(3) . . . . ?
C23 C33 C49 S1 -179.0(2) . . . . ?
C24 N1 C20 C34 -1.3(5) . . . . ?
C25 C15 C30 N3 105.6(3) . . . . ?
C25 C15 C45 C41 -0.1(5) . . . . ?
C26 C27 C42 N6 -17.6(5) . . . . ?
C26 C27 C42 O12 163.5(3) . . . . ?
C26 C27 C46 S2 1.1(4) . . . . ?
C27 C26 C50 S2 0.8(4) . . . . ?
C28 N4 C41 C45 1.3(5) . . . . ?
C29 S1 C49 C33 -0.4(3) . . . . ?
C29 C13 C17 O8 27.4(4) . . . . ?
C29 C13 C17 N2 -148.7(3) . . . . ?
C29 C13 C33 C23 179.3(3) . . . . ?
C29 C13 C33 C49 0.0(4) . . . . ?
C30 N3 C23 O7 0.6(4) . . . . ?
C30 N3 C23 C33 179.1(2) . . . . ?
C30 C15 C25 C28 -179.3(3) . . . . ?
C30 C15 C45 C41 179.1(3) . . . . ?
C31 C35 O6 Zn1 -179.5(3) . . . 2_666 ?
C31 C48 C52 C44 -5.0(10) . . . . ?
C32 N6 C42 O12 -3.7(5) . . . . ?
C32 N6 C42 C27 177.3(3) . . . . ?
C33 C13 C17 O8 -154.7(3) . . . . ?
C33 C13 C17 N2 29.2(4) . . . . ?
C33 C13 C29 S1 -0.3(3) . . . . ?
C34 C14 C37 C24 -0.8(5) . . . . ?
C34 C14 C38 N2 -3.6(5) . . . . ?
C35 C31 C48 C52 178.2(5) . . . . ?
C35 C31 C55 C54 -175.1(9) . . . . ?
C36 N8 C43 C39 -0.6(5) . . . . ?
C37 C14 C34 C20 1.4(5) . . . . ?
C37 C14 C38 N2 175.6(3) . . . . ?
C38 N2 C17 O8 -0.3(4) . . . . ?
C38 N2 C17 C13 175.7(2) . . . . ?
C38 C14 C34 C20 -179.4(3) . . . . ?
C38 C14 C37 C24 179.9(3) . . . . ?
C39 C19 C22 N7 -106.3(3) . . . . ?
C39 C19 C40 C36 0.0(5) . . . . ?
C40 C19 C22 N7 73.8(4) . . . . ?
C40 C19 C39 C43 -0.1(5) . . . . ?
C41 N4 C28 C25 -1.6(5) . . . . ?
C42 N6 C32 C16 -87.2(3) . . . . ?
C42 C27 C46 S2 -178.4(3) . . . . ?
C43 N8 C36 C40 0.5(5) . . . . ?
C44 C4 C5 C31 10.4(5) . . . . ?
C44 C4 C6 O4 -10.0(5) . . . . ?
C44 C4 C6 O2 170.9(4) . . . . ?
C45 C15 C25 C28 -0.1(5) . . . . ?
C45 C15 C30 N3 -73.6(4) . . . . ?
C46 S2 C50 C26 -0.2(3) . . . . ?
C46 C27 C42 N6 161.7(3) . . . . ?
C46 C27 C42 O12 -17.2(5) . . . . ?
C48 C31 C35 O5 -158.1(4) . . . . ?
C48 C31 C35 O6 22.6(6) . . . . ?
C49 S1 C29 C13 0.4(3) . . . . ?
C50 S2 C46 C27 -0.5(3) . . . . ?
C50 C26 C27 C42 178.1(3) . . . . ?
C50 C26 C27 C46 -1.2(4) . . . . ?
C53 C4 C5 C31 -16.3(7) . . . . ?
C53 C4 C6 O4 17.1(6) . . . . ?
C53 C4 C6 O2 -162.0(6) . . . . ?
C53 C54 C55 C31 8.7(18) . . . . ?
C55 C31 C35 O5 172.5(6) . . . . ?
C55 C31 C35 O6 -6.9(7) . . . . ?
C55 C54 C53 C4 -7.4(18) . . . . ?
