#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:39:34 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296471 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/95/7249521.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_7249521
loop_
_publ_author_name
'Zhang, Guoqiang'
'Pan, Rongkai'
'Liu, Shenggui'
'Chen, Huihui'
_publ_section_title
;
 Synthesis, crystal structures and luminescence properties of Zn(ii) and
 Cd(ii) coordination compounds assembled from flexible bis(quinolyl)
 ligands with symmetrical spacers: the influence of coordinated anions
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              6627
_journal_page_last               6639
_journal_paper_doi               10.1039/D4CE00768A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C45 H30 Cl N15 O2 S3 Zn3, 2(C3 H7 N O), H2 O'
_chemical_formula_sum            'C51 H46 Cl N17 O5 S3 Zn3'
_chemical_formula_weight         1304.883
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2jcswl
_audit_creation_date             2024-05-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-21 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.7991(10)
_cell_angle_beta                 100.6327(10)
_cell_angle_gamma                105.3980(9)
_cell_formula_units_Z            2
_cell_length_a                   9.8129(2)
_cell_length_b                   13.7036(3)
_cell_length_c                   22.6169(4)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.52
_cell_measurement_theta_min      3.61
_cell_volume                     2826.55(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53843
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9994
_diffrn_reflns_theta_full        66.5994
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         2.03
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.475
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1563 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.8583.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             1329.137
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.6561
_refine_diff_density_min         -1.0993
_refine_diff_density_rms         0.1116
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             21.8022
_refine_ls_goodness_of_fit_ref   1.0418
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    83
_refine_ls_number_parameters     725
_refine_ls_number_reflns         10003
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.0408
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0847P)²+6.5703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                9067
_reflns_number_total             10003
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce00768a2.cif
_cod_data_source_block           cu_221108a_0m
_cod_depositor_comments
'Adding full bibliography for 7249521--7249527.cif.'
_cod_database_code               7249521
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
2.a Riding coordinates:
 O5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), N10(H10), C31(H31), N4(H4), C26(H26), C27(H27), C8(H8), C35(H35),
 C15(H15), C33(H33), C10(H10a), C41(H41), C24(H24), C28(H28), C7(H7), C29(H29),
 C40(H40), C39(H39), C2(H2), C36(H36), C20(H20), C3(H3), C38(H38), C14(H14),
 C6(H6), C5(H5), C17(H17), C18(H18), C12(H12), C19(H19), C48(H48), C51(H51)
2.c Idealised Me refined as rotating group:
 C49(H49a,H49b,H49c), C50(H50a,H50b,H50c), C47(H47a,H47b,H47c), C46(H46a,H46b,
 H46c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.64727(5) 0.82128(3) 0.240956(19) 0.02134(13) Uani 1.000000 . .
Zn3 Zn 1.14206(5) 1.06049(3) 0.36203(2) 0.02135(13) Uani 1.000000 . .
Zn2 Zn 0.36138(6) 0.78397(4) 0.02198(2) 0.03064(14) Uani 1.000000 . .
S2 S 1.07517(12) 1.38360(7) 0.41804(6) 0.0440(3) Uani 1.000000 . .
Cl1 Cl 0.51222(12) 0.73039(8) -0.03067(5) 0.0429(2) Uani 1.000000 . .
S1 S 0.11161(16) 0.52059(9) 0.10196(6) 0.0538(3) Uani 1.000000 . .
O2 O 0.8512(3) 0.84222(18) 0.21077(11) 0.0266(5) Uani 1.000000 . .
N9 N 0.9464(3) 0.9545(2) 0.30545(13) 0.0225(6) Uani 1.000000 . .
N8 N 0.8079(3) 0.9199(2) 0.31273(12) 0.0205(6) Uani 1.000000 . .
C23 C 0.5663(4) 0.9270(3) 0.41561(16) 0.0276(7) Uani 1.000000 . .
H23 H 0.6292(4) 0.9735(3) 0.45117(16) 0.0331(9) Uiso 1.000000 R .
N11 N 1.1979(3) 0.9990(2) 0.28161(13) 0.0238(6) Uani 1.000000 . .
N7 N 0.5318(3) 0.8427(2) 0.31103(12) 0.0205(6) Uani 1.000000 . .
N2 N 0.5348(3) 0.7569(2) 0.15173(13) 0.0251(6) Uani 1.000000 . .
O1 O 0.5784(3) 0.94483(19) 0.20357(11) 0.0296(5) Uani 1.000000 . .
N12 N 1.3794(3) 1.1319(2) 0.37506(14) 0.0243(6) Uani 1.000000 . .
C32 C 0.9530(4) 0.9055(3) 0.25020(16) 0.0231(7) Uani 1.000000 . .
N1 N 0.6299(3) 0.6577(2) 0.23489(13) 0.0237(6) Uani 1.000000 . .
N3 N 0.4873(4) 0.8173(2) 0.11513(14) 0.0291(7) Uani 1.000000 . .
N10 N 1.0894(3) 0.9318(2) 0.23766(14) 0.0260(6) Uani 1.000000 . .
H10 H 1.1045(3) 0.9057(2) 0.20255(14) 0.0312(7) Uiso 1.000000 R .
C11 C 0.5133(4) 0.9129(3) 0.14873(17) 0.0288(8) Uani 1.000000 . .
C30 C 0.3882(4) 0.7981(3) 0.30906(15) 0.0223(7) Uani 1.000000 . .
N14 N 1.0884(3) 1.1895(2) 0.36942(13) 0.0258(6) Uani 1.000000 . .
N5 N 0.3886(4) 0.9403(3) 0.05776(15) 0.0349(7) Uani 1.000000 . .
C22 C 0.6174(4) 0.9053(3) 0.36284(15) 0.0223(7) Uani 1.000000 . .
N6 N 0.2469(4) 0.8442(3) -0.05364(14) 0.0331(7) Uani 1.000000 . .
C31 C 0.7710(4) 0.9508(3) 0.36164(15) 0.0236(7) Uani 1.000000 . .
H31 H 0.8382(4) 0.9999(3) 0.39511(15) 0.0284(8) Uiso 1.000000 R .
C42 C 1.4701(4) 1.2035(3) 0.42440(17) 0.0262(7) Uani 1.000000 . .
N15 N 1.1480(3) 0.9929(2) 0.43331(14) 0.0294(7) Uani 1.000000 . .
C25 C 0.3304(4) 0.8141(3) 0.36138(16) 0.0249(7) Uani 1.000000 . .
N4 N 0.4610(4) 0.9789(3) 0.11745(15) 0.0368(8) Uani 1.000000 . .
H4 H 0.4734(4) 1.0431(3) 0.13493(15) 0.0441(9) Uiso 1.000000 R .
N13 N 0.2073(4) 0.6666(3) 0.03294(16) 0.0406(8) Uani 1.000000 . .
C26 C 0.1821(4) 0.7625(3) 0.35722(18) 0.0324(8) Uani 1.000000 . .
H26 H 0.1423(4) 0.7706(3) 0.39218(18) 0.0389(10) Uiso 1.000000 R .
C37 C 1.6211(4) 1.2430(3) 0.42691(19) 0.0315(8) Uani 1.000000 . .
C27 C 0.0961(4) 0.7015(3) 0.3035(2) 0.0362(9) Uani 1.000000 . .
H27 H -0.0030(4) 0.6672(3) 0.3014(2) 0.0435(11) Uiso 1.000000 R .
C45 C 1.1029(4) 0.9314(3) 0.46049(15) 0.0241(7) Uani 1.000000 . .
C8 C 0.7371(4) 0.6630(3) 0.34045(17) 0.0288(8) Uani 1.000000 . .
H8 H 0.7375(4) 0.7326(3) 0.35126(17) 0.0346(9) Uiso 1.000000 R .
C35 C 1.5823(4) 1.1360(3) 0.32839(19) 0.0329(8) Uani 1.000000 . .
H35 H 1.6173(4) 1.1115(3) 0.29464(19) 0.0395(10) Uiso 1.000000 R .
C15 C 0.1548(6) 0.9551(4) -0.1397(2) 0.0586(14) Uani 1.000000 . .
H15 H 0.1253(6) 0.9934(4) -0.1690(2) 0.0703(17) Uiso 1.000000 R .
C33 C 1.3287(4) 1.0262(3) 0.27654(17) 0.0277(7) Uani 1.000000 . .
H33 H 1.3571(4) 1.0001(3) 0.24118(17) 0.0332(9) Uiso 1.000000 R .
C10 C 0.5220(4) 0.6616(3) 0.13190(16) 0.0282(7) Uani 1.000000 . .
H10a H 0.4799(4) 0.6293(3) 0.09019(16) 0.0338(9) Uiso 1.000000 R .
C44 C 1.0835(4) 1.2706(3) 0.39017(16) 0.0240(7) Uani 1.000000 . .
C41 C 1.4121(4) 1.2404(3) 0.47255(18) 0.0313(8) Uani 1.000000 . .
H41 H 1.3117(4) 1.2132(3) 0.47132(18) 0.0375(10) Uiso 1.000000 R .
C24 C 0.4242(4) 0.8799(3) 0.41494(17) 0.0301(8) Uani 1.000000 . .
H24 H 0.3887(4) 0.8918(3) 0.45077(17) 0.0361(9) Uiso 1.000000 R .
C21 C 0.1809(4) 0.7950(3) -0.11274(18) 0.0364(9) Uani 1.000000 . .
C9 C 0.6808(4) 0.6086(3) 0.27865(17) 0.0268(7) Uani 1.000000 . .
C28 C 0.1528(4) 0.6889(3) 0.25138(18) 0.0331(8) Uani 1.000000 . .
H28 H 0.0910(4) 0.6474(3) 0.21401(18) 0.0397(10) Uiso 1.000000 R .
C34 C 1.4338(4) 1.1008(3) 0.32892(17) 0.0263(7) Uani 1.000000 . .
C7 C 0.7906(4) 0.6142(3) 0.3841(2) 0.0378(9) Uani 1.000000 . .
H7 H 0.8278(4) 0.6505(3) 0.4253(2) 0.0453(11) Uiso 1.000000 R .
C29 C 0.2963(4) 0.7358(3) 0.25370(16) 0.0280(7) Uani 1.000000 . .
H29 H 0.3337(4) 0.7264(3) 0.21819(16) 0.0336(9) Uiso 1.000000 R .
C40 C 1.5001(5) 1.3150(3) 0.5208(2) 0.0391(9) Uani 1.000000 . .
H40 H 1.4603(5) 1.3404(3) 0.5528(2) 0.0469(11) Uiso 1.000000 R .
C1 C 0.5758(4) 0.6059(3) 0.17719(17) 0.0276(7) Uani 1.000000 . .
C39 C 1.6506(5) 1.3549(3) 0.5235(2) 0.0438(10) Uani 1.000000 . .
H39 H 1.7107(5) 1.4074(3) 0.5571(2) 0.0526(12) Uiso 1.000000 R .
C2 C 0.5686(5) 0.5019(3) 0.1593(2) 0.0374(9) Uani 1.000000 . .
H2 H 0.5284(5) 0.4671(3) 0.1179(2) 0.0449(11) Uiso 1.000000 R .
C36 C 1.6742(4) 1.2064(3) 0.3777(2) 0.0351(9) Uani 1.000000 . .
H36 H 1.7749(4) 1.2306(3) 0.3787(2) 0.0421(10) Uiso 1.000000 R .
C20 C 0.1563(5) 0.6878(4) -0.1287(2) 0.0425(10) Uani 1.000000 . .
H20 H 0.1827(5) 0.6503(4) -0.0984(2) 0.0510(12) Uiso 1.000000 R .
C4 C 0.6804(5) 0.5043(3) 0.2637(2) 0.0353(9) Uani 1.000000 . .
C3 C 0.6202(5) 0.4520(3) 0.2023(2) 0.0431(10) Uani 1.000000 . .
H3 H 0.6157(5) 0.3817(3) 0.1909(2) 0.0517(12) Uiso 1.000000 R .
C38 C 1.7096(4) 1.3191(3) 0.4787(2) 0.0388(9) Uani 1.000000 . .
H38 H 1.8112(4) 1.3450(3) 0.4819(2) 0.0466(11) Uiso 1.000000 R .
C13 C 0.2630(5) 0.9447(3) -0.0387(2) 0.0400(9) Uani 1.000000 . .
C16 C 0.1359(5) 0.8504(4) -0.1581(2) 0.0474(11) Uani 1.000000 . .
C14 C 0.2148(6) 1.0030(4) -0.0807(2) 0.0529(12) Uani 1.000000 . .
H14 H 0.2244(6) 1.0739(4) -0.0678(2) 0.0635(15) Uiso 1.000000 R .
C6 C 0.7916(5) 0.5114(4) 0.3691(2) 0.0467(11) Uani 1.000000 . .
H6 H 0.8298(5) 0.4792(4) 0.4001(2) 0.0560(13) Uiso 1.000000 R .
C5 C 0.7386(5) 0.4585(4) 0.3108(2) 0.0466(11) Uani 1.000000 . .
H5 H 0.7405(5) 0.3892(4) 0.3013(2) 0.0559(13) Uiso 1.000000 R .
C17 C 0.0753(6) 0.7964(5) -0.2187(2) 0.0599(14) Uani 1.000000 . .
H17 H 0.0476(6) 0.8327(5) -0.2495(2) 0.0719(17) Uiso 1.000000 R .
C18 C 0.0557(6) 0.6937(5) -0.2343(2) 0.0613(15) Uani 1.000000 . .
H18 H 0.0164(6) 0.6589(5) -0.2757(2) 0.0735(17) Uiso 1.000000 R .
C12 C 0.3368(5) 0.9950(3) 0.0244(2) 0.0410(10) Uani 1.000000 . .
H12 H 0.3455(5) 1.0650(3) 0.0397(2) 0.0492(12) Uiso 1.000000 R .
C19 C 0.0945(5) 0.6382(4) -0.1879(2) 0.0537(12) Uani 1.000000 . .
H19 H 0.0769(5) 0.5658(4) -0.1986(2) 0.0644(15) Uiso 1.000000 R .
C43 C 0.1685(5) 0.6063(3) 0.06215(19) 0.0373(9) Uani 1.000000 . .
N17 N 0.3295(7) 1.4039(5) 0.2815(4) 0.090(2) Uani 1.000000 . .
C49 C 0.2954(8) 1.4936(6) 0.2794(5) 0.100(3) Uani 1.000000 . .
H49a H 0.228(6) 1.499(3) 0.306(2) 0.151(4) Uiso 1.000000 GR .
H49b H 0.3840(13) 1.5522(6) 0.294(3) 0.151(4) Uiso 1.000000 GR .
H49c H 0.250(7) 1.494(2) 0.2370(7) 0.151(4) Uiso 1.000000 GR .
S3 S 1.04539(13) 0.84413(8) 0.49928(4) 0.0404(3) Uani 1.000000 . .
C50 C 0.4018(11) 1.3911(9) 0.3449(5) 0.131(3) Uani 1.000000 . U
H50a H 0.475(7) 1.456(2) 0.3664(17) 0.197(5) Uiso 1.000000 GR .
H50b H 0.3280(19) 1.373(7) 0.3687(16) 0.197(5) Uiso 1.000000 GR .
H50c H 0.448(8) 1.336(5) 0.3402(5) 0.197(5) Uiso 1.000000 GR .
O3 O 1.0826(5) 0.8539(3) 0.11834(17) 0.0637(10) Uani 1.000000 . .
N16 N 0.9024(5) 0.7212(4) 0.05064(19) 0.0532(10) Uani 1.000000 . .
C47 C 0.9203(7) 0.7631(5) -0.0044(3) 0.0678(16) Uani 1.000000 . .
H47a H 0.975(4) 0.727(3) -0.0269(12) 0.102(2) Uiso 1.000000 GR .
H47b H 0.8246(7) 0.754(3) -0.0306(10) 0.102(2) Uiso 1.000000 GR .
H47c H 0.974(4) 0.8368(10) 0.0073(3) 0.102(2) Uiso 1.000000 GR .
C46 C 0.7987(6) 0.6188(5) 0.0423(3) 0.0635(14) Uani 1.000000 . .
H46a H 0.7012(10) 0.6205(10) 0.0236(19) 0.095(2) Uiso 1.000000 GR .
H46b H 0.827(3) 0.5688(8) 0.0154(17) 0.095(2) Uiso 1.000000 GR .
H46c H 0.799(4) 0.5984(15) 0.0822(4) 0.095(2) Uiso 1.000000 GR .
C48 C 0.9847(6) 0.7687(4) 0.1060(2) 0.0490(11) Uani 1.000000 . .
H48 H 0.9679(6) 0.7351(4) 0.1392(2) 0.0588(14) Uiso 1.000000 R .
O5 O 0.4947(5) 1.1829(3) 0.15775(18) 0.0696(11) Uani 1.000000 . .
H5a H 0.4147(5) 1.1699(3) 0.17788(18) 0.1044(17) Uiso 1.000000 R .
H5b H 0.4572(5) 1.2034(3) 0.11631(18) 0.1044(17) Uiso 1.000000 R .
C51 C 0.3039(11) 1.3376(7) 0.2333(6) 0.112(3) Uani 1.000000 . U
H51 H 0.2558(11) 1.3470(7) 0.1950(6) 0.134(3) Uiso 1.000000 R .
O4 O 0.3461(10) 1.2544(6) 0.2379(5) 0.173(3) Uani 1.000000 . U
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 0.01788 0.00908 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'
Cl 0.36456 0.70359 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 '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 0.03110 0.01806 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 0.04960 0.03233 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'
S 0.33375 0.55836 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Zn -1.54255 0.67970 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_
_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
N8 Zn1 O2 73.90(10) . . ?
N7 Zn1 O2 150.69(10) . . ?
N7 Zn1 N8 77.09(10) . . ?
N2 Zn1 O2 89.08(10) . . ?
N2 Zn1 N8 158.34(12) . . ?
N2 Zn1 N7 120.10(11) . . ?
O1 Zn1 O2 98.61(10) . . ?
O1 Zn1 N8 94.85(10) . . ?
O1 Zn1 N7 87.86(10) . . ?
O1 Zn1 N2 74.15(10) . . ?
N1 Zn1 O2 88.32(10) . . ?
N1 Zn1 N8 115.03(11) . . ?
N1 Zn1 N7 100.26(11) . . ?
N1 Zn1 N2 76.87(11) . . ?
N1 Zn1 O1 150.04(10) . . ?
N11 Zn3 N9 73.83(11) . . ?
N12 Zn3 N9 147.53(11) . . ?
N12 Zn3 N11 73.73(11) . . ?
N14 Zn3 N9 100.97(11) . . ?
N14 Zn3 N11 121.66(12) . . ?
N14 Zn3 N12 97.08(11) . . ?
N15 Zn3 N9 97.37(12) . . ?
N15 Zn3 N11 121.14(12) . . ?
N15 Zn3 N12 98.06(12) . . ?
N15 Zn3 N14 117.17(13) . . ?
N3 Zn2 Cl1 101.48(9) . . ?
N5 Zn2 Cl1 123.85(10) . . ?
N5 Zn2 N3 73.07(12) . . ?
N6 Zn2 Cl1 96.69(9) . . ?
N6 Zn2 N3 146.85(12) . . ?
N6 Zn2 N5 73.78(12) . . ?
N13 Zn2 Cl1 111.66(12) . . ?
N13 Zn2 N3 95.32(14) . . ?
N13 Zn2 N5 124.45(15) . . ?
N13 Zn2 N6 103.44(14) . . ?
C32 O2 Zn1 110.3(2) . . ?
N8 N9 Zn3 133.7(2) . . ?
C32 N9 Zn3 117.7(2) . . ?
C32 N9 N8 108.6(3) . . ?
N9 N8 Zn1 119.7(2) . . ?
C31 N8 Zn1 118.0(2) . . ?
C31 N8 N9 122.2(3) . . ?
C22 C23 H23 120.6(2) . . ?
C24 C23 H23 120.6(2) . . ?
C24 C23 C22 118.8(3) . . ?
N10 N11 Zn3 117.0(2) . . ?
C33 N11 Zn3 120.1(2) . . ?
C33 N11 N10 122.9(3) . . ?
C30 N7 Zn1 128.1(2) . . ?
C22 N7 Zn1 112.9(2) . . ?
C22 N7 C30 119.0(3) . . ?
N3 N2 Zn1 119.5(2) . . ?
C10 N2 Zn1 117.7(2) . . ?
C10 N2 N3 122.6(3) . . ?
C11 O1 Zn1 109.8(2) . . ?
C42 N12 Zn3 126.5(2) . . ?
C34 N12 Zn3 114.4(2) . . ?
C34 N12 C42 119.1(3) . . ?
N9 C32 O2 127.3(3) . . ?
N10 C32 O2 118.3(3) . . ?
N10 C32 N9 114.5(3) . . ?
C9 N1 Zn1 129.3(2) . . ?
C1 N1 Zn1 111.1(2) . . ?
C1 N1 C9 119.1(3) . . ?
N2 N3 Zn2 132.5(2) . . ?
C11 N3 Zn2 117.7(2) . . ?
C11 N3 N2 109.3(3) . . ?
C32 N10 N11 117.0(3) . . ?
H10 N10 N11 121.52(17) . . ?
H10 N10 C32 121.52(19) . . ?
N3 C11 O1 126.9(3) . . ?
N4 C11 O1 118.5(3) . . ?
N4 C11 N3 114.6(3) . . ?
C25 C30 N7 121.2(3) . . ?
C29 C30 N7 119.1(3) . . ?
C29 C30 C25 119.7(3) . . ?
C44 N14 Zn3 160.3(3) . . ?
N4 N5 Zn2 118.0(2) . . ?
C12 N5 Zn2 120.2(3) . . ?
C12 N5 N4 121.8(3) . . ?
N7 C22 C23 122.8(3) . . ?
C31 C22 C23 121.2(3) . . ?
C31 C22 N7 116.0(3) . . ?
C21 N6 Zn2 128.5(3) . . ?
C13 N6 Zn2 112.8(3) . . ?
C13 N6 C21 118.1(3) . . ?
C22 C31 N8 115.8(3) . . ?
H31 C31 N8 122.09(19) . . ?
H31 C31 C22 122.09(18) . . ?
C37 C42 N12 120.7(3) . . ?
C41 C42 N12 119.4(3) . . ?
C41 C42 C37 119.8(3) . . ?
C45 N15 Zn3 154.1(3) . . ?
C26 C25 C30 118.5(3) . . ?
C24 C25 C30 118.0(3) . . ?
C24 C25 C26 123.5(3) . . ?
N5 N4 C11 116.5(3) . . ?
H4 N4 C11 121.7(2) . . ?
H4 N4 N5 121.74(19) . . ?
C43 N13 Zn2 148.6(3) . . ?
H26 C26 C25 119.7(2) . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7(2) . . ?
C36 C37 C42 118.3(3) . . ?
C38 C37 C42 118.2(4) . . ?
C38 C37 C36 123.5(4) . . ?
H27 C27 C26 119.7(2) . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27 119.7(2) . . ?
S3 C45 N15 177.8(3) . . ?
C9 C8 H8 120.3(2) . . ?
C7 C8 H8 120.3(3) . . ?
C7 C8 C9 119.4(4) . . ?
C34 C35 H35 120.9(2) . . ?
C36 C35 H35 120.9(2) . . ?
C36 C35 C34 118.2(4) . . ?
C16 C15 H15 119.6(3) . . ?
C14 C15 H15 119.6(3) . . ?
C14 C15 C16 120.8(4) . . ?
H33 C33 N11 122.1(2) . . ?
C34 C33 N11 115.8(3) . . ?
C34 C33 H33 122.1(2) . . ?
H10a C10 N2 121.9(2) . . ?
C1 C10 N2 116.2(3) . . ?
C1 C10 H10a 121.89(19) . . ?
N14 C44 S2 179.1(3) . . ?
H41 C41 C42 119.9(2) . . ?
C40 C41 C42 120.1(4) . . ?
C40 C41 H41 119.9(3) . . ?
C25 C24 C23 120.2(3) . . ?
H24 C24 C23 119.9(2) . . ?
H24 C24 C25 119.9(2) . . ?
C20 C21 N6 119.0(4) . . ?
C16 C21 N6 121.1(4) . . ?
C16 C21 C20 119.9(4) . . ?
C8 C9 N1 119.4(3) . . ?
C4 C9 N1 121.3(3) . . ?
C4 C9 C8 119.3(3) . . ?
H28 C28 C27 119.6(2) . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H28 119.6(2) . . ?
C35 C34 N12 123.4(3) . . ?
C33 C34 N12 115.9(3) . . ?
C33 C34 C35 120.7(3) . . ?
H7 C7 C8 119.4(3) . . ?
C6 C7 C8 121.3(4) . . ?
C6 C7 H7 119.4(3) . . ?
C28 C29 C30 119.8(3) . . ?
H29 C29 C30 120.1(2) . . ?
H29 C29 C28 120.1(2) . . ?
H40 C40 C41 119.8(3) . . ?
C39 C40 C41 120.3(4) . . ?
C39 C40 H40 119.8(3) . . ?
C10 C1 N1 117.2(3) . . ?
C2 C1 N1 122.7(4) . . ?
C2 C1 C10 120.1(3) . . ?
H39 C39 C40 119.6(3) . . ?
C38 C39 C40 120.8(4) . . ?
C38 C39 H39 119.6(2) . . ?
H2 C2 C1 120.6(2) . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.6(2) . . ?
C35 C36 C37 120.4(3) . . ?
H36 C36 C37 119.8(2) . . ?
H36 C36 C35 119.8(2) . . ?
H20 C20 C21 120.2(2) . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2(3) . . ?
C3 C4 C9 117.7(4) . . ?
C5 C4 C9 118.6(4) . . ?
C5 C4 C3 123.7(4) . . ?
C4 C3 C2 120.3(4) . . ?
H3 C3 C2 119.9(2) . . ?
H3 C3 C4 119.9(2) . . ?
C39 C38 C37 120.7(4) . . ?
H38 C38 C37 119.6(2) . . ?
H38 C38 C39 119.6(2) . . ?
C14 C13 N6 123.5(4) . . ?
C12 C13 N6 116.6(3) . . ?
C12 C13 C14 119.9(4) . . ?
C21 C16 C15 118.2(4) . . ?
C17 C16 C15 123.4(5) . . ?
C17 C16 C21 118.4(5) . . ?
C13 C14 C15 118.2(5) . . ?
H14 C14 C15 120.9(3) . . ?
H14 C14 C13 120.9(3) . . ?
H6 C6 C7 119.9(3) . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H6 119.9(3) . . ?
C6 C5 C4 121.2(4) . . ?
H5 C5 C4 119.4(3) . . ?
H5 C5 C6 119.4(3) . . ?
H17 C17 C16 119.3(3) . . ?
C18 C17 C16 121.4(5) . . ?
C18 C17 H17 119.3(3) . . ?
H18 C18 C17 120.2(3) . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2(3) . . ?
C13 C12 N5 116.3(4) . . ?
H12 C12 N5 121.8(2) . . ?
H12 C12 C13 121.8(2) . . ?
C18 C19 C20 120.9(5) . . ?
H19 C19 C20 119.5(3) . . ?
H19 C19 C18 119.5(3) . . ?
N13 C43 S1 178.9(4) . . ?
C50 N17 C49 116.0(9) . . ?
C51 N17 C49 120.6(9) . . ?
C51 N17 C50 123.4(8) . . ?
H49a C49 N17 109.5 . . ?
H49b C49 N17 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 N17 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
H50a C50 N17 109.5 . . ?
H50b C50 N17 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 N17 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
C46 N16 C47 117.2(5) . . ?
C48 N16 C47 122.3(5) . . ?
C48 N16 C46 120.2(5) . . ?
H47a C47 N16 109.5 . . ?
H47b C47 N16 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 N16 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
H46a C46 N16 109.5 . . ?
H46b C46 N16 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 N16 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
N16 C48 O3 126.0(5) . . ?
H48 C48 O3 117.0(3) . . ?
H48 C48 N16 117.0(3) . . ?
H5b O5 H5a 106.8 . . ?
H51 C51 N17 121.1(6) . . ?
O4 C51 N17 117.8(11) . . ?
O4 C51 H51 121.1(7) . . ?
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 2.192(2) . ?
Zn1 N8 2.068(3) . ?
Zn1 N7 2.144(3) . ?
Zn1 N2 2.060(3) . ?
Zn1 O1 2.196(3) . ?
Zn1 N1 2.186(3) . ?
Zn3 N9 2.131(3) . ?
Zn3 N11 2.125(3) . ?
Zn3 N12 2.220(3) . ?
Zn3 N14 1.969(3) . ?
Zn3 N15 1.964(3) . ?
Zn2 Cl1 2.2669(11) . ?
Zn2 N3 2.157(3) . ?
Zn2 N5 2.112(3) . ?
Zn2 N6 2.244(3) . ?
Zn2 N13 1.971(4) . ?
S2 C44 1.620(4) . ?
S1 C43 1.621(5) . ?
O2 C32 1.243(4) . ?
N9 N8 1.364(4) . ?
N9 C32 1.357(4) . ?
N8 C31 1.279(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.403(5) . ?
C23 C24 1.368(5) . ?
N11 N10 1.346(4) . ?
N11 C33 1.269(5) . ?
N7 C30 1.369(4) . ?
N7 C22 1.340(4) . ?
N2 N3 1.355(4) . ?
N2 C10 1.287(5) . ?
O1 C11 1.245(4) . ?
N12 C42 1.368(5) . ?
N12 C34 1.327(5) . ?
C32 N10 1.383(5) . ?
N1 C9 1.364(5) . ?
N1 C1 1.335(5) . ?
N3 C11 1.356(5) . ?
N10 H10 0.8800 . ?
C11 N4 1.368(5) . ?
C30 C25 1.419(5) . ?
C30 C29 1.412(5) . ?
N14 C44 1.163(5) . ?
N5 N4 1.364(5) . ?
N5 C12 1.267(5) . ?
C22 C31 1.478(5) . ?
N6 C21 1.366(5) . ?
N6 C13 1.331(6) . ?
C31 H31 0.9500 . ?
C42 C37 1.424(5) . ?
C42 C41 1.413(5) . ?
N15 C45 1.152(5) . ?
C25 C26 1.419(5) . ?
C25 C24 1.407(5) . ?
N4 H4 0.8800 . ?
N13 C43 1.157(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.363(6) . ?
C37 C36 1.401(6) . ?
C37 C38 1.424(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.403(6) . ?
C45 S3 1.622(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.424(5) . ?
C8 C7 1.368(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.411(5) . ?
C35 C36 1.365(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(8) . ?
C15 C14 1.351(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.474(5) . ?
C10 H10a 0.9500 . ?
C10 C1 1.462(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.366(6) . ?
C24 H24 0.9500 . ?
C21 C20 1.408(6) . ?
C21 C16 1.430(6) . ?
C9 C4 1.422(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.407(6) . ?
C29 H29 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.419(6) . ?
C1 C2 1.407(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.354(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(6) . ?
C36 H36 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.363(6) . ?
C4 C3 1.412(6) . ?
C4 C5 1.416(6) . ?
C3 H3 0.9500 . ?
C38 H38 0.9500 . ?
C13 C14 1.417(6) . ?
C13 C12 1.457(6) . ?
C16 C17 1.405(7) . ?
C14 H14 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.349(7) . ?
C5 H5 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.356(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.430(8) . ?
C12 H12 0.9500 . ?
C19 H19 0.9500 . ?
N17 C49 1.363(8) . ?
N17 C50 1.533(12) . ?
N17 C51 1.259(12) . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?
O3 C48 1.258(6) . ?
N16 C47 1.460(7) . ?
N16 C46 1.463(7) . ?
N16 C48 1.330(6) . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 H46c 0.9800 . ?
C48 H48 0.9500 . ?
O5 H5a 0.9672 . ?
O5 H5b 1.0450 . ?
C51 H51 0.9500 . ?
C51 O4 1.323(11) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N10 H10 O3 0.8800 1.892(4) 2.746(4) 163.19(16) .
N4 H4 O5 0.8800 1.860(5) 2.731(5) 169.82(16) .
O5 H5a O4 0.9672 1.989(9) 2.761(9) 135.2(3) .
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 C32 N9 1.9(3) . . . . ?
Zn1 O2 C32 N10 -177.2(2) . . . . ?
Zn1 N8 N9 Zn3 175.99(8) . . . . ?
Zn1 N8 N9 C32 -6.0(2) . . . . ?
Zn1 N8 C31 C22 4.5(2) . . . . ?
Zn1 N7 C30 C25 175.0(3) . . . . ?
Zn1 N7 C30 C29 -5.6(3) . . . . ?
Zn1 N7 C22 C23 -177.3(2) . . . . ?
Zn1 N7 C22 C31 2.4(2) . . . . ?
Zn1 N2 N3 Zn2 -177.40(9) . . . . ?
Zn1 N2 N3 C11 -6.1(3) . . . . ?
Zn1 N2 C10 C1 6.3(3) . . . . ?
Zn1 O1 C11 N3 -0.5(3) . . . . ?
Zn1 O1 C11 N4 179.6(2) . . . . ?
Zn1 N1 C9 C8 9.8(3) . . . . ?
Zn1 N1 C9 C4 -169.5(3) . . . . ?
Zn1 N1 C1 C10 -7.7(2) . . . . ?
Zn1 N1 C1 C2 172.6(3) . . . . ?
Zn3 N9 N8 C31 -0.1(3) . . . . ?
Zn3 N9 C32 O2 -179.2(2) . . . . ?
Zn3 N9 C32 N10 -0.1(2) . . . . ?
Zn3 N11 N10 C32 -2.9(3) . . . . ?
Zn3 N11 C33 C34 0.0(3) . . . . ?
Zn3 N12 C42 C37 179.9(3) . . . . ?
Zn3 N12 C42 C41 -1.8(3) . . . . ?
Zn3 N12 C34 C35 -179.4(2) . . . . ?
Zn3 N12 C34 C33 1.2(2) . . . . ?
Zn2 N3 N2 C10 7.7(4) . . . . ?
Zn2 N3 C11 O1 177.0(3) . . . . ?
Zn2 N3 C11 N4 -3.1(3) . . . . ?
Zn2 N5 N4 C11 1.6(3) . . . . ?
Zn2 N5 C12 C13 -1.5(4) . . . . ?
Zn2 N6 C21 C20 11.9(4) . . . . ?
Zn2 N6 C21 C16 -168.6(3) . . . . ?
Zn2 N6 C13 C14 172.9(3) . . . . ?
Zn2 N6 C13 C12 -6.1(3) . . . . ?
O2 C32 N9 N8 2.4(4) . . . . ?
O2 C32 N10 N11 -178.8(3) . . . . ?
N9 N8 C31 C22 -179.3(3) . . . . ?
N9 C32 N10 N11 2.0(3) . . . . ?
N8 C31 C22 C23 175.1(3) . . . . ?
N8 C31 C22 N7 -4.6(4) . . . . ?
C23 C22 N7 C30 0.3(4) . . . . ?
C23 C24 C25 C30 0.5(4) . . . . ?
C23 C24 C25 C26 179.9(4) . . . . ?
N11 C33 C34 N12 -0.8(4) . . . . ?
N11 C33 C34 C35 179.7(3) . . . . ?
N7 C30 C25 C26 -177.5(3) . . . . ?
N7 C30 C25 C24 1.9(4) . . . . ?
N7 C30 C29 C28 178.7(3) . . . . ?
N2 N3 C11 O1 4.3(4) . . . . ?
N2 N3 C11 N4 -175.8(3) . . . . ?
N2 C10 C1 N1 1.5(4) . . . . ?
N2 C10 C1 C2 -178.8(3) . . . . ?
O1 C11 N4 N5 -179.1(4) . . . . ?
N12 C42 C37 C36 -0.2(4) . . . . ?
N12 C42 C37 C38 178.5(3) . . . . ?
N12 C42 C41 C40 -177.2(3) . . . . ?
N12 C34 C35 C36 -0.5(4) . . . . ?
N1 C9 C8 C7 -178.8(3) . . . . ?
N1 C9 C4 C3 -2.4(4) . . . . ?
N1 C9 C4 C5 178.2(4) . . . . ?
N1 C1 C2 C3 -0.7(4) . . . . ?
N3 C11 N4 N5 1.0(4) . . . . ?
C11 N4 N5 C12 -179.4(4) . . . . ?
C30 C25 C26 C27 -2.0(4) . . . . ?
C30 C29 C28 C27 -0.4(4) . . . . ?
N5 C12 C13 N6 5.4(5) . . . . ?
N5 C12 C13 C14 -173.7(4) . . . . ?
N6 C21 C20 C19 -178.1(4) . . . . ?
N6 C21 C16 C15 -3.0(5) . . . . ?
N6 C21 C16 C17 176.8(4) . . . . ?
N6 C13 C14 C15 -2.9(6) . . . . ?
C42 C37 C36 C35 1.1(4) . . . . ?
C42 C37 C38 C39 -1.8(4) . . . . ?
C42 C41 C40 C39 -1.0(5) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C26 C27 C28 C29 1.5(5) . . . . ?
C37 C36 C35 C34 -0.8(4) . . . . ?
C37 C38 C39 C40 2.1(5) . . . . ?
C8 C9 C4 C3 178.3(4) . . . . ?
C8 C9 C4 C5 -1.1(4) . . . . ?
C8 C7 C6 C5 -0.3(5) . . . . ?
C15 C16 C21 C20 176.5(5) . . . . ?
C15 C16 C17 C18 -178.4(6) . . . . ?
C15 C14 C13 C12 176.0(5) . . . . ?
C10 C1 C2 C3 179.6(4) . . . . ?
C41 C40 C39 C38 -0.7(5) . . . . ?
C21 C20 C19 C18 0.7(5) . . . . ?
C21 C16 C17 C18 1.8(6) . . . . ?
C9 C4 C3 C2 1.7(5) . . . . ?
C9 C4 C5 C6 1.0(5) . . . . ?
C7 C6 C5 C4 -0.3(6) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C5 -178.8(4) . . . . ?
C20 C19 C18 C17 -2.6(6) . . . . ?
C16 C17 C18 C19 1.3(7) . . . . ?
O3 C48 N16 C47 1.9(7) . . . . ?
O3 C48 N16 C46 176.0(5) . . . . ?
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C50 0.0100
C51 0.0100
O4 0.0200
