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#$Date: 2024-11-04 22:28:55 +0200 (Mon, 04 Nov 2024) $
#$Revision: 295760 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717384.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_7717384
loop_
_publ_author_name
'Obey, Tom J. N.'
'Nichol, Gary S.'
'Love, Jason B.'
_publ_section_title
;
 Controlled and sequential single-electron reduction of the uranyl
 dication.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16229
_journal_page_last               16240
_journal_paper_doi               10.1039/d4dt02367f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C87 H109 N15 O4 U2 Zn2'
_chemical_formula_sum            'C87 H109 N15 O4 U2 Zn2'
_chemical_formula_weight         2035.69
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-12-11 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.975(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3634(6)
_cell_length_b                   18.9972(7)
_cell_length_c                   15.4266(6)
_cell_measurement_reflns_used    9385
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      32.499
_cell_measurement_theta_min      2.586
_cell_volume                     4132.4(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            196713
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.620
_diffrn_reflns_theta_min         2.144
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.540
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0886 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.7390.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       slab
_exptl_crystal_F_000             2024
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Pyridene, hexane'
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.927
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         15026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0230
_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)+(0.0173P)²+6.4586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12811
_reflns_number_total             15026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02367f2.cif
_cod_data_source_block           mo_jl23016_0m
_cod_database_code               7717384
_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   0.815
_shelx_estimated_absorpt_t_min   0.427
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N2(0.5) C7(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C8(0.5) H8(0.5)
 C9(0.5) H9(0.5) N52(0.5) C53(0.5) H53(0.5) C54(0.5) H54(0.5) C55(0.5) H55(0.5)
 CXF(0.5) HXF(0.5) C24(0.5) H24(0.5) C14(0.5) H14A(0.5) H14B(0.5) C13(0.5)
 H13A(0.5) H13B(0.5) C11(0.5) H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5)
 C10(0.5) H10A(0.5) H10B(0.5) C19(0.5) H19(0.5) N3(0.5) C23(0.5) H23A(0.5)
 H23B(0.5) C52(0.5) H52A(0.5) H52B(0.5) C20(0.5) H20A(0.5) H20B(0.5) C21(0.5)
 H21A(0.5) H21B(0.5) C18(0.5) H18(0.5) C22(0.5) H22A(0.5) H22B(0.5) C17(0.5)
 C16(0.5) H16(0.5) C15(0.5) H15(0.5)
3.a Ternary CH refined with riding coordinates:
 C41(H41), C30(H30), C24(H24), C19(H19)
3.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C35(H35A,H35B), C31(H31A,H31B), C2(H2A,H2B), C34(H34A,H34B),
 C42(H42A,H42B), C45(H45A,H45B), C32(H32A,H32B), C43(H43A,H43B), C44(H44A,H44B),
  C33(H33A,H33B), C14(H14A,H14B), C13(H13A,H13B), C11(H11A,H11B), C12(H12A,
 H12B), C10(H10A,H10B), C23(H23A,H23B), C52(H52A,H52B), C20(H20A,H20B),
 C21(H21A,H21B), C22(H22A,H22B)
3.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C26(H26), C40(H40), C27(H27), C37(H37), C38(H38), C51(H51),
 C47(H47), C5(H5), C50(H50), C6(H6), C49(H49), C48(H48), C8(H8), C9(H9),
 C53(H53), C54(H54), C55(H55), CXF(HXF), C18(H18), C16(H16), C15(H15)
3.d Fitted hexagon refined as free rotating group:
 C9(N52,C53,C54,C55,CXF)
3.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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
U1 U 0.41571(2) 0.54788(2) 0.54298(2) 0.01218(2) Uani 1 1 d . . . . .
Zn1 Zn 0.25595(2) 0.62756(2) 0.64781(2) 0.02972(6) Uani 1 1 d . . . . .
N5 N 0.55053(12) 0.57117(9) 0.67380(11) 0.0165(3) Uani 1 1 d . . . . .
N4 N 0.43659(12) 0.67415(8) 0.57307(11) 0.0163(3) Uani 1 1 d . . . . .
N6 N 0.28770(11) 0.61203(8) 0.44759(10) 0.0155(3) Uani 1 1 d . . . . .
N7 N 0.29243(12) 0.46394(8) 0.45706(11) 0.0158(3) Uani 1 1 d . . . . .
C25 C 0.40327(14) 0.73548(10) 0.53388(13) 0.0184(4) Uani 1 1 d . . . . .
C41 C 0.29323(14) 0.38679(10) 0.46835(13) 0.0175(3) Uani 1 1 d . . . . .
H41 H 0.353983 0.369378 0.453464 0.021 Uiso 1 1 calc R U . . .
N8 N 0.35458(14) 0.67074(11) 0.75554(14) 0.0277(4) Uani 1 1 d . . . . .
N1 N 0.21127(13) 0.71653(10) 0.58653(12) 0.0230(4) Uani 1 1 d . . . . .
C29 C 0.57105(14) 0.63693(11) 0.68589(13) 0.0179(3) Uani 1 1 d . . . . .
H29 H 0.622888 0.650041 0.730949 0.021 Uiso 1 1 calc R U . . .
C30 C 0.60571(14) 0.51610(10) 0.72867(13) 0.0175(3) Uani 1 1 d . . . . .
H30 H 0.634737 0.485851 0.687876 0.021 Uiso 1 1 calc R U . . .
C28 C 0.51818(14) 0.69055(10) 0.63360(13) 0.0169(3) Uani 1 1 d . . . . .
C36 C 0.26510(14) 0.67939(10) 0.42339(12) 0.0175(3) Uani 1 1 d . . . . .
C26 C 0.46399(16) 0.79128(11) 0.56943(14) 0.0216(4) Uani 1 1 d . . . . .
H26 H 0.456657 0.839484 0.553181 0.026 Uiso 1 1 calc R U . . .
C40 C 0.22537(13) 0.49509(10) 0.40294(12) 0.0168(3) Uani 1 1 d . . . . .
H40 H 0.176800 0.467497 0.368504 0.020 Uiso 1 1 calc R U . . .
C3 C 0.30822(14) 0.74426(10) 0.47346(13) 0.0181(4) Uani 1 1 d . . . . .
C46 C 0.29588(16) 0.36853(12) 0.56502(14) 0.0241(4) Uani 1 1 d . . . . .
H46A H 0.349718 0.393107 0.602499 0.029 Uiso 1 1 calc R U . . .
H46B H 0.236605 0.384640 0.582615 0.029 Uiso 1 1 calc R U . . .
C27 C 0.53618(15) 0.76282(11) 0.63234(14) 0.0212(4) Uani 1 1 d . . . . .
H27 H 0.587447 0.787463 0.667428 0.025 Uiso 1 1 calc R U . . .
C39 C 0.22228(14) 0.56975(11) 0.39351(12) 0.0172(3) Uani 1 1 d . . . . .
C37 C 0.18670(16) 0.68076(11) 0.35366(13) 0.0229(4) Uani 1 1 d . . . . .
H37 H 0.157681 0.721492 0.324588 0.027 Uiso 1 1 calc R U . . .
C35 C 0.53961(15) 0.46888(12) 0.76954(15) 0.0243(4) Uani 1 1 d . . . . .
H35A H 0.488499 0.450715 0.722588 0.029 Uiso 1 1 calc R U . . .
H35B H 0.509951 0.496584 0.811390 0.029 Uiso 1 1 calc R U . . .
C31 C 0.68699(15) 0.54275(11) 0.79971(13) 0.0218(4) Uani 1 1 d . . . . .
H31A H 0.661318 0.573203 0.841653 0.026 Uiso 1 1 calc R U . . .
H31B H 0.730908 0.571325 0.771890 0.026 Uiso 1 1 calc R U . . .
C2 C 0.31488(17) 0.80313(11) 0.40566(15) 0.0258(4) Uani 1 1 d . . . . .
H2A H 0.250677 0.812955 0.371292 0.031 Uiso 1 1 calc R U . . .
H2B H 0.338620 0.846684 0.437618 0.031 Uiso 1 1 calc R U . . .
C4 C 0.23889(15) 0.76511(11) 0.53248(13) 0.0206(4) Uani 1 1 d . . . . .
C38 C 0.15934(15) 0.61128(11) 0.33501(13) 0.0215(4) Uani 1 1 d . . . . .
H38 H 0.108025 0.595335 0.291169 0.026 Uiso 1 1 calc R U . . .
N2 N 0.1413(3) 0.6592(2) 0.7210(3) 0.0160(7) Uani 0.5 1 d . . P A 1
C34 C 0.59506(17) 0.40708(13) 0.81825(18) 0.0314(5) Uani 1 1 d . . . . .
H34A H 0.551654 0.377451 0.845392 0.038 Uiso 1 1 calc R U . . .
H34B H 0.621120 0.377692 0.775523 0.038 Uiso 1 1 calc R U . . .
C51 C 0.37486(19) 0.73968(14) 0.75903(17) 0.0329(5) Uani 1 1 d . . . . .
H51 H 0.341704 0.769936 0.714618 0.040 Uiso 1 1 calc R U . . .
C42 C 0.21340(16) 0.34733(11) 0.40889(14) 0.0228(4) Uani 1 1 d . . . . .
H42A H 0.214804 0.358120 0.346371 0.027 Uiso 1 1 calc R U . . .
H42B H 0.151645 0.363342 0.421260 0.027 Uiso 1 1 calc R U . . .
C45 C 0.3067(2) 0.28933(14) 0.57920(19) 0.0405(7) Uani 1 1 d . . . . .
H45A H 0.368458 0.274015 0.566242 0.049 Uiso 1 1 calc R U . . .
H45B H 0.306024 0.278175 0.641770 0.049 Uiso 1 1 calc R U . . .
C32 C 0.74117(16) 0.48108(12) 0.84983(14) 0.0264(4) Uani 1 1 d . . . . .
H32A H 0.772354 0.453553 0.808913 0.032 Uiso 1 1 calc R U . . .
H32B H 0.791237 0.499604 0.897473 0.032 Uiso 1 1 calc R U . . .
C43 C 0.22290(18) 0.26795(12) 0.42371(17) 0.0293(5) Uani 1 1 d . . . . .
H43A H 0.168083 0.243871 0.387002 0.035 Uiso 1 1 calc R U . . .
H43B H 0.281245 0.251110 0.404983 0.035 Uiso 1 1 calc R U . . .
C47 C 0.40215(17) 0.62922(15) 0.8188(2) 0.0373(6) Uani 1 1 d . . . . .
H47 H 0.388677 0.580227 0.816339 0.045 Uiso 1 1 calc R U . . .
C44 C 0.2272(2) 0.24932(13) 0.52014(18) 0.0362(6) Uani 1 1 d . . . . .
H44A H 0.237819 0.198077 0.528520 0.043 Uiso 1 1 calc R U . . .
H44B H 0.165877 0.261046 0.537043 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1499(8) 0.7594(3) 0.6307(7) 0.0168(14) Uani 0.5 1 d . . P A 1
C5 C 0.1999(10) 0.8362(6) 0.5390(9) 0.0193(15) Uani 0.5 1 d . . P A 1
H5 H 0.209127 0.877037 0.506061 0.023 Uiso 0.5 1 calc R U P A 1
C1 C 0.3802(2) 0.78357(15) 0.34240(17) 0.0374(6) Uani 1 1 d . . . . .
H1A H 0.382676 0.822551 0.301297 0.056 Uiso 1 1 calc R U . . .
H1B H 0.355832 0.741345 0.309153 0.056 Uiso 1 1 calc R U . . .
H1C H 0.444009 0.774229 0.376025 0.056 Uiso 1 1 calc R U . . .
C33 C 0.67578(19) 0.43307(14) 0.88968(16) 0.0322(5) Uani 1 1 d . . . . .
H33A H 0.649576 0.459058 0.935243 0.039 Uiso 1 1 calc R U . . .
H33B H 0.712192 0.392359 0.918442 0.039 Uiso 1 1 calc R U . . .
C50 C 0.4430(2) 0.76799(17) 0.82580(19) 0.0426(7) Uani 1 1 d . . . . .
H50 H 0.456403 0.816977 0.826553 0.051 Uiso 1 1 calc R U . . .
C6 C 0.1460(5) 0.8295(3) 0.6051(5) 0.0208(12) Uani 0.5 1 d . . P A 1
H6 H 0.112909 0.866171 0.628252 0.025 Uiso 0.5 1 calc R U P A 1
C49 C 0.4911(2) 0.72491(19) 0.89091(19) 0.0462(8) Uani 1 1 d . . . . .
H49 H 0.537796 0.743498 0.937203 0.055 Uiso 1 1 calc R U . . .
C48 C 0.46988(19) 0.65429(19) 0.8873(2) 0.0454(7) Uani 1 1 d . . . . .
H48 H 0.501482 0.623172 0.931516 0.054 Uiso 1 1 calc R U . . .
C8 C 0.1148(3) 0.7226(3) 0.6987(3) 0.0164(8) Uani 0.5 1 d . . P A 1
H8 H 0.070946 0.745478 0.728234 0.020 Uiso 0.5 1 calc R U P A 1
C9 C 0.05511(19) 0.59791(12) 0.51459(18) 0.0245(8) Uani 0.5 1 d G . P A -1
H9 H 0.058352 0.646950 0.503460 0.029 Uiso 0.5 1 calc R U P A -1
N52 N 0.13022(14) 0.56435(12) 0.56910(16) 0.0163(6) Uani 0.5 1 d G . P A -1
C53 C 0.12548(18) 0.49260(12) 0.58538(17) 0.0219(8) Uani 0.5 1 d G . P A -1
H53 H 0.176815 0.469668 0.622639 0.026 Uiso 0.5 1 calc R U P A -1
C54 C 0.0456(2) 0.45442(11) 0.5472(2) 0.0287(12) Uani 0.5 1 d G . P A -1
H54 H 0.042381 0.405380 0.558293 0.034 Uiso 0.5 1 calc R U P A -1
C55 C -0.0295(2) 0.48798(18) 0.4927(2) 0.0301(10) Uani 0.5 1 d G . P A -1
H55 H -0.084069 0.461876 0.466531 0.036 Uiso 0.5 1 calc R U P A -1
CXF C -0.02475(17) 0.55972(18) 0.4764(2) 0.0295(12) Uani 0.5 1 d G . P A -1
HXF H -0.076085 0.582661 0.439114 0.035 Uiso 0.5 1 calc R U P A -1
C24 C 0.1020(3) 0.6227(2) 0.7893(2) 0.0157(7) Uani 0.5 1 d . . P A 1
H24 H 0.086376 0.658435 0.832009 0.019 Uiso 0.5 1 calc R U P A 1
C14 C 0.0106(3) 0.5833(2) 0.7485(2) 0.0169(7) Uani 0.5 1 d . . P A 1
H14A H -0.036800 0.617314 0.718048 0.020 Uiso 0.5 1 calc R U P A 1
H14B H 0.024533 0.549250 0.704052 0.020 Uiso 0.5 1 calc R U P A 1
C13 C -0.0302(3) 0.5443(2) 0.8191(3) 0.0219(8) Uani 0.5 1 d . . P A 1
H13A H -0.048035 0.578615 0.861345 0.026 Uiso 0.5 1 calc R U P A 1
H13B H -0.088232 0.518694 0.791032 0.026 Uiso 0.5 1 calc R U P A 1
C11 C 0.1343(4) 0.5301(3) 0.9087(3) 0.0302(10) Uani 0.5 1 d . . P A 1
H11A H 0.122457 0.562798 0.955404 0.036 Uiso 0.5 1 calc R U P A 1
H11B H 0.181483 0.494858 0.936468 0.036 Uiso 0.5 1 calc R U P A 1
C12 C 0.0413(4) 0.4924(2) 0.8683(3) 0.0297(10) Uani 0.5 1 d . . P A 1
H12A H 0.054416 0.455321 0.827185 0.036 Uiso 0.5 1 calc R U P A 1
H12B H 0.014525 0.469531 0.915808 0.036 Uiso 0.5 1 calc R U P A 1
C10 C 0.1743(3) 0.5710(3) 0.8395(3) 0.0243(8) Uani 0.5 1 d . . P A 1
H10A H 0.194013 0.537622 0.797162 0.029 Uiso 0.5 1 calc R U P A 1
H10B H 0.231304 0.597283 0.868667 0.029 Uiso 0.5 1 calc R U P A 1
O2 O 0.49402(9) 0.55554(7) 0.45397(9) 0.0151(2) Uani 1 1 d . . . . .
O1 O 0.33497(10) 0.54658(7) 0.62956(9) 0.0157(2) Uani 1 1 d . . . . .
C19 C 0.1009(3) 0.5830(3) 0.7634(3) 0.0290(10) Uani 0.5 1 d . . P A 2
H19 H 0.030359 0.582332 0.744042 0.035 Uiso 0.5 1 calc R U P A 2
N3 N 0.1423(3) 0.6300(3) 0.7041(3) 0.0240(8) Uani 0.5 1 d . . P A 2
C23 C 0.0863(4) 0.5607(3) 0.9210(4) 0.0366(11) Uani 0.5 1 d . . P A 2
H23A H 0.105974 0.578561 0.982045 0.044 Uiso 0.5 1 calc R U P A 2
H23B H 0.016153 0.560386 0.906437 0.044 Uiso 0.5 1 calc R U P A 2
C52 C 0.1251(4) 0.6093(2) 0.8566(3) 0.0280(9) Uani 0.5 1 d . . P A 2
H52A H 0.098462 0.657119 0.859654 0.034 Uiso 0.5 1 calc R U P A 2
H52B H 0.194923 0.612696 0.874702 0.034 Uiso 0.5 1 calc R U P A 2
C20 C 0.1395(5) 0.5077(3) 0.7584(3) 0.0396(13) Uani 0.5 1 d . . P A 2
H20A H 0.120649 0.489724 0.697314 0.048 Uiso 0.5 1 calc R U P A 2
H20B H 0.209691 0.508676 0.773215 0.048 Uiso 0.5 1 calc R U P A 2
C21 C 0.1018(6) 0.4583(3) 0.8220(4) 0.0484(16) Uani 0.5 1 d . . P A 2
H21A H 0.032436 0.452527 0.802756 0.058 Uiso 0.5 1 calc R U P A 2
H21B H 0.131712 0.411429 0.821074 0.058 Uiso 0.5 1 calc R U P A 2
C18 C 0.1043(4) 0.6907(3) 0.6850(4) 0.0275(10) Uani 0.5 1 d . . P A 2
H18 H 0.050466 0.704692 0.708206 0.033 Uiso 0.5 1 calc R U P A 2
C22 C 0.1231(5) 0.4876(3) 0.9151(3) 0.0377(12) Uani 0.5 1 d . . P A 2
H22A H 0.094376 0.456467 0.954211 0.045 Uiso 0.5 1 calc R U P A 2
H22B H 0.192555 0.487603 0.936557 0.045 Uiso 0.5 1 calc R U P A 2
C17 C 0.1441(9) 0.7373(4) 0.6280(9) 0.029(2) Uani 0.5 1 d . . P A 2
C16 C 0.1246(6) 0.8066(4) 0.6004(6) 0.0343(16) Uani 0.5 1 d . . P A 2
H16 H 0.078475 0.837144 0.616639 0.041 Uiso 0.5 1 calc R U P A 2
C15 C 0.1875(13) 0.8215(7) 0.5434(12) 0.035(3) Uani 0.5 1 d . . P A 2
H15 H 0.192585 0.865880 0.516290 0.043 Uiso 0.5 1 calc R U P A 2
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'
U U -9.6767 9.6646 '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
N5 U1 U1 85.06(4) . 3_666 ?
N5 U1 N7 149.66(5) . . ?
N4 U1 U1 120.93(4) . 3_666 ?
N4 U1 N5 68.53(5) . . ?
N4 U1 N7 139.12(5) . . ?
N6 U1 U1 121.83(4) . 3_666 ?
N6 U1 N5 139.24(5) . . ?
N6 U1 N4 71.19(5) . . ?
N6 U1 N7 68.44(5) . . ?
N7 U1 U1 86.56(4) . 3_666 ?
O2 U1 U1 31.86(3) 3_666 3_666 ?
O2 U1 U1 39.76(4) . 3_666 ?
O2 U1 N5 95.26(5) . . ?
O2 U1 N5 78.27(5) 3_666 . ?
O2 U1 N4 140.13(5) 3_666 . ?
O2 U1 N4 89.66(6) . . ?
O2 U1 N6 140.92(5) 3_666 . ?
O2 U1 N6 90.43(5) . . ?
O2 U1 N7 79.28(5) 3_666 . ?
O2 U1 N7 96.75(5) . . ?
O2 U1 O2 71.61(6) . 3_666 ?
O1 U1 U1 144.06(4) . 3_666 ?
O1 U1 N5 85.44(5) . . ?
O1 U1 N4 87.10(6) . . ?
O1 U1 N6 86.61(5) . . ?
O1 U1 N7 84.42(5) . . ?
O1 U1 O2 112.20(5) . 3_666 ?
O1 U1 O2 176.18(5) . . ?
N8 Zn1 N2 86.97(11) . . ?
N8 Zn1 N52 161.11(8) . . ?
N1 Zn1 N8 98.65(8) . . ?
N1 Zn1 N2 79.04(12) . . ?
N1 Zn1 N52 92.45(8) . . ?
N1 Zn1 N3 88.31(15) . . ?
N2 Zn1 N52 80.17(12) . . ?
O1 Zn1 N8 95.55(7) . . ?
O1 Zn1 N1 137.98(7) . . ?
O1 Zn1 N2 141.28(12) . . ?
O1 Zn1 N52 86.15(7) . . ?
O1 Zn1 N3 128.70(15) . . ?
N3 Zn1 N8 97.43(15) . . ?
C29 N5 U1 113.58(13) . . ?
C29 N5 C30 121.35(17) . . ?
C30 N5 U1 124.96(12) . . ?
C25 N4 U1 137.37(13) . . ?
C25 N4 C28 106.74(16) . . ?
C28 N4 U1 113.85(12) . . ?
C36 N6 U1 138.45(13) . . ?
C36 N6 C39 106.36(16) . . ?
C39 N6 U1 114.71(12) . . ?
C41 N7 U1 124.68(12) . . ?
C40 N7 U1 114.01(13) . . ?
C40 N7 C41 121.28(17) . . ?
N4 C25 C26 109.35(18) . . ?
N4 C25 C3 124.83(18) . . ?
C26 C25 C3 125.10(18) . . ?
N7 C41 H41 106.8 . . ?
N7 C41 C46 109.86(16) . . ?
N7 C41 C42 115.46(16) . . ?
C46 C41 H41 106.8 . . ?
C42 C41 H41 106.8 . . ?
C42 C41 C46 110.67(17) . . ?
C51 N8 Zn1 120.95(18) . . ?
C47 N8 Zn1 120.88(18) . . ?
C47 N8 C51 118.0(2) . . ?
C4 N1 Zn1 140.27(15) . . ?
C4 N1 C7 100.4(4) . . ?
C7 N1 Zn1 115.0(4) . . ?
C17 N1 Zn1 103.0(5) . . ?
C17 N1 C4 115.1(4) . . ?
N5 C29 H29 119.1 . . ?
N5 C29 C28 121.89(18) . . ?
C28 C29 H29 119.1 . . ?
N5 C30 H30 106.8 . . ?
N5 C30 C35 110.15(16) . . ?
N5 C30 C31 115.45(16) . . ?
C35 C30 H30 106.8 . . ?
C35 C30 C31 110.42(17) . . ?
C31 C30 H30 106.8 . . ?
N4 C28 C29 120.74(17) . . ?
N4 C28 C27 110.23(17) . . ?
C27 C28 C29 129.03(19) . . ?
N6 C36 C3 124.88(17) . . ?
N6 C36 C37 110.14(18) . . ?
C37 C36 C3 124.35(17) . . ?
C25 C26 H26 126.2 . . ?
C27 C26 C25 107.61(18) . . ?
C27 C26 H26 126.2 . . ?
N7 C40 H40 119.1 . . ?
N7 C40 C39 121.77(18) . . ?
C39 C40 H40 119.1 . . ?
C25 C3 C36 117.19(16) . . ?
C25 C3 C2 109.43(17) . . ?
C25 C3 C4 106.08(16) . . ?
C36 C3 C2 108.29(16) . . ?
C36 C3 C4 105.34(16) . . ?
C4 C3 C2 110.35(16) . . ?
C41 C46 H46A 109.6 . . ?
C41 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C45 C46 C41 110.4(2) . . ?
C45 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C28 C27 H27 127.0 . . ?
C26 C27 C28 106.07(18) . . ?
C26 C27 H27 127.0 . . ?
N6 C39 C40 120.68(17) . . ?
N6 C39 C38 110.06(18) . . ?
C38 C39 C40 129.26(19) . . ?
C36 C37 H37 126.4 . . ?
C38 C37 C36 107.17(18) . . ?
C38 C37 H37 126.4 . . ?
C30 C35 H35A 109.6 . . ?
C30 C35 H35B 109.6 . . ?
C30 C35 C34 110.28(18) . . ?
H35A C35 H35B 108.1 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 C32 110.74(17) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C1 C2 C3 112.46(18) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
N1 C4 C3 119.51(18) . . ?
N1 C4 C5 115.0(5) . . ?
C5 C4 C3 125.4(5) . . ?
C15 C4 N1 103.7(6) . . ?
C15 C4 C3 136.6(6) . . ?
C39 C38 H38 126.9 . . ?
C37 C38 C39 106.26(18) . . ?
C37 C38 H38 126.9 . . ?
C8 N2 Zn1 108.8(3) . . ?
C8 N2 C24 120.1(4) . . ?
C24 N2 Zn1 130.9(3) . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C33 C34 C35 111.1(2) . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
N8 C51 H51 119.1 . . ?
N8 C51 C50 121.7(3) . . ?
C50 C51 H51 119.1 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C41 C42 C43 111.13(18) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C44 C45 C46 111.3(2) . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 C31 111.67(19) . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 C42 111.2(2) . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
N8 C47 H47 118.5 . . ?
N8 C47 C48 123.0(3) . . ?
C48 C47 H47 118.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C43 C44 C45 110.8(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C6 C7 N1 113.5(7) . . ?
C6 C7 C8 132.6(8) . . ?
C8 C7 N1 113.5(5) . . ?
C4 C5 H5 128.2 . . ?
C6 C5 C4 103.7(7) . . ?
C6 C5 H5 128.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C32 C33 C34 110.24(19) . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C51 C50 H50 120.1 . . ?
C49 C50 C51 119.8(3) . . ?
C49 C50 H50 120.1 . . ?
C7 C6 C5 107.3(8) . . ?
C7 C6 H6 126.4 . . ?
C5 C6 H6 126.4 . . ?
C50 C49 H49 120.8 . . ?
C48 C49 C50 118.3(3) . . ?
C48 C49 H49 120.8 . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.1(3) . . ?
C49 C48 H48 120.4 . . ?
N2 C8 C7 121.6(5) . . ?
N2 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
H9 C9 H55 157.8 . 3_566 ?
N52 C9 H9 120.0 . . ?
N52 C9 H55 40.70(17) . 3_566 ?
N52 C9 CXF 120.0 . . ?
CXF C9 H9 120.0 . . ?
CXF C9 H55 80.35(17) . 3_566 ?
Zn1 N52 H55 174.0(3) . 3_566 ?
C9 N52 Zn1 121.22(13) . . ?
C9 N52 H55 60.0(3) . 3_566 ?
C53 N52 Zn1 118.34(13) . . ?
C53 N52 C9 120.0 . . ?
C53 N52 H55 61.6(3) . 3_566 ?
N52 C53 H53 120.0 . . ?
N52 C53 C54 120.0 . . ?
N52 C53 H55 40.48(17) . 3_566 ?
H53 C53 H55 157.7 . 3_566 ?
C54 C53 H53 120.0 . . ?
C54 C53 H55 80.54(17) . 3_566 ?
C53 C54 H54 120.0 . . ?
C53 C54 HXF 89.0(5) . 3_566 ?
H54 C54 HXF 33.7 . 3_566 ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 HXF 148.1(5) . 3_566 ?
C54 C55 H55 120.0 . . ?
C54 C55 CXF 120.0 . . ?
CXF C55 H55 120.0 . . ?
C9 CXF HXF 120.0 . . ?
C55 CXF C9 120.0 . . ?
C55 CXF HXF 120.0 . . ?
N2 C24 H24 108.6 . . ?
N2 C24 C14 110.6(3) . . ?
N2 C24 C10 110.6(3) . . ?
C14 C24 H24 108.6 . . ?
C10 C24 H24 108.6 . . ?
C10 C24 C14 109.8(3) . . ?
C24 C14 H14A 109.4 . . ?
C24 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C13 C14 C24 111.0(3) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C12 C13 C14 110.9(4) . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C10 C11 C12 111.7(4) . . ?
C13 C12 C11 110.7(4) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C24 C10 H10A 109.2 . . ?
C24 C10 H10B 109.2 . . ?
C11 C10 C24 111.9(4) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
U1 O2 U1 108.39(6) . 3_666 ?
U1 O1 Zn1 121.98(7) . . ?
N3 C19 H19 109.1 . . ?
N3 C19 C52 110.1(4) . . ?
N3 C19 C20 109.7(4) . . ?
C52 C19 H19 109.1 . . ?
C52 C19 C20 109.7(4) . . ?
C20 C19 H19 109.1 . . ?
C19 N3 Zn1 135.6(4) . . ?
C18 N3 Zn1 105.5(4) . . ?
C18 N3 C19 118.6(5) . . ?
H23A C23 H23B 108.2 . . ?
C52 C23 H23A 109.6 . . ?
C52 C23 H23B 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C22 C23 C52 110.1(5) . . ?
C19 C52 C23 111.9(4) . . ?
C19 C52 H52A 109.2 . . ?
C19 C52 H52B 109.2 . . ?
C23 C52 H52A 109.2 . . ?
C23 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.2(5) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 C20 110.5(4) . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
N3 C18 H18 120.3 . . ?
N3 C18 C17 119.4(6) . . ?
C17 C18 H18 120.3 . . ?
C23 C22 C21 112.9(5) . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N1 C17 C18 121.7(7) . . ?
N1 C17 C16 104.9(8) . . ?
C16 C17 C18 133.3(10) . . ?
C17 C16 H16 127.3 . . ?
C17 C16 C15 105.4(10) . . ?
C15 C16 H16 127.3 . . ?
C4 C15 C16 110.8(9) . . ?
C4 C15 H15 124.6 . . ?
C16 C15 H15 124.6 . . ?
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
U1 U1 3.48623(15) 3_666 ?
U1 N5 2.5555(16) . ?
U1 N4 2.4510(16) . ?
U1 N6 2.4497(16) . ?
U1 N7 2.5575(16) . ?
U1 O2 1.9390(13) . ?
U1 O2 2.3495(13) 3_666 ?
U1 O1 1.9284(13) . ?
Zn1 N8 2.132(2) . ?
Zn1 N1 1.983(2) . ?
Zn1 N2 2.249(4) . ?
Zn1 N52 2.3114(18) . ?
Zn1 O1 1.9636(13) . ?
Zn1 N3 1.990(4) . ?
N5 C29 1.289(3) . ?
N5 C30 1.478(3) . ?
N4 C25 1.357(2) . ?
N4 C28 1.388(3) . ?
N6 C36 1.355(2) . ?
N6 C39 1.388(2) . ?
N7 C41 1.476(2) . ?
N7 C40 1.292(2) . ?
C25 C26 1.415(3) . ?
C25 C3 1.509(3) . ?
C41 H41 1.0000 . ?
C41 C46 1.525(3) . ?
C41 C42 1.522(3) . ?
N8 C51 1.341(3) . ?
N8 C47 1.336(3) . ?
N1 C4 1.353(3) . ?
N1 C7 1.460(10) . ?
N1 C17 1.316(13) . ?
C29 H29 0.9500 . ?
C29 C28 1.425(3) . ?
C30 H30 1.0000 . ?
C30 C35 1.527(3) . ?
C30 C31 1.527(3) . ?
C28 C27 1.398(3) . ?
C36 C3 1.522(3) . ?
C36 C37 1.402(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.426(3) . ?
C3 C2 1.546(3) . ?
C3 C4 1.524(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.524(3) . ?
C27 H27 0.9500 . ?
C39 C38 1.394(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.533(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.532(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.523(3) . ?
C4 C5 1.474(13) . ?
C4 C15 1.330(18) . ?
C38 H38 0.9500 . ?
N2 C8 1.290(6) . ?
N2 C24 1.462(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.522(4) . ?
C51 H51 0.9500 . ?
C51 C50 1.387(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.527(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.522(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.520(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.519(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C7 C6 1.388(9) . ?
C7 C8 1.430(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C50 H50 0.9500 . ?
C50 C49 1.375(5) . ?
C6 H6 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.374(5) . ?
C48 H48 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 N52 1.3900 . ?
C9 H55 1.225(4) 3_566 ?
C9 CXF 1.3900 . ?
N52 C53 1.3900 . ?
N52 H55 0.923(4) 3_566 ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C53 H55 1.250(4) 3_566 ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C54 HXF 0.835(6) 3_566 ?
C55 H55 0.9500 . ?
C55 CXF 1.3900 . ?
CXF HXF 0.9500 . ?
C24 H24 1.0000 . ?
C24 C14 1.539(5) . ?
C24 C10 1.529(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.524(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.519(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.539(8) . ?
C11 C10 1.519(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C19 H19 1.0000 . ?
C19 N3 1.481(6) . ?
C19 C52 1.500(7) . ?
C19 C20 1.542(8) . ?
N3 C18 1.286(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C52 1.536(7) . ?
C23 C22 1.494(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.530(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.516(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.440(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C17 C16 1.395(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.404(17) . ?
C15 H15 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
U1 N5 C29 C28 3.7(2) . . . . ?
U1 N5 C30 C35 -57.8(2) . . . . ?
U1 N5 C30 C31 176.34(13) . . . . ?
U1 N4 C25 C26 -161.77(15) . . . . ?
U1 N4 C25 C3 27.6(3) . . . . ?
U1 N4 C28 C29 -13.0(2) . . . . ?
U1 N4 C28 C27 166.68(13) . . . . ?
U1 N6 C36 C3 -18.4(3) . . . . ?
U1 N6 C36 C37 170.41(15) . . . . ?
U1 N6 C39 C40 7.4(2) . . . . ?
U1 N6 C39 C38 -173.06(13) . . . . ?
U1 N7 C41 C46 54.9(2) . . . . ?
U1 N7 C41 C42 -179.07(13) . . . . ?
U1 N7 C40 C39 -0.1(2) . . . . ?
Zn1 N8 C51 C50 -176.06(18) . . . . ?
Zn1 N8 C47 C48 176.8(2) . . . . ?
Zn1 N1 C4 C3 24.9(3) . . . . ?
Zn1 N1 C4 C5 -153.1(6) . . . . ?
Zn1 N1 C4 C15 -159.5(8) . . . . ?
Zn1 N1 C7 C6 159.3(6) . . . . ?
Zn1 N1 C7 C8 -13.8(8) . . . . ?
Zn1 N1 C17 C18 -14.5(11) . . . . ?
Zn1 N1 C17 C16 167.7(7) . . . . ?
Zn1 N2 C8 C7 6.0(7) . . . . ?
Zn1 N2 C24 C14 -96.7(4) . . . . ?
Zn1 N2 C24 C10 25.2(5) . . . . ?
Zn1 N52 C53 C54 172.51(18) . . . . ?
Zn1 N3 C18 C17 3.7(8) . . . . ?
N5 C29 C28 N4 6.3(3) . . . . ?
N5 C29 C28 C27 -173.3(2) . . . . ?
N5 C30 C35 C34 173.91(18) . . . . ?
N5 C30 C31 C32 -177.86(17) . . . . ?
N4 C25 C26 C27 -0.2(2) . . . . ?
N4 C25 C3 C36 -26.2(3) . . . . ?
N4 C25 C3 C2 -149.95(19) . . . . ?
N4 C25 C3 C4 91.0(2) . . . . ?
N4 C28 C27 C26 -0.1(2) . . . . ?
N6 C36 C3 C25 21.9(3) . . . . ?
N6 C36 C3 C2 146.20(19) . . . . ?
N6 C36 C3 C4 -95.7(2) . . . . ?
N6 C36 C37 C38 0.7(2) . . . . ?
N6 C39 C38 C37 -0.1(2) . . . . ?
N7 C41 C46 C45 -174.37(18) . . . . ?
N7 C41 C42 C43 178.04(17) . . . . ?
N7 C40 C39 N6 -5.1(3) . . . . ?
N7 C40 C39 C38 175.5(2) . . . . ?
C25 N4 C28 C29 -179.65(18) . . . . ?
C25 N4 C28 C27 0.0(2) . . . . ?
C25 C26 C27 C28 0.2(2) . . . . ?
C25 C3 C2 C1 66.1(2) . . . . ?
C25 C3 C4 N1 -72.2(2) . . . . ?
C25 C3 C4 C5 105.6(7) . . . . ?
C25 C3 C4 C15 114.0(12) . . . . ?
C41 N7 C40 C39 178.01(17) . . . . ?
C41 C46 C45 C44 -57.1(3) . . . . ?
C41 C42 C43 C44 55.6(3) . . . . ?
N8 C51 C50 C49 -0.5(4) . . . . ?
N8 C47 C48 C49 -1.0(4) . . . . ?
N1 C4 C5 C6 1.7(10) . . . . ?
N1 C4 C15 C16 -3.2(14) . . . . ?
N1 C7 C6 C5 3.5(11) . . . . ?
N1 C7 C8 N2 4.2(10) . . . . ?
N1 C17 C16 C15 -1.5(13) . . . . ?
C29 N5 C30 C35 126.2(2) . . . . ?
C29 N5 C30 C31 0.3(3) . . . . ?
C29 C28 C27 C26 179.5(2) . . . . ?
C30 N5 C29 C28 -179.80(17) . . . . ?
C30 C35 C34 C33 58.0(3) . . . . ?
C30 C31 C32 C33 -56.0(2) . . . . ?
C28 N4 C25 C26 0.1(2) . . . . ?
C28 N4 C25 C3 -170.53(18) . . . . ?
C36 N6 C39 C40 -179.01(18) . . . . ?
C36 N6 C39 C38 0.5(2) . . . . ?
C36 C3 C2 C1 -62.7(2) . . . . ?
C36 C3 C4 N1 52.7(2) . . . . ?
C36 C3 C4 C5 -129.5(7) . . . . ?
C36 C3 C4 C15 -121.1(12) . . . . ?
C36 C37 C38 C39 -0.4(2) . . . . ?
C26 C25 C3 C36 164.58(19) . . . . ?
C26 C25 C3 C2 40.8(3) . . . . ?
C26 C25 C3 C4 -78.2(2) . . . . ?
C40 N7 C41 C46 -122.9(2) . . . . ?
C40 N7 C41 C42 3.1(3) . . . . ?
C40 C39 C38 C37 179.4(2) . . . . ?
C3 C25 C26 C27 170.43(18) . . . . ?
C3 C36 C37 C38 -170.51(19) . . . . ?
C3 C4 C5 C6 -176.1(5) . . . . ?
C3 C4 C15 C16 171.2(5) . . . . ?
C46 C41 C42 C43 -56.4(2) . . . . ?
C46 C45 C44 C43 56.3(3) . . . . ?
C39 N6 C36 C3 170.43(18) . . . . ?
C39 N6 C36 C37 -0.8(2) . . . . ?
C37 C36 C3 C25 -168.14(19) . . . . ?
C37 C36 C3 C2 -43.8(3) . . . . ?
C37 C36 C3 C4 74.2(2) . . . . ?
C35 C30 C31 C32 56.4(2) . . . . ?
C35 C34 C33 C32 -56.8(3) . . . . ?
C31 C30 C35 C34 -57.4(2) . . . . ?
C31 C32 C33 C34 55.9(3) . . . . ?
C2 C3 C4 N1 169.37(19) . . . . ?
C2 C3 C4 C5 -12.9(7) . . . . ?
C2 C3 C4 C15 -4.4(12) . . . . ?
C4 N1 C7 C6 -2.3(8) . . . . ?
C4 N1 C7 C8 -175.3(6) . . . . ?
C4 N1 C17 C18 177.3(8) . . . . ?
C4 N1 C17 C16 -0.5(11) . . . . ?
C4 C3 C2 C1 -177.6(2) . . . . ?
C4 C5 C6 C7 -3.0(11) . . . . ?
N2 C24 C14 C13 179.3(4) . . . . ?
N2 C24 C10 C11 -177.8(4) . . . . ?
C51 N8 C47 C48 0.7(4) . . . . ?
C51 C50 C49 C48 0.2(4) . . . . ?
C42 C41 C46 C45 57.0(2) . . . . ?
C42 C43 C44 C45 -55.2(3) . . . . ?
C47 N8 C51 C50 0.0(3) . . . . ?
C7 N1 C4 C3 178.2(5) . . . . ?
C7 N1 C4 C5 0.2(8) . . . . ?
C50 C49 C48 C47 0.5(4) . . . . ?
C6 C7 C8 N2 -167.2(9) . . . . ?
C8 N2 C24 C14 88.9(5) . . . . ?
C8 N2 C24 C10 -149.2(4) . . . . ?
C8 C7 C6 C5 174.8(11) . . . . ?
C9 N52 C53 C54 0.0 . . . . ?
N52 C9 CXF C55 0.0 . . . . ?
N52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 CXF 0.0 . . . . ?
C54 C55 CXF C9 0.0 . . . . ?
CXF C9 N52 Zn1 -172.29(18) . . . . ?
CXF C9 N52 C53 0.0 . . . . ?
C24 N2 C8 C7 -178.4(6) . . . . ?
C24 C14 C13 C12 -58.1(5) . . . . ?
C14 C24 C10 C11 -55.4(5) . . . . ?
C14 C13 C12 C11 56.2(5) . . . . ?
C12 C11 C10 C24 54.8(6) . . . . ?
C10 C24 C14 C13 56.9(4) . . . . ?
C10 C11 C12 C13 -54.6(6) . . . . ?
C19 N3 C18 C17 179.5(7) . . . . ?
C19 C20 C21 C22 -54.6(7) . . . . ?
N3 C19 C52 C23 -178.1(4) . . . . ?
N3 C19 C20 C21 177.4(5) . . . . ?
N3 C18 C17 N1 8.2(14) . . . . ?
N3 C18 C17 C16 -174.7(11) . . . . ?
C52 C19 N3 Zn1 100.6(6) . . . . ?
C52 C19 N3 C18 -73.6(6) . . . . ?
C52 C19 C20 C21 56.3(6) . . . . ?
C52 C23 C22 C21 -55.3(7) . . . . ?
C20 C19 N3 Zn1 -20.2(7) . . . . ?
C20 C19 N3 C18 165.6(5) . . . . ?
C20 C19 C52 C23 -57.3(6) . . . . ?
C20 C21 C22 C23 55.0(8) . . . . ?
C18 C17 C16 C15 -178.9(14) . . . . ?
C22 C23 C52 C19 56.9(6) . . . . ?
C17 N1 C4 C3 -173.3(6) . . . . ?
C17 N1 C4 C15 2.3(10) . . . . ?
C17 C16 C15 C4 3.0(16) . . . . ?
