#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:41:59 +0300 (Thu, 05 May 2022) $
#$Revision: 275004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061292.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_7061292
loop_
_publ_author_name
'Zheng, Han-Wen'
'Yang, Dong-Dong'
'Liang, Qiong-Fang'
'Zheng, Xiang-Jun'
_publ_section_title
;
 Acetonitrile-induced structure fine-tuning of a trinuclear zinc complex
 showing multistimuli responsive luminescence
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4800
_journal_page_last               4805
_journal_paper_doi               10.1039/D2NJ00200K
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         '2(C48 H38 N4 O10 S2 Zn3), 3(C2 H3 N)'
_chemical_formula_sum            'C102 H85 N11 O20 S4 Zn6'
_chemical_formula_weight         2305.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-01-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-02 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.6950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.3959(5)
_cell_length_b                   10.39620(10)
_cell_length_c                   26.5419(3)
_cell_measurement_reflns_used    18251
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8710
_cell_measurement_theta_min      3.8860
_cell_volume                     9719.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  48.00   0.50    1.02    --   46.95 -68.00  36.00  124
  2  ω     40.00  85.00   0.50    4.10    --  104.75 -68.00  36.00   90
  3  ω     48.00  73.00   0.50    4.10    --  104.75 -61.00  60.00   50
  4  ω     35.00  61.00   0.50    4.10    --  104.75 -61.00  90.00   52
  5  ω    116.00 169.00   0.50    4.10    --  104.75  45.00 120.00  106
  6  ω    118.00 178.00   0.50    4.10    --  104.75 125.00   0.00  120
  7  ω     97.00 147.00   0.50    4.10    --  104.75  45.00  90.00  100
  8  ω     86.00 175.00   0.50    4.10    --  104.75  68.00 169.00  178
  9  ω     88.00 114.00   0.50    4.10    --  104.75 125.00   0.00   52
 10  ω     52.00 119.00   0.50    1.02    --   46.95  68.00 169.00  134
 11  ω    -66.00  26.00   0.50    1.02    --  -46.95  68.00 169.00  184
 12  ω    -69.00 -40.00   0.50    4.10    -- -102.00  61.00  30.00   58
 13  ω    -56.00 -29.00   0.50    4.10    -- -102.00  61.00   0.00   54
 14  ω    -68.00 -37.00   0.50    4.10    -- -102.00  61.00 -60.00   62
 15  ω    -69.00 -44.00   0.50    4.10    -- -102.00  61.00-120.00   50
 16  ω   -109.00 -83.00   0.50    1.02    --  -46.95 -68.00  36.00   52
 17  ω    -80.00 -37.00   0.50    4.10    -- -102.00  68.00 169.00   86
 18  ω   -120.00 -39.00   0.50    1.02    --  -46.95 -19.00  60.00  162
 19  ω   -172.00-146.00   0.50    4.10    -- -102.00 -68.00  36.00   52
 20  ω   -165.00 -97.00   0.50    4.10    -- -102.00 -30.00 -90.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30569
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.435
_diffrn_reflns_theta_min         3.915
_exptl_absorpt_coefficient_mu    3.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             4712
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         9657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0456P)²+15.6082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8783
_reflns_number_total             9657
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00200k2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
'Adding full bibliography for 7061292--7061293.cif.'
_cod_database_code               7061292
_shelx_shelxl_version_number     2014/7
_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, {H51A,H51B,H51C} of C51
 At 1.5 times of:
  {H49A,H49B,H49C} of C49, {H47A,H47B,H47C} of C47, {H45A,H45B,H45C} of C45,
  {H43A,H43B,H43C} of C43, {H41A,H41B,H41C} of C41
2. Others
 Fixed Sof: H51A(0.5) H51B(0.5) H51C(0.5)
3.a Riding coordinates:
 C51(H51A,H51B,H51C)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40)
3.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 -0.65976(2) 0.85809(3) -0.35110(2) 0.02335(8) Uani 1 1 d . . . . .
Zn2 Zn -0.62295(2) 0.60155(3) -0.26992(2) 0.02075(7) Uani 1 1 d . . . . .
Zn3 Zn -0.54906(2) 0.68871(3) -0.13779(2) 0.02204(8) Uani 1 1 d . . . . .
S1 S -0.70461(2) 0.75922(5) -0.54414(2) 0.03005(12) Uani 1 1 d . . . . .
S2 S -0.54912(2) 0.43364(5) 0.00078(2) 0.02648(11) Uani 1 1 d . . . . .
O1 O -0.66576(4) 0.66888(14) -0.35067(6) 0.0232(3) Uani 1 1 d . . . . .
O2 O -0.58034(4) 0.54002(13) -0.18821(6) 0.0225(3) Uani 1 1 d . . . . .
O3 O -0.70454(4) 0.92228(16) -0.35447(7) 0.0317(3) Uani 1 1 d . . . . .
O4 O -0.68389(6) 1.12319(19) -0.34420(10) 0.0510(5) Uani 1 1 d . . . . .
O5 O -0.60843(4) 0.92247(14) -0.30218(7) 0.0267(3) Uani 1 1 d . . . . .
O6 O -0.58281(4) 0.72595(14) -0.27284(7) 0.0254(3) Uani 1 1 d . . . . .
O7 O -0.63751(4) 0.75954(14) -0.23709(6) 0.0255(3) Uani 1 1 d . . . . .
O8 O -0.58295(4) 0.83745(14) -0.16147(6) 0.0262(3) Uani 1 1 d . . . . .
O9 O -0.49795(5) 0.83897(16) -0.08232(8) 0.0356(4) Uani 1 1 d . . . . .
O10 O -0.50109(4) 0.67851(15) -0.13828(7) 0.0288(3) Uani 1 1 d . . . . .
N1 N -0.66979(5) 0.83505(17) -0.43564(8) 0.0241(4) Uani 1 1 d . . . . .
N2 N -0.66916(5) 0.49356(17) -0.27374(7) 0.0222(3) Uani 1 1 d . . . . .
N3 N -0.55051(5) 0.60747(17) -0.06906(7) 0.0221(3) Uani 1 1 d . . . . .
N4 N -0.60802(5) 0.44043(17) -0.30310(8) 0.0231(3) Uani 1 1 d . . . . .
C1 C -0.69401(6) 0.60507(19) -0.39422(9) 0.0216(4) Uani 1 1 d . . . . .
C2 C -0.71052(6) 0.4989(2) -0.38204(9) 0.0241(4) Uani 1 1 d . . . . .
C3 C -0.74040(6) 0.4302(2) -0.42881(9) 0.0261(4) Uani 1 1 d . . . . .
H3 H -0.7514 0.3622 -0.4204 0.031 Uiso 1 1 calc R . . . .
C4 C -0.75379(6) 0.4615(2) -0.48714(9) 0.0275(4) Uani 1 1 d . . . . .
H4 H -0.7731 0.4133 -0.5177 0.033 Uiso 1 1 calc R . . . .
C5 C -0.73816(6) 0.5654(2) -0.49952(9) 0.0256(4) Uani 1 1 d . . . . .
H5 H -0.7474 0.5870 -0.5388 0.031 Uiso 1 1 calc R . . . .
C6 C -0.70882(6) 0.6388(2) -0.45445(9) 0.0232(4) Uani 1 1 d . . . . .
C7 C -0.69307(6) 0.7450(2) -0.47090(9) 0.0241(4) Uani 1 1 d . . . . .
C8 C -0.65885(6) 0.9190(2) -0.46471(10) 0.0270(4) Uani 1 1 d . . . . .
C9 C -0.67574(7) 0.8934(2) -0.52518(11) 0.0305(5) Uani 1 1 d . . . . .
C10 C -0.66869(8) 0.9716(2) -0.56125(12) 0.0391(6) Uani 1 1 d . . . . .
H10 H -0.6807 0.9568 -0.6018 0.047 Uiso 1 1 calc R . . . .
C11 C -0.64326(8) 1.0716(3) -0.53477(13) 0.0419(6) Uani 1 1 d . . . . .
H11 H -0.6377 1.1237 -0.5577 0.050 Uiso 1 1 calc R . . . .
C12 C -0.62578(7) 1.0958(2) -0.47409(13) 0.0378(6) Uani 1 1 d . . . . .
H12 H -0.6085 1.1632 -0.4572 0.045 Uiso 1 1 calc R . . . .
C13 C -0.63371(7) 1.0214(2) -0.43883(11) 0.0322(5) Uani 1 1 d . . . . .
H13 H -0.6225 1.0393 -0.3987 0.039 Uiso 1 1 calc R . . . .
C14 C -0.69889(6) 0.4575(2) -0.32247(9) 0.0240(4) Uani 1 1 d . . . . .
H14 H -0.7146 0.3986 -0.3193 0.029 Uiso 1 1 calc R . . . .
C15 C -0.66385(6) 0.4408(2) -0.22019(9) 0.0239(4) Uani 1 1 d . . . . .
C16 C -0.65380(6) 0.5238(2) -0.17305(10) 0.0285(4) Uani 1 1 d . . . . .
H16 H -0.6514 0.6114 -0.1773 0.034 Uiso 1 1 calc R . . . .
C17 C -0.64732(7) 0.4761(2) -0.11989(10) 0.0328(5) Uani 1 1 d . . . . .
H17 H -0.6408 0.5318 -0.0885 0.039 Uiso 1 1 calc R . . . .
C18 C -0.65060(7) 0.3453(3) -0.11328(10) 0.0334(5) Uani 1 1 d . . . . .
H18 H -0.6463 0.3132 -0.0776 0.040 Uiso 1 1 calc R . . . .
C19 C -0.66028(7) 0.2625(2) -0.16006(11) 0.0329(5) Uani 1 1 d . . . . .
H19 H -0.6625 0.1748 -0.1556 0.040 Uiso 1 1 calc R . . . .
C20 C -0.66676(6) 0.3096(2) -0.21367(10) 0.0274(4) Uani 1 1 d . . . . .
H20 H -0.6730 0.2537 -0.2449 0.033 Uiso 1 1 calc R . . . .
C21 C -0.57376(6) 0.41955(19) -0.16994(9) 0.0217(4) Uani 1 1 d . . . . .
C22 C -0.58077(6) 0.3178(2) -0.21038(9) 0.0251(4) Uani 1 1 d . . . . .
C23 C -0.57355(6) 0.1903(2) -0.19068(10) 0.0274(4) Uani 1 1 d . . . . .
H23 H -0.5780 0.1251 -0.2176 0.033 Uiso 1 1 calc R . . . .
C24 C -0.55998(7) 0.1586(2) -0.13242(10) 0.0290(5) Uani 1 1 d . . . . .
H24 H -0.5553 0.0733 -0.1200 0.035 Uiso 1 1 calc R . . . .
C25 C -0.55351(6) 0.2565(2) -0.09289(10) 0.0259(4) Uani 1 1 d . . . . .
H25 H -0.5447 0.2355 -0.0537 0.031 Uiso 1 1 calc R . . . .
C26 C -0.55983(6) 0.3861(2) -0.10987(9) 0.0228(4) Uani 1 1 d . . . . .
C27 C -0.55348(5) 0.4825(2) -0.06547(9) 0.0223(4) Uani 1 1 d . . . . .
C28 C -0.54502(6) 0.6726(2) -0.01916(9) 0.0240(4) Uani 1 1 d . . . . .
C29 C -0.54301(6) 0.5920(2) 0.02446(10) 0.0263(4) Uani 1 1 d . . . . .
C30 C -0.53641(7) 0.6404(2) 0.07817(10) 0.0315(5) Uani 1 1 d . . . . .
H30 H -0.5349 0.5862 0.1072 0.038 Uiso 1 1 calc R . . . .
C31 C -0.53219(7) 0.7715(2) 0.08642(10) 0.0329(5) Uani 1 1 d . . . . .
H31 H -0.5275 0.8064 0.1220 0.040 Uiso 1 1 calc R . . . .
C32 C -0.53489(7) 0.8535(2) 0.04252(11) 0.0323(5) Uani 1 1 d . . . . .
H32 H -0.5324 0.9418 0.0491 0.039 Uiso 1 1 calc R . . . .
C33 C -0.54120(6) 0.8056(2) -0.01036(10) 0.0280(4) Uani 1 1 d . . . . .
H33 H -0.5429 0.8603 -0.0394 0.034 Uiso 1 1 calc R . . . .
C34 C -0.59513(6) 0.3362(2) -0.27326(10) 0.0257(4) Uani 1 1 d . . . . .
H34 H -0.5949 0.2643 -0.2939 0.031 Uiso 1 1 calc R . . . .
C35 C -0.62251(6) 0.4339(2) -0.36535(9) 0.0249(4) Uani 1 1 d . . . . .
C36 C -0.61099(6) 0.5269(2) -0.39025(10) 0.0291(5) Uani 1 1 d . . . . .
H36 H -0.5932 0.5887 -0.3664 0.035 Uiso 1 1 calc R . . . .
C37 C -0.62612(7) 0.5271(2) -0.45072(10) 0.0327(5) Uani 1 1 d . . . . .
H37 H -0.6179 0.5875 -0.4674 0.039 Uiso 1 1 calc R . . . .
C38 C -0.65363(7) 0.4369(2) -0.48673(10) 0.0325(5) Uani 1 1 d . . . . .
H38 H -0.6641 0.4382 -0.5275 0.039 Uiso 1 1 calc R . . . .
C39 C -0.66529(7) 0.3459(2) -0.46183(10) 0.0311(5) Uani 1 1 d . . . . .
H39 H -0.6837 0.2862 -0.4860 0.037 Uiso 1 1 calc R . . . .
C40 C -0.64969(6) 0.3426(2) -0.40094(10) 0.0279(4) Uani 1 1 d . . . . .
H40 H -0.6573 0.2802 -0.3842 0.033 Uiso 1 1 calc R . . . .
C41 C -0.74294(8) 1.0853(3) -0.35171(13) 0.0423(6) Uani 1 1 d . . . . .
H41A H -0.7437 1.1775 -0.3503 0.063 Uiso 1 1 calc GR . . . .
H41B H -0.7428 1.0497 -0.3183 0.063 Uiso 1 1 calc GR . . . .
H41C H -0.7648 1.0549 -0.3876 0.063 Uiso 1 1 calc GR . . . .
C42 C -0.70712(7) 1.0438(2) -0.35005(9) 0.0299(5) Uani 1 1 d . . . . .
C43 C -0.54162(6) 0.9066(2) -0.24518(11) 0.0306(5) Uani 1 1 d . . . . .
H43A H -0.5357 0.9406 -0.2077 0.046 Uiso 1 1 calc GR . . . .
H43B H -0.5414 0.9749 -0.2693 0.046 Uiso 1 1 calc GR . . . .
H43C H -0.5230 0.8432 -0.2391 0.046 Uiso 1 1 calc GR . . . .
C44 C -0.58037(6) 0.8454(2) -0.27575(9) 0.0245(4) Uani 1 1 d . . . . .
C45 C -0.63907(7) 0.9571(2) -0.19451(11) 0.0354(5) Uani 1 1 d . . . . .
H45A H -0.6250 0.9924 -0.1553 0.053 Uiso 1 1 calc GR . . . .
H45B H -0.6638 0.9315 -0.2034 0.053 Uiso 1 1 calc GR . . . .
H45C H -0.6416 1.0208 -0.2225 0.053 Uiso 1 1 calc GR . . . .
C46 C -0.61848(6) 0.8423(2) -0.19815(9) 0.0240(4) Uani 1 1 d . . . . .
C47 C -0.44664(7) 0.8145(2) -0.09820(12) 0.0359(5) Uani 1 1 d . . . . .
H47A H -0.4390 0.7511 -0.1162 0.054 Uiso 1 1 calc GR . . . .
H47B H -0.4278 0.8203 -0.0567 0.054 Uiso 1 1 calc GR . . . .
H47C H -0.4492 0.8965 -0.1166 0.054 Uiso 1 1 calc GR . . . .
C48 C -0.48416(6) 0.7761(2) -0.10620(10) 0.0282(5) Uani 1 1 d . . . . .
N5 N -0.73037(10) 0.8984(4) -0.20634(17) 0.0797(10) Uani 1 1 d . . . . .
C49 C -0.73511(9) 0.7340(3) -0.28410(14) 0.0517(7) Uani 1 1 d . . . . .
H49A H -0.7124 0.7396 -0.2855 0.078 Uiso 1 1 calc GR . . . .
H49B H -0.7567 0.7545 -0.3223 0.078 Uiso 1 1 calc GR . . . .
H49C H -0.7377 0.6482 -0.2733 0.078 Uiso 1 1 calc GR . . . .
C50 C -0.73278(9) 0.8237(3) -0.24071(15) 0.0522(7) Uani 1 1 d . . . . .
N6 N -0.5000 0.2716(5) -0.2500 0.0863(16) Uani 1 2 d S T P . .
C51 C -0.5000 0.5195(4) -0.2500 0.0510(10) Uani 1 2 d S T P . .
H51A H -0.4753 0.5503 -0.2391 0.061 Uiso 0.5 1 d R . . . .
H51B H -0.5062 0.5503 -0.2220 0.061 Uiso 0.5 1 d R . . . .
H51C H -0.5185 0.5503 -0.2889 0.061 Uiso 0.5 1 d R . . . .
C52 C -0.5000 0.3803(5) -0.2500 0.0516(10) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 N1 86.40(6) . . ?
O3 Zn1 O1 102.90(7) . . ?
O3 Zn1 O5 126.95(7) . . ?
O3 Zn1 N1 110.45(7) . . ?
O5 Zn1 O1 115.82(6) . . ?
O5 Zn1 N1 106.95(7) . . ?
O1 Zn2 O6 90.97(6) . . ?
O1 Zn2 O7 83.55(6) . . ?
O1 Zn2 N2 82.63(6) . . ?
O1 Zn2 N4 96.61(6) . . ?
O2 Zn2 O1 178.12(6) . . ?
O2 Zn2 O6 88.52(6) . . ?
O2 Zn2 O7 94.61(6) . . ?
O2 Zn2 N2 97.76(6) . . ?
O2 Zn2 N4 85.23(6) . . ?
O6 Zn2 N2 172.67(6) . . ?
O7 Zn2 O6 86.55(6) . . ?
O7 Zn2 N2 89.18(6) . . ?
O7 Zn2 N4 179.83(9) . . ?
N4 Zn2 O6 93.49(6) . . ?
N4 Zn2 N2 90.80(7) . . ?
O2 Zn3 O9 163.17(6) . . ?
O2 Zn3 N3 88.02(6) . . ?
O8 Zn3 O2 106.95(6) . . ?
O8 Zn3 O9 86.28(6) . . ?
O8 Zn3 O10 126.03(7) . . ?
O8 Zn3 N3 105.15(7) . . ?
O10 Zn3 O2 104.49(6) . . ?
O10 Zn3 O9 58.76(6) . . ?
O10 Zn3 N3 118.75(7) . . ?
N3 Zn3 O9 98.68(6) . . ?
C9 S1 C7 90.08(11) . . ?
C29 S2 C27 90.40(10) . . ?
Zn1 O1 Zn2 107.55(6) . . ?
C1 O1 Zn1 123.53(13) . . ?
C1 O1 Zn2 128.80(13) . . ?
Zn3 O2 Zn2 111.08(6) . . ?
C21 O2 Zn2 125.59(12) . . ?
C21 O2 Zn3 123.33(12) . . ?
C42 O3 Zn1 117.54(16) . . ?
C44 O5 Zn1 120.87(14) . . ?
C44 O6 Zn2 133.75(14) . . ?
C46 O7 Zn2 133.51(14) . . ?
C46 O8 Zn3 128.67(14) . . ?
C48 O9 Zn3 80.69(13) . . ?
C48 O10 Zn3 98.83(14) . . ?
C7 N1 Zn1 120.52(14) . . ?
C7 N1 C8 112.50(18) . . ?
C8 N1 Zn1 126.22(15) . . ?
C14 N2 Zn2 123.44(14) . . ?
C14 N2 C15 117.00(18) . . ?
C15 N2 Zn2 118.69(13) . . ?
C27 N3 Zn3 121.50(14) . . ?
C27 N3 C28 112.69(18) . . ?
C28 N3 Zn3 125.54(14) . . ?
C34 N4 Zn2 121.78(14) . . ?
C34 N4 C35 117.30(18) . . ?
C35 N4 Zn2 118.53(13) . . ?
O1 C1 C2 120.27(18) . . ?
O1 C1 C6 121.58(19) . . ?
C2 C1 C6 118.14(18) . . ?
C1 C2 C14 123.57(19) . . ?
C3 C2 C1 120.00(19) . . ?
C3 C2 C14 116.41(19) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.73(19) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 121.69(19) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C7 118.64(19) . . ?
N1 C7 S1 113.62(16) . . ?
N1 C7 C6 126.87(19) . . ?
C6 C7 S1 119.51(16) . . ?
N1 C8 C9 113.9(2) . . ?
N1 C8 C13 125.7(2) . . ?
C13 C8 C9 120.4(2) . . ?
C8 C9 S1 109.86(17) . . ?
C8 C9 C10 121.1(2) . . ?
C10 C9 S1 129.1(2) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.8(2) . . ?
C11 C10 H10 121.1 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.1(2) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 H13 120.8 . . ?
C12 C13 C8 118.5(2) . . ?
C12 C13 H13 120.8 . . ?
N2 C14 C2 126.96(19) . . ?
N2 C14 H14 116.5 . . ?
C2 C14 H14 116.5 . . ?
C16 C15 N2 118.27(19) . . ?
C20 C15 N2 121.55(19) . . ?
C20 C15 C16 120.1(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 119.4(2) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
O2 C21 C22 120.47(18) . . ?
O2 C21 C26 121.81(18) . . ?
C22 C21 C26 117.71(19) . . ?
C21 C22 C34 124.34(19) . . ?
C23 C22 C21 120.22(19) . . ?
C23 C22 C34 115.43(19) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(2) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.5(2) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.3(2) . . ?
C26 C25 H25 118.8 . . ?
C21 C26 C27 122.07(19) . . ?
C25 C26 C21 119.46(19) . . ?
C25 C26 C27 118.41(19) . . ?
N3 C27 S2 113.37(16) . . ?
N3 C27 C26 127.13(19) . . ?
C26 C27 S2 119.50(15) . . ?
N3 C28 C33 125.9(2) . . ?
C29 C28 N3 113.91(19) . . ?
C29 C28 C33 120.2(2) . . ?
C28 C29 S2 109.61(16) . . ?
C28 C29 C30 121.7(2) . . ?
C30 C29 S2 128.71(18) . . ?
C29 C30 H30 121.3 . . ?
C31 C30 C29 117.3(2) . . ?
C31 C30 H30 121.3 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.5(2) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.1(2) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 H33 120.9 . . ?
C32 C33 C28 118.2(2) . . ?
C32 C33 H33 120.9 . . ?
N4 C34 C22 127.1(2) . . ?
N4 C34 H34 116.4 . . ?
C22 C34 H34 116.4 . . ?
C36 C35 N4 118.37(19) . . ?
C36 C35 C40 120.5(2) . . ?
C40 C35 N4 120.91(19) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(2) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(2) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.9(2) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(2) . . ?
C40 C39 H39 119.7 . . ?
C35 C40 H40 120.4 . . ?
C39 C40 C35 119.2(2) . . ?
C39 C40 H40 120.4 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
O3 C42 C41 113.9(2) . . ?
O4 C42 O3 125.8(2) . . ?
O4 C42 C41 120.3(2) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
O5 C44 C43 115.82(19) . . ?
O6 C44 O5 125.3(2) . . ?
O6 C44 C43 118.90(19) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
O7 C46 O8 125.30(19) . . ?
O7 C46 C45 117.84(19) . . ?
O8 C46 C45 116.85(19) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
O9 C48 O10 121.5(2) . . ?
O9 C48 C47 120.4(2) . . ?
O10 C48 C47 118.0(2) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
N5 C50 C49 178.0(4) . . ?
H51A C51 H51B 109.3 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
N6 C52 C51 180.0 . . ?
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 1.9835(15) . ?
Zn1 O3 1.9276(16) . ?
Zn1 O5 1.9365(15) . ?
Zn1 N1 2.0701(18) . ?
Zn2 O1 2.0574(14) . ?
Zn2 O2 2.0503(14) . ?
Zn2 O6 2.1389(15) . ?
Zn2 O7 2.0912(15) . ?
Zn2 N2 2.1742(17) . ?
Zn2 N4 2.1295(17) . ?
Zn3 O2 2.0092(14) . ?
Zn3 O8 1.9566(15) . ?
Zn3 O9 2.4105(17) . ?
Zn3 O10 1.9950(16) . ?
Zn3 N3 2.0397(17) . ?
S1 C7 1.747(2) . ?
S1 C9 1.731(2) . ?
S2 C27 1.746(2) . ?
S2 C29 1.733(2) . ?
O1 C1 1.313(2) . ?
O2 C21 1.319(2) . ?
O3 C42 1.278(3) . ?
O4 C42 1.214(3) . ?
O5 C44 1.276(3) . ?
O6 C44 1.252(3) . ?
O7 C46 1.254(3) . ?
O8 C46 1.269(3) . ?
O9 C48 1.239(3) . ?
O10 C48 1.272(3) . ?
N1 C7 1.317(3) . ?
N1 C8 1.389(3) . ?
N2 C14 1.287(3) . ?
N2 C15 1.429(3) . ?
N3 C27 1.313(3) . ?
N3 C28 1.395(3) . ?
N4 C34 1.282(3) . ?
N4 C35 1.433(3) . ?
C1 C2 1.422(3) . ?
C1 C6 1.423(3) . ?
C2 C3 1.403(3) . ?
C2 C14 1.455(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(3) . ?
C6 C7 1.461(3) . ?
C8 C9 1.399(3) . ?
C8 C13 1.391(3) . ?
C9 C10 1.399(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.399(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.391(3) . ?
C15 C20 1.389(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.391(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.424(3) . ?
C21 C26 1.424(3) . ?
C22 C23 1.399(3) . ?
C22 C34 1.460(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.402(3) . ?
C26 C27 1.461(3) . ?
C28 C29 1.395(3) . ?
C28 C33 1.398(3) . ?
C29 C30 1.397(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.400(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.390(3) . ?
C35 C40 1.394(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.395(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.379(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.391(3) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.523(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C44 1.506(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C46 1.499(3) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 C48 1.507(3) . ?
N5 C50 1.161(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 C50 1.445(4) . ?
N6 C52 1.131(6) . ?
C51 H51A 0.9596 . ?
C51 H51B 0.9598 . ?
C51 H51C 0.9613 . ?
C51 C52 1.447(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C2 -142.24(16) . . . . ?
Zn1 O1 C1 C6 38.1(3) . . . . ?
Zn1 O3 C42 O4 0.4(3) . . . . ?
Zn1 O3 C42 C41 -178.62(16) . . . . ?
Zn1 O5 C44 O6 -8.3(3) . . . . ?
Zn1 O5 C44 C43 172.83(14) . . . . ?
Zn1 N1 C7 S1 168.87(9) . . . . ?
Zn1 N1 C7 C6 -11.9(3) . . . . ?
Zn1 N1 C8 C9 -167.85(15) . . . . ?
Zn1 N1 C8 C13 11.9(3) . . . . ?
Zn2 O1 C1 C2 33.2(3) . . . . ?
Zn2 O1 C1 C6 -146.40(16) . . . . ?
Zn2 O2 C21 C22 33.8(3) . . . . ?
Zn2 O2 C21 C26 -145.67(15) . . . . ?
Zn2 O6 C44 O5 -32.0(3) . . . . ?
Zn2 O6 C44 C43 146.84(17) . . . . ?
Zn2 O7 C46 O8 -10.9(3) . . . . ?
Zn2 O7 C46 C45 168.72(16) . . . . ?
Zn2 N2 C14 C2 -11.6(3) . . . . ?
Zn2 N2 C15 C16 56.2(2) . . . . ?
Zn2 N2 C15 C20 -120.76(19) . . . . ?
Zn2 N4 C34 C22 -14.6(3) . . . . ?
Zn2 N4 C35 C36 64.6(2) . . . . ?
Zn2 N4 C35 C40 -110.5(2) . . . . ?
Zn3 O2 C21 C22 -146.38(15) . . . . ?
Zn3 O2 C21 C26 34.1(3) . . . . ?
Zn3 O8 C46 O7 -18.4(3) . . . . ?
Zn3 O8 C46 C45 161.99(16) . . . . ?
Zn3 O9 C48 O10 -3.9(2) . . . . ?
Zn3 O9 C48 C47 175.6(2) . . . . ?
Zn3 O10 C48 O9 4.8(2) . . . . ?
Zn3 O10 C48 C47 -174.83(17) . . . . ?
Zn3 N3 C27 S2 173.60(9) . . . . ?
Zn3 N3 C27 C26 -6.5(3) . . . . ?
Zn3 N3 C28 C29 -172.81(14) . . . . ?
Zn3 N3 C28 C33 6.5(3) . . . . ?
S1 C9 C10 C11 -177.9(2) . . . . ?
S2 C29 C30 C31 179.44(18) . . . . ?
O1 C1 C2 C3 -179.23(19) . . . . ?
O1 C1 C2 C14 2.6(3) . . . . ?
O1 C1 C6 C5 177.93(19) . . . . ?
O1 C1 C6 C7 0.8(3) . . . . ?
O2 C21 C22 C23 179.66(19) . . . . ?
O2 C21 C22 C34 0.3(3) . . . . ?
O2 C21 C26 C25 179.68(19) . . . . ?
O2 C21 C26 C27 2.6(3) . . . . ?
N1 C8 C9 S1 -1.5(2) . . . . ?
N1 C8 C9 C10 177.9(2) . . . . ?
N1 C8 C13 C12 179.9(2) . . . . ?
N2 C15 C16 C17 -178.14(19) . . . . ?
N2 C15 C20 C19 178.2(2) . . . . ?
N3 C28 C29 S2 -1.2(2) . . . . ?
N3 C28 C29 C30 177.96(19) . . . . ?
N3 C28 C33 C32 -178.3(2) . . . . ?
N4 C35 C36 C37 -176.5(2) . . . . ?
N4 C35 C40 C39 174.8(2) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C1 C2 C14 N2 -12.3(3) . . . . ?
C1 C6 C7 S1 165.42(16) . . . . ?
C1 C6 C7 N1 -13.8(3) . . . . ?
C2 C1 C6 C5 -1.7(3) . . . . ?
C2 C1 C6 C7 -178.87(18) . . . . ?
C2 C3 C4 C5 -2.1(3) . . . . ?
C3 C2 C14 N2 169.4(2) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 C1 1.2(3) . . . . ?
C4 C5 C6 C7 178.4(2) . . . . ?
C5 C6 C7 S1 -11.8(3) . . . . ?
C5 C6 C7 N1 169.0(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C1 C2 C14 -177.79(19) . . . . ?
C7 S1 C9 C8 0.46(17) . . . . ?
C7 S1 C9 C10 -178.9(2) . . . . ?
C7 N1 C8 C9 2.2(3) . . . . ?
C7 N1 C8 C13 -178.1(2) . . . . ?
C8 N1 C7 S1 -1.8(2) . . . . ?
C8 N1 C7 C6 177.47(19) . . . . ?
C8 C9 C10 C11 2.8(4) . . . . ?
C9 S1 C7 N1 0.76(17) . . . . ?
C9 S1 C7 C6 -178.55(17) . . . . ?
C9 C8 C13 C12 -0.4(3) . . . . ?
C9 C10 C11 C12 -1.5(4) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 C8 1.7(4) . . . . ?
C13 C8 C9 S1 178.72(17) . . . . ?
C13 C8 C9 C10 -1.9(3) . . . . ?
C14 N2 C15 C16 -134.1(2) . . . . ?
C14 N2 C15 C20 48.9(3) . . . . ?
C14 C2 C3 C4 179.8(2) . . . . ?
C15 N2 C14 C2 179.2(2) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C15 C20 C19 1.3(3) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C19 C20 C15 -0.7(3) . . . . ?
C20 C15 C16 C17 -1.1(3) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C21 C22 C34 N4 -9.6(4) . . . . ?
C21 C26 C27 S2 162.52(16) . . . . ?
C21 C26 C27 N3 -17.4(3) . . . . ?
C22 C21 C26 C25 0.2(3) . . . . ?
C22 C21 C26 C27 -176.94(18) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C22 C34 N4 171.1(2) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 C25 C26 C21 0.6(3) . . . . ?
C24 C25 C26 C27 177.9(2) . . . . ?
C25 C26 C27 S2 -14.6(3) . . . . ?
C25 C26 C27 N3 165.5(2) . . . . ?
C26 C21 C22 C23 -0.8(3) . . . . ?
C26 C21 C22 C34 179.82(19) . . . . ?
C27 S2 C29 C28 0.63(16) . . . . ?
C27 S2 C29 C30 -178.4(2) . . . . ?
C27 N3 C28 C29 1.3(3) . . . . ?
C27 N3 C28 C33 -179.4(2) . . . . ?
C28 N3 C27 S2 -0.8(2) . . . . ?
C28 N3 C27 C26 179.15(19) . . . . ?
C28 C29 C30 C31 0.5(3) . . . . ?
C29 S2 C27 N3 0.06(17) . . . . ?
C29 S2 C27 C26 -179.85(17) . . . . ?
C29 C28 C33 C32 1.0(3) . . . . ?
C29 C30 C31 C32 0.8(3) . . . . ?
C30 C31 C32 C33 -1.2(4) . . . . ?
C31 C32 C33 C28 0.3(3) . . . . ?
C33 C28 C29 S2 179.48(17) . . . . ?
C33 C28 C29 C30 -1.4(3) . . . . ?
C34 N4 C35 C36 -132.6(2) . . . . ?
C34 N4 C35 C40 52.2(3) . . . . ?
C34 C22 C23 C24 -179.9(2) . . . . ?
C35 N4 C34 C22 -176.8(2) . . . . ?
C35 C36 C37 C38 1.9(3) . . . . ?
C36 C35 C40 C39 -0.2(3) . . . . ?
C36 C37 C38 C39 -1.1(4) . . . . ?
C37 C38 C39 C40 -0.4(3) . . . . ?
C38 C39 C40 C35 1.1(3) . . . . ?
C40 C35 C36 C37 -1.3(3) . . . . ?
