#------------------------------------------------------------------------------
#$Date: 2024-09-28 00:54:42 +0200 (Sat 28 de Sep de 2024) $
#$Revision: 294931 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/71/7717113.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_7717113
loop_
_publ_author_name
'Khotchasanthong, Kenika'
'Chinchan, Kunlanit'
'Kongpatpanich, Kanokwan'
'Pinyo, Waraporn'
'Kielar, Filip'
'Dungkeaw, Winya'
'Sukwattanasinitt, Mongkol'
'Laksee, Sakchai'
'Chainok, Kittipong'
_publ_section_title
;
 Construction of 2D zinc(II) MOFs with tricarboxylate and N-donor mixed
 ligands for multiresponsive luminescence sensor and CO2 adsorption
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D4DT01825G
_journal_year                    2024
_chemical_formula_moiety
'C60 H39 N4 O12 Zn2, C3 H7 N O, 2(C2 H8 N), [+ solvents]1[C3H7NO], 3[CH4O]'
_chemical_formula_sum            'C73 H81 N8 O17 Zn2'
_chemical_formula_weight         1473.19
_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
_audit_creation_date             2024-06-18
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-19 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.9720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3834(5)
_cell_length_b                   27.2898(9)
_cell_length_c                   17.2612(6)
_cell_measurement_reflns_used    9579
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.126
_cell_measurement_theta_min      5.034
_cell_volume                     7105.4(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'PHOTON 100 CMOS DETECTOR'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-Geometry Diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            76400
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.134
_diffrn_reflns_theta_min         3.348
_diffrn_source                   'X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_target            Cu
_diffrn_source_type              'Micro focus tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0771 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.8898.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       plate
_exptl_crystal_F_000             3084
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.707
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         13440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1089P)²+9.6815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11931
_reflns_number_total             13440
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01825g2.cif
_cod_data_source_block           1amp
_cod_database_code               7717113
_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   0.760
_shelx_estimated_absorpt_t_min   0.654
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N5(H5A,H5B), N6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N4(H4), C3(H3A), C4(H4A), C6(H6), C7(H7), C9(H9), C11(H11),
 C13(H13), C15(H15), C16(H16), C19(H19), C20(H20), C22(H22), C23(H23), C26(H26),
  C27(H27), C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C38(H38),
 C40(H40), C42(H42), C43(H43), C46(H46), C47(H47), C49(H49), C50(H50), C53(H53),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C67(H67)
2.c Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.56526(2) 0.34256(2) 0.68824(2) 0.02494(12) Uani 1 1 d . . . . .
Zn2 Zn 0.92127(2) -0.15920(2) 0.28259(2) 0.02079(11) Uani 1 1 d . . . A 1
O1 O 0.55066(14) 0.28724(7) 0.60826(14) 0.0333(5) Uani 1 1 d . . . . .
O2 O 0.49836(15) 0.24757(8) 0.69210(14) 0.0378(5) Uani 1 1 d . . . . .
O3 O 0.82901(11) -0.12068(6) 0.30068(11) 0.0231(4) Uani 1 1 d . . . . .
O4 O 0.92024(12) -0.07857(8) 0.41165(14) 0.0373(5) Uani 1 1 d . . . . .
O5 O 0.04526(12) -0.13770(7) 0.31906(14) 0.0314(4) Uani 1 1 d . . . . .
O6 O -0.02091(12) -0.08079(7) 0.22383(14) 0.0334(5) Uani 1 1 d . . . . .
O7 O 0.67313(13) 0.37464(7) 0.68747(13) 0.0315(4) Uani 1 1 d . . . . .
O8 O 0.58347(15) 0.40951(10) 0.56819(15) 0.0490(6) Uani 1 1 d . . . . .
O9 O 0.94039(14) 0.77029(7) 0.32290(13) 0.0332(5) Uani 1 1 d . . . . .
O10 O 0.9485(2) 0.80463(8) 0.44059(16) 0.0522(7) Uani 1 1 d . . . . .
O11 O 1.51558(14) 0.42751(8) 0.73103(19) 0.0495(7) Uani 1 1 d . . . . .
O12 O 1.44198(12) 0.36736(7) 0.64653(13) 0.0294(4) Uani 1 1 d . . . . .
O13 O 0.84415(19) 0.19224(12) 0.3883(2) 0.0748(10) Uani 1 1 d . . . . .
N1 N 0.61201(16) 0.33189(9) 0.81295(16) 0.0299(5) Uani 1 1 d . . . . .
N2 N 0.6090(2) 0.32456(10) 0.93767(17) 0.0425(6) Uani 1 1 d . . . . .
H2 H 0.591323 0.315850 0.977695 0.051 Uiso 1 1 calc R U . . .
N3 N 0.85758(14) -0.17642(8) 0.15837(14) 0.0255(5) Uani 1 1 d . . . . .
H3 H 0.888366 -0.169400 0.211633 0.031 Uiso 1 1 calc R U . A 2
N4 N 0.79213(17) -0.21717(10) 0.04183(16) 0.0379(6) Uani 1 1 d . . . . .
H4 H 0.772894 -0.241895 0.006628 0.046 Uiso 1 1 calc R U . . .
N5 N 0.92904(18) 0.10839(11) 0.46852(17) 0.0417(6) Uani 1 1 d . . . . .
H5A H 0.981658 0.106877 0.513688 0.050 Uiso 1 1 calc R U . . .
H5B H 0.920462 0.139965 0.450148 0.050 Uiso 1 1 calc R U . . .
N6 N 0.4258(3) 0.37415(18) 0.4660(3) 0.0803(12) Uani 1 1 d . . . . .
H6A H 0.472895 0.381188 0.514392 0.096 Uiso 1 1 calc R U . . .
H6B H 0.387026 0.355409 0.479103 0.096 Uiso 1 1 calc R U . . .
N7 N 0.83762(17) 0.25125(9) 0.29431(17) 0.0358(6) Uani 1 1 d . . . . .
C1 C 0.51812(17) 0.24982(10) 0.62913(18) 0.0268(6) Uani 1 1 d . . . . .
C2 C 0.50371(17) 0.20538(10) 0.57364(16) 0.0242(5) Uani 1 1 d . . . . .
C3 C 0.54886(17) 0.19946(10) 0.52088(17) 0.0254(5) Uani 1 1 d . . . . .
H3A H 0.586974 0.224753 0.517116 0.030 Uiso 1 1 calc R U . . .
C4 C 0.53904(17) 0.15691(9) 0.47336(17) 0.0230(5) Uani 1 1 d . . . . .
H4A H 0.571673 0.153040 0.438781 0.028 Uiso 1 1 calc R U . . .
C5 C 0.48149(16) 0.12004(9) 0.47642(15) 0.0195(5) Uani 1 1 d . . . . .
C6 C 0.43413(16) 0.12698(9) 0.52816(16) 0.0222(5) Uani 1 1 d . . . . .
H6 H 0.393314 0.102662 0.529739 0.027 Uiso 1 1 calc R U . . .
C7 C 0.44617(18) 0.16876(10) 0.57683(17) 0.0252(5) Uani 1 1 d . . . . .
H7 H 0.414880 0.172434 0.612654 0.030 Uiso 1 1 calc R U . . .
C8 C 0.47257(16) 0.07286(9) 0.43128(15) 0.0182(5) Uani 1 1 d . . . . .
C9 C 0.54523(16) 0.05116(9) 0.42143(15) 0.0183(5) Uani 1 1 d . . . . .
H9 H 0.599774 0.068466 0.438673 0.022 Uiso 1 1 calc R U . . .
C10 C 0.53876(15) 0.00419(9) 0.38645(14) 0.0175(5) Uani 1 1 d . . . . .
C11 C 0.45803(15) -0.02056(9) 0.36024(14) 0.0176(5) Uani 1 1 d . . . . .
H11 H 0.453326 -0.052436 0.336772 0.021 Uiso 1 1 calc R U . . .
C12 C 0.38347(15) 0.00079(9) 0.36788(15) 0.0178(5) Uani 1 1 d . . . . .
C13 C 0.39201(16) 0.04747(9) 0.40294(14) 0.0177(5) Uani 1 1 d . . . . .
H13 H 0.341826 0.062436 0.407719 0.021 Uiso 1 1 calc R U . . .
C14 C 0.61735(15) -0.01945(9) 0.37925(14) 0.0166(5) Uani 1 1 d . . . . .
C15 C 0.60768(16) -0.05125(9) 0.31277(14) 0.0188(5) Uani 1 1 d . . . . .
H15 H 0.550223 -0.057336 0.271108 0.023 Uiso 1 1 calc R U . . .
C16 C 0.68030(16) -0.07402(9) 0.30658(15) 0.0185(5) Uani 1 1 d . . . . .
H16 H 0.672102 -0.095529 0.260867 0.022 Uiso 1 1 calc R U . . .
C17 C 0.76553(15) -0.06572(9) 0.36679(15) 0.0186(5) Uani 1 1 d . . . . .
C18 C 0.84505(17) -0.09019(9) 0.36038(16) 0.0228(5) Uani 1 1 d . . . . .
C19 C 0.77580(16) -0.03415(9) 0.43368(16) 0.0213(5) Uani 1 1 d . . . . .
H19 H 0.833374 -0.028067 0.475134 0.026 Uiso 1 1 calc R U . . .
C20 C 0.70308(16) -0.01163(9) 0.44027(16) 0.0201(5) Uani 1 1 d . . . . .
H20 H 0.711246 0.009373 0.486608 0.024 Uiso 1 1 calc R U . . .
C21 C 0.29795(16) -0.02530(9) 0.34208(15) 0.0185(5) Uani 1 1 d . . . . .
C22 C 0.29461(16) -0.07537(9) 0.35887(15) 0.0196(5) Uani 1 1 d . . . . .
H22 H 0.348314 -0.093275 0.383841 0.023 Uiso 1 1 calc R U . . .
C23 C 0.21429(17) -0.09925(9) 0.33968(16) 0.0227(5) Uani 1 1 d . . . . .
H23 H 0.213391 -0.132953 0.353107 0.027 Uiso 1 1 calc R U . . .
C24 C 0.13481(16) -0.07375(9) 0.30064(17) 0.0227(5) Uani 1 1 d . . . . .
C25 C 0.04633(17) -0.09850(10) 0.27902(18) 0.0256(6) Uani 1 1 d . . . . .
C26 C 0.13713(17) -0.02425(10) 0.28252(17) 0.0242(5) Uani 1 1 d . . . . .
H26 H 0.083260 -0.006744 0.255726 0.029 Uiso 1 1 calc R U . . .
C27 C 0.21749(16) -0.00025(9) 0.30328(16) 0.0215(5) Uani 1 1 d . . . . .
H27 H 0.218013 0.033654 0.291032 0.026 Uiso 1 1 calc R U . . .
C28 C 0.65823(19) 0.40287(11) 0.62538(19) 0.0308(6) Uani 1 1 d . . . . .
C29 C 0.73666(18) 0.42999(10) 0.62230(17) 0.0247(5) Uani 1 1 d . . . . .
C30 C 0.82159(18) 0.42205(9) 0.68303(16) 0.0238(5) Uani 1 1 d . . . . .
H30 H 0.830109 0.399208 0.727042 0.029 Uiso 1 1 calc R U . . .
C31 C 0.89356(17) 0.44712(9) 0.67984(15) 0.0220(5) Uani 1 1 d . . . . .
H31 H 0.951024 0.441388 0.721745 0.026 Uiso 1 1 calc R U . . .
C32 C 0.88255(16) 0.48087(9) 0.61542(15) 0.0195(5) Uani 1 1 d . . . . .
C33 C 0.79694(17) 0.48848(10) 0.55480(16) 0.0234(5) Uani 1 1 d . . . . .
H33 H 0.787974 0.511378 0.510779 0.028 Uiso 1 1 calc R U . . .
C34 C 0.72502(18) 0.46308(10) 0.55805(17) 0.0267(6) Uani 1 1 d . . . . .
H34 H 0.667497 0.468419 0.515991 0.032 Uiso 1 1 calc R U . . .
C35 C 0.95937(16) 0.50689(9) 0.60909(15) 0.0191(5) Uani 1 1 d . . . . .
C36 C 0.95023(16) 0.55451(9) 0.57739(15) 0.0198(5) Uani 1 1 d . . . . .
H36 H 0.895482 0.571205 0.563670 0.024 Uiso 1 1 calc R U . . .
C37 C 1.02011(17) 0.57808(9) 0.56547(15) 0.0199(5) Uani 1 1 d . . . . .
C38 C 1.10135(16) 0.55385(9) 0.58848(15) 0.0194(5) Uani 1 1 d . . . . .
H38 H 1.149446 0.569806 0.581289 0.023 Uiso 1 1 calc R U . . .
C39 C 1.11287(16) 0.50657(9) 0.62186(15) 0.0190(5) Uani 1 1 d . . . . .
C40 C 1.04073(16) 0.48341(9) 0.63131(15) 0.0189(5) Uani 1 1 d . . . . .
H40 H 1.047636 0.451070 0.653307 0.023 Uiso 1 1 calc R U . . .
C41 C 1.00526(16) 0.62703(9) 0.52378(16) 0.0211(5) Uani 1 1 d . . . . .
C42 C 1.04137(17) 0.63884(9) 0.46534(16) 0.0239(5) Uani 1 1 d . . . . .
H42 H 1.079685 0.616241 0.454425 0.029 Uiso 1 1 calc R U . . .
C43 C 1.02194(18) 0.68352(10) 0.42258(16) 0.0281(6) Uani 1 1 d . . . . .
H43 H 1.045081 0.690373 0.381118 0.034 Uiso 1 1 calc R U . . .
C44 C 0.96936(18) 0.71793(10) 0.43992(17) 0.0288(6) Uani 1 1 d . . . . .
C45 C 0.9502(2) 0.76834(11) 0.39812(19) 0.0332(6) Uani 1 1 d . . . . .
C46 C 0.9350(2) 0.70654(11) 0.4993(2) 0.0341(6) Uani 1 1 d . . . . .
H46 H 0.899577 0.729994 0.512585 0.041 Uiso 1 1 calc R U . . .
C47 C 0.9511(2) 0.66158(10) 0.53958(19) 0.0298(6) Uani 1 1 d . . . . .
H47 H 0.924977 0.654202 0.578569 0.036 Uiso 1 1 calc R U . . .
C48 C 1.19811(16) 0.48104(9) 0.64292(15) 0.0188(5) Uani 1 1 d . . . . .
C49 C 1.27899(16) 0.50618(9) 0.67693(15) 0.0205(5) Uani 1 1 d . . . . .
H49 H 1.279476 0.539946 0.690509 0.025 Uiso 1 1 calc R U . . .
C50 C 1.35808(17) 0.48246(9) 0.69095(17) 0.0239(5) Uani 1 1 d . . . . .
H50 H 1.412453 0.499769 0.715798 0.029 Uiso 1 1 calc R U . . .
C51 C 1.35870(17) 0.43341(9) 0.66897(17) 0.0233(5) Uani 1 1 d . . . . .
C52 C 1.44560(18) 0.40848(10) 0.68386(19) 0.0283(6) Uani 1 1 d . . . . .
C53 C 1.27891(17) 0.40784(9) 0.63574(16) 0.0231(5) Uani 1 1 d . . . . .
H53 H 1.278746 0.374339 0.620729 0.028 Uiso 1 1 calc R U . . .
C54 C 1.20013(17) 0.43086(9) 0.62448(15) 0.0208(5) Uani 1 1 d . . . . .
H54 H 1.146474 0.412632 0.604000 0.025 Uiso 1 1 calc R U . . .
C55 C 0.5699(2) 0.31247(12) 0.8559(2) 0.0372(7) Uani 1 1 d . . . . .
H55 H 0.518523 0.292503 0.832440 0.045 Uiso 1 1 calc R U . . .
C56 C 0.6810(3) 0.35272(13) 0.9474(2) 0.0487(9) Uani 1 1 d . . . . .
H56 H 0.722306 0.366190 0.998413 0.058 Uiso 1 1 calc R U . . .
C57 C 0.6817(3) 0.35758(14) 0.8702(2) 0.0480(9) Uani 1 1 d . . . . .
H57 H 0.723932 0.375957 0.857108 0.058 Uiso 1 1 calc R U . . .
C58 C 0.83764(18) -0.22050(11) 0.12504(19) 0.0320(6) Uani 1 1 d . . . . .
H58 H 0.853323 -0.250335 0.155682 0.038 Uiso 1 1 calc R U . . .
C59 C 0.7808(2) -0.16868(14) 0.0212(2) 0.0442(8) Uani 1 1 d . . . . .
H59 H 0.750696 -0.155236 -0.033323 0.053 Uiso 1 1 calc R U . . .
C60 C 0.8208(2) -0.14354(12) 0.0936(2) 0.0373(7) Uani 1 1 d . . . . .
H60 H 0.823242 -0.108866 0.098920 0.045 Uiso 1 1 calc R U . . .
C61 C 0.9334(3) 0.07612(18) 0.3998(3) 0.0641(11) Uani 1 1 d . . . . .
H61A H 0.878803 0.079776 0.349413 0.096 Uiso 1 1 calc R U . . .
H61B H 0.939977 0.041891 0.418446 0.096 Uiso 1 1 calc R U . . .
H61C H 0.984349 0.085631 0.386819 0.096 Uiso 1 1 calc R U . . .
C62 C 0.8577(2) 0.09399(14) 0.4945(2) 0.0494(9) Uani 1 1 d . . . . .
H62A H 0.801936 0.091862 0.444950 0.074 Uiso 1 1 calc R U . . .
H62B H 0.851896 0.118448 0.533619 0.074 Uiso 1 1 calc R U . . .
H62C H 0.871454 0.062002 0.522437 0.074 Uiso 1 1 calc R U . . .
C63 C 0.4556(3) 0.3475(2) 0.4084(3) 0.0767(14) Uani 1 1 d . . . . .
H63A H 0.404058 0.336882 0.359125 0.115 Uiso 1 1 calc R U . . .
H63B H 0.489930 0.318700 0.437176 0.115 Uiso 1 1 calc R U . . .
H63C H 0.492918 0.368905 0.390443 0.115 Uiso 1 1 calc R U . . .
C64 C 0.3822(4) 0.4198(2) 0.4252(4) 0.106(2) Uani 1 1 d . . . . .
H64A H 0.336475 0.412266 0.369727 0.160 Uiso 1 1 calc R U . . .
H64B H 0.426329 0.441835 0.418659 0.160 Uiso 1 1 calc R U . . .
H64C H 0.354870 0.435666 0.460020 0.160 Uiso 1 1 calc R U . . .
C65 C 0.8086(3) 0.21787(19) 0.2239(3) 0.0718(13) Uani 1 1 d . . . . .
H65A H 0.748584 0.226774 0.185037 0.108 Uiso 1 1 calc R U . . .
H65B H 0.808314 0.184373 0.244276 0.108 Uiso 1 1 calc R U . . .
H65C H 0.849070 0.219797 0.194638 0.108 Uiso 1 1 calc R U . . .
C66 C 0.8465(3) 0.30199(14) 0.2768(3) 0.0589(11) Uani 1 1 d . . . . .
H66A H 0.897730 0.306030 0.261421 0.088 Uiso 1 1 calc R U . . .
H66B H 0.855237 0.321634 0.326970 0.088 Uiso 1 1 calc R U . . .
H66C H 0.792736 0.312924 0.230177 0.088 Uiso 1 1 calc R U . . .
C67 C 0.8533(2) 0.23526(14) 0.3704(2) 0.0461(8) Uani 1 1 d . . . . .
H67 H 0.873238 0.258363 0.415082 0.055 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O1 Zn1 N1 121.68(9) . . ?
O7 Zn1 O1 101.33(8) . . ?
O7 Zn1 O12 129.34(8) . 1_455 ?
O7 Zn1 N1 95.95(9) . . ?
O12 Zn1 O1 100.21(8) 1_455 . ?
O12 Zn1 N1 110.37(9) 1_455 . ?
O3 Zn2 O5 123.53(8) . 1_655 ?
O3 Zn2 O9 118.60(8) . 1_545 ?
O3 Zn2 N3 100.41(8) . . ?
O5 Zn2 O9 99.86(8) 1_655 1_545 ?
O5 Zn2 N3 116.48(9) 1_655 . ?
O9 Zn2 N3 95.11(9) 1_545 . ?
C1 O1 Zn1 111.28(18) . . ?
C18 O3 Zn2 123.47(16) . . ?
C25 O5 Zn2 107.89(16) . 1_455 ?
C28 O7 Zn1 113.47(18) . . ?
C45 O9 Zn2 109.8(2) . 1_565 ?
C52 O12 Zn1 105.99(17) . 1_655 ?
C55 N1 Zn1 127.1(2) . . ?
C55 N1 C57 105.9(3) . . ?
C57 N1 Zn1 124.0(2) . . ?
C55 N2 H2 126.2 . . ?
C55 N2 C56 107.7(3) . . ?
C56 N2 H2 126.2 . . ?
C58 N3 Zn2 127.4(2) . . ?
C58 N3 H3 126.7 . . ?
C58 N3 C60 106.6(3) . . ?
C60 N3 Zn2 125.9(2) . . ?
C60 N3 H3 126.7 . . ?
C58 N4 H4 126.0 . . ?
C58 N4 C59 107.9(3) . . ?
C59 N4 H4 126.0 . . ?
H5A N5 H5B 107.9 . . ?
C61 N5 H5A 109.2 . . ?
C61 N5 H5B 109.2 . . ?
C62 N5 H5A 109.2 . . ?
C62 N5 H5B 109.2 . . ?
C62 N5 C61 112.1(3) . . ?
H6A N6 H6B 108.3 . . ?
C63 N6 H6A 109.9 . . ?
C63 N6 H6B 109.9 . . ?
C63 N6 C64 109.0(5) . . ?
C64 N6 H6A 109.9 . . ?
C64 N6 H6B 109.9 . . ?
C66 N7 C65 117.3(4) . . ?
C67 N7 C65 120.3(3) . . ?
C67 N7 C66 122.4(3) . . ?
O1 C1 C2 116.6(2) . . ?
O2 C1 O1 124.5(3) . . ?
O2 C1 C2 118.9(2) . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 C7 119.0(2) . . ?
C7 C2 C1 119.6(2) . . ?
C2 C3 H3A 119.5 . . ?
C2 C3 C4 120.9(2) . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 C6 118.4(2) . . ?
C4 C5 C8 122.4(2) . . ?
C6 C5 C8 119.0(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C5 121.2(2) . . ?
C9 C8 C13 118.7(2) . . ?
C13 C8 C5 120.0(2) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C14 120.6(2) . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 C14 120.3(2) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(2) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C21 121.9(2) . . ?
C13 C12 C11 118.4(2) . . ?
C13 C12 C21 119.6(2) . . ?
C8 C13 H13 119.1 . . ?
C12 C13 C8 121.7(2) . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C10 120.9(2) . . ?
C15 C14 C20 118.0(2) . . ?
C20 C14 C10 121.1(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 121.1(2) . . ?
C16 C17 C19 118.6(2) . . ?
C19 C17 C18 120.4(2) . . ?
O3 C18 C17 116.1(2) . . ?
O4 C18 O3 125.3(2) . . ?
O4 C18 C17 118.6(2) . . ?
C17 C19 H19 119.6 . . ?
C20 C19 C17 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C14 C20 H20 119.6 . . ?
C19 C20 C14 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C12 121.1(2) . . ?
C27 C21 C12 120.9(2) . . ?
C27 C21 C22 117.9(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 121.4(2) . . ?
C26 C24 C23 119.4(2) . . ?
C26 C24 C25 119.2(2) . . ?
O5 C25 C24 117.1(2) . . ?
O6 C25 O5 123.1(2) . . ?
O6 C25 C24 119.7(2) . . ?
C24 C26 H26 119.8 . . ?
C27 C26 C24 120.5(2) . . ?
C27 C26 H26 119.8 . . ?
C21 C27 H27 119.5 . . ?
C26 C27 C21 121.0(2) . . ?
C26 C27 H27 119.5 . . ?
O7 C28 C29 116.5(3) . . ?
O8 C28 O7 124.3(3) . . ?
O8 C28 C29 119.3(3) . . ?
C30 C29 C28 120.9(2) . . ?
C34 C29 C28 119.8(2) . . ?
C34 C29 C30 119.3(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(2) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C35 121.5(2) . . ?
C33 C32 C31 118.2(2) . . ?
C33 C32 C35 120.3(2) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 C33 120.3(2) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C32 120.6(2) . . ?
C40 C35 C32 120.5(2) . . ?
C40 C35 C36 118.8(2) . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.2(2) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 119.0(2) . . ?
C36 C37 C41 119.7(2) . . ?
C38 C37 C41 121.2(2) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(2) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C40 118.7(2) . . ?
C38 C39 C48 120.1(2) . . ?
C40 C39 C48 121.2(2) . . ?
C35 C40 C39 121.3(2) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C42 C41 C37 121.5(2) . . ?
C42 C41 C47 117.9(2) . . ?
C47 C41 C37 120.6(2) . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.7(3) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C45 122.6(3) . . ?
C43 C44 C46 118.4(3) . . ?
C46 C44 C45 119.0(3) . . ?
O9 C45 C44 116.8(3) . . ?
O10 C45 O9 124.0(3) . . ?
O10 C45 C44 119.2(3) . . ?
C44 C46 H46 119.4 . . ?
C44 C46 C47 121.2(3) . . ?
C47 C46 H46 119.4 . . ?
C41 C47 H47 119.5 . . ?
C46 C47 C41 120.9(3) . . ?
C46 C47 H47 119.5 . . ?
C49 C48 C39 121.5(2) . . ?
C49 C48 C54 118.0(2) . . ?
C54 C48 C39 120.5(2) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.8(2) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.6(2) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 C52 119.6(2) . . ?
C50 C51 C53 119.2(2) . . ?
C53 C51 C52 121.1(2) . . ?
O11 C52 O12 123.3(3) . . ?
O11 C52 C51 119.7(2) . . ?
O12 C52 C51 117.0(2) . . ?
C51 C53 H53 119.8 . . ?
C54 C53 C51 120.4(2) . . ?
C54 C53 H53 119.8 . . ?
C48 C54 H54 119.5 . . ?
C53 C54 C48 120.9(2) . . ?
C53 C54 H54 119.5 . . ?
N1 C55 N2 110.8(3) . . ?
N1 C55 H55 124.6 . . ?
N2 C55 H55 124.6 . . ?
N2 C56 H56 127.0 . . ?
C57 C56 N2 106.0(3) . . ?
C57 C56 H56 127.0 . . ?
N1 C57 H57 125.2 . . ?
C56 C57 N1 109.6(3) . . ?
C56 C57 H57 125.2 . . ?
N3 C58 N4 110.2(3) . . ?
N3 C58 H58 124.9 . . ?
N4 C58 H58 124.9 . . ?
N4 C59 H59 126.7 . . ?
C60 C59 N4 106.5(3) . . ?
C60 C59 H59 126.7 . . ?
N3 C60 H60 125.6 . . ?
C59 C60 N3 108.7(3) . . ?
C59 C60 H60 125.6 . . ?
N5 C61 H61A 109.5 . . ?
N5 C61 H61B 109.5 . . ?
N5 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N5 C62 H62A 109.5 . . ?
N5 C62 H62B 109.5 . . ?
N5 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N6 C63 H63A 109.5 . . ?
N6 C63 H63B 109.5 . . ?
N6 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N6 C64 H64A 109.5 . . ?
N6 C64 H64B 109.5 . . ?
N6 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 H65A 109.5 . . ?
N7 C65 H65B 109.5 . . ?
N7 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N7 C66 H66A 109.5 . . ?
N7 C66 H66B 109.5 . . ?
N7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O13 C67 N7 124.8(4) . . ?
O13 C67 H67 117.6 . . ?
N7 C67 H67 117.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.996(2) . ?
Zn1 O7 1.9768(19) . ?
Zn1 O12 1.9802(19) 1_455 ?
Zn1 N1 2.005(3) . ?
Zn2 O3 1.9637(17) . ?
Zn2 O5 1.9668(18) 1_655 ?
Zn2 O9 2.029(2) 1_545 ?
Zn2 N3 2.040(2) . ?
O1 C1 1.268(3) . ?
O2 C1 1.251(4) . ?
O3 C18 1.269(3) . ?
O4 C18 1.245(3) . ?
O5 C25 1.277(3) . ?
O6 C25 1.239(3) . ?
O7 C28 1.264(4) . ?
O8 C28 1.251(4) . ?
O9 C45 1.246(4) . ?
O10 C45 1.239(4) . ?
O11 C52 1.232(4) . ?
O12 C52 1.284(3) . ?
O13 C67 1.238(5) . ?
N1 C55 1.306(4) . ?
N1 C57 1.375(4) . ?
N2 H2 0.8800 . ?
N2 C55 1.344(4) . ?
N2 C56 1.362(5) . ?
N3 H3 0.8800 . ?
N3 C58 1.318(4) . ?
N3 C60 1.376(4) . ?
N4 H4 0.8800 . ?
N4 C58 1.338(4) . ?
N4 C59 1.364(5) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C61 1.501(5) . ?
N5 C62 1.459(5) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C63 1.461(7) . ?
N6 C64 1.471(7) . ?
N7 C65 1.443(5) . ?
N7 C66 1.437(4) . ?
N7 C67 1.311(4) . ?
C1 C2 1.506(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.389(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.394(4) . ?
C4 H4A 0.9500 . ?
C4 C5 1.394(4) . ?
C5 C6 1.406(4) . ?
C5 C8 1.482(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(3) . ?
C8 C13 1.399(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(3) . ?
C10 C11 1.394(3) . ?
C10 C14 1.488(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.405(3) . ?
C12 C13 1.394(3) . ?
C12 C21 1.477(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(3) . ?
C14 C20 1.405(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(3) . ?
C17 C18 1.506(3) . ?
C17 C19 1.397(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(3) . ?
C21 C27 1.402(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(4) . ?
C24 C25 1.508(3) . ?
C24 C26 1.390(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.502(4) . ?
C29 C30 1.394(4) . ?
C29 C34 1.385(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(4) . ?
C32 C33 1.400(4) . ?
C32 C35 1.486(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(4) . ?
C35 C40 1.391(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.397(4) . ?
C37 C38 1.398(4) . ?
C37 C41 1.492(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(3) . ?
C39 C40 1.405(3) . ?
C39 C48 1.474(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(4) . ?
C41 C47 1.392(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.396(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(4) . ?
C44 C45 1.528(4) . ?
C44 C46 1.384(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.401(3) . ?
C48 C54 1.409(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.392(4) . ?
C51 C52 1.507(4) . ?
C51 C53 1.392(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.345(5) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.349(5) . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 -0.6(4) . . . . ?
Zn1 O1 C1 C2 179.98(17) . . . . ?
Zn1 O7 C28 O8 -1.7(4) . . . . ?
Zn1 O7 C28 C29 177.81(18) . . . . ?
Zn1 O12 C52 O11 4.2(4) 1_655 . . . ?
Zn1 O12 C52 C51 -174.8(2) 1_655 . . . ?
Zn1 N1 C55 N2 -160.7(2) . . . . ?
Zn1 N1 C57 C56 162.3(3) . . . . ?
Zn2 O3 C18 O4 4.4(4) . . . . ?
Zn2 O3 C18 C17 -177.24(15) . . . . ?
Zn2 O5 C25 O6 -4.0(3) 1_455 . . . ?
Zn2 O5 C25 C24 176.73(18) 1_455 . . . ?
Zn2 O9 C45 O10 -0.2(4) 1_565 . . . ?
Zn2 O9 C45 C44 -177.49(19) 1_565 . . . ?
Zn2 N3 C58 N4 177.09(18) . . . . ?
Zn2 N3 C60 C59 -176.9(2) . . . . ?
O1 C1 C2 C3 20.6(4) . . . . ?
O1 C1 C2 C7 -161.4(3) . . . . ?
O2 C1 C2 C3 -158.9(3) . . . . ?
O2 C1 C2 C7 19.2(4) . . . . ?
O7 C28 C29 C30 3.1(4) . . . . ?
O7 C28 C29 C34 -177.4(3) . . . . ?
O8 C28 C29 C30 -177.4(3) . . . . ?
O8 C28 C29 C34 2.1(4) . . . . ?
N2 C56 C57 N1 -1.2(5) . . . . ?
N4 C59 C60 N3 0.7(4) . . . . ?
C1 C2 C3 C4 176.2(2) . . . . ?
C1 C2 C7 C6 -178.1(2) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C3 C2 C7 C6 0.1(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C3 C4 C5 C8 -176.2(2) . . . . ?
C4 C5 C6 C7 -1.9(4) . . . . ?
C4 C5 C8 C9 34.2(3) . . . . ?
C4 C5 C8 C13 -150.4(2) . . . . ?
C5 C6 C7 C2 1.8(4) . . . . ?
C5 C8 C9 C10 173.3(2) . . . . ?
C5 C8 C13 C12 -173.4(2) . . . . ?
C6 C5 C8 C9 -142.1(2) . . . . ?
C6 C5 C8 C13 33.3(3) . . . . ?
C7 C2 C3 C4 -1.8(4) . . . . ?
C8 C5 C6 C7 174.6(2) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C8 C9 C10 C14 -177.6(2) . . . . ?
C9 C8 C13 C12 2.1(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C9 C10 C14 C15 -147.7(2) . . . . ?
C9 C10 C14 C20 34.2(3) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C10 C11 C12 C21 -178.7(2) . . . . ?
C10 C14 C15 C16 -178.8(2) . . . . ?
C10 C14 C20 C19 179.3(2) . . . . ?
C11 C10 C14 C15 33.8(3) . . . . ?
C11 C10 C14 C20 -144.4(2) . . . . ?
C11 C12 C13 C8 -0.8(3) . . . . ?
C11 C12 C21 C22 40.5(3) . . . . ?
C11 C12 C21 C27 -142.2(2) . . . . ?
C12 C21 C22 C23 175.7(2) . . . . ?
C12 C21 C27 C26 -177.0(2) . . . . ?
C13 C8 C9 C10 -2.1(3) . . . . ?
C13 C12 C21 C22 -137.8(2) . . . . ?
C13 C12 C21 C27 39.5(3) . . . . ?
C14 C10 C11 C12 178.9(2) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C14 C20 C19 1.1(4) . . . . ?
C15 C16 C17 C18 -179.8(2) . . . . ?
C15 C16 C17 C19 0.4(4) . . . . ?
C16 C17 C18 O3 -4.3(3) . . . . ?
C16 C17 C18 O4 174.2(2) . . . . ?
C16 C17 C19 C20 0.1(4) . . . . ?
C17 C19 C20 C14 -0.9(4) . . . . ?
C18 C17 C19 C20 -179.8(2) . . . . ?
C19 C17 C18 O3 175.6(2) . . . . ?
C19 C17 C18 O4 -5.9(4) . . . . ?
C20 C14 C15 C16 -0.6(4) . . . . ?
C21 C12 C13 C8 177.5(2) . . . . ?
C21 C22 C23 C24 1.9(4) . . . . ?
C22 C21 C27 C26 0.3(4) . . . . ?
C22 C23 C24 C25 -179.9(2) . . . . ?
C22 C23 C24 C26 -1.0(4) . . . . ?
C23 C24 C25 O5 20.9(4) . . . . ?
C23 C24 C25 O6 -158.4(3) . . . . ?
C23 C24 C26 C27 -0.3(4) . . . . ?
C24 C26 C27 C21 0.6(4) . . . . ?
C25 C24 C26 C27 178.6(2) . . . . ?
C26 C24 C25 O5 -158.0(3) . . . . ?
C26 C24 C25 O6 22.7(4) . . . . ?
C27 C21 C22 C23 -1.6(4) . . . . ?
C28 C29 C30 C31 180.0(2) . . . . ?
C28 C29 C34 C33 179.7(2) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C30 C29 C34 C33 -0.8(4) . . . . ?
C30 C31 C32 C33 0.1(4) . . . . ?
C30 C31 C32 C35 -177.8(2) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C31 C32 C35 C36 -147.5(2) . . . . ?
C31 C32 C35 C40 35.3(3) . . . . ?
C32 C33 C34 C29 0.8(4) . . . . ?
C32 C35 C36 C37 -175.4(2) . . . . ?
C32 C35 C40 C39 176.8(2) . . . . ?
C33 C32 C35 C36 34.6(3) . . . . ?
C33 C32 C35 C40 -142.6(2) . . . . ?
C34 C29 C30 C31 0.5(4) . . . . ?
C35 C32 C33 C34 177.5(2) . . . . ?
C35 C36 C37 C38 -2.1(4) . . . . ?
C35 C36 C37 C41 174.1(2) . . . . ?
C36 C35 C40 C39 -0.4(4) . . . . ?
C36 C37 C38 C39 0.9(4) . . . . ?
C36 C37 C41 C42 -139.1(3) . . . . ?
C36 C37 C41 C47 38.0(3) . . . . ?
C37 C38 C39 C40 0.6(3) . . . . ?
C37 C38 C39 C48 177.9(2) . . . . ?
C37 C41 C42 C43 175.6(2) . . . . ?
C37 C41 C47 C46 -178.1(3) . . . . ?
C38 C37 C41 C42 37.1(3) . . . . ?
C38 C37 C41 C47 -145.9(3) . . . . ?
C38 C39 C40 C35 -0.8(4) . . . . ?
C38 C39 C48 C49 37.2(3) . . . . ?
C38 C39 C48 C54 -138.9(2) . . . . ?
C39 C48 C49 C50 -175.5(2) . . . . ?
C39 C48 C54 C53 173.1(2) . . . . ?
C40 C35 C36 C37 1.9(4) . . . . ?
C40 C39 C48 C49 -145.6(2) . . . . ?
C40 C39 C48 C54 38.3(3) . . . . ?
C41 C37 C38 C39 -175.3(2) . . . . ?
C41 C42 C43 C44 2.8(4) . . . . ?
C42 C41 C47 C46 -0.9(4) . . . . ?
C42 C43 C44 C45 176.7(2) . . . . ?
C42 C43 C44 C46 -1.4(4) . . . . ?
C43 C44 C45 O9 37.0(4) . . . . ?
C43 C44 C45 O10 -140.5(3) . . . . ?
C43 C44 C46 C47 -1.1(4) . . . . ?
C44 C46 C47 C41 2.3(5) . . . . ?
C45 C44 C46 C47 -179.3(3) . . . . ?
C46 C44 C45 O9 -144.9(3) . . . . ?
C46 C44 C45 O10 37.7(4) . . . . ?
C47 C41 C42 C43 -1.5(4) . . . . ?
C48 C39 C40 C35 -178.0(2) . . . . ?
C48 C49 C50 C51 2.1(4) . . . . ?
C49 C48 C54 C53 -3.1(4) . . . . ?
C49 C50 C51 C52 179.3(2) . . . . ?
C49 C50 C51 C53 -2.6(4) . . . . ?
C50 C51 C52 O11 15.7(4) . . . . ?
C50 C51 C52 O12 -165.2(3) . . . . ?
C50 C51 C53 C54 0.2(4) . . . . ?
C51 C53 C54 C48 2.7(4) . . . . ?
C52 C51 C53 C54 178.3(2) . . . . ?
C53 C51 C52 O11 -162.4(3) . . . . ?
C53 C51 C52 O12 16.7(4) . . . . ?
C54 C48 C49 C50 0.7(4) . . . . ?
C55 N1 C57 C56 0.7(4) . . . . ?
C55 N2 C56 C57 1.3(4) . . . . ?
C56 N2 C55 N1 -0.9(4) . . . . ?
C57 N1 C55 N2 0.2(4) . . . . ?
C58 N3 C60 C59 -1.5(4) . . . . ?
C58 N4 C59 C60 0.3(4) . . . . ?
C59 N4 C58 N3 -1.3(3) . . . . ?
C60 N3 C58 N4 1.7(3) . . . . ?
C65 N7 C67 O13 -1.0(6) . . . . ?
C66 N7 C67 O13 177.8(3) . . . . ?
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 0.000 0.000 0.000 28.4 4.7 '2 ?'
2 -0.833 0.250 0.117 707.7 177.7 '2 DMF,6 MeOH'
3 0.479 0.750 0.529 707.7 178.0 '2 DMF,6 MeOH'
4 0.500 0.500 0.500 28.4 4.7 '2 ?'
