#------------------------------------------------------------------------------
#$Date: 2021-01-07 07:28:50 +0100 (jue 07 de ene de 2021) $
#$Revision: 260779 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/43/7704386.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_7704386
loop_
_publ_author_name
'Ballesteros Ii, Moises'
'Tsui, Emily Y.'
_publ_section_title
;
 Sulfur transfer reactions of a zinc tetrasulfanido complex.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16305
_journal_page_last               16311
_journal_paper_doi               10.1039/d0dt01384f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C38 H22 N6 O4 S6 Zn, 2(C8 H20 N), C2 H3 N'
_chemical_formula_sum            'C56 H65 N9 O4 S6 Zn'
_chemical_formula_weight         1185.90
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2020-04-10 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                107.544(2)
_cell_angle_beta                 105.251(2)
_cell_angle_gamma                98.746(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7592(15)
_cell_length_b                   13.6618(17)
_cell_length_c                   18.171(2)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.041
_cell_measurement_theta_min      2.366
_cell_volume                     2820.1(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_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  0.0540
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56690
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         1.244
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0893 before and 0.0536 after correction. The Ratio of minimum to maximum transmission is 0.8566. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.135
_refine_diff_density_max         1.432
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         11508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0725P)²+1.2411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9162
_reflns_number_total             11508
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01384f2.cif
_cod_data_source_block           mb_2_275_full
_cod_depositor_comments
'Adding full bibliography for 7704386--7704387.cif.'
_cod_database_code               7704386
_shelx_shelxl_version_number     2017/1
_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, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C39(H39A,H39B), C45(H45A,H45B), C41(H41A,H41B), C49(H49A,
 H49B), C51(H51A,H51B), C53(H53A,H53B), C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C11(H11), C34(H34), C21(H21), C9(H9), C22(H22), C30(H30), C10(H10),
 C28(H28), C23(H23), C18(H18), C15(H15), C37(H37), C17(H17), C2(H2), C5(H5),
 C16(H16), C35(H35), C36(H36), C4(H4), C29(H29), C3(H3)
2.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C40(H40A,H40B,H40C), C56(H56A,H56B,
 H56C), C50(H50A,H50B,H50C), C54(H54A,H54B,H54C), C46(H46A,H46B,H46C), C52(H52A,
 H52B,H52C), C48(H48A,H48B,H48C)
;
_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 0.73566(2) 0.75402(2) 0.26361(2) 0.01388(9) Uani 1 1 d . . . . .
S1 S 0.76530(6) 0.72466(5) 0.52628(4) 0.02185(15) Uani 1 1 d . . . . .
S3 S 0.79939(5) 0.51161(5) 0.40516(4) 0.01973(14) Uani 1 1 d . . . . .
S2 S 0.80022(6) 0.58154(6) 0.52226(4) 0.02278(15) Uani 1 1 d . . . . .
S4 S 0.53390(6) 0.83393(6) 0.02858(4) 0.02371(15) Uani 1 1 d . . . . .
S6 S 0.80184(6) 0.90402(6) 0.07114(4) 0.02491(16) Uani 1 1 d . . . . .
S5 S 0.65571(6) 0.88583(6) -0.01666(4) 0.02822(17) Uani 1 1 d . . . . .
O3 O 0.76305(15) 0.43858(14) 0.23775(11) 0.0207(4) Uani 1 1 d . . . . .
O4 O 0.41203(15) 0.74446(15) 0.10876(12) 0.0231(4) Uani 1 1 d . . . . .
O1 O 0.98485(15) 0.94581(15) 0.21205(11) 0.0216(4) Uani 1 1 d . . . . .
O2 O 0.72131(16) 0.91431(15) 0.50115(11) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.83990(16) 0.89891(16) 0.34430(12) 0.0140(4) Uani 1 1 d . . . . .
N4 N 0.80726(16) 0.62323(16) 0.28218(12) 0.0143(4) Uani 1 1 d . . . . .
N5 N 0.61552(17) 0.61785(17) 0.18274(12) 0.0153(4) Uani 1 1 d . . . . .
N3 N 0.68478(17) 0.78324(16) 0.37472(12) 0.0150(4) Uani 1 1 d . . . . .
N1 N 0.85167(17) 0.80044(17) 0.20096(13) 0.0169(4) Uani 1 1 d . . . . .
N6 N 0.59784(17) 0.81060(16) 0.19486(12) 0.0154(4) Uani 1 1 d . . . . .
N7 N 0.95499(17) 0.27636(17) 0.17717(13) 0.0183(5) Uani 1 1 d . . . . .
N8 N 0.69990(19) 1.06361(19) 0.73156(14) 0.0249(5) Uani 1 1 d . . . . .
C12 C 0.8254(2) 0.94250(19) 0.41602(15) 0.0149(5) Uani 1 1 d . . . . .
C13 C 0.7374(2) 0.87632(19) 0.43464(15) 0.0154(5) Uani 1 1 d . . . . .
C27 C 0.6357(2) 0.5237(2) 0.17778(15) 0.0167(5) Uani 1 1 d . . . . .
C26 C 0.7440(2) 0.5256(2) 0.23720(15) 0.0154(5) Uani 1 1 d . . . . .
C31 C 0.5187(2) 0.6247(2) 0.13517(15) 0.0165(5) Uani 1 1 d . . . . .
C33 C 0.6000(2) 0.9138(2) 0.19595(15) 0.0161(5) Uani 1 1 d . . . . .
C7 C 0.9191(2) 0.8974(2) 0.23753(15) 0.0161(5) Uani 1 1 d . . . . .
C32 C 0.5058(2) 0.7354(2) 0.14587(15) 0.0166(5) Uani 1 1 d . . . . .
C20 C 0.9214(2) 0.59059(19) 0.40198(15) 0.0165(5) Uani 1 1 d . . . . .
C24 C 1.0068(2) 0.6998(2) 0.34133(15) 0.0175(5) Uani 1 1 d . . . . .
H24 H 1.001398 0.731894 0.302497 0.021 Uiso 1 1 calc R . . . .
C14 C 0.6037(2) 0.71616(19) 0.38885(15) 0.0163(5) Uani 1 1 d . . . . .
C11 C 0.8864(2) 1.0437(2) 0.46877(16) 0.0194(5) Uani 1 1 d . . . . .
H11 H 0.874507 1.073683 0.518147 0.023 Uiso 1 1 calc R . . . .
C34 C 0.6368(2) 0.9994(2) 0.27115(16) 0.0203(5) Uani 1 1 d . . . . .
H34 H 0.656810 0.986030 0.319563 0.024 Uiso 1 1 calc R . . . .
C8 C 0.9141(2) 0.95283(19) 0.32162(15) 0.0146(5) Uani 1 1 d . . . . .
C21 C 1.0263(2) 0.6094(2) 0.45962(16) 0.0199(5) Uani 1 1 d . . . . .
H21 H 1.032518 0.579836 0.499978 0.024 Uiso 1 1 calc R . . . .
C9 C 0.9793(2) 1.0533(2) 0.37191(16) 0.0186(5) Uani 1 1 d . . . . .
H9 H 1.031694 1.089450 0.355859 0.022 Uiso 1 1 calc R . . . .
C22 C 1.1207(2) 0.6713(2) 0.45749(16) 0.0218(6) Uani 1 1 d . . . . .
H22 H 1.190478 0.682446 0.495471 0.026 Uiso 1 1 calc R . . . .
C30 C 0.4386(2) 0.5350(2) 0.07957(16) 0.0233(6) Uani 1 1 d . . . . .
H30 H 0.370968 0.540419 0.047829 0.028 Uiso 1 1 calc R . . . .
C1 C 0.8211(2) 0.7739(2) 0.05504(16) 0.0198(5) Uani 1 1 d . . . . .
C25 C 0.9102(2) 0.63575(19) 0.34107(15) 0.0149(5) Uani 1 1 d . . . . .
C10 C 0.9653(2) 1.0994(2) 0.44679(16) 0.0208(5) Uani 1 1 d . . . . .
H10 H 1.008406 1.166852 0.481769 0.025 Uiso 1 1 calc R . . . .
C28 C 0.5596(2) 0.4306(2) 0.12164(16) 0.0223(6) Uani 1 1 d . . . . .
H28 H 0.574923 0.365129 0.117571 0.027 Uiso 1 1 calc R . . . .
C19 C 0.6257(2) 0.6849(2) 0.45717(16) 0.0184(5) Uani 1 1 d . . . . .
C23 C 1.1104(2) 0.7165(2) 0.39837(16) 0.0203(5) Uani 1 1 d . . . . .
H23 H 1.173651 0.758572 0.396784 0.024 Uiso 1 1 calc R . . . .
C18 C 0.5404(2) 0.6232(2) 0.47032(17) 0.0236(6) Uani 1 1 d . . . . .
H18 H 0.555844 0.605885 0.517122 0.028 Uiso 1 1 calc R . . . .
C6 C 0.8476(2) 0.7403(2) 0.12174(16) 0.0184(5) Uani 1 1 d . . . . .
C38 C 0.5716(2) 0.9382(2) 0.12490(16) 0.0200(5) Uani 1 1 d . . . . .
C15 C 0.4953(2) 0.6757(2) 0.33193(17) 0.0209(5) Uani 1 1 d . . . . .
H15 H 0.479334 0.691688 0.284536 0.025 Uiso 1 1 calc R . . . .
C37 C 0.5785(2) 1.0427(2) 0.12925(18) 0.0256(6) Uani 1 1 d . . . . .
H37 H 0.558802 1.057251 0.081337 0.031 Uiso 1 1 calc R . . . .
C17 C 0.4329(2) 0.5871(2) 0.41451(18) 0.0260(6) Uani 1 1 d . . . . .
H17 H 0.375830 0.546344 0.423752 0.031 Uiso 1 1 calc R . . . .
C2 C 0.8124(2) 0.7071(2) -0.02265(17) 0.0263(6) Uani 1 1 d . . . . .
H2 H 0.793580 0.729746 -0.066680 0.032 Uiso 1 1 calc R . . . .
C5 C 0.8652(2) 0.6386(2) 0.10745(17) 0.0238(6) Uani 1 1 d . . . . .
H5 H 0.881656 0.613910 0.150539 0.029 Uiso 1 1 calc R . . . .
C43 C 1.0294(2) 0.2368(2) 0.12798(17) 0.0235(6) Uani 1 1 d . . . . .
H43A H 1.023780 0.268943 0.086688 0.028 Uiso 1 1 calc R . . . .
H43B H 1.106596 0.261532 0.164168 0.028 Uiso 1 1 calc R . . . .
C39 C 0.9876(2) 0.3965(2) 0.20777(17) 0.0237(6) Uani 1 1 d . . . . .
H39A H 0.979248 0.418584 0.161017 0.028 Uiso 1 1 calc R . . . .
H39B H 0.935229 0.422475 0.234210 0.028 Uiso 1 1 calc R . . . .
C16 C 0.4114(2) 0.6126(2) 0.34464(19) 0.0263(6) Uani 1 1 d . . . . .
H16 H 0.339970 0.587065 0.305967 0.032 Uiso 1 1 calc R . . . .
C35 C 0.6437(2) 1.1022(2) 0.27450(18) 0.0256(6) Uani 1 1 d . . . . .
H35 H 0.668678 1.157223 0.324967 0.031 Uiso 1 1 calc R . . . .
C36 C 0.6140(2) 1.1248(2) 0.20363(18) 0.0265(6) Uani 1 1 d . . . . .
H36 H 0.618001 1.194294 0.206158 0.032 Uiso 1 1 calc R . . . .
C45 C 0.8316(2) 0.2371(2) 0.12545(17) 0.0255(6) Uani 1 1 d . . . . .
H45A H 0.810647 0.160284 0.107629 0.031 Uiso 1 1 calc R . . . .
H45B H 0.787757 0.263896 0.159634 0.031 Uiso 1 1 calc R . . . .
C4 C 0.8587(2) 0.5741(2) 0.03060(18) 0.0283(6) Uani 1 1 d . . . . .
H4 H 0.872934 0.507518 0.022765 0.034 Uiso 1 1 calc R . . . .
C41 C 0.9726(3) 0.2359(2) 0.24754(17) 0.0267(6) Uani 1 1 d . . . . .
H41A H 0.943032 0.159525 0.225492 0.032 Uiso 1 1 calc R . . . .
H41B H 1.052608 0.250727 0.275111 0.032 Uiso 1 1 calc R . . . .
C49 C 0.5953(2) 1.0855(2) 0.68374(18) 0.0266(6) Uani 1 1 d . . . . .
H49A H 0.582879 1.149127 0.718340 0.032 Uiso 1 1 calc R . . . .
H49B H 0.531695 1.027260 0.671328 0.032 Uiso 1 1 calc R . . . .
C42 C 0.9182(3) 0.2835(2) 0.30992(18) 0.0299(6) Uani 1 1 d . . . . .
H42A H 0.839071 0.270519 0.283230 0.045 Uiso 1 1 calc GR . . . .
H42B H 0.950830 0.358584 0.335214 0.045 Uiso 1 1 calc GR . . . .
H42C H 0.930171 0.251613 0.350818 0.045 Uiso 1 1 calc GR . . . .
C29 C 0.4601(2) 0.4373(2) 0.07170(17) 0.0263(6) Uani 1 1 d . . . . .
H29 H 0.408138 0.376056 0.033060 0.032 Uiso 1 1 calc R . . . .
C3 C 0.8313(2) 0.6081(2) -0.03454(18) 0.0297(7) Uani 1 1 d . . . . .
H3 H 0.825549 0.564052 -0.086430 0.036 Uiso 1 1 calc R . . . .
C44 C 1.0036(3) 0.1182(2) 0.08620(19) 0.0308(7) Uani 1 1 d . . . . .
H44A H 0.928825 0.092822 0.047735 0.046 Uiso 1 1 calc GR . . . .
H44B H 1.009418 0.085039 0.126264 0.046 Uiso 1 1 calc GR . . . .
H44C H 1.056152 0.101308 0.058019 0.046 Uiso 1 1 calc GR . . . .
C51 C 0.8033(2) 1.1501(3) 0.7508(2) 0.0328(7) Uani 1 1 d . . . . .
H51A H 0.867732 1.134242 0.782832 0.039 Uiso 1 1 calc R . . . .
H51B H 0.815020 1.148545 0.699870 0.039 Uiso 1 1 calc R . . . .
C53 C 0.6819(3) 1.0575(2) 0.80969(18) 0.0286(6) Uani 1 1 d . . . . .
H53A H 0.675636 1.126258 0.841461 0.034 Uiso 1 1 calc R . . . .
H53B H 0.611064 1.006784 0.795261 0.034 Uiso 1 1 calc R . . . .
C55 C 0.4067(3) 0.3392(3) 0.2600(2) 0.0354(7) Uani 1 1 d . . . . .
C40 C 1.1051(2) 0.4486(2) 0.26671(19) 0.0314(7) Uani 1 1 d . . . . .
H40A H 1.158164 0.427666 0.240129 0.047 Uiso 1 1 calc GR . . . .
H40B H 1.114932 0.427006 0.313187 0.047 Uiso 1 1 calc GR . . . .
H40C H 1.116942 0.524261 0.284334 0.047 Uiso 1 1 calc GR . . . .
N9 N 0.3137(3) 0.3051(3) 0.2287(2) 0.0599(9) Uani 1 1 d . . . . .
C56 C 0.5257(3) 0.3820(3) 0.3011(2) 0.0377(8) Uani 1 1 d . . . . .
H56A H 0.565055 0.358589 0.263367 0.057 Uiso 1 1 calc GR . . . .
H56B H 0.548973 0.357981 0.345856 0.057 Uiso 1 1 calc GR . . . .
H56C H 0.542493 0.458113 0.321388 0.057 Uiso 1 1 calc GR . . . .
C50 C 0.5977(3) 1.0997(3) 0.60462(19) 0.0341(7) Uani 1 1 d . . . . .
H50A H 0.616442 1.039994 0.571614 0.051 Uiso 1 1 calc GR . . . .
H50B H 0.653016 1.163415 0.616518 0.051 Uiso 1 1 calc GR . . . .
H50C H 0.525290 1.104697 0.575588 0.051 Uiso 1 1 calc GR . . . .
C47 C 0.7185(3) 0.9601(3) 0.68249(19) 0.0364(8) Uani 1 1 d . . . . .
H47A H 0.733360 0.967230 0.634442 0.044 Uiso 1 1 calc R . . . .
H47B H 0.784459 0.946993 0.715249 0.044 Uiso 1 1 calc R . . . .
C54 C 0.7726(3) 1.0262(3) 0.8624(2) 0.0390(8) Uani 1 1 d . . . . .
H54A H 0.774279 0.955167 0.833791 0.059 Uiso 1 1 calc GR . . . .
H54B H 0.757753 1.029720 0.912138 0.059 Uiso 1 1 calc GR . . . .
H54C H 0.843794 1.073847 0.875004 0.059 Uiso 1 1 calc GR . . . .
C46 C 0.8001(3) 0.2681(3) 0.05125(19) 0.0414(8) Uani 1 1 d . . . . .
H46A H 0.847655 0.247920 0.019275 0.062 Uiso 1 1 calc GR . . . .
H46B H 0.809333 0.343483 0.068226 0.062 Uiso 1 1 calc GR . . . .
H46C H 0.723240 0.232744 0.018972 0.062 Uiso 1 1 calc GR . . . .
C52 C 0.7991(3) 1.2610(3) 0.7965(2) 0.0450(9) Uani 1 1 d . . . . .
H52A H 0.739812 1.280348 0.763434 0.067 Uiso 1 1 calc GR . . . .
H52B H 0.869419 1.309701 0.808874 0.067 Uiso 1 1 calc GR . . . .
H52C H 0.785326 1.263365 0.846450 0.067 Uiso 1 1 calc GR . . . .
C48 C 0.6207(4) 0.8658(3) 0.6558(3) 0.0574(11) Uani 1 1 d . . . . .
H48A H 0.559000 0.871554 0.614997 0.086 Uiso 1 1 calc GR . . . .
H48B H 0.598348 0.863990 0.701980 0.086 Uiso 1 1 calc GR . . . .
H48C H 0.642243 0.801927 0.633459 0.086 Uiso 1 1 calc GR . . . .
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
N2 Zn1 N4 110.94(8) . . ?
N2 Zn1 N5 173.06(8) . . ?
N2 Zn1 N3 75.30(8) . . ?
N2 Zn1 N1 74.72(8) . . ?
N2 Zn1 N6 99.25(8) . . ?
N4 Zn1 N3 92.79(7) . . ?
N4 Zn1 N1 94.54(8) . . ?
N4 Zn1 N6 149.80(8) . . ?
N5 Zn1 N4 75.26(8) . . ?
N5 Zn1 N3 101.72(8) . . ?
N5 Zn1 N1 108.48(8) . . ?
N5 Zn1 N6 74.65(8) . . ?
N3 Zn1 N6 95.59(7) . . ?
N1 Zn1 N3 149.80(8) . . ?
N1 Zn1 N6 92.64(8) . . ?
C19 S1 S2 102.20(9) . . ?
C20 S3 S2 103.48(9) . . ?
S3 S2 S1 104.49(4) . . ?
C38 S4 S5 100.99(9) . . ?
C1 S6 S5 105.42(10) . . ?
S6 S5 S4 103.38(4) . . ?
C12 N2 Zn1 119.44(16) . . ?
C12 N2 C8 120.3(2) . . ?
C8 N2 Zn1 120.00(16) . . ?
C26 N4 Zn1 116.40(16) . . ?
C26 N4 C25 118.5(2) . . ?
C25 N4 Zn1 124.95(15) . . ?
C27 N5 Zn1 119.31(16) . . ?
C27 N5 C31 120.6(2) . . ?
C31 N5 Zn1 120.12(17) . . ?
C13 N3 Zn1 115.60(16) . . ?
C13 N3 C14 116.5(2) . . ?
C14 N3 Zn1 127.92(16) . . ?
C7 N1 Zn1 116.24(16) . . ?
C7 N1 C6 118.7(2) . . ?
C6 N1 Zn1 124.45(16) . . ?
C33 N6 Zn1 127.79(16) . . ?
C32 N6 Zn1 115.09(16) . . ?
C32 N6 C33 117.1(2) . . ?
C43 N7 C45 111.6(2) . . ?
C39 N7 C43 107.7(2) . . ?
C39 N7 C45 108.8(2) . . ?
C39 N7 C41 111.3(2) . . ?
C41 N7 C43 108.7(2) . . ?
C41 N7 C45 108.6(2) . . ?
C49 N8 C51 111.2(2) . . ?
C49 N8 C53 106.7(2) . . ?
C49 N8 C47 110.7(2) . . ?
C51 N8 C53 110.7(2) . . ?
C51 N8 C47 107.1(2) . . ?
C47 N8 C53 110.5(2) . . ?
N2 C12 C13 116.0(2) . . ?
N2 C12 C11 121.4(2) . . ?
C11 C12 C13 122.5(2) . . ?
O2 C13 N3 128.6(2) . . ?
O2 C13 C12 118.0(2) . . ?
N3 C13 C12 113.4(2) . . ?
N5 C27 C26 115.9(2) . . ?
N5 C27 C28 121.1(2) . . ?
C28 C27 C26 123.0(2) . . ?
O3 C26 N4 129.2(2) . . ?
O3 C26 C27 117.8(2) . . ?
N4 C26 C27 113.0(2) . . ?
N5 C31 C32 115.7(2) . . ?
N5 C31 C30 121.1(2) . . ?
C30 C31 C32 123.2(2) . . ?
N6 C33 C34 119.9(2) . . ?
C38 C33 N6 123.1(2) . . ?
C38 C33 C34 117.0(2) . . ?
O1 C7 N1 128.9(2) . . ?
O1 C7 C8 118.2(2) . . ?
N1 C7 C8 113.0(2) . . ?
O4 C32 N6 129.1(2) . . ?
O4 C32 C31 117.2(2) . . ?
N6 C32 C31 113.7(2) . . ?
C21 C20 S3 120.9(2) . . ?
C21 C20 C25 120.3(2) . . ?
C25 C20 S3 118.81(18) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(2) . . ?
N3 C14 C19 123.4(2) . . ?
C15 C14 N3 119.3(2) . . ?
C15 C14 C19 117.3(2) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 C12 118.9(2) . . ?
C10 C11 H11 120.6 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.4(3) . . ?
C35 C34 H34 119.3 . . ?
N2 C8 C7 115.4(2) . . ?
N2 C8 C9 121.4(2) . . ?
C9 C8 C7 123.1(2) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.9(2) . . ?
C10 C9 H9 120.6 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(2) . . ?
C23 C22 H22 120.4 . . ?
C31 C30 H30 120.5 . . ?
C29 C30 C31 118.9(2) . . ?
C29 C30 H30 120.5 . . ?
C6 C1 S6 119.06(19) . . ?
C2 C1 S6 120.5(2) . . ?
C2 C1 C6 120.5(2) . . ?
C20 C25 N4 123.9(2) . . ?
C24 C25 N4 118.4(2) . . ?
C24 C25 C20 117.7(2) . . ?
C11 C10 C9 119.2(2) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.5(2) . . ?
C29 C28 H28 120.7 . . ?
C14 C19 S1 118.79(19) . . ?
C18 C19 S1 120.4(2) . . ?
C18 C19 C14 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23 119.6 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C1 C6 N1 123.9(2) . . ?
C5 C6 N1 118.3(2) . . ?
C5 C6 C1 117.7(2) . . ?
C33 C38 S4 118.7(2) . . ?
C37 C38 S4 120.4(2) . . ?
C37 C38 C33 120.9(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C38 C37 H37 119.6 . . ?
C36 C37 C38 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 119.0(2) . . ?
C16 C17 H17 120.5 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
N7 C43 H43A 108.3 . . ?
N7 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C44 C43 N7 115.9(2) . . ?
C44 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
N7 C39 H39A 108.4 . . ?
N7 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 N7 115.5(2) . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(3) . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 119.1(3) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
N7 C45 H45A 108.4 . . ?
N7 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 N7 115.5(2) . . ?
C46 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
N7 C41 H41A 108.6 . . ?
N7 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 N7 114.6(2) . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
N8 C49 H49A 108.4 . . ?
N8 C49 H49B 108.4 . . ?
N8 C49 C50 115.4(2) . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C30 C29 C28 119.7(2) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C51 H51A 108.5 . . ?
N8 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 N8 115.3(2) . . ?
C52 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
N8 C53 H53A 108.5 . . ?
N8 C53 H53B 108.5 . . ?
H53A C53 H53B 107.5 . . ?
C54 C53 N8 114.9(2) . . ?
C54 C53 H53A 108.5 . . ?
C54 C53 H53B 108.5 . . ?
N9 C55 C56 179.1(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N8 C47 H47A 108.8 . . ?
N8 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 N8 113.7(3) . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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 N2 2.064(2) . ?
Zn1 N4 2.200(2) . ?
Zn1 N5 2.066(2) . ?
Zn1 N3 2.222(2) . ?
Zn1 N1 2.220(2) . ?
Zn1 N6 2.256(2) . ?
S1 S2 2.0550(10) . ?
S1 C19 1.778(3) . ?
S3 S2 2.0495(10) . ?
S3 C20 1.779(3) . ?
S4 S5 2.0693(10) . ?
S4 C38 1.781(3) . ?
S6 S5 2.0343(11) . ?
S6 C1 1.779(3) . ?
O3 C26 1.251(3) . ?
O4 C32 1.254(3) . ?
O1 C7 1.256(3) . ?
O2 C13 1.248(3) . ?
N2 C12 1.334(3) . ?
N2 C8 1.336(3) . ?
N4 C26 1.329(3) . ?
N4 C25 1.408(3) . ?
N5 C27 1.331(3) . ?
N5 C31 1.343(3) . ?
N3 C13 1.332(3) . ?
N3 C14 1.403(3) . ?
N1 C7 1.326(3) . ?
N1 C6 1.409(3) . ?
N6 C33 1.400(3) . ?
N6 C32 1.327(3) . ?
N7 C43 1.518(3) . ?
N7 C39 1.515(3) . ?
N7 C45 1.520(3) . ?
N7 C41 1.518(3) . ?
N8 C49 1.515(4) . ?
N8 C51 1.515(4) . ?
N8 C53 1.521(3) . ?
N8 C47 1.518(4) . ?
C12 C13 1.506(3) . ?
C12 C11 1.384(4) . ?
C27 C26 1.504(3) . ?
C27 C28 1.386(4) . ?
C31 C32 1.505(3) . ?
C31 C30 1.377(4) . ?
C33 C34 1.409(4) . ?
C33 C38 1.400(4) . ?
C7 C8 1.510(3) . ?
C20 C21 1.396(4) . ?
C20 C25 1.407(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.397(3) . ?
C24 C23 1.385(4) . ?
C14 C19 1.405(4) . ?
C14 C15 1.400(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.383(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(4) . ?
C8 C9 1.381(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.377(4) . ?
C1 C6 1.400(4) . ?
C1 C2 1.396(4) . ?
C10 H10 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.387(4) . ?
C19 C18 1.390(4) . ?
C23 H23 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.384(4) . ?
C6 C5 1.399(4) . ?
C38 C37 1.393(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(4) . ?
C37 H37 0.9300 . ?
C37 C36 1.378(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.386(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.382(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.508(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.507(4) . ?
C16 H16 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.384(4) . ?
C36 H36 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.507(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.380(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.516(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.515(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C29 H29 0.9300 . ?
C3 H3 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.508(5) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.502(4) . ?
C55 N9 1.125(4) . ?
C55 C56 1.441(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.506(5) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
