#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:33:03 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300774 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/81/7718142.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_7718142
loop_
_publ_author_name
'Peng, Yi-Mei'
'Guan, Yu-Ming'
'Bai, Qixia'
'Chen, Gang'
'Lin, Wei-Quan'
'Pang, Jing-Xian'
'Xu, Wen-Bo'
'Wang, Pingshan'
'Xie, Ting-Zheng'
_publ_section_title
;
 Anti AIE single molecule fluorescent switches for detection of
 heavy metal ions.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8773
_journal_page_last               8777
_journal_paper_doi               10.1039/d5dt00041f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C148 H106 N6 O2 Zn, 2(F6 P), 3(C2 H3 N)'
_chemical_formula_sum            'C154 H115 F12 N9 O2 P2 Zn'
_chemical_formula_weight         2478.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-01-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-03 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.105(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   56.299(3)
_cell_length_b                   9.2556(5)
_cell_length_c                   25.7870(14)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      52.83
_cell_measurement_theta_min      3.14
_cell_volume                     12771.8(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_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           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            105310
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.165
_diffrn_reflns_theta_min         2.874
_diffrn_source_current           3.0
_diffrn_source_power             0.20958
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6091
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0860 after correction.
The Ratio of minimum to maximum transmission is 0.8113.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       block
_exptl_crystal_F_000             5144
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         12203
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1071P)²+41.3616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8511
_reflns_number_total             12203
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00041f2.cif
_cod_data_source_block           zn
_cod_depositor_comments          'Adding full bibliography for 7718142.cif.'
_cod_original_cell_volume        12771.9(12)
_cod_database_code               7718142
_shelx_shelxl_version_number     2019/3
_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   0.945
_shelx_estimated_absorpt_t_min   0.912
_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. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C29) = Uanis(C30) = Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34)
3. Others
 Fixed Sof: H20A(0.5) H20(0.5) C21(0.5) H21(0.5) C22(0.5) H22(0.5) C23(0.5)
 H23(0.5) C24(0.5) H24(0.5) C27(0.5) H27(0.5) C26(0.5) H26(0.5) C28(0.5)
 H28(0.5) C25(0.5) H25(0.5) C9(0.5) C80(0.5) H80A(0.5) H80B(0.5) H80C(0.5)
 N14(0.5) C81(0.5) C10(0.5) C17(0.5) C18(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C39(H39), C47(H47), C50(H50), C3(H3), C53(H53), C56(H56), C6(H6), C57(H57),
 C38(H38), C43(H43), C36(H36), C20(H20A), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C37(H37), C42(H42), C46(H46), C54(H54), C45(H45), C67(H67),
  C78(H78), C73(H73), C68(H68), C79(H79), C75(H75), C71(H71), C76(H76),
 C60(H60), C77(H77), C64(H64), C70(H70), C69(H69), C61(H61), C74(H74), C62(H62),
  C12(H12), C16(H16), C15(H15), C63(H63), C13(H13), C14(H14), C28(H28),
 C25(H25), C32(H32), C30(H30), C31(H31), C33(H33), C34(H34), C7(H7), C35(H35)
4.b Fitted hexagon refined as free rotating group:
 C19(C20,C21,C22,C23,C24)
4.c Idealised Me refined as rotating group:
 C01Q(H01A,H01B,H01C), C82(H82A,H82B,H82C), C80(H80A,H80B,H80C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.500000 0.61915(8) 0.250000 0.0352(2) Uani 1 2 d S T P . .
P002 P 0.58442(2) 0.67639(13) 0.52771(5) 0.0485(3) Uani 1 1 d . . . . .
F003 F 0.57079(5) 0.6085(3) 0.56841(11) 0.0639(7) Uani 1 1 d . . . . .
F004 F 0.59849(5) 0.5277(3) 0.52786(11) 0.0640(7) Uani 1 1 d . . . . .
F005 F 0.59752(5) 0.7460(3) 0.48723(11) 0.0639(7) Uani 1 1 d . . . . .
F006 F 0.56194(5) 0.6205(3) 0.47681(11) 0.0683(8) Uani 1 1 d . . . . .
F007 F 0.60633(5) 0.7319(4) 0.57828(11) 0.0755(9) Uani 1 1 d . . . . .
N008 N 0.49911(5) 0.6309(3) 0.32997(11) 0.0325(6) Uani 1 1 d . . . . .
O009 O 0.48118(6) 0.8010(3) 0.63673(11) 0.0551(8) Uani 1 1 d . . . . .
N00A N 0.52961(6) 0.7751(3) 0.29015(12) 0.0372(7) Uani 1 1 d . . . . .
N00B N 0.47154(6) 0.4652(3) 0.25405(12) 0.0390(7) Uani 1 1 d . . . . .
F00C F 0.56933(6) 0.8245(3) 0.52581(16) 0.0908(10) Uani 1 1 d . . . . .
C48 C 0.48156(7) 0.5587(4) 0.34502(14) 0.0344(8) Uani 1 1 d . . . . .
C1 C 0.51462(7) 0.7219(4) 0.36530(14) 0.0344(8) Uani 1 1 d . . . . .
C40 C 0.49476(7) 0.6714(4) 0.43387(14) 0.0363(8) Uani 1 1 d . . . . .
C2 C 0.53318(7) 0.7929(4) 0.34383(14) 0.0356(8) Uani 1 1 d . . . . .
C39 C 0.51265(7) 0.7459(4) 0.41652(15) 0.0366(8) Uani 1 1 d . . . . .
H39 H 0.523462 0.813245 0.440255 0.044 Uiso 1 1 calc R U . . .
C41 C 0.49229(7) 0.6995(4) 0.48832(14) 0.0383(9) Uani 1 1 d . . . . .
C49 C 0.46525(7) 0.4660(4) 0.30077(14) 0.0343(8) Uani 1 1 d . . . . .
C47 C 0.47922(7) 0.5741(4) 0.39668(14) 0.0367(8) Uani 1 1 d . . . . .
H47 H 0.467144 0.519077 0.406905 0.044 Uiso 1 1 calc R U . . .
C51 C 0.43002(7) 0.3086(4) 0.26140(15) 0.0384(8) Uani 1 1 d . . . . .
C52 C 0.40772(7) 0.2288(4) 0.26387(15) 0.0363(8) Uani 1 1 d . . . . .
C50 C 0.44485(7) 0.3894(4) 0.30535(15) 0.0362(8) Uani 1 1 d . . . . .
H50 H 0.440911 0.391883 0.338595 0.043 Uiso 1 1 calc R U . . .
C3 C 0.55348(7) 0.8690(4) 0.37689(15) 0.0376(8) Uani 1 1 d . . . . .
H3 H 0.555417 0.881278 0.414557 0.045 Uiso 1 1 calc R U . . .
C44 C 0.48636(8) 0.7693(5) 0.58921(15) 0.0450(10) Uani 1 1 d . . . . .
C53 C 0.40557(7) 0.1799(4) 0.31308(15) 0.0393(9) Uani 1 1 d . . . . .
H53 H 0.418440 0.200627 0.346065 0.047 Uiso 1 1 calc R U . . .
C56 C 0.36711(7) 0.1255(5) 0.21838(15) 0.0446(10) Uani 1 1 d . . . . .
H56 H 0.353788 0.109796 0.185662 0.054 Uiso 1 1 calc R U . . .
C59 C 0.35177(7) -0.1736(4) 0.29453(16) 0.0413(9) Uani 1 1 d . . . . .
C5 C 0.59384(7) 1.0002(4) 0.39040(15) 0.0395(9) Uani 1 1 d . . . . .
C6 C 0.61715(8) 0.9617(5) 0.38626(16) 0.0455(9) Uani 1 1 d . . . . .
H6 H 0.618308 0.891757 0.360174 0.055 Uiso 1 1 calc R U . . .
C57 C 0.38804(7) 0.2024(4) 0.21635(15) 0.0414(9) Uani 1 1 d . . . . .
H57 H 0.388927 0.237076 0.182340 0.050 Uiso 1 1 calc R U . . .
C38 C 0.54595(8) 0.8346(4) 0.26820(16) 0.0442(9) Uani 1 1 d . . . . .
H38 H 0.543086 0.825064 0.230065 0.053 Uiso 1 1 calc R U . . .
C43 C 0.46907(8) 0.6806(5) 0.55305(16) 0.0475(10) Uani 1 1 d . . . . .
H43 H 0.455169 0.643855 0.562378 0.057 Uiso 1 1 calc R U . . .
C36 C 0.59253(8) 1.1036(5) 0.42849(16) 0.0460(10) Uani 1 1 d . . . . .
H36 H 0.576825 1.128349 0.432538 0.055 Uiso 1 1 calc R U . . .
C19 C 0.65754(6) 1.3888(4) 0.45373(11) 0.0448(9) Uani 1 1 d G . . . .
C20 C 0.65972(7) 1.3776(4) 0.40165(13) 0.0516(10) Uani 1 1 d G . . C .
H20A H 0.670696 1.308188 0.394342 0.062 Uiso 0.5 1 calc R U P A 2
H20 H 0.662787 1.290599 0.385261 0.062 Uiso 0.5 1 calc R U P B 1
C21 C 0.64585(10) 1.4681(6) 0.36026(13) 0.068(3) Uani 0.5 1 d G . P C 2
H21 H 0.647346 1.460498 0.324667 0.082 Uiso 0.5 1 calc R U P C 2
C22 C 0.62980(13) 1.5697(7) 0.3710(2) 0.073(3) Uani 0.5 1 d G . P C 2
H22 H 0.620321 1.631537 0.342669 0.088 Uiso 0.5 1 calc R U P C 2
C23 C 0.62762(13) 1.5808(7) 0.4230(3) 0.095(4) Uani 0.5 1 d G . P C 2
H23 H 0.616646 1.650269 0.430347 0.114 Uiso 0.5 1 calc R U P C 2
C24 C 0.64149(11) 1.4904(6) 0.46443(18) 0.069(3) Uani 0.5 1 d G . P C 2
H24 H 0.639995 1.497961 0.500023 0.082 Uiso 0.5 1 calc R U P C 2
C37 C 0.56679(8) 0.9091(5) 0.29894(16) 0.0485(10) Uani 1 1 d . . . . .
H37 H 0.578218 0.947857 0.282177 0.058 Uiso 1 1 calc R U . . .
C55 C 0.36528(7) 0.0712(5) 0.26730(16) 0.0470(10) Uani 1 1 d . . . . .
C42 C 0.47216(7) 0.6459(5) 0.50337(15) 0.0416(9) Uani 1 1 d . . . . .
H42 H 0.460353 0.584352 0.478958 0.050 Uiso 1 1 calc R U . . .
C4 C 0.57099(7) 0.9274(4) 0.35497(15) 0.0400(9) Uani 1 1 d . . . . .
C66 C 0.31417(7) 0.1725(5) 0.23153(17) 0.0448(9) Uani 1 1 d . . . . .
C72 C 0.29903(8) -0.0720(5) 0.25577(17) 0.0455(9) Uani 1 1 d . . . . .
C46 C 0.50989(8) 0.7834(5) 0.52673(16) 0.0474(10) Uani 1 1 d . . . . .
H46 H 0.524221 0.817095 0.518386 0.057 Uiso 1 1 calc R U . . .
C54 C 0.38480(7) 0.1009(5) 0.31470(16) 0.0477(10) Uani 1 1 d . . . . .
H54 H 0.383910 0.066529 0.348757 0.057 Uiso 1 1 calc R U . . .
C45 C 0.50699(8) 0.8186(5) 0.57669(16) 0.0488(10) Uani 1 1 d . . . . .
H45 H 0.519138 0.876279 0.602052 0.059 Uiso 1 1 calc R U . . .
C67 C 0.29747(8) 0.1830(5) 0.17944(18) 0.0490(10) Uani 1 1 d . . . . .
H67 H 0.291492 0.097603 0.159131 0.059 Uiso 1 1 calc R U . . .
C78 C 0.43745(9) 0.3052(5) 0.21470(17) 0.0515(11) Uani 1 1 d . . . . .
H78 H 0.428496 0.248167 0.184290 0.062 Uiso 1 1 calc R U . . .
C73 C 0.28946(8) -0.1793(5) 0.21786(19) 0.0537(11) Uani 1 1 d . . . . .
H73 H 0.298014 -0.207032 0.192962 0.064 Uiso 1 1 calc R U . . .
C68 C 0.28933(8) 0.3170(6) 0.1565(2) 0.0579(12) Uani 1 1 d . . . . .
H68 H 0.277883 0.323266 0.120645 0.070 Uiso 1 1 calc R U . . .
C58 C 0.34381(8) -0.0261(5) 0.27130(16) 0.0503(10) Uani 1 1 d . . . . .
C79 C 0.45793(9) 0.3853(5) 0.21266(17) 0.0520(11) Uani 1 1 d . . . . .
H79 H 0.462459 0.382982 0.180120 0.062 Uiso 1 1 calc R U . . .
C75 C 0.25493(8) -0.2094(6) 0.2531(2) 0.0598(12) Uani 1 1 d . . . . .
H75 H 0.239589 -0.254710 0.251603 0.072 Uiso 1 1 calc R U . . .
C71 C 0.32245(8) 0.2984(5) 0.2606(2) 0.0530(11) Uani 1 1 d . . . . .
H71 H 0.333914 0.293283 0.296493 0.064 Uiso 1 1 calc R U . . .
C76 C 0.26506(9) -0.1068(5) 0.2917(2) 0.0596(12) Uani 1 1 d . . . . .
H76 H 0.257032 -0.082995 0.317975 0.072 Uiso 1 1 calc R U . . .
C60 C 0.36719(8) -0.2552(5) 0.2731(2) 0.0574(12) Uani 1 1 d . . . . .
H60 H 0.371569 -0.221010 0.242571 0.069 Uiso 1 1 calc R U . . .
C65 C 0.32078(8) 0.0206(5) 0.25430(17) 0.0497(10) Uani 1 1 d . . . . .
C77 C 0.28687(9) -0.0377(5) 0.29271(19) 0.0555(11) Uani 1 1 d . . . . .
H77 H 0.293581 0.034743 0.319348 0.067 Uiso 1 1 calc R U . . .
C01Q C 0.49889(9) 0.8882(5) 0.67567(17) 0.0562(12) Uani 1 1 d . . . . .
H01A H 0.502165 0.976250 0.657889 0.084 Uiso 1 1 calc R U . . .
H01B H 0.514489 0.834141 0.690657 0.084 Uiso 1 1 calc R U . . .
H01C H 0.492190 0.914289 0.705235 0.084 Uiso 1 1 calc R U . . .
C64 C 0.34642(9) -0.2279(5) 0.33949(18) 0.0572(12) Uani 1 1 d . . . . .
H64 H 0.336384 -0.171346 0.355313 0.069 Uiso 1 1 calc R U . . .
C01S C 0.56445(10) 0.1329(6) 0.6154(2) 0.0682(15) Uani 1 1 d . . . . .
C70 C 0.31406(10) 0.4320(5) 0.2377(2) 0.0664(14) Uani 1 1 d . . . . .
H70 H 0.319581 0.517742 0.258160 0.080 Uiso 1 1 calc R U . . .
C69 C 0.29796(9) 0.4407(6) 0.1860(2) 0.0647(13) Uani 1 1 d . . . . .
H69 H 0.292655 0.532617 0.170171 0.078 Uiso 1 1 calc R U . . .
C11 C 0.67938(11) 1.0387(6) 0.5434(2) 0.0651(13) Uani 1 1 d . . . . .
C61 C 0.37640(10) -0.3909(6) 0.2974(3) 0.0733(16) Uani 1 1 d . . . . .
H61 H 0.387078 -0.447516 0.283396 0.088 Uiso 1 1 calc R U . . .
C74 C 0.26714(8) -0.2465(6) 0.2165(2) 0.0636(13) Uani 1 1 d . . . . .
H74 H 0.260288 -0.318810 0.189868 0.076 Uiso 1 1 calc R U . . .
C62 C 0.36957(10) -0.4392(7) 0.3418(2) 0.0740(15) Uani 1 1 d . . . . .
H62 H 0.375409 -0.530236 0.357747 0.089 Uiso 1 1 calc R U . . .
C12 C 0.66147(10) 0.9594(7) 0.5583(2) 0.0737(16) Uani 1 1 d . . . . .
H12 H 0.645067 0.998006 0.549693 0.088 Uiso 1 1 calc R U . . .
C16 C 0.70308(11) 0.9815(8) 0.5561(2) 0.0855(19) Uani 1 1 d . . . . .
H16 H 0.716103 1.032292 0.547737 0.103 Uiso 1 1 calc R U . . .
C15 C 0.70755(12) 0.8410(8) 0.5825(2) 0.087(2) Uani 1 1 d . U . . .
H15 H 0.723571 0.797083 0.591364 0.105 Uiso 1 1 calc R U . . .
C63 C 0.35480(12) -0.3586(6) 0.3624(2) 0.0752(16) Uani 1 1 d . . . . .
H63 H 0.350217 -0.392484 0.392706 0.090 Uiso 1 1 calc R U . . .
C13 C 0.66610(14) 0.8306(7) 0.5841(3) 0.0869(18) Uani 1 1 d . . . . .
H13 H 0.653453 0.782158 0.594672 0.104 Uiso 1 1 calc R U . . .
C14 C 0.68855(17) 0.7737(8) 0.5944(3) 0.093(2) Uani 1 1 d . . . . .
H14 H 0.691530 0.680964 0.610971 0.111 Uiso 1 1 calc R U . . .
C29 C 0.69966(14) 1.3051(9) 0.5409(3) 0.1111(10) Uani 1 1 d . U . . .
C82 C 0.58189(10) 0.1671(8) 0.5851(2) 0.0840(18) Uani 1 1 d . . . . .
H82A H 0.581190 0.090908 0.558298 0.126 Uiso 1 1 calc R U . . .
H82B H 0.598890 0.173662 0.610556 0.126 Uiso 1 1 calc R U . . .
H82C H 0.577234 0.259720 0.566235 0.126 Uiso 1 1 calc R U . . .
N2 N 0.55068(9) 0.1046(5) 0.63925(18) 0.0736(13) Uani 1 1 d . . . . .
C27 C 0.6566(2) 1.6441(12) 0.4566(4) 0.057(3) Uani 0.5 1 d . . P C 1
H27 H 0.654(3) 1.688(14) 0.465(5) 0.069 Uiso 0.5 1 d . U P D 1
C26 C 0.65514(16) 1.6511(11) 0.4026(3) 0.048(2) Uani 0.5 1 d . . P C 1
H26 H 0.6577(17) 1.733(11) 0.385(4) 0.057 Uiso 0.5 1 d . U P E 1
C28 C 0.65884(15) 1.5150(10) 0.4839(3) 0.045(2) Uani 0.5 1 d . . P C 1
H28 H 0.661171 1.511930 0.521981 0.054 Uiso 0.5 1 calc R U P C 1
C25 C 0.65655(14) 1.5221(11) 0.3755(4) 0.044(2) Uani 0.5 1 d . . P C 1
H25 H 0.655402 1.527348 0.338037 0.052 Uiso 0.5 1 calc R U P C 1
C32 C 0.74060(14) 1.4675(9) 0.5893(3) 0.1111(10) Uani 1 1 d . U . . .
H32 H 0.754358 1.529230 0.605819 0.133 Uiso 1 1 calc R U . . .
C30 C 0.70672(14) 1.3446(9) 0.5948(3) 0.1111(10) Uani 1 1 d . . . . .
H30 H 0.696871 1.314581 0.616842 0.133 Uiso 1 1 calc R U . . .
C31 C 0.72824(14) 1.4287(9) 0.6183(3) 0.1111(10) Uani 1 1 d . U . . .
H31 H 0.733030 1.454649 0.655772 0.133 Uiso 1 1 calc R U . . .
C33 C 0.73705(14) 1.4337(9) 0.5383(3) 0.1111(10) Uani 1 1 d . U . . .
H33 H 0.748559 1.461472 0.519922 0.133 Uiso 1 1 calc R U . . .
C34 C 0.71523(14) 1.3538(9) 0.5118(3) 0.1111(10) Uani 1 1 d . U . . .
H34 H 0.711167 1.333149 0.473979 0.133 Uiso 1 1 calc R U . . .
C9 C 0.6596(2) 1.2411(15) 0.4813(4) 0.037(2) Uani 0.5 1 d . . P C 1
C80 C 0.59303(18) 1.5352(12) 0.3872(4) 0.059(2) Uani 0.5 1 d . . P F 1
H80A H 0.575813 1.520821 0.387417 0.089 Uiso 0.5 1 calc R U P F 1
H80B H 0.601203 1.607905 0.414566 0.089 Uiso 0.5 1 calc R U P F 1
H80C H 0.602193 1.443805 0.395795 0.089 Uiso 0.5 1 calc R U P F 1
N14 N 0.59217(17) 1.6210(10) 0.2912(4) 0.069(2) Uani 0.5 1 d . . P F 1
C81 C 0.59284(17) 1.5841(11) 0.3339(4) 0.057(2) Uani 0.5 1 d . . P F 1
C10 C 0.68023(15) 1.1888(11) 0.5231(3) 0.0401(17) Uani 0.5 1 d . . P C 1
C17 C 0.6617(2) 1.1542(16) 0.4991(5) 0.061(3) Uani 0.5 1 d . . P C 2
C18 C 0.6706(3) 1.2814(15) 0.4968(6) 0.057(3) Uani 0.5 1 d . . P C 2
C8 C 0.63734(8) 1.1309(6) 0.45696(17) 0.0603(13) Uani 1 1 d . . . . .
C7 C 0.63844(8) 1.0251(5) 0.42001(16) 0.0495(10) Uani 1 1 d . . . . .
H7 H 0.654268 0.995417 0.417882 0.059 Uiso 1 1 calc R U . . .
C35 C 0.61398(8) 1.1701(6) 0.46038(18) 0.0597(13) Uani 1 1 d . . . . .
H35 H 0.612835 1.243892 0.485105 0.072 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8021 0.5456 '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
N008 Zn01 N008 174.02(17) . 2_655 ?
N008 Zn01 N00A 100.57(11) 2_655 . ?
N008 Zn01 N00A 75.41(11) 2_655 2_655 ?
N008 Zn01 N00A 75.41(11) . . ?
N008 Zn01 N00A 100.58(11) . 2_655 ?
N008 Zn01 N00B 109.11(11) . 2_655 ?
N008 Zn01 N00B 74.99(11) 2_655 2_655 ?
N008 Zn01 N00B 75.00(11) . . ?
N008 Zn01 N00B 109.11(11) 2_655 . ?
N00A Zn01 N00A 98.21(17) 2_655 . ?
N00B Zn01 N00A 150.31(11) 2_655 2_655 ?
N00B Zn01 N00A 89.47(12) . 2_655 ?
N00B Zn01 N00A 89.47(12) 2_655 . ?
N00B Zn01 N00A 150.32(11) . . ?
N00B Zn01 N00B 97.95(17) 2_655 . ?
F004 P002 F003 89.90(16) . . ?
F004 P002 F005 91.17(16) . . ?
F004 P002 F006 89.33(16) . . ?
F004 P002 F00C 177.9(2) . . ?
F005 P002 F003 178.90(17) . . ?
F005 P002 F006 90.14(15) . . ?
F005 P002 F00C 89.01(17) . . ?
F006 P002 F003 89.59(15) . . ?
F006 P002 F00C 88.58(19) . . ?
F007 P002 F003 89.82(15) . . ?
F007 P002 F004 91.10(17) . . ?
F007 P002 F005 90.44(15) . . ?
F007 P002 F006 179.27(17) . . ?
F007 P002 F00C 91.0(2) . . ?
F00C P002 F003 89.92(17) . . ?
C48 N008 Zn01 120.4(2) . . ?
C1 N008 Zn01 119.6(2) . . ?
C1 N008 C48 119.7(3) . . ?
C44 O009 C01Q 116.9(3) . . ?
C2 N00A Zn01 114.4(2) . . ?
C38 N00A Zn01 126.1(2) . . ?
C38 N00A C2 118.8(3) . . ?
C49 N00B Zn01 116.0(2) . . ?
C79 N00B Zn01 125.2(3) . . ?
C79 N00B C49 118.2(3) . . ?
N008 C48 C49 113.4(3) . . ?
N008 C48 C47 121.6(3) . . ?
C47 C48 C49 125.0(3) . . ?
N008 C1 C2 114.2(3) . . ?
N008 C1 C39 121.4(3) . . ?
C39 C1 C2 124.3(3) . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 C47 117.0(3) . . ?
C47 C40 C41 122.6(3) . . ?
N00A C2 C1 115.7(3) . . ?
N00A C2 C3 121.7(3) . . ?
C3 C2 C1 122.6(3) . . ?
C1 C39 C40 120.4(4) . . ?
C1 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C42 C41 C40 121.7(4) . . ?
C42 C41 C46 117.2(3) . . ?
C46 C41 C40 121.1(3) . . ?
N00B C49 C48 114.4(3) . . ?
N00B C49 C50 121.6(3) . . ?
C50 C49 C48 123.9(3) . . ?
C48 C47 C40 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C40 C47 H47 120.1 . . ?
C50 C51 C52 122.3(3) . . ?
C78 C51 C52 121.0(3) . . ?
C78 C51 C50 116.7(4) . . ?
C53 C52 C51 121.3(3) . . ?
C53 C52 C57 118.3(3) . . ?
C57 C52 C51 120.3(3) . . ?
C49 C50 C51 120.4(3) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
O009 C44 C43 115.2(4) . . ?
C45 C44 O009 124.5(4) . . ?
C45 C44 C43 120.3(4) . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.8(4) . . ?
C54 C53 H53 119.6 . . ?
C57 C56 H56 119.3 . . ?
C57 C56 C55 121.4(3) . . ?
C55 C56 H56 119.3 . . ?
C60 C59 C58 118.8(4) . . ?
C64 C59 C58 123.3(4) . . ?
C64 C59 C60 117.6(4) . . ?
C6 C5 C4 119.4(4) . . ?
C36 C5 C6 119.2(4) . . ?
C36 C5 C4 121.4(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.1 . . ?
C52 C57 H57 119.7 . . ?
C56 C57 C52 120.5(4) . . ?
C56 C57 H57 119.7 . . ?
N00A C38 H38 118.8 . . ?
N00A C38 C37 122.4(3) . . ?
C37 C38 H38 118.8 . . ?
C44 C43 H43 120.1 . . ?
C42 C43 C44 119.7(4) . . ?
C42 C43 H43 120.1 . . ?
C5 C36 H36 120.0 . . ?
C35 C36 C5 120.0(4) . . ?
C35 C36 H36 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C28 126.6(4) . . ?
C20 C19 C9 111.5(5) . . ?
C20 C19 C18 119.7(5) . . ?
C24 C19 C18 120.0(5) . . ?
C28 C19 C9 120.5(6) . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20 125.1 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 C25 109.7(4) . . ?
C21 C20 H20A 120.0 . . ?
C25 C20 H20 125.1 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C38 C37 H37 120.2 . . ?
C38 C37 C4 119.6(4) . . ?
C4 C37 H37 120.2 . . ?
C56 C55 C54 117.6(4) . . ?
C56 C55 C58 123.7(3) . . ?
C54 C55 C58 118.6(4) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(4) . . ?
C43 C42 H42 119.3 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 C37 117.4(4) . . ?
C37 C4 C5 121.7(3) . . ?
C67 C66 C71 118.7(4) . . ?
C67 C66 C65 116.7(4) . . ?
C71 C66 C65 124.5(4) . . ?
C73 C72 C65 122.2(4) . . ?
C77 C72 C73 119.3(4) . . ?
C77 C72 C65 118.1(4) . . ?
C41 C46 H46 119.1 . . ?
C45 C46 C41 121.8(4) . . ?
C45 C46 H46 119.1 . . ?
C53 C54 C55 121.2(4) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C44 C45 C46 119.4(4) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C66 C67 H67 119.6 . . ?
C66 C67 C68 120.7(4) . . ?
C68 C67 H67 119.6 . . ?
C51 C78 H78 120.1 . . ?
C79 C78 C51 119.9(4) . . ?
C79 C78 H78 120.1 . . ?
C72 C73 H73 120.3 . . ?
C72 C73 C74 119.4(4) . . ?
C74 C73 H73 120.3 . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.6(4) . . ?
C69 C68 H68 120.2 . . ?
C59 C58 C55 114.6(4) . . ?
C65 C58 C59 125.2(4) . . ?
C65 C58 C55 120.2(4) . . ?
N00B C79 C78 123.1(4) . . ?
N00B C79 H79 118.4 . . ?
C78 C79 H79 118.4 . . ?
C76 C75 H75 120.3 . . ?
C76 C75 C74 119.3(4) . . ?
C74 C75 H75 120.3 . . ?
C66 C71 H71 119.8 . . ?
C66 C71 C70 120.3(4) . . ?
C70 C71 H71 119.8 . . ?
C75 C76 H76 119.8 . . ?
C75 C76 C77 120.3(4) . . ?
C77 C76 H76 119.8 . . ?
C59 C60 H60 120.3 . . ?
C59 C60 C61 119.4(5) . . ?
C61 C60 H60 120.3 . . ?
C72 C65 C66 115.6(4) . . ?
C58 C65 C66 122.2(4) . . ?
C58 C65 C72 122.2(4) . . ?
C72 C77 C76 120.9(4) . . ?
C72 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
O009 C01Q H01A 109.5 . . ?
O009 C01Q H01B 109.5 . . ?
O009 C01Q H01C 109.5 . . ?
H01A C01Q H01B 109.5 . . ?
H01A C01Q H01C 109.5 . . ?
H01B C01Q H01C 109.5 . . ?
C59 C64 H64 118.3 . . ?
C63 C64 C59 123.3(5) . . ?
C63 C64 H64 118.3 . . ?
N2 C01S C82 179.4(6) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 C71 120.3(5) . . ?
C69 C70 H70 119.8 . . ?
C68 C69 H69 119.8 . . ?
C70 C69 C68 120.3(5) . . ?
C70 C69 H69 119.8 . . ?
C12 C11 C10 133.8(6) . . ?
C12 C11 C17 101.5(6) . . ?
C16 C11 C12 117.6(5) . . ?
C16 C11 C10 107.9(6) . . ?
C16 C11 C17 138.0(6) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 C60 119.3(5) . . ?
C62 C61 H61 120.4 . . ?
C73 C74 H74 119.6 . . ?
C75 C74 C73 120.7(5) . . ?
C75 C74 H74 119.6 . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.7(5) . . ?
C63 C62 H62 119.7 . . ?
C11 C12 H12 118.1 . . ?
C13 C12 C11 123.7(6) . . ?
C13 C12 H12 118.1 . . ?
C11 C16 H16 121.0 . . ?
C11 C16 C15 118.0(6) . . ?
C15 C16 H16 121.0 . . ?
C16 C15 H15 120.5 . . ?
C14 C15 C16 119.0(6) . . ?
C14 C15 H15 120.5 . . ?
C64 C63 H63 120.1 . . ?
C62 C63 C64 119.7(6) . . ?
C62 C63 H63 120.1 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(7) . . ?
C14 C13 H13 120.7 . . ?
C15 C14 H14 118.4 . . ?
C13 C14 C15 123.2(7) . . ?
C13 C14 H14 118.4 . . ?
C30 C29 C34 115.3(7) . . ?
C30 C29 C10 117.1(7) . . ?
C30 C29 C18 129.2(8) . . ?
C34 C29 C10 126.0(8) . . ?
C34 C29 C18 108.6(7) . . ?
C01S C82 H82A 109.5 . . ?
C01S C82 H82B 109.5 . . ?
C01S C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C26 C27 H27 119(10) . . ?
C26 C27 C28 122.0(9) . . ?
C28 C27 H27 117(10) . . ?
C27 C26 H26 125(6) . . ?
C27 C26 C25 118.2(9) . . ?
C25 C26 H26 114(6) . . ?
C19 C28 H28 121.2 . . ?
C27 C28 C19 117.6(7) . . ?
C27 C28 H28 121.2 . . ?
C20 C25 H25 118.0 . . ?
C26 C25 C20 124.1(7) . . ?
C26 C25 H25 118.0 . . ?
C31 C32 H32 116.3 . . ?
C31 C32 C33 127.4(9) . . ?
C33 C32 H32 116.3 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.5(8) . . ?
C31 C30 H30 119.3 . . ?
C32 C31 C30 118.5(8) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C32 C33 H33 121.6 . . ?
C32 C33 C34 116.8(8) . . ?
C34 C33 H33 121.6 . . ?
C29 C34 C33 120.4(8) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C19 C9 C8 117.0(7) . . ?
C10 C9 C19 126.4(11) . . ?
C10 C9 C8 116.4(11) . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
N14 C81 C80 178.4(11) . . ?
C11 C10 C29 131.4(7) . . ?
C9 C10 C11 118.9(10) . . ?
C9 C10 C29 109.7(11) . . ?
C18 C17 C11 117.7(12) . . ?
C18 C17 C8 112.6(16) . . ?
C8 C17 C11 129.5(10) . . ?
C19 C18 C29 124.1(9) . . ?
C17 C18 C19 122.0(15) . . ?
C17 C18 C29 113.3(13) . . ?
C7 C8 C9 121.9(5) . . ?
C7 C8 C17 112.3(6) . . ?
C7 C8 C35 118.3(4) . . ?
C35 C8 C9 117.0(5) . . ?
C35 C8 C17 126.5(5) . . ?
C6 C7 C8 121.5(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C36 C35 C8 121.0(4) . . ?
C36 C35 H35 119.5 . . ?
C8 C35 H35 119.5 . . ?
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
Zn01 N008 2.081(3) . ?
Zn01 N008 2.081(3) 2_655 ?
Zn01 N00A 2.205(3) 2_655 ?
Zn01 N00A 2.205(3) . ?
Zn01 N00B 2.171(3) 2_655 ?
Zn01 N00B 2.171(3) . ?
P002 F003 1.608(3) . ?
P002 F004 1.587(3) . ?
P002 F005 1.590(3) . ?
P002 F006 1.600(3) . ?
P002 F007 1.577(3) . ?
P002 F00C 1.606(3) . ?
N008 C48 1.346(5) . ?
N008 C1 1.345(5) . ?
O009 C44 1.376(4) . ?
O009 C01Q 1.426(6) . ?
N00A C2 1.346(4) . ?
N00A C38 1.339(5) . ?
N00B C49 1.357(4) . ?
N00B C79 1.328(5) . ?
C48 C49 1.493(5) . ?
C48 C47 1.386(5) . ?
C1 C2 1.479(5) . ?
C1 C39 1.378(5) . ?
C40 C39 1.403(5) . ?
C40 C41 1.476(5) . ?
C40 C47 1.405(5) . ?
C2 C3 1.387(5) . ?
C39 H39 0.9500 . ?
C41 C42 1.398(5) . ?
C41 C46 1.399(6) . ?
C49 C50 1.386(5) . ?
C47 H47 0.9500 . ?
C51 C52 1.475(5) . ?
C51 C50 1.398(5) . ?
C51 C78 1.393(5) . ?
C52 C53 1.388(5) . ?
C52 C57 1.395(5) . ?
C50 H50 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.389(5) . ?
C44 C43 1.388(6) . ?
C44 C45 1.377(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.391(6) . ?
C56 C55 1.391(6) . ?
C59 C58 1.502(6) . ?
C59 C60 1.388(6) . ?
C59 C64 1.380(6) . ?
C5 C6 1.396(6) . ?
C5 C36 1.389(6) . ?
C5 C4 1.488(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(6) . ?
C57 H57 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.379(6) . ?
C43 H43 0.9500 . ?
C43 C42 1.383(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.378(6) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C19 C28 1.393(9) . ?
C19 C9 1.528(14) . ?
C19 C18 1.502(16) . ?
C20 H20A 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C20 C25 1.483(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C37 H37 0.9500 . ?
C37 C4 1.400(5) . ?
C55 C54 1.394(5) . ?
C55 C58 1.536(6) . ?
C42 H42 0.9500 . ?
C66 C67 1.383(6) . ?
C66 C71 1.386(6) . ?
C66 C65 1.524(6) . ?
C72 C73 1.380(6) . ?
C72 C65 1.505(6) . ?
C72 C77 1.372(6) . ?
C46 H46 0.9500 . ?
C46 C45 1.387(5) . ?
C54 H54 0.9500 . ?
C45 H45 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.390(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.385(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.392(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.377(7) . ?
C58 C65 1.306(6) . ?
C79 H79 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.366(7) . ?
C75 C74 1.374(7) . ?
C71 H71 0.9500 . ?
C71 C70 1.389(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.378(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.427(7) . ?
C77 H77 0.9500 . ?
C01Q H01A 0.9800 . ?
C01Q H01B 0.9800 . ?
C01Q H01C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C63 1.365(7) . ?
C01S C82 1.466(9) . ?
C01S N2 1.160(7) . ?
C70 H70 0.9500 . ?
C70 C69 1.362(7) . ?
C69 H69 0.9500 . ?
C11 C12 1.394(8) . ?
C11 C16 1.377(8) . ?
C11 C10 1.490(11) . ?
C11 C17 1.652(16) . ?
C61 H61 0.9500 . ?
C61 C62 1.390(8) . ?
C74 H74 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.343(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.351(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.454(10) . ?
C15 H15 0.9500 . ?
C15 C14 1.353(10) . ?
C63 H63 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.318(10) . ?
C14 H14 0.9500 . ?
C29 C30 1.372(10) . ?
C29 C34 1.394(10) . ?
C29 C10 1.501(12) . ?
C29 C18 1.690(17) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C27 H27 0.51(12) . ?
C27 C26 1.368(13) . ?
C27 C28 1.373(15) . ?
C26 H26 0.92(10) . ?
C26 C25 1.398(13) . ?
C28 H28 0.9500 . ?
C25 H25 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.223(10) . ?
C32 C33 1.305(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.408(10) . ?
C31 H31 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.415(10) . ?
C34 H34 0.9500 . ?
C9 C10 1.401(14) . ?
C9 C8 1.588(14) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C81 1.443(14) . ?
N14 C81 1.143(13) . ?
C17 C18 1.288(18) . ?
C17 C8 1.479(12) . ?
C8 C7 1.382(6) . ?
C8 C35 1.393(6) . ?
C7 H7 0.9500 . ?
C35 H35 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
Zn01 N008 C48 C49 4.4(4) . . . . ?
Zn01 N008 C48 C47 -174.5(3) . . . . ?
Zn01 N008 C1 C2 -7.0(4) . . . . ?
Zn01 N008 C1 C39 172.2(3) . . . . ?
Zn01 N00A C2 C1 -8.1(4) . . . . ?
Zn01 N00A C2 C3 169.7(3) . . . . ?
Zn01 N00A C38 C37 -167.3(3) . . . . ?
Zn01 N00B C49 C48 -8.2(4) . . . . ?
Zn01 N00B C49 C50 170.0(3) . . . . ?
Zn01 N00B C79 C78 -169.8(4) . . . . ?
N008 C48 C49 N00B 2.8(4) . . . . ?
N008 C48 C49 C50 -175.4(3) . . . . ?
N008 C48 C47 C40 2.6(5) . . . . ?
N008 C1 C2 N00A 10.0(5) . . . . ?
N008 C1 C2 C3 -167.9(3) . . . . ?
N008 C1 C39 C40 2.2(5) . . . . ?
O009 C44 C43 C42 178.0(4) . . . . ?
O009 C44 C45 C46 -178.0(4) . . . . ?
N00A C2 C3 C4 -1.0(6) . . . . ?
N00A C38 C37 C4 -1.6(7) . . . . ?
N00B C49 C50 C51 -0.1(5) . . . . ?
C48 N008 C1 C2 179.3(3) . . . . ?
C48 N008 C1 C39 -1.5(5) . . . . ?
C48 C49 C50 C51 178.0(3) . . . . ?
C1 N008 C48 C49 178.0(3) . . . . ?
C1 N008 C48 C47 -0.9(5) . . . . ?
C1 C2 C3 C4 176.8(4) . . . . ?
C40 C41 C42 C43 -175.6(4) . . . . ?
C40 C41 C46 C45 175.7(4) . . . . ?
C2 N00A C38 C37 2.3(6) . . . . ?
C2 C1 C39 C40 -178.7(3) . . . . ?
C2 C3 C4 C5 -175.6(4) . . . . ?
C2 C3 C4 C37 1.7(6) . . . . ?
C39 C1 C2 N00A -169.2(3) . . . . ?
C39 C1 C2 C3 13.0(6) . . . . ?
C39 C40 C41 C42 169.2(4) . . . . ?
C39 C40 C41 C46 -9.7(6) . . . . ?
C39 C40 C47 C48 -1.8(5) . . . . ?
C41 C40 C39 C1 -178.7(3) . . . . ?
C41 C40 C47 C48 176.3(3) . . . . ?
C41 C46 C45 C44 0.4(7) . . . . ?
C49 N00B C79 C78 1.2(7) . . . . ?
C49 C48 C47 C40 -176.2(3) . . . . ?
C47 C48 C49 N00B -178.3(3) . . . . ?
C47 C48 C49 C50 3.4(6) . . . . ?
C47 C40 C39 C1 -0.5(5) . . . . ?
C47 C40 C41 C42 -8.9(6) . . . . ?
C47 C40 C41 C46 172.2(4) . . . . ?
C51 C52 C53 C54 -178.0(4) . . . . ?
C51 C52 C57 C56 179.1(4) . . . . ?
C51 C78 C79 N00B 1.3(7) . . . . ?
C52 C51 C50 C49 -178.2(3) . . . . ?
C52 C51 C78 C79 177.6(4) . . . . ?
C52 C53 C54 C55 -1.5(7) . . . . ?
C50 C51 C52 C53 -26.6(6) . . . . ?
C50 C51 C52 C57 152.6(4) . . . . ?
C50 C51 C78 C79 -3.0(6) . . . . ?
C44 C43 C42 C41 -0.6(6) . . . . ?
C53 C52 C57 C56 -1.6(6) . . . . ?
C56 C55 C54 C53 -1.1(7) . . . . ?
C56 C55 C58 C59 118.6(4) . . . . ?
C56 C55 C58 C65 -60.2(6) . . . . ?
C59 C58 C65 C66 179.6(4) . . . . ?
C59 C58 C65 C72 -0.6(7) . . . . ?
C59 C60 C61 C62 0.5(7) . . . . ?
C59 C64 C63 C62 1.8(8) . . . . ?
C5 C6 C7 C8 -2.4(7) . . . . ?
C5 C36 C35 C8 -3.0(7) . . . . ?
C6 C5 C36 C35 2.1(6) . . . . ?
C6 C5 C4 C3 130.2(4) . . . . ?
C6 C5 C4 C37 -46.9(6) . . . . ?
C57 C52 C53 C54 2.8(6) . . . . ?
C57 C56 C55 C54 2.2(6) . . . . ?
C57 C56 C55 C58 -174.1(4) . . . . ?
C38 N00A C2 C1 -178.9(3) . . . . ?
C38 N00A C2 C3 -1.0(6) . . . . ?
C38 C37 C4 C3 -0.5(6) . . . . ?
C38 C37 C4 C5 176.8(4) . . . . ?
C43 C44 C45 C46 2.4(7) . . . . ?
C36 C5 C6 C7 0.5(6) . . . . ?
C36 C5 C4 C3 -48.2(6) . . . . ?
C36 C5 C4 C37 134.6(4) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C25 C26 8.3(8) . . . . ?
C19 C9 C10 C11 -177.2(7) . . . . ?
C19 C9 C10 C29 4.8(12) . . . . ?
C19 C9 C8 C7 96.6(8) . . . . ?
C19 C9 C8 C35 -64.1(8) . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C20 C19 C28 C27 15.3(10) . . . . ?
C20 C19 C9 C10 105.5(9) . . . . ?
C20 C19 C9 C8 -68.9(7) . . . . ?
C20 C19 C18 C29 91.9(9) . . . . ?
C20 C19 C18 C17 -79.5(11) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C24 C19 C18 C29 -94.0(9) . . . . ?
C24 C19 C18 C17 94.6(11) . . . . ?
C55 C56 C57 C52 -0.9(6) . . . . ?
C55 C58 C65 C66 -1.7(6) . . . . ?
C55 C58 C65 C72 178.1(4) . . . . ?
C42 C41 C46 C45 -3.2(6) . . . . ?
C4 C5 C6 C7 -178.0(4) . . . . ?
C4 C5 C36 C35 -179.4(4) . . . . ?
C66 C67 C68 C69 -0.1(7) . . . . ?
C66 C71 C70 C69 -1.2(7) . . . . ?
C72 C73 C74 C75 -1.5(8) . . . . ?
C46 C41 C42 C43 3.3(6) . . . . ?
C54 C55 C58 C59 -57.7(5) . . . . ?
C54 C55 C58 C65 123.4(5) . . . . ?
C45 C44 C43 C42 -2.3(6) . . . . ?
C67 C66 C71 C70 0.0(6) . . . . ?
C67 C66 C65 C72 -56.7(5) . . . . ?
C67 C66 C65 C58 123.2(5) . . . . ?
C67 C68 C69 C70 -1.1(7) . . . . ?
C78 C51 C52 C53 152.7(4) . . . . ?
C78 C51 C52 C57 -28.1(6) . . . . ?
C78 C51 C50 C49 2.5(6) . . . . ?
C73 C72 C65 C66 102.5(5) . . . . ?
C73 C72 C65 C58 -77.3(6) . . . . ?
C73 C72 C77 C76 -1.3(7) . . . . ?
C58 C59 C60 C61 175.4(4) . . . . ?
C58 C59 C64 C63 -176.3(5) . . . . ?
C58 C55 C54 C53 175.5(4) . . . . ?
C79 N00B C49 C48 180.0(4) . . . . ?
C79 N00B C49 C50 -1.7(6) . . . . ?
C75 C76 C77 C72 -1.1(8) . . . . ?
C71 C66 C67 C68 0.7(6) . . . . ?
C71 C66 C65 C72 119.0(4) . . . . ?
C71 C66 C65 C58 -61.2(6) . . . . ?
C71 C70 C69 C68 1.7(7) . . . . ?
C76 C75 C74 C73 -0.9(8) . . . . ?
C60 C59 C58 C55 -50.1(5) . . . . ?
C60 C59 C58 C65 128.6(5) . . . . ?
C60 C59 C64 C63 -2.3(7) . . . . ?
C60 C61 C62 C63 -1.1(8) . . . . ?
C65 C66 C67 C68 176.5(4) . . . . ?
C65 C66 C71 C70 -175.6(4) . . . . ?
C65 C72 C73 C74 -170.5(4) . . . . ?
C65 C72 C77 C76 172.1(4) . . . . ?
C77 C72 C73 C74 2.6(7) . . . . ?
C77 C72 C65 C66 -70.6(5) . . . . ?
C77 C72 C65 C58 109.5(5) . . . . ?
C01Q O009 C44 C43 178.1(4) . . . . ?
C01Q O009 C44 C45 -1.5(6) . . . . ?
C64 C59 C58 C55 123.8(4) . . . . ?
C64 C59 C58 C65 -57.4(6) . . . . ?
C64 C59 C60 C61 1.1(6) . . . . ?
C11 C12 C13 C14 -2.4(9) . . . . ?
C11 C16 C15 C14 -1.1(8) . . . . ?
C11 C17 C18 C19 172.6(7) . . . . ?
C11 C17 C18 C29 0.4(13) . . . . ?
C11 C17 C8 C7 -58.9(11) . . . . ?
C11 C17 C8 C35 101.4(10) . . . . ?
C61 C62 C63 C64 0.0(8) . . . . ?
C74 C75 C76 C77 2.2(8) . . . . ?
C12 C11 C16 C15 1.7(7) . . . . ?
C12 C11 C10 C29 131.2(9) . . . . ?
C12 C11 C10 C9 -46.2(11) . . . . ?
C12 C11 C17 C18 146.8(9) . . . . ?
C12 C11 C17 C8 -38.9(10) . . . . ?
C12 C13 C14 C15 3.1(10) . . . . ?
C16 C11 C12 C13 0.0(8) . . . . ?
C16 C11 C10 C29 -38.4(10) . . . . ?
C16 C11 C10 C9 144.2(7) . . . . ?
C16 C11 C17 C18 -54.5(13) . . . . ?
C16 C11 C17 C8 119.8(10) . . . . ?
C16 C15 C14 C13 -1.4(10) . . . . ?
C29 C30 C31 C32 0.6(14) . . . . ?
C27 C26 C25 C20 -0.4(13) . . . . ?
C26 C27 C28 C19 -5.0(15) . . . . ?
C28 C19 C20 C25 -15.9(6) . . . . ?
C28 C19 C9 C10 -61.8(11) . . . . ?
C28 C19 C9 C8 123.8(7) . . . . ?
C28 C27 C26 C25 -1.5(16) . . . . ?
C32 C33 C34 C29 -4.9(13) . . . . ?
C30 C29 C34 C33 2.1(13) . . . . ?
C30 C29 C10 C11 -55.6(12) . . . . ?
C30 C29 C10 C9 122.0(9) . . . . ?
C30 C29 C18 C19 102.6(11) . . . . ?
C30 C29 C18 C17 -85.3(13) . . . . ?
C31 C32 C33 C34 6.1(15) . . . . ?
C33 C32 C31 C30 -4.0(15) . . . . ?
C34 C29 C30 C31 0.1(13) . . . . ?
C34 C29 C10 C11 108.8(10) . . . . ?
C34 C29 C10 C9 -73.6(11) . . . . ?
C34 C29 C18 C19 -46.0(12) . . . . ?
C34 C29 C18 C17 126.0(10) . . . . ?
C9 C19 C20 C25 177.7(6) . . . . ?
C9 C19 C28 C27 -179.5(9) . . . . ?
C9 C8 C7 C6 -158.8(6) . . . . ?
C9 C8 C35 C36 162.5(6) . . . . ?
C10 C11 C12 C13 -168.8(7) . . . . ?
C10 C11 C16 C15 173.2(5) . . . . ?
C10 C29 C30 C31 166.2(8) . . . . ?
C10 C29 C34 C33 -162.6(8) . . . . ?
C10 C9 C8 C7 -78.3(9) . . . . ?
C10 C9 C8 C35 120.9(8) . . . . ?
C17 C11 C12 C13 164.1(6) . . . . ?
C17 C11 C16 C15 -154.6(8) . . . . ?
C17 C8 C7 C6 163.7(7) . . . . ?
C17 C8 C35 C36 -158.1(9) . . . . ?
C18 C19 C20 C21 174.1(7) . . . . ?
C18 C19 C24 C23 -174.0(7) . . . . ?
C18 C29 C30 C31 -146.9(10) . . . . ?
C18 C29 C34 C33 155.6(8) . . . . ?
C18 C17 C8 C7 115.7(9) . . . . ?
C18 C17 C8 C35 -84.1(11) . . . . ?
C8 C9 C10 C11 -2.8(11) . . . . ?
C8 C9 C10 C29 179.2(7) . . . . ?
C8 C17 C18 C19 -2.6(14) . . . . ?
C8 C17 C18 C29 -174.8(7) . . . . ?
C7 C8 C35 C36 1.1(8) . . . . ?
C35 C8 C7 C6 1.6(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.500 184.1 35.2 ?
2 0.250 0.750 0.000 184.1 35.2 ?
3 0.750 0.250 0.000 184.1 35.2 ?
4 0.750 0.750 0.500 184.1 35.2 ?
