#------------------------------------------------------------------------------
#$Date: 2025-07-06 14:36:33 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300384 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/46/1574616.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_1574616
loop_
_publ_author_name
'Wang, Rongqi'
'Wang, Ruxue'
'Chen, Zeqin'
'Li, Laiwen'
'Zong, Xinyu'
'Wang, Jing'
'Zong, Ziao'
_publ_section_title
;
 A stable Zn-coordination polymer for the quantitative and selective
 detection of biomarker phenylglyoxylic acid in urine.
;
_journal_issue                   22
_journal_name_full
'Analytical methods : advancing methods and applications'
_journal_page_first              4639
_journal_page_last               4645
_journal_paper_doi               10.1039/d5ay00405e
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety         'C45 H30 N8 O4 Zn, 2(H2 O), C18 H14 N4'
_chemical_formula_sum            'C63 H48 N12 O6 Zn'
_chemical_formula_weight         1134.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-20
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-01-24 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.8540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5187(4)
_cell_length_b                   20.2959(11)
_cell_length_c                   27.6279(14)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    249.00
_cell_measurement_theta_max      23.258
_cell_measurement_theta_min      2.447
_cell_volume                     5287.4(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      249.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1072
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            82499
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.739
_diffrn_reflns_theta_max         24.739
_diffrn_reflns_theta_min         2.007
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.7424
_exptl_absorpt_correction_T_min  0.7040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1109 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.9483.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.00084(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         9028
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0480
_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)+(0.0433P)²+5.2646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6207
_reflns_number_total             9028
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ay00405e2.cif
_cod_data_source_block           a_a
_cod_depositor_comments          'Adding full bibliography for 1574616.cif.'
_cod_database_code               1574616
_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   0.949
_shelx_estimated_absorpt_t_min   0.901
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H5B-H6B
 2.5 with sigma of 0.02
 H5B-H6A
 2.8 with sigma of 0.01
3.a Free rotating group:
 O6(H6A,H6B), O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C9(H9), C14(H14), C15(H15),
 C17(H17), C18(H18), C22(H22), C23(H23), C25(H25), C26(H26), C30(H30), C29(H29),
  C28(H28), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39),
 C41(H41), C42(H42), C43(H43), C45(H45), C44(H44), C20(H20), C19(H19), C46(H46),
  C47(H47), C48(H48), C50(H50), C51(H51), C53(H53), C54(H54), C60(H60),
 C59(H59), C57(H57), C56(H56), C63(H63), C61(H61), C62(H62)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.99762(4) 0.13286(2) 0.75165(2) 0.03562(13) Uani 1 1 d . . . . .
O1 O 1.1113(3) 0.16779(15) 0.66810(9) 0.0629(8) Uani 1 1 d . . . . .
O2 O 0.9042(2) 0.18010(12) 0.69446(8) 0.0442(6) Uani 1 1 d . . . . .
O3 O 1.3788(2) 0.36082(13) 0.30401(9) 0.0501(6) Uani 1 1 d . . . . .
O4 O 1.2485(3) 0.42725(14) 0.25308(10) 0.0582(7) Uani 1 1 d . . . . .
O6 O 1.3139(5) 0.2900(2) 0.66426(16) 0.1121(13) Uani 1 1 d G . . . .
H6A H 1.250730 0.304013 0.660658 0.168 Uiso 1 1 d DG U . . .
H6B H 1.366731 0.256139 0.661827 0.168 Uiso 1 1 d DG U . . .
N1 N 1.0781(3) 0.04216(14) 0.74605(11) 0.0411(7) Uani 1 1 d . . . . .
N2 N 1.2348(3) -0.03684(13) 0.74153(10) 0.0363(6) Uani 1 1 d . . . . .
N3 N 2.1433(3) -0.25436(14) 0.69708(10) 0.0412(7) Uani 1 1 d . . . . .
N4 N 2.3400(3) -0.31151(14) 0.71449(11) 0.0415(7) Uani 1 1 d . . . . .
N5 N 0.8704(3) 0.34679(14) 0.45871(10) 0.0384(7) Uani 1 1 d . . . . .
N6 N 0.0825(3) 0.54902(15) 0.41288(11) 0.0464(8) Uani 1 1 d . . . . .
N7 N -0.0181(3) 0.54571(17) 0.44322(13) 0.0625(9) Uani 1 1 d . . . . .
N8 N -0.0948(4) 0.60480(19) 0.37858(15) 0.0741(11) Uani 1 1 d . . . . .
C1 C 0.9885(4) 0.18883(17) 0.66279(13) 0.0413(8) Uani 1 1 d . . . . .
C2 C 0.9317(3) 0.22684(17) 0.61800(12) 0.0393(8) Uani 1 1 d . . . . .
C3 C 1.0143(4) 0.23730(18) 0.58135(13) 0.0452(9) Uani 1 1 d . . . . .
H3 H 1.105611 0.218882 0.584069 0.054 Uiso 1 1 calc R U . . .
C4 C 0.9647(4) 0.27426(19) 0.54096(13) 0.0462(9) Uani 1 1 d . . . . .
H4 H 1.022988 0.281052 0.516559 0.055 Uiso 1 1 calc R U . . .
C5 C 0.8294(3) 0.30186(17) 0.53555(12) 0.0384(8) Uani 1 1 d . . . . .
C6 C 0.7456(4) 0.29043(18) 0.57227(13) 0.0452(9) Uani 1 1 d . . . . .
H6 H 0.653600 0.308115 0.569421 0.054 Uiso 1 1 calc R U . . .
C7 C 0.7963(4) 0.25350(18) 0.61271(13) 0.0456(9) Uani 1 1 d . . . . .
H7 H 0.738264 0.246235 0.637110 0.055 Uiso 1 1 calc R U . . .
C8 C 0.7798(3) 0.34277(17) 0.49188(12) 0.0374(8) Uani 1 1 d . . . . .
C12 C 0.8347(3) 0.38377(16) 0.41902(11) 0.0350(8) Uani 1 1 d . . . . .
C11 C 0.7070(3) 0.41752(18) 0.41080(12) 0.0405(8) Uani 1 1 d . . . . .
H11 H 0.684539 0.442639 0.382204 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6123(3) 0.41427(17) 0.44468(12) 0.0368(8) Uani 1 1 d . . . . .
C9 C 0.6511(3) 0.37580(17) 0.48580(12) 0.0397(8) Uani 1 1 d . . . . .
H9 H 0.589899 0.372105 0.509645 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4749(3) 0.45070(17) 0.43714(12) 0.0377(8) Uani 1 1 d . . . . .
C14 C 0.3655(4) 0.43396(19) 0.46299(14) 0.0501(10) Uani 1 1 d . . . . .
H14 H 0.378835 0.399930 0.486238 0.060 Uiso 1 1 calc R U . . .
C15 C 0.2367(4) 0.4666(2) 0.45511(14) 0.0535(10) Uani 1 1 d . . . . .
H15 H 0.163348 0.454427 0.472884 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2158(3) 0.51632(18) 0.42168(13) 0.0419(8) Uani 1 1 d . . . . .
C17 C 0.3234(4) 0.5351(2) 0.39637(15) 0.0570(11) Uani 1 1 d . . . . .
H17 H 0.310017 0.569925 0.373768 0.068 Uiso 1 1 calc R U . . .
C18 C 0.4518(4) 0.5024(2) 0.40441(14) 0.0558(11) Uani 1 1 d . . . . .
H18 H 0.525537 0.515588 0.387140 0.067 Uiso 1 1 calc R U . . .
C21 C 0.9419(3) 0.38614(17) 0.38470(12) 0.0366(8) Uani 1 1 d . . . . .
C22 C 1.0611(4) 0.3460(2) 0.39251(14) 0.0512(10) Uani 1 1 d . . . . .
H22 H 1.070807 0.316385 0.418920 0.061 Uiso 1 1 calc R U . . .
C23 C 1.1650(4) 0.34849(19) 0.36263(14) 0.0500(10) Uani 1 1 d . . . . .
H23 H 1.244858 0.320993 0.369028 0.060 Uiso 1 1 calc R U . . .
C24 C 1.1533(3) 0.39075(17) 0.32352(12) 0.0365(8) Uani 1 1 d . . . . .
C25 C 1.0351(4) 0.43017(19) 0.31490(13) 0.0462(9) Uani 1 1 d . . . . .
H25 H 1.025254 0.459031 0.288037 0.055 Uiso 1 1 calc R U . . .
C26 C 0.9307(3) 0.42818(18) 0.34491(12) 0.0438(9) Uani 1 1 d . . . . .
H26 H 0.850984 0.455712 0.338255 0.053 Uiso 1 1 calc R U . . .
C27 C 1.2664(3) 0.39398(18) 0.29087(13) 0.0416(8) Uani 1 1 d . . . . .
C30 C 1.0301(4) -0.01485(19) 0.76502(15) 0.0559(11) Uani 1 1 d . . . . .
H30 H 0.943879 -0.019242 0.777755 0.067 Uiso 1 1 calc R U . . .
C29 C 1.1250(4) -0.06338(19) 0.76261(16) 0.0580(11) Uani 1 1 d . . . . .
H29 H 1.117620 -0.107059 0.773291 0.070 Uiso 1 1 calc R U . . .
C28 C 1.2014(3) 0.02718(17) 0.73218(12) 0.0404(8) Uani 1 1 d . . . . .
H28 H 1.258614 0.057042 0.717690 0.048 Uiso 1 1 calc R U . . .
C31 C 1.3629(3) -0.06943(16) 0.73279(12) 0.0359(8) Uani 1 1 d . . . . .
C32 C 1.4615(4) -0.03695(18) 0.70962(14) 0.0481(9) Uani 1 1 d . . . . .
H32 H 1.443362 0.006146 0.697946 0.058 Uiso 1 1 calc R U . . .
C33 C 1.5868(4) -0.06766(18) 0.70354(14) 0.0481(9) Uani 1 1 d . . . . .
H33 H 1.653765 -0.044790 0.687910 0.058 Uiso 1 1 calc R U . . .
C34 C 1.6172(3) -0.13173(17) 0.71992(12) 0.0399(8) Uani 1 1 d . . . . .
C35 C 1.5148(4) -0.16318(18) 0.74247(14) 0.0483(9) Uani 1 1 d . . . . .
H35 H 1.531544 -0.206612 0.753611 0.058 Uiso 1 1 calc R U . . .
C36 C 1.3890(4) -0.13307(17) 0.74921(14) 0.0472(9) Uani 1 1 d . . . . .
H36 H 1.321711 -0.155686 0.764842 0.057 Uiso 1 1 calc R U . . .
C37 C 1.7533(3) -0.16390(17) 0.71344(13) 0.0410(8) Uani 1 1 d . . . . .
C38 C 1.8103(4) -0.21305(19) 0.74507(14) 0.0487(9) Uani 1 1 d . . . . .
H38 H 1.761447 -0.225944 0.770876 0.058 Uiso 1 1 calc R U . . .
C39 C 1.9366(4) -0.24348(19) 0.73970(14) 0.0497(9) Uani 1 1 d . . . . .
H39 H 1.972414 -0.277198 0.761257 0.060 Uiso 1 1 calc R U . . .
C40 C 2.0100(3) -0.22409(17) 0.70250(13) 0.0408(8) Uani 1 1 d . . . . .
C41 C 1.9556(4) -0.1763(2) 0.67029(15) 0.0562(11) Uani 1 1 d . . . . .
H41 H 2.005068 -0.163629 0.644597 0.067 Uiso 1 1 calc R U . . .
C42 C 1.8277(4) -0.14686(19) 0.67563(15) 0.0547(10) Uani 1 1 d . . . . .
H42 H 1.790475 -0.114535 0.653082 0.066 Uiso 1 1 calc R U . . .
C43 C 2.2173(4) -0.2495(2) 0.65754(14) 0.0520(10) Uani 1 1 d . . . . .
H43 H 2.189635 -0.226041 0.628442 0.062 Uiso 1 1 calc R U . . .
C45 C 2.2224(3) -0.29237(17) 0.73030(13) 0.0407(8) Uani 1 1 d . . . . .
H45 H 2.196712 -0.303756 0.760883 0.049 Uiso 1 1 calc R U . . .
C44 C 2.3368(4) -0.28479(18) 0.66889(14) 0.0478(9) Uani 1 1 d . . . . .
H44 H 2.407450 -0.290307 0.648557 0.057 Uiso 1 1 calc R U . . .
C20 C -0.1264(4) 0.58102(19) 0.42187(15) 0.0513(10) Uani 1 1 d . . . . .
H20 H -0.211637 0.588450 0.434642 0.062 Uiso 1 1 calc R U . . .
C19 C 0.0352(4) 0.58504(18) 0.37395(13) 0.0458(9) Uani 1 1 d . . . . .
H19 H 0.085173 0.594790 0.347744 0.055 Uiso 1 1 calc R U . . .
N9 N 0.3998(6) 0.2148(3) 0.49996(19) 0.1028(15) Uani 1 1 d . . . . .
N10 N 0.5642(4) 0.16841(19) 0.46122(14) 0.0707(10) Uani 1 1 d . . . . .
N11 N 1.4312(4) -0.0652(2) 0.38860(16) 0.0749(11) Uani 1 1 d . . . . .
N12 N 1.5606(5) -0.1302(2) 0.3465(2) 0.1058(16) Uani 1 1 d . . . . .
C46 C 0.3654(7) 0.2224(3) 0.4510(2) 0.106(2) Uani 1 1 d . . . . .
H46 H 0.283893 0.244300 0.435988 0.127 Uiso 1 1 calc R U . . .
C47 C 0.4635(6) 0.1945(3) 0.4269(2) 0.0954(17) Uani 1 1 d . . . . .
H47 H 0.462731 0.193212 0.392818 0.115 Uiso 1 1 calc R U . . .
C48 C 0.5200(6) 0.1826(3) 0.5045(2) 0.0911(16) Uani 1 1 d . . . . .
H48 H 0.570701 0.170653 0.534838 0.109 Uiso 1 1 calc R U . . .
C49 C 0.6890(5) 0.1339(2) 0.45286(17) 0.0644(11) Uani 1 1 d . . . . .
C50 C 0.8045(6) 0.1304(3) 0.48893(19) 0.0839(15) Uani 1 1 d . . . . .
H50 H 0.800809 0.150150 0.519526 0.101 Uiso 1 1 calc R U . . .
C51 C 0.9249(6) 0.0980(3) 0.47978(19) 0.0844(15) Uani 1 1 d . . . . .
H51 H 1.002831 0.095981 0.504623 0.101 Uiso 1 1 calc R U . . .
C52 C 0.9359(5) 0.0679(2) 0.43513(16) 0.0626(11) Uani 1 1 d . . . . .
C53 C 0.8174(5) 0.0726(3) 0.40060(17) 0.0797(14) Uani 1 1 d . . . . .
H53 H 0.819249 0.052688 0.369968 0.096 Uiso 1 1 calc R U . . .
C54 C 0.6962(5) 0.1053(3) 0.40922(17) 0.0780(14) Uani 1 1 d . . . . .
H54 H 0.618052 0.107587 0.384490 0.094 Uiso 1 1 calc R U . . .
C55 C 1.0656(5) 0.0336(2) 0.42486(16) 0.0638(11) Uani 1 1 d . . . . .
C60 C 1.2002(5) 0.0495(3) 0.44820(18) 0.0826(15) Uani 1 1 d . . . . .
H60 H 1.210291 0.082521 0.472276 0.099 Uiso 1 1 calc R U . . .
C59 C 1.3200(5) 0.0172(3) 0.43645(19) 0.0850(15) Uani 1 1 d . . . . .
H59 H 1.409782 0.028973 0.452701 0.102 Uiso 1 1 calc R U . . .
C58 C 1.3097(5) -0.0317(2) 0.40142(17) 0.0687(12) Uani 1 1 d . . . . .
C57 C 1.1786(5) -0.0459(3) 0.3777(2) 0.0873(16) Uani 1 1 d . . . . .
H57 H 1.168986 -0.077797 0.352838 0.105 Uiso 1 1 calc R U . . .
C56 C 1.0600(5) -0.0145(3) 0.3894(2) 0.0844(15) Uani 1 1 d . . . . .
H56 H 0.971081 -0.026320 0.372441 0.101 Uiso 1 1 calc R U . . .
C63 C 1.4336(6) -0.1074(3) 0.3499(2) 0.0924(16) Uani 1 1 d . . . . .
H63 H 1.352568 -0.118861 0.328176 0.111 Uiso 1 1 calc R U . . .
C61 C 1.5698(6) -0.0612(3) 0.4110(2) 0.0954(17) Uani 1 1 d . . . . .
H61 H 1.604383 -0.035538 0.438334 0.114 Uiso 1 1 calc R U . . .
C62 C 1.6458(6) -0.1017(3) 0.3855(2) 0.0969(18) Uani 1 1 d . . . . .
H62 H 1.743628 -0.109423 0.393244 0.116 Uiso 1 1 calc R U . . .
O5 O 1.3800(4) 0.32568(19) 0.56700(16) 0.0965(11) Uani 1 1 d G . . . .
H5A H 1.348271 0.296062 0.552051 0.145 Uiso 1 1 d G U . . .
H5B H 1.440439 0.319961 0.592778 0.145 Uiso 1 1 d DG 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'
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
O2 Zn1 O3 108.67(10) . 4_566 ?
O2 Zn1 N1 121.58(11) . . ?
O2 Zn1 N4 109.40(11) . 2_856 ?
O3 Zn1 N1 112.45(11) 4_566 . ?
O3 Zn1 N4 95.92(11) 4_566 2_856 ?
N1 Zn1 N4 105.67(11) . 2_856 ?
C1 O2 Zn1 111.3(2) . . ?
C27 O3 Zn1 107.6(2) . 4_665 ?
H6A O6 H6B 149.6 . . ?
C30 N1 Zn1 126.3(2) . . ?
C28 N1 Zn1 126.7(2) . . ?
C28 N1 C30 105.8(3) . . ?
C29 N2 C31 127.1(3) . . ?
C28 N2 C29 106.5(3) . . ?
C28 N2 C31 126.3(3) . . ?
C43 N3 C40 127.2(3) . . ?
C45 N3 C40 126.4(3) . . ?
C45 N3 C43 106.4(3) . . ?
C45 N4 Zn1 129.7(2) . 2_846 ?
C45 N4 C44 106.0(3) . . ?
C44 N4 Zn1 124.3(2) . 2_846 ?
C12 N5 C8 118.6(3) . . ?
N7 N6 C16 124.0(3) . . ?
C19 N6 N7 109.7(3) . . ?
C19 N6 C16 126.2(3) . . ?
C20 N7 N6 105.7(3) . . ?
C19 N8 C20 107.4(3) . . ?
O1 C1 O2 122.9(3) . . ?
O1 C1 C2 120.4(3) . . ?
O2 C1 C2 116.6(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 C7 118.5(3) . . ?
C7 C2 C1 120.9(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C8 119.9(3) . . ?
C6 C5 C4 117.9(3) . . ?
C6 C5 C8 122.3(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
N5 C8 C5 115.1(3) . . ?
N5 C8 C9 121.8(3) . . ?
C9 C8 C5 123.1(3) . . ?
N5 C12 C11 122.1(3) . . ?
N5 C12 C21 115.0(3) . . ?
C11 C12 C21 122.8(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C11 C10 C13 121.4(3) . . ?
C9 C10 C11 117.1(3) . . ?
C9 C10 C13 121.6(3) . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C14 C13 C10 120.9(3) . . ?
C18 C13 C10 121.7(3) . . ?
C18 C13 C14 117.4(3) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 N6 120.3(3) . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 N6 119.6(3) . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 C17 121.9(3) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C22 C21 C12 119.9(3) . . ?
C26 C21 C12 122.8(3) . . ?
C26 C21 C22 117.2(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 118.5(3) . . ?
C23 C24 C27 120.9(3) . . ?
C25 C24 C27 120.6(3) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.3(3) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
O3 C27 C24 116.8(3) . . ?
O4 C27 O3 122.9(3) . . ?
O4 C27 C24 120.3(3) . . ?
N1 C30 H30 125.2 . . ?
C29 C30 N1 109.7(3) . . ?
C29 C30 H30 125.2 . . ?
N2 C29 H29 126.6 . . ?
C30 C29 N2 106.8(3) . . ?
C30 C29 H29 126.6 . . ?
N1 C28 N2 111.1(3) . . ?
N1 C28 H28 124.4 . . ?
N2 C28 H28 124.4 . . ?
C32 C31 N2 120.5(3) . . ?
C32 C31 C36 119.9(3) . . ?
C36 C31 N2 119.6(3) . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.8(3) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C37 121.1(3) . . ?
C35 C34 C33 116.7(3) . . ?
C35 C34 C37 122.1(3) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 C34 122.3(3) . . ?
C36 C35 H35 118.8 . . ?
C31 C36 H36 120.3 . . ?
C35 C36 C31 119.4(3) . . ?
C35 C36 H36 120.3 . . ?
C38 C37 C34 120.9(3) . . ?
C42 C37 C34 121.8(3) . . ?
C42 C37 C38 117.3(3) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.8(3) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 N3 120.1(3) . . ?
C41 C40 N3 119.8(3) . . ?
C41 C40 C39 120.1(3) . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.4(4) . . ?
C41 C42 H42 119.3 . . ?
N3 C43 H43 126.8 . . ?
C44 C43 N3 106.5(3) . . ?
C44 C43 H43 126.8 . . ?
N3 C45 H45 124.3 . . ?
N4 C45 N3 111.4(3) . . ?
N4 C45 H45 124.3 . . ?
N4 C44 H44 125.1 . . ?
C43 C44 N4 109.7(3) . . ?
C43 C44 H44 125.1 . . ?
N7 C20 N8 109.3(3) . . ?
N7 C20 H20 125.3 . . ?
N8 C20 H20 125.3 . . ?
N6 C19 H19 126.1 . . ?
N8 C19 N6 107.9(3) . . ?
N8 C19 H19 126.1 . . ?
C48 N9 C46 104.0(5) . . ?
C47 N10 C49 127.0(4) . . ?
C48 N10 C47 105.1(5) . . ?
C48 N10 C49 128.0(4) . . ?
C63 N11 C58 126.3(4) . . ?
C63 N11 C61 105.6(5) . . ?
C61 N11 C58 128.1(5) . . ?
C63 N12 C62 104.1(5) . . ?
N9 C46 H46 124.5 . . ?
C47 C46 N9 110.9(5) . . ?
C47 C46 H46 124.5 . . ?
N10 C47 H47 126.6 . . ?
C46 C47 N10 106.8(5) . . ?
C46 C47 H47 126.6 . . ?
N9 C48 N10 113.3(5) . . ?
N9 C48 H48 123.4 . . ?
N10 C48 H48 123.4 . . ?
C50 C49 N10 120.5(4) . . ?
C54 C49 N10 120.1(4) . . ?
C54 C49 C50 119.4(5) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.5(5) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 118.7 . . ?
C50 C51 C52 122.6(5) . . ?
C52 C51 H51 118.7 . . ?
C51 C52 C55 122.9(4) . . ?
C53 C52 C51 115.5(5) . . ?
C53 C52 C55 121.7(4) . . ?
C52 C53 H53 118.7 . . ?
C52 C53 C54 122.6(5) . . ?
C54 C53 H53 118.7 . . ?
C49 C54 C53 120.5(5) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C60 C55 C52 122.8(4) . . ?
C56 C55 C52 121.2(4) . . ?
C56 C55 C60 116.0(5) . . ?
C55 C60 H60 119.5 . . ?
C55 C60 C59 121.0(5) . . ?
C59 C60 H60 119.5 . . ?
C60 C59 H59 119.3 . . ?
C58 C59 C60 121.3(5) . . ?
C58 C59 H59 119.3 . . ?
C59 C58 N11 122.3(5) . . ?
C57 C58 N11 120.1(5) . . ?
C57 C58 C59 117.6(5) . . ?
C58 C57 H57 119.3 . . ?
C58 C57 C56 121.3(5) . . ?
C56 C57 H57 119.3 . . ?
C55 C56 H56 118.6 . . ?
C57 C56 C55 122.8(5) . . ?
C57 C56 H56 118.6 . . ?
N11 C63 H63 123.5 . . ?
N12 C63 N11 113.0(5) . . ?
N12 C63 H63 123.5 . . ?
N11 C61 H61 127.0 . . ?
C62 C61 N11 106.1(6) . . ?
C62 C61 H61 127.0 . . ?
N12 C62 H62 124.4 . . ?
C61 C62 N12 111.2(5) . . ?
C61 C62 H62 124.4 . . ?
H5A O5 H5B 120.6 . . ?
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 O2 1.955(2) . ?
Zn1 O3 1.959(2) 4_566 ?
Zn1 N1 2.008(3) . ?
Zn1 N4 2.036(3) 2_856 ?
O1 C1 1.234(4) . ?
O2 C1 1.277(4) . ?
O3 C27 1.274(4) . ?
O4 C27 1.236(4) . ?
O6 H6A 0.6598 . ?
O6 H6B 0.8601 . ?
N1 C30 1.374(4) . ?
N1 C28 1.319(4) . ?
N2 C29 1.374(4) . ?
N2 C28 1.354(4) . ?
N2 C31 1.436(4) . ?
N3 C40 1.436(4) . ?
N3 C43 1.382(4) . ?
N3 C45 1.347(4) . ?
N4 C45 1.315(4) . ?
N4 C44 1.368(4) . ?
N5 C8 1.344(4) . ?
N5 C12 1.334(4) . ?
N6 N7 1.358(4) . ?
N6 C16 1.423(4) . ?
N6 C19 1.327(4) . ?
N7 C20 1.326(5) . ?
N8 C20 1.361(5) . ?
N8 C19 1.324(5) . ?
C1 C2 1.496(5) . ?
C2 C3 1.380(4) . ?
C2 C7 1.387(5) . ?
C3 H3 0.9400 . ?
C3 C4 1.374(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.393(4) . ?
C5 C6 1.393(4) . ?
C5 C8 1.488(5) . ?
C6 H6 0.9400 . ?
C6 C7 1.377(5) . ?
C7 H7 0.9400 . ?
C8 C9 1.386(4) . ?
C12 C11 1.387(4) . ?
C12 C21 1.486(4) . ?
C11 H11 0.9400 . ?
C11 C10 1.387(4) . ?
C10 C9 1.386(5) . ?
C10 C13 1.492(4) . ?
C9 H9 0.9400 . ?
C13 C14 1.383(5) . ?
C13 C18 1.382(5) . ?
C14 H14 0.9400 . ?
C14 C15 1.384(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.364(5) . ?
C16 C17 1.371(5) . ?
C17 H17 0.9400 . ?
C17 C18 1.383(5) . ?
C18 H18 0.9400 . ?
C21 C22 1.390(5) . ?
C21 C26 1.384(5) . ?
C22 H22 0.9400 . ?
C22 C23 1.373(5) . ?
C23 H23 0.9400 . ?
C23 C24 1.372(5) . ?
C24 C25 1.375(5) . ?
C24 C27 1.498(4) . ?
C25 H25 0.9400 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9400 . ?
C30 H30 0.9400 . ?
C30 C29 1.344(5) . ?
C29 H29 0.9400 . ?
C28 H28 0.9400 . ?
C31 C32 1.374(5) . ?
C31 C36 1.380(5) . ?
C32 H32 0.9400 . ?
C32 C33 1.376(5) . ?
C33 H33 0.9400 . ?
C33 C34 1.394(5) . ?
C34 C35 1.382(5) . ?
C34 C37 1.483(4) . ?
C35 H35 0.9400 . ?
C35 C36 1.379(5) . ?
C36 H36 0.9400 . ?
C37 C38 1.387(5) . ?
C37 C42 1.384(5) . ?
C38 H38 0.9400 . ?
C38 C39 1.378(5) . ?
C39 H39 0.9400 . ?
C39 C40 1.377(5) . ?
C40 C41 1.369(5) . ?
C41 H41 0.9400 . ?
C41 C42 1.382(5) . ?
C42 H42 0.9400 . ?
C43 H43 0.9400 . ?
C43 C44 1.345(5) . ?
C45 H45 0.9400 . ?
C44 H44 0.9400 . ?
C20 H20 0.9400 . ?
C19 H19 0.9400 . ?
N9 C46 1.356(7) . ?
N9 C48 1.309(6) . ?
N10 C47 1.360(6) . ?
N10 C48 1.352(6) . ?
N10 C49 1.426(6) . ?
N11 C58 1.427(6) . ?
N11 C63 1.372(6) . ?
N11 C61 1.381(6) . ?
N12 C63 1.310(6) . ?
N12 C62 1.383(7) . ?
C46 H46 0.9400 . ?
C46 C47 1.346(7) . ?
C47 H47 0.9400 . ?
C48 H48 0.9400 . ?
C49 C50 1.381(6) . ?
C49 C54 1.349(6) . ?
C50 H50 0.9400 . ?
C50 C51 1.375(7) . ?
C51 H51 0.9400 . ?
C51 C52 1.393(6) . ?
C52 C53 1.377(6) . ?
C52 C55 1.478(6) . ?
C53 H53 0.9400 . ?
C53 C54 1.380(6) . ?
C54 H54 0.9400 . ?
C55 C60 1.391(6) . ?
C55 C56 1.379(6) . ?
C60 H60 0.9400 . ?
C60 C59 1.392(7) . ?
C59 H59 0.9400 . ?
C59 C58 1.380(7) . ?
C58 C57 1.359(6) . ?
C57 H57 0.9400 . ?
C57 C56 1.372(7) . ?
C56 H56 0.9400 . ?
C63 H63 0.9400 . ?
C61 H61 0.9400 . ?
C61 C62 1.355(7) . ?
C62 H62 0.9400 . ?
O5 H5A 0.7673 . ?
O5 H5B 0.8603 . ?
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 O2 C1 O1 2.0(5) . . . . ?
Zn1 O2 C1 C2 -177.7(2) . . . . ?
Zn1 O3 C27 O4 -5.2(4) 4_665 . . . ?
Zn1 O3 C27 C24 174.4(2) 4_665 . . . ?
Zn1 N1 C30 C29 -168.0(3) . . . . ?
Zn1 N1 C28 N2 168.0(2) . . . . ?
Zn1 N4 C45 N3 178.3(2) 2_846 . . . ?
Zn1 N4 C44 C43 -178.4(3) 2_846 . . . ?
O1 C1 C2 C3 1.9(5) . . . . ?
O1 C1 C2 C7 -176.8(4) . . . . ?
O2 C1 C2 C3 -178.5(3) . . . . ?
O2 C1 C2 C7 2.8(5) . . . . ?
N1 C30 C29 N2 -0.3(5) . . . . ?
N2 C31 C32 C33 176.9(3) . . . . ?
N2 C31 C36 C35 -177.4(3) . . . . ?
N3 C40 C41 C42 -179.6(4) . . . . ?
N3 C43 C44 N4 -0.2(4) . . . . ?
N5 C8 C9 C10 0.1(5) . . . . ?
N5 C12 C11 C10 0.9(5) . . . . ?
N5 C12 C21 C22 6.8(5) . . . . ?
N5 C12 C21 C26 -171.8(3) . . . . ?
N6 N7 C20 N8 1.1(5) . . . . ?
N6 C16 C17 C18 -178.8(4) . . . . ?
N7 N6 C16 C15 16.3(5) . . . . ?
N7 N6 C16 C17 -163.6(4) . . . . ?
N7 N6 C19 N8 -0.3(4) . . . . ?
C1 C2 C3 C4 -177.5(3) . . . . ?
C1 C2 C7 C6 177.7(3) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C2 C7 C6 -1.0(6) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C3 C4 C5 C8 178.8(3) . . . . ?
C4 C5 C6 C7 0.6(6) . . . . ?
C4 C5 C8 N5 3.6(5) . . . . ?
C4 C5 C8 C9 -175.0(3) . . . . ?
C5 C6 C7 C2 0.1(6) . . . . ?
C5 C8 C9 C10 178.7(3) . . . . ?
C6 C5 C8 N5 -177.2(3) . . . . ?
C6 C5 C8 C9 4.1(6) . . . . ?
C7 C2 C3 C4 1.2(6) . . . . ?
C8 N5 C12 C11 -0.6(5) . . . . ?
C8 N5 C12 C21 179.2(3) . . . . ?
C8 C5 C6 C7 -178.5(3) . . . . ?
C12 N5 C8 C5 -178.6(3) . . . . ?
C12 N5 C8 C9 0.1(5) . . . . ?
C12 C11 C10 C9 -0.7(5) . . . . ?
C12 C11 C10 C13 179.2(3) . . . . ?
C12 C21 C22 C23 -177.6(4) . . . . ?
C12 C21 C26 C25 177.9(3) . . . . ?
C11 C12 C21 C22 -173.4(3) . . . . ?
C11 C12 C21 C26 7.9(5) . . . . ?
C11 C10 C9 C8 0.2(5) . . . . ?
C11 C10 C13 C14 162.1(4) . . . . ?
C11 C10 C13 C18 -18.1(5) . . . . ?
C10 C13 C14 C15 -178.3(3) . . . . ?
C10 C13 C18 C17 178.3(4) . . . . ?
C9 C10 C13 C14 -17.9(5) . . . . ?
C9 C10 C13 C18 161.9(4) . . . . ?
C13 C10 C9 C8 -179.7(3) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C14 C13 C18 C17 -2.0(6) . . . . ?
C14 C15 C16 N6 178.8(4) . . . . ?
C14 C15 C16 C17 -1.3(6) . . . . ?
C15 C16 C17 C18 1.3(6) . . . . ?
C16 N6 N7 C20 -178.5(3) . . . . ?
C16 N6 C19 N8 177.6(3) . . . . ?
C16 C17 C18 C13 0.4(7) . . . . ?
C18 C13 C14 C15 1.9(6) . . . . ?
C21 C12 C11 C10 -178.8(3) . . . . ?
C21 C22 C23 C24 -0.6(6) . . . . ?
C22 C21 C26 C25 -0.7(6) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
C22 C23 C24 C27 179.8(4) . . . . ?
C23 C24 C25 C26 0.7(6) . . . . ?
C23 C24 C27 O3 -6.8(5) . . . . ?
C23 C24 C27 O4 172.8(4) . . . . ?
C24 C25 C26 C21 -0.1(6) . . . . ?
C25 C24 C27 O3 173.3(3) . . . . ?
C25 C24 C27 O4 -7.2(5) . . . . ?
C26 C21 C22 C23 1.1(6) . . . . ?
C27 C24 C25 C26 -179.4(3) . . . . ?
C30 N1 C28 N2 -0.2(4) . . . . ?
C29 N2 C28 N1 0.0(4) . . . . ?
C29 N2 C31 C32 177.6(4) . . . . ?
C29 N2 C31 C36 -4.5(5) . . . . ?
C28 N1 C30 C29 0.3(5) . . . . ?
C28 N2 C29 C30 0.2(4) . . . . ?
C28 N2 C31 C32 -5.1(5) . . . . ?
C28 N2 C31 C36 172.8(3) . . . . ?
C31 N2 C29 C30 177.9(3) . . . . ?
C31 N2 C28 N1 -177.7(3) . . . . ?
C31 C32 C33 C34 0.6(6) . . . . ?
C32 C31 C36 C35 0.5(6) . . . . ?
C32 C33 C34 C35 0.2(6) . . . . ?
C32 C33 C34 C37 -179.5(3) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
C33 C34 C37 C38 153.2(4) . . . . ?
C33 C34 C37 C42 -27.4(5) . . . . ?
C34 C35 C36 C31 0.3(6) . . . . ?
C34 C37 C38 C39 -179.9(3) . . . . ?
C34 C37 C42 C41 179.0(4) . . . . ?
C35 C34 C37 C38 -26.5(5) . . . . ?
C35 C34 C37 C42 152.9(4) . . . . ?
C36 C31 C32 C33 -1.0(6) . . . . ?
C37 C34 C35 C36 179.0(3) . . . . ?
C37 C38 C39 C40 1.1(6) . . . . ?
C38 C37 C42 C41 -1.7(6) . . . . ?
C38 C39 C40 N3 178.7(3) . . . . ?
C38 C39 C40 C41 -2.0(6) . . . . ?
C39 C40 C41 C42 1.0(6) . . . . ?
C40 N3 C43 C44 179.0(3) . . . . ?
C40 N3 C45 N4 -178.8(3) . . . . ?
C40 C41 C42 C37 0.8(6) . . . . ?
C42 C37 C38 C39 0.7(6) . . . . ?
C43 N3 C40 C39 167.6(4) . . . . ?
C43 N3 C40 C41 -11.8(6) . . . . ?
C43 N3 C45 N4 0.0(4) . . . . ?
C45 N3 C40 C39 -13.8(5) . . . . ?
C45 N3 C40 C41 166.8(4) . . . . ?
C45 N3 C43 C44 0.1(4) . . . . ?
C45 N4 C44 C43 0.2(4) . . . . ?
C44 N4 C45 N3 -0.1(4) . . . . ?
C20 N8 C19 N6 1.0(5) . . . . ?
C19 N6 N7 C20 -0.5(4) . . . . ?
C19 N6 C16 C15 -161.3(4) . . . . ?
C19 N6 C16 C17 18.7(6) . . . . ?
C19 N8 C20 N7 -1.4(5) . . . . ?
N9 C46 C47 N10 -0.3(8) . . . . ?
N10 C49 C50 C51 -178.7(5) . . . . ?
N10 C49 C54 C53 179.1(4) . . . . ?
N11 C58 C57 C56 179.8(5) . . . . ?
N11 C61 C62 N12 1.7(7) . . . . ?
C46 N9 C48 N10 -0.8(7) . . . . ?
C47 N10 C48 N9 0.6(7) . . . . ?
C47 N10 C49 C50 157.0(5) . . . . ?
C47 N10 C49 C54 -21.9(7) . . . . ?
C48 N9 C46 C47 0.7(8) . . . . ?
C48 N10 C47 C46 -0.2(6) . . . . ?
C48 N10 C49 C50 -22.8(7) . . . . ?
C48 N10 C49 C54 158.4(5) . . . . ?
C49 N10 C47 C46 -180.0(5) . . . . ?
C49 N10 C48 N9 -179.6(5) . . . . ?
C49 C50 C51 C52 0.0(8) . . . . ?
C50 C49 C54 C53 0.2(8) . . . . ?
C50 C51 C52 C53 -0.3(8) . . . . ?
C50 C51 C52 C55 179.3(5) . . . . ?
C51 C52 C53 C54 0.7(7) . . . . ?
C51 C52 C55 C60 -26.9(7) . . . . ?
C51 C52 C55 C56 156.3(5) . . . . ?
C52 C53 C54 C49 -0.6(8) . . . . ?
C52 C55 C60 C59 -178.1(5) . . . . ?
C52 C55 C56 C57 177.7(5) . . . . ?
C53 C52 C55 C60 152.7(5) . . . . ?
C53 C52 C55 C56 -24.0(7) . . . . ?
C54 C49 C50 C51 0.1(8) . . . . ?
C55 C52 C53 C54 -179.0(5) . . . . ?
C55 C60 C59 C58 -0.2(8) . . . . ?
C60 C55 C56 C57 0.8(8) . . . . ?
C60 C59 C58 N11 179.7(5) . . . . ?
C60 C59 C58 C57 1.9(8) . . . . ?
C59 C58 C57 C56 -2.4(8) . . . . ?
C58 N11 C63 N12 178.9(5) . . . . ?
C58 N11 C61 C62 -179.7(5) . . . . ?
C58 C57 C56 C55 1.0(9) . . . . ?
C56 C55 C60 C59 -1.2(7) . . . . ?
C63 N11 C58 C59 -170.3(5) . . . . ?
C63 N11 C58 C57 7.5(7) . . . . ?
C63 N11 C61 C62 -1.2(6) . . . . ?
C63 N12 C62 C61 -1.5(7) . . . . ?
C61 N11 C58 C59 7.9(7) . . . . ?
C61 N11 C58 C57 -174.4(5) . . . . ?
C61 N11 C63 N12 0.4(6) . . . . ?
C62 N12 C63 N11 0.6(7) . . . . ?
