#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:37:27 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/32/7133256.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_7133256
loop_
_publ_author_name
'Pham-Tran, Victoria N P'
'Moffat, James G. D.'
'Marczenko, Katherine M.'
_publ_section_title
;
 Polymorph driven diversification of photosalient responses in a zinc(II)
 coordination complex.
;
_journal_issue                   61
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7890
_journal_page_last               7893
_journal_paper_doi               10.1039/d4cc01593b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C48 H36 N2 O6 Zn'
_chemical_formula_sum            'C48 H36 N2 O6 Zn'
_chemical_formula_weight         802.226
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2024-06-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-09 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.281(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9091(2)
_cell_length_b                   23.3932(6)
_cell_length_c                   20.4994(5)
_cell_measurement_reflns_used    12974
_cell_measurement_temperature    115.0(2)
_cell_measurement_theta_max      26.6050
_cell_measurement_theta_min      2.0200
_cell_volume                     3792.74(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      115.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50   25.00    --   20.00  54.00 120.00  368
  2  ω    -74.00 110.00   0.50   25.00    --   20.00  54.00 120.00  368
  3  ω    -74.00 110.00   0.50   25.00    --   20.00  54.00 -60.00  368
  4  ω    -74.00 110.00   0.50   25.00    --   20.00  54.00-150.00  368
  5  ω    -74.00  56.00   0.50   25.00    --   20.00  54.00  60.00  260
  6  ω    -34.00  11.00   0.50   25.00    --   20.00  54.00  60.00   90
  7  ω     72.00 105.00   0.50   25.00    --   20.00  54.00  60.00   66
  8  ω    -25.00   1.00   0.50   25.00    --   20.00  54.00-120.00   52
  9  ω    -72.00 -46.00   0.50   25.00    --   20.00  54.00  90.00   52
 10  ω    -18.00  74.00   0.50   25.00    --   20.00  54.00-180.00  184
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            75193
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9996
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             1666.382
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.6641
_refine_diff_density_min         -0.8538
_refine_diff_density_rms         0.1660
_refine_ls_d_res_high            0.7570
_refine_ls_d_res_low             10.2496
_refine_ls_goodness_of_fit_ref   1.0619
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0619
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0218P)²+3.3466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0917
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                6604
_reflns_number_total             9157
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4cc01593b2.cif
_cod_data_source_block           Compound2_LT
_cod_depositor_comments
'Adding full bibliography for 7133256--7133260.cif.'
_cod_database_code               7133256
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C24(H24), C23(H23)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C40(H40), C41(H41), C19(H19), C44(H44), C37(H37), C1(H1), C18(H18),
 C38(H38), C9(H9), C5(H5), C33(H33), C48(H48), C21(H21), C4(H4), C6(H6a),
 C32(H32), C16(H16), C26(H26), C7(H7), C10(H10), C22(H22), C14(H14), C13(H13),
 C45(H45), C11(H11), C47(H47), C15(H15), C27(H27), C31(H31), C30(H30), C28(H28)
1.c Idealised tetrahedral OH refined as rotating group:
 O6(H6), O3(H3)
;
_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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_refinement_flags_posn
Zn1 Zn 0.32406(4) 0.623083(12) 0.803981(14) 0.01621(7) Uani 1.000000 .
O4 O 0.1689(2) 0.57602(7) 0.85376(8) 0.0242(4) Uani 1.000000 .
O1 O 0.1637(2) 0.67934(7) 0.77252(8) 0.0238(4) Uani 1.000000 .
O5 O 0.2904(2) 0.49081(8) 0.87301(8) 0.0242(4) Uani 1.000000 .
O2 O 0.3722(2) 0.73212(7) 0.73006(8) 0.0242(4) Uani 1.000000 .
O6 O -0.4710(2) 0.43994(8) 0.95111(9) 0.0253(4) Uani 1.000000 .
H6 H -0.5494(2) 0.4575(8) 0.9318(10) 0.0380(6) Uiso 1.000000 GR
N1 N 0.5181(3) 0.64811(8) 0.86181(9) 0.0176(4) Uani 1.000000 .
N2 N 0.4257(3) 0.58005(8) 0.72703(10) 0.0189(5) Uani 1.000000 .
O3 O -0.3005(2) 0.88027(9) 0.67513(12) 0.0452(6) Uani 1.000000 .
H3 H -0.2627(3) 0.9114(6) 0.6608(16) 0.0678(8) Uiso 1.000000 GR
C35 C 0.1654(3) 0.52435(11) 0.87323(12) 0.0190(5) Uani 1.000000 .
C2 C 0.6737(3) 0.64937(10) 0.96255(12) 0.0190(5) Uani 1.000000 .
H2 H 0.6783(3) 0.63932(10) 1.00742(12) 0.0228(6) Uiso 1.000000 R
C42 C 0.2204(3) 0.72349(10) 0.74121(11) 0.0203(6) Uani 1.000000 .
C40 C -0.1725(3) 0.43678(10) 0.95761(12) 0.0187(5) Uani 1.000000 .
H40 H -0.1803(3) 0.40653(10) 0.98836(12) 0.0224(6) Uiso 1.000000 R
C41 C -0.0159(3) 0.45694(10) 0.93852(12) 0.0188(5) Uani 1.000000 .
H41 H 0.0838(3) 0.43964(10) 0.95539(12) 0.0226(6) Uiso 1.000000 R
C43 C 0.0870(3) 0.76539(10) 0.72059(11) 0.0203(6) Uani 1.000000 .
C39 C -0.3190(3) 0.46114(10) 0.93146(11) 0.0171(5) Uani 1.000000 .
C36 C -0.0027(3) 0.50255(10) 0.89458(11) 0.0159(5) Uani 1.000000 .
C19 C 0.4723(3) 0.49079(10) 0.67279(12) 0.0209(6) Uani 1.000000 .
H19 H 0.4776(3) 0.45028(10) 0.67537(12) 0.0250(7) Uiso 1.000000 R
C44 C 0.1261(3) 0.82190(11) 0.70490(12) 0.0236(6) Uani 1.000000 .
H44 H 0.2410(3) 0.83377(11) 0.70480(12) 0.0284(7) Uiso 1.000000 R
C3 C 0.8071(3) 0.67944(10) 0.93474(12) 0.0195(5) Uani 1.000000 .
C37 C -0.1503(3) 0.52708(10) 0.86976(11) 0.0178(5) Uani 1.000000 .
H37 H -0.1429(3) 0.55862(10) 0.84072(11) 0.0214(6) Uiso 1.000000 R
C1 C 0.5342(3) 0.63398(10) 0.92529(11) 0.0182(5) Uani 1.000000 .
H1 H 0.4464(3) 0.61264(10) 0.94529(11) 0.0218(6) Uiso 1.000000 R
C18 C 0.4345(3) 0.52242(10) 0.72764(12) 0.0209(6) Uani 1.000000 .
H18 H 0.4138(3) 0.50286(10) 0.76742(12) 0.0251(7) Uiso 1.000000 R
C20 C 0.5029(3) 0.51816(10) 0.61364(12) 0.0190(5) Uani 1.000000 .
C38 C -0.3075(3) 0.50603(10) 0.88691(12) 0.0201(6) Uani 1.000000 .
H38 H -0.4072(3) 0.52208(10) 0.86842(12) 0.0241(7) Uiso 1.000000 R
C25 C 0.7765(3) 0.46414(11) 0.47466(12) 0.0220(6) Uani 1.000000 .
C8 C 1.2546(3) 0.73434(10) 0.98020(12) 0.0204(6) Uani 1.000000 .
C34 C 0.8823(3) 0.48244(11) 0.42135(12) 0.0229(6) Uani 1.000000 .
C9 C 1.2878(3) 0.71842(11) 1.04412(12) 0.0243(6) Uani 1.000000 .
H9 H 1.2091(3) 0.69488(11) 1.06641(12) 0.0291(7) Uiso 1.000000 R
C5 C 0.6453(3) 0.67808(11) 0.83474(12) 0.0234(6) Uani 1.000000 .
H5 H 0.6353(3) 0.68900(11) 0.79025(12) 0.0281(7) Uiso 1.000000 R
C33 C 0.8839(3) 0.53979(11) 0.39875(13) 0.0256(6) Uani 1.000000 .
H33 H 0.8190(3) 0.56786(11) 0.42087(13) 0.0307(7) Uiso 1.000000 R
C48 C -0.0837(3) 0.74910(11) 0.71890(12) 0.0235(6) Uani 1.000000 .
H48 H -0.1129(3) 0.71067(11) 0.72873(12) 0.0283(7) Uiso 1.000000 R
C24 C 0.6402(3) 0.50482(11) 0.49828(12) 0.0210(6) Uani 1.000000 .
H24 H 0.6919(3) 0.54210(11) 0.51147(12) 0.0252(7) Uiso 1.000000 R
C21 C 0.5040(3) 0.57814(11) 0.61428(12) 0.0213(6) Uani 1.000000 .
H21 H 0.5324(3) 0.59874(11) 0.57594(12) 0.0256(7) Uiso 1.000000 R
C4 C 0.7886(3) 0.69360(11) 0.86846(12) 0.0263(6) Uani 1.000000 .
H4 H 0.8758(3) 0.71401(11) 0.84685(12) 0.0316(7) Uiso 1.000000 R
C6 C 0.9565(3) 0.69678(10) 0.97271(12) 0.0216(6) Uani 1.000000 .
H6a H 0.9502(3) 0.69517(10) 1.01894(12) 0.0259(7) Uiso 1.000000 R
C32 C 0.9780(4) 0.55544(12) 0.34534(14) 0.0317(7) Uani 1.000000 .
H32 H 0.9787(4) 0.59414(12) 0.33130(14) 0.0380(8) Uiso 1.000000 R
C16 C 1.3509(4) 0.78972(11) 0.88173(13) 0.0263(6) Uani 1.000000 .
H16 H 1.2480(4) 0.78129(11) 0.85969(13) 0.0316(7) Uiso 1.000000 R
C17 C 1.3750(3) 0.76997(10) 0.94669(12) 0.0209(6) Uani 1.000000 .
C26 C 0.7955(3) 0.40916(11) 0.49656(13) 0.0262(6) Uani 1.000000 .
H26 H 0.7316(3) 0.39715(11) 0.53321(13) 0.0314(7) Uiso 1.000000 R
C7 C 1.1002(3) 0.71462(10) 0.94605(12) 0.0225(6) Uani 1.000000 .
H7 H 1.1040(3) 0.71469(10) 0.89974(12) 0.0270(7) Uiso 1.000000 R
C46 C -0.1687(4) 0.84419(11) 0.68869(13) 0.0280(6) Uani 1.000000 .
C10 C 1.4359(4) 0.73640(12) 1.07684(13) 0.0291(6) Uani 1.000000 .
H10 H 1.4547(4) 0.72549(12) 1.12093(13) 0.0349(8) Uiso 1.000000 R
C22 C 0.4635(3) 0.60719(10) 0.67079(12) 0.0197(5) Uani 1.000000 .
H22 H 0.4623(3) 0.64779(10) 0.67007(12) 0.0237(7) Uiso 1.000000 R
C12 C 1.5270(3) 0.78706(10) 0.98008(13) 0.0230(6) Uani 1.000000 .
C23 C 0.5132(3) 0.48445(10) 0.55121(12) 0.0199(5) Uani 1.000000 .
H23 H 0.5274(3) 0.44274(10) 0.56040(12) 0.0239(7) Uiso 1.000000 R
C14 C 1.6240(4) 0.83526(11) 0.88245(14) 0.0305(7) Uani 1.000000 .
H14 H 1.7090(4) 0.85600(11) 0.86001(14) 0.0367(8) Uiso 1.000000 R
C13 C 1.6490(4) 0.81964(11) 0.94630(14) 0.0288(6) Uani 1.000000 .
H13 H 1.7499(4) 0.83089(11) 0.96813(14) 0.0345(8) Uiso 1.000000 R
C45 C -0.0001(3) 0.86129(10) 0.68937(12) 0.0240(6) Uani 1.000000 .
H45 H 0.0288(3) 0.89969(10) 0.67928(12) 0.0288(7) Uiso 1.000000 R
C11 C 1.5522(3) 0.76929(11) 1.04559(13) 0.0278(6) Uani 1.000000 .
H11 H 1.6521(3) 0.78055(11) 1.06806(13) 0.0333(8) Uiso 1.000000 R
C47 C -0.2111(4) 0.78770(12) 0.70321(13) 0.0299(7) Uani 1.000000 .
H47 H -0.3259(4) 0.77575(12) 0.70238(13) 0.0358(8) Uiso 1.000000 R
C15 C 1.4728(4) 0.82066(11) 0.85015(14) 0.0302(7) Uani 1.000000 .
H15 H 1.4551(4) 0.83228(11) 0.80624(14) 0.0362(8) Uiso 1.000000 R
C29 C 0.9869(3) 0.44203(12) 0.38855(13) 0.0273(6) Uani 1.000000 .
C27 C 0.9059(4) 0.36964(12) 0.46699(14) 0.0336(7) Uani 1.000000 .
H27 H 0.9176(4) 0.33222(12) 0.48443(14) 0.0403(8) Uiso 1.000000 R
C31 C 1.0732(4) 0.51431(13) 0.31147(15) 0.0357(7) Uani 1.000000 .
H31 H 1.1343(4) 0.52503(13) 0.27360(15) 0.0429(9) Uiso 1.000000 R
C30 C 1.0780(4) 0.45951(14) 0.33265(15) 0.0386(8) Uani 1.000000 .
H30 H 1.1438(4) 0.43226(14) 0.30961(15) 0.0463(9) Uiso 1.000000 R
C28 C 0.9962(4) 0.38543(13) 0.41303(15) 0.0374(7) Uani 1.000000 .
H28 H 1.0658(4) 0.35814(13) 0.39179(15) 0.0449(9) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Zn 0.29151 1.43825 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0253
1 0 -2 0.1561
1 2 -2 0.1562
0 1 1 0.0302
0 -2 -1 0.0373
0 -1 0 0.0620
0 1 0 0.0537
1 -2 -2 0.1260
1 -2 0 0.1192
0 1 -1 0.0582
0 -1 1 0.0748
1 -2 2 0.0933
-2 1 0 0.0939
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 O4 98.38(7) . . y
N1 Zn1 O4 109.63(8) . . y
N1 Zn1 O1 119.53(8) . . y
N2 Zn1 O4 112.28(8) . . y
N2 Zn1 O1 109.76(8) . . y
N2 Zn1 N1 107.17(8) . . y
C35 O4 Zn1 135.87(17) . . ?
C42 O1 Zn1 118.58(16) . . ?
C39 O6 H6 109.5 . . ?
C1 N1 Zn1 124.24(16) . . ?
C5 N1 Zn1 118.37(16) . . ?
C5 N1 C1 117.3(2) . . ?
C18 N2 Zn1 120.40(17) . . ?
C22 N2 Zn1 121.18(16) . . ?
C22 N2 C18 117.8(2) . . ?
C46 O3 H3 109.5 . . ?
O5 C35 O4 124.8(2) . . ?
C36 C35 O4 115.9(2) . . ?
C36 C35 O5 119.2(2) . . ?
C3 C2 H2 119.73(14) . . ?
C1 C2 H2 119.73(14) . . ?
C1 C2 C3 120.5(2) . . ?
O2 C42 O1 123.9(2) . . ?
C43 C42 O1 114.6(2) . . ?
C43 C42 O2 121.5(2) . . ?
C41 C40 H40 120.17(14) . . ?
C39 C40 H40 120.17(14) . . ?
C39 C40 C41 119.7(2) . . ?
H41 C41 C40 119.64(14) . . ?
C36 C41 C40 120.7(2) . . ?
C36 C41 H41 119.64(14) . . ?
C44 C43 C42 121.9(2) . . ?
C48 C43 C42 120.3(2) . . ?
C48 C43 C44 117.8(2) . . ?
C40 C39 O6 118.0(2) . . ?
C38 C39 O6 121.8(2) . . ?
C38 C39 C40 120.1(2) . . ?
C41 C36 C35 121.2(2) . . ?
C37 C36 C35 119.9(2) . . ?
C37 C36 C41 118.9(2) . . ?
C18 C19 H19 119.94(15) . . ?
C20 C19 H19 119.94(14) . . ?
C20 C19 C18 120.1(2) . . ?
H44 C44 C43 119.36(15) . . ?
C45 C44 C43 121.3(2) . . ?
C45 C44 H44 119.36(16) . . ?
C4 C3 C2 116.1(2) . . ?
C6 C3 C2 122.1(2) . . ?
C6 C3 C4 121.8(2) . . ?
H37 C37 C36 119.59(14) . . ?
C38 C37 C36 120.8(2) . . ?
C38 C37 H37 119.59(14) . . ?
C2 C1 N1 122.6(2) . . ?
H1 C1 N1 118.70(14) . . ?
H1 C1 C2 118.70(14) . . ?
C19 C18 N2 122.6(2) . . ?
H18 C18 N2 118.69(14) . . ?
H18 C18 C19 118.69(15) . . ?
C21 C20 C19 116.9(2) . . ?
C23 C20 C19 120.6(2) . . ?
C23 C20 C21 122.1(2) . . ?
C37 C38 C39 119.7(2) . . ?
H38 C38 C39 120.15(14) . . ?
H38 C38 C37 120.15(14) . . ?
C24 C25 C34 118.0(2) . . ?
C26 C25 C34 117.6(2) . . ?
C26 C25 C24 124.1(2) . . ?
C17 C8 C9 118.9(2) . . ?
C7 C8 C9 121.1(2) . . ?
C7 C8 C17 120.0(2) . . ?
C33 C34 C25 122.2(2) . . ?
C29 C34 C25 120.0(2) . . ?
C29 C34 C33 117.8(2) . . ?
H9 C9 C8 119.26(15) . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9 119.26(16) . . ?
H5 C5 N1 118.46(14) . . ?
C4 C5 N1 123.1(2) . . ?
C4 C5 H5 118.46(15) . . ?
H33 C33 C34 119.44(15) . . ?
C32 C33 C34 121.1(3) . . ?
C32 C33 H33 119.44(17) . . ?
H48 C48 C43 119.14(14) . . ?
C47 C48 C43 121.7(2) . . ?
C47 C48 H48 119.14(16) . . ?
H24 C24 C25 110.05(13) . . ?
C23 C24 C25 115.7(2) 3_666 . ?
C23 C24 C25 119.5(2) . . ?
C23 C24 H24 110.05(13) . . ?
C23 C24 H24 110.05(12) 3_666 . ?
H21 C21 C20 120.06(14) . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.06(15) . . ?
C5 C4 C3 120.4(2) . . ?
H4 C4 C3 119.82(15) . . ?
H4 C4 C5 119.82(15) . . ?
H6a C6 C3 118.12(14) . . ?
C7 C6 C3 123.8(2) . . ?
C7 C6 H6a 118.12(15) . . ?
H32 C32 C33 119.89(17) . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.89(16) . . ?
C17 C16 H16 119.23(15) . . ?
C15 C16 H16 119.23(16) . . ?
C15 C16 C17 121.5(3) . . ?
C16 C17 C8 123.3(2) . . ?
C12 C17 C8 119.1(2) . . ?
C12 C17 C16 117.6(2) . . ?
H26 C26 C25 118.61(16) . . ?
C27 C26 C25 122.8(3) . . ?
C27 C26 H26 118.61(16) . . ?
C6 C7 C8 127.5(2) . . ?
H7 C7 C8 116.26(14) . . ?
H7 C7 C6 116.26(15) . . ?
C45 C46 O3 123.6(2) . . ?
C47 C46 O3 116.4(3) . . ?
C47 C46 C45 120.0(2) . . ?
H10 C10 C9 119.81(16) . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.81(16) . . ?
C21 C22 N2 122.5(2) . . ?
H22 C22 N2 118.75(13) . . ?
H22 C22 C21 118.75(15) . . ?
C13 C12 C17 119.2(2) . . ?
C11 C12 C17 118.9(2) . . ?
C11 C12 C13 121.9(2) . . ?
C24 C23 C20 118.0(2) . . ?
C24 C23 C20 114.4(2) 3_666 . ?
H23 C23 C20 110.94(13) . . ?
H23 C23 C24 110.94(12) . 3_666 ?
H23 C23 C24 110.94(13) . . ?
C13 C14 H14 119.91(17) . . ?
C15 C14 H14 119.91(16) . . ?
C15 C14 C13 120.2(3) . . ?
C14 C13 C12 121.0(3) . . ?
H13 C13 C12 119.49(16) . . ?
H13 C13 C14 119.49(17) . . ?
C46 C45 C44 119.8(2) . . ?
H45 C45 C44 120.09(15) . . ?
H45 C45 C46 120.09(15) . . ?
C12 C11 C10 121.2(3) . . ?
H11 C11 C10 119.38(16) . . ?
H11 C11 C12 119.38(16) . . ?
C46 C47 C48 119.3(3) . . ?
H47 C47 C48 120.33(16) . . ?
H47 C47 C46 120.33(16) . . ?
C14 C15 C16 120.3(3) . . ?
H15 C15 C16 119.86(16) . . ?
H15 C15 C14 119.86(16) . . ?
C30 C29 C34 119.2(3) . . ?
C28 C29 C34 118.8(2) . . ?
C28 C29 C30 122.0(3) . . ?
H27 C27 C26 120.12(16) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.12(17) . . ?
H31 C31 C32 119.88(16) . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31 119.88(18) . . ?
C31 C30 C29 121.2(3) . . ?
H30 C30 C29 119.38(17) . . ?
H30 C30 C31 119.38(18) . . ?
C27 C28 C29 120.7(3) . . ?
H28 C28 C29 119.63(17) . . ?
H28 C28 C27 119.63(17) . . ?
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 O4 1.9420(17) . y
Zn1 O1 1.9361(17) . y
Zn1 N1 2.021(2) . y
Zn1 N2 2.040(2) . y
O4 C35 1.273(3) . ?
O1 C42 1.297(3) . ?
O5 C35 1.262(3) . ?
O2 C42 1.240(3) . ?
O6 H6 0.8400 . ?
O6 C39 1.363(3) . ?
N1 C1 1.348(3) . ?
N1 C5 1.348(3) . ?
N2 C18 1.350(3) . ?
N2 C22 1.351(3) . ?
O3 H3 0.8400 . ?
O3 C46 1.369(3) . ?
C35 C36 1.492(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C2 C1 1.387(3) . ?
C42 C43 1.499(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(3) . ?
C40 C39 1.396(3) . ?
C41 H41 0.9500 . ?
C41 C36 1.401(3) . ?
C43 C44 1.396(3) . ?
C43 C48 1.403(3) . ?
C39 C38 1.395(3) . ?
C36 C37 1.395(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.380(3) . ?
C19 C20 1.393(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(3) . ?
C3 C4 1.405(3) . ?
C3 C6 1.469(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(3) . ?
C1 H1 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.403(3) . ?
C20 C23 1.506(3) . ?
C38 H38 0.9500 . ?
C25 C34 1.444(4) . ?
C25 C24 1.518(3) . ?
C25 C26 1.370(3) . ?
C8 C9 1.386(3) . ?
C8 C17 1.442(3) . ?
C8 C7 1.478(3) . ?
C34 C33 1.419(3) . ?
C34 C29 1.427(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.411(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.374(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.376(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.390(4) . ?
C24 H24 1.0000 . ?
C24 C23 1.557(3) . ?
C24 C23 1.598(3) 3_666 ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C4 H4 0.9500 . ?
C6 H6a 0.9500 . ?
C6 C7 1.331(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.407(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.421(3) . ?
C16 C15 1.371(4) . ?
C17 C12 1.437(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.411(4) . ?
C7 H7 0.9500 . ?
C46 C45 1.393(4) . ?
C46 C47 1.396(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.362(4) . ?
C22 H22 0.9500 . ?
C12 C13 1.414(4) . ?
C12 C11 1.419(4) . ?
C23 H23 1.0000 . ?
C14 H14 0.9500 . ?
C14 C13 1.372(4) . ?
C14 C15 1.406(4) . ?
C13 H13 0.9500 . ?
C45 H45 0.9500 . ?
C11 H11 0.9500 . ?
C47 H47 0.9500 . ?
C15 H15 0.9500 . ?
C29 C30 1.417(4) . ?
C29 C28 1.418(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.354(4) . ?
C30 H30 0.9500 . ?
C28 H28 0.9500 . ?
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 O4 C35 O5 13.5(2) . . . . ?
Zn1 O4 C35 C36 -163.5(2) . . . . ?
Zn1 O1 C42 O2 -0.07(18) . . . . ?
Zn1 O1 C42 C43 -178.29(16) . . . . ?
Zn1 N1 C1 C2 176.43(18) . . . . ?
Zn1 N1 C5 C4 -175.18(19) . . . . ?
Zn1 N2 C18 C19 167.69(18) . . . . ?
Zn1 N2 C22 C21 -168.28(18) . . . . ?
O4 C35 C36 C41 -155.5(2) . . . . ?
O4 C35 C36 C37 25.6(3) . . . . ?
O1 C42 C43 C44 160.1(2) . . . . ?
O1 C42 C43 C48 -17.5(3) . . . . ?
O5 C35 C36 C41 27.3(3) . . . . ?
O5 C35 C36 C37 -151.6(2) . . . . ?
O2 C42 C43 C44 -18.2(3) . . . . ?
O2 C42 C43 C48 164.3(2) . . . . ?
O6 C39 C40 C41 179.6(2) . . . . ?
O6 C39 C38 C37 178.3(2) . . . . ?
N1 C1 C2 C3 -1.6(3) . . . . ?
N1 C5 C4 C3 -1.4(3) . . . . ?
N2 C18 C19 C20 -0.2(3) . . . . ?
N2 C22 C21 C20 1.5(3) . . . . ?
O3 C46 C45 C44 178.8(3) . . . . ?
O3 C46 C47 C48 -178.5(2) . . . . ?
C35 C36 C41 C40 -179.5(2) . . . . ?
C35 C36 C37 C38 177.4(2) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C2 C3 C6 C7 165.4(2) . . . . ?
C42 C43 C44 C45 -176.3(2) . . . . ?
C42 C43 C48 C47 176.7(2) . . . . ?
C40 C41 C36 C37 -0.6(3) . . . . ?
C40 C39 C38 C37 -1.3(3) . . . . ?
C41 C36 C37 C38 -1.5(3) . . . . ?
C43 C44 C45 C46 -0.7(3) . . . . ?
C43 C48 C47 C46 0.0(3) . . . . ?
C39 C38 C37 C36 2.4(3) . . . . ?
C19 C20 C21 C22 -4.6(3) . . . . ?
C19 C20 C23 C24 110.9(2) . . . 3_666 ?
C19 C20 C23 C24 -145.1(2) . . . . ?
C44 C45 C46 C47 -0.3(3) . . . . ?
C3 C6 C7 C8 178.2(2) . . . . ?
C20 C23 C24 C25 -2.0(2) . . 3_666 3_666 ?
C20 C23 C24 C25 122.2(2) . . . . ?
C20 C23 C24 C23 -117.9(2) . . . 3_666 ?
C20 C23 C24 C23 121.1(2) . . 3_666 3_666 ?
C25 C34 C33 C32 -176.0(3) . . . . ?
C25 C34 C29 C30 174.3(3) . . . . ?
C25 C34 C29 C28 -5.7(3) . . . . ?
C25 C24 C23 C24 123.1(2) . . 3_666 3_666 ?
C25 C24 C23 C24 -119.9(2) . . . 3_666 ?
C25 C26 C27 C28 -1.7(3) . . . . ?
C8 C9 C10 C11 -1.2(3) . . . . ?
C8 C17 C16 C15 -176.0(2) . . . . ?
C8 C17 C12 C13 176.9(2) . . . . ?
C8 C17 C12 C11 -1.3(3) . . . . ?
C34 C33 C32 C31 0.8(3) . . . . ?
C34 C29 C30 C31 2.8(3) . . . . ?
C34 C29 C28 C27 0.3(3) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C33 C32 C31 C30 -2.5(3) . . . . ?
C48 C47 C46 C45 0.6(3) . . . . ?
C24 C23 C24 C23 0.0(3) . . 3_666 3_666 ?
C24 C23 C24 C23 -0.0(2) . 3_666 3_666 . ?
C32 C31 C30 C29 0.7(3) . . . . ?
C16 C17 C12 C13 -3.5(3) . . . . ?
C16 C17 C12 C11 178.3(2) . . . . ?
C16 C15 C14 C13 -1.3(3) . . . . ?
C17 C12 C13 C14 0.3(3) . . . . ?
C17 C12 C11 C10 0.3(3) . . . . ?
C26 C27 C28 C29 3.4(3) . . . . ?
C10 C11 C12 C13 -177.9(3) . . . . ?
C12 C13 C14 C15 2.2(3) . . . . ?
