#------------------------------------------------------------------------------
#$Date: 2023-03-18 01:56:06 +0200 (Sat, 18 Mar 2023) $
#$Revision: 281938 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712650.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_7712650
loop_
_publ_author_name
'Zhu, Zi-Yi'
'Wang, Zirui'
'Li, Qiao-Hong'
'Ma, Zhi-Zhou'
'Wang, Fei'
'Zhang, Jian'
_publ_section_title
;
 Porphyrin Metal-Organic Frameworks with Bilayer and Pillar-layered
 Frameworks for Third-order Nonlinear Optical Properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00440F
_journal_year                    2023
_chemical_formula_moiety         'C60 H40 N6 O11 Zn3, C4 H8 O2'
_chemical_formula_sum            'C64 H48 N6 O13 Zn3'
_chemical_formula_weight         1305.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-08
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-01-09 deposited with the CCDC.	2023-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                118.127(4)
_cell_angle_beta                 90.188(3)
_cell_angle_gamma                108.145(3)
_cell_formula_units_Z            2
_cell_length_a                   16.6123(5)
_cell_length_b                   16.6936(6)
_cell_length_c                   16.7212(6)
_cell_measurement_reflns_used    12636
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.9050
_cell_measurement_theta_min      2.7880
_cell_volume                     3823.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  29.00   1.00    1.00    --  -41.54  57.00 150.00   92
  2  ω   -113.00 -17.00   1.00    1.00    --  -41.54 -57.00   0.00   96
  3  ω      8.00  61.00   1.00    1.00    --   41.54 -99.00-150.00   53
  4  ω     82.00 113.00   1.00    1.00    --   41.54  38.00  60.00   31
  5  ω     56.00  82.00   1.00    1.00    --   41.54 -99.00 -90.00   26
  6  ω     20.00  83.00   1.00    1.00    --   41.54  57.00 -60.00   63
  7  ω     49.00 109.00   1.00    1.00    --  108.23-111.00-150.00   60
  8  ω     34.00 110.00   1.00    1.00    --  108.23 -30.00-150.00   76
  9  ω    109.00 159.00   1.00    1.00    --  108.23 111.00 150.00   50
 10  ω     62.00  87.00   1.00    1.00    --  108.23 178.00  30.00   25
 11  ω     99.00 124.00   1.00    1.00    --  108.23 178.00  30.00   25
 12  ω     56.00 109.00   1.00    1.00    --  108.23-111.00   0.00   53
 13  ω     99.00 141.00   1.00    1.00    --  108.23 -77.00 120.00   42
 14  ω     40.00 109.00   1.00    1.00    --  108.23-111.00 120.00   69
 15  ω    109.00 135.00   1.00    1.00    --  108.23  77.00 -60.00   26
 16  ω    106.00 177.00   1.00    1.00    --  108.23 111.00 120.00   71
 17  ω     67.00  97.00   1.00    1.00    --  108.23-111.00  60.00   30
 18  ω     61.00 103.00   1.00    1.00    --  108.23-111.00 -60.00   42
 19  ω     84.00 168.00   1.00    1.00    --  108.23  45.00-120.00   84
 20  ω     53.00  79.00   1.00    1.00    --  108.23 -77.00 120.00   26
 21  ω    111.00 166.00   1.00    1.00    --  108.23 111.00-180.00   55
 22  ω     33.00 136.00   1.00    1.00    --  108.23 -30.00  60.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0785816000
_diffrn_orient_matrix_UB_12      -0.0477949000
_diffrn_orient_matrix_UB_13      -0.0771045000
_diffrn_orient_matrix_UB_21      -0.0602832000
_diffrn_orient_matrix_UB_22      0.0061294000
_diffrn_orient_matrix_UB_23      0.0708284000
_diffrn_orient_matrix_UB_31      0.0054798000
_diffrn_orient_matrix_UB_32      0.1010233000
_diffrn_orient_matrix_UB_33      0.0177149000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28712
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.036
_diffrn_reflns_theta_min         2.845
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         15324
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.799
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0547
_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)+(0.0966P)²+18.6490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12699
_reflns_number_total             15324
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00440f2.cif
_cod_data_source_block           zzy-7-2-2
_cod_database_code               7712650
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Zn C N O'
_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   0.860
_shelx_estimated_absorpt_t_min   0.860
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O4-H4B
 0.856 with sigma of 0.02
3.a Riding coordinates:
 O4(H4A,H4B)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C57(H57A,H57B), C29(H29A,H29B), C59(H59A,H59B), C15(H15A,H15B),
 C61(H61A,H61B), C31(H31A,H31B), C63(H63A,H63B)
3.c Aromatic/amide H refined with riding coordinates:
 N5(H5), C14(H14), C20(H20), C26(H26), C36(H36), C40(H40), C44(H44), C46(H46),
 C50(H50), C54(H54), C58(H58), C60(H60), C62(H62), C64(H64), C9(H9), C39(H39),
 C5(H5A), C21(H21), C43(H43), C11(H11), C45(H45), C47(H47), C3(H3), C49(H49),
 C25(H25), C51(H51), C13(H13), C53(H53), C27(H27), C55(H55)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-06-27
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.244
_oxdiff_exptl_absorpt_empirical_full_min 0.735
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 1.02208(2) 0.57422(3) 0.90414(3) 0.01254(10) Uani 1 1 d . . . . .
Zn3 Zn 0.08656(2) 0.78736(3) -0.00611(3) 0.01289(10) Uani 1 1 d . . . . .
Zn2 Zn 0.55537(2) 0.68507(3) 0.45468(3) 0.01507(11) Uani 1 1 d . . . . .
O1 O 0.96436(14) 0.61799(16) 0.02176(15) 0.0181(4) Uani 1 1 d . . . . .
O3 O 1.00190(14) 0.74189(16) 0.87946(15) 0.0192(5) Uani 1 1 d . . . . .
O4 O 0.98060(14) 0.43305(16) 0.86054(16) 0.0196(5) Uani 1 1 d D . . . .
H4A H 1.0073 0.4223 0.8962 0.029 Uiso 1 1 d R U . . .
H4B H 0.9279 0.4137 0.8661 0.029 Uiso 1 1 d DR U . . .
O6 O 0.09976(14) 0.58738(16) 0.81527(15) 0.0198(5) Uani 1 1 d . . . . .
O8 O 0.97514(14) 0.76807(16) 0.05445(16) 0.0190(5) Uani 1 1 d . . . . .
O10 O 0.17292(14) 0.74650(16) 0.90948(15) 0.0200(5) Uani 1 1 d . . . . .
O11 O 0.14857(14) 0.76988(16) 0.08729(15) 0.0187(4) Uani 1 1 d . . . . .
O5 O 0.92868(14) 0.58648(16) 0.83843(16) 0.0198(5) Uani 1 1 d . . . . .
O2 O 0.12644(14) 0.61194(16) -0.00574(15) 0.0182(4) Uani 1 1 d . . . . .
N1 N 0.42948(15) 0.67675(19) 0.45125(17) 0.0143(5) Uani 1 1 d . . . . .
O7 O 0.61593(17) 0.84588(18) 0.54973(17) 0.0274(5) Uani 1 1 d . . . . .
N4 N 0.67323(16) 0.66975(19) 0.44385(18) 0.0157(5) Uani 1 1 d . . . . .
N6 N 0.54579(17) 0.64960(19) 0.55720(17) 0.0160(5) Uani 1 1 d . . . . .
N3 N 0.55402(17) 0.6907(2) 0.33467(18) 0.0179(5) Uani 1 1 d . . . . .
N2 N 0.13905(17) 0.93042(19) 0.03806(18) 0.0170(5) Uani 1 1 d . . . . .
N5 N 0.1671(2) 1.0813(2) 0.0661(2) 0.0251(6) Uani 1 1 d . . . . .
H5 H 0.1588 1.1314 0.0702 0.030 Uiso 1 1 calc R U . . .
C1 C 0.4786(2) 0.6434(2) 0.6034(2) 0.0177(6) Uani 1 1 d . . . . .
O13 O 0.8293(3) 0.0072(2) 0.6392(2) 0.0537(9) Uani 1 1 d . . . . .
C4 C 0.4035(2) 0.6595(2) 0.5882(2) 0.0180(6) Uani 1 1 d . . . . .
O9 O 0.5398(2) 0.9880(2) 0.6015(3) 0.0546(9) Uani 1 1 d . . . . .
C6 C 0.7222(2) 0.6642(2) 0.5060(2) 0.0176(6) Uani 1 1 d . . . . .
C8 C 0.6203(2) 0.6940(3) 0.2865(2) 0.0208(6) Uani 1 1 d . . . . .
C10 C 0.6922(2) 0.6491(2) 0.5784(2) 0.0169(6) Uani 1 1 d . . . . .
C12 C 0.3819(2) 0.6886(2) 0.3926(2) 0.0167(6) Uani 1 1 d . . . . .
C14 C 0.8063(2) 0.6712(2) 0.4816(2) 0.0215(7) Uani 1 1 d . . . . .
H14 H 0.8519 0.6704 0.5134 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7622(2) 0.6908(2) 0.2443(2) 0.0183(6) Uani 1 1 d . . . . .
C18 C 0.3804(2) 0.6747(2) 0.5175(2) 0.0175(6) Uani 1 1 d . . . . .
C20 C 0.8060(2) 0.5721(2) 0.7130(2) 0.0194(6) Uani 1 1 d . . . . .
H20 H 0.7984 0.5179 0.7192 0.023 Uiso 1 1 calc R U . . .
C22 C 0.94434(19) 0.6929(2) 0.0629(2) 0.0164(6) Uani 1 1 d . . . . .
C24 C 0.3437(2) 0.6965(2) 0.2533(2) 0.0186(6) Uani 1 1 d . . . . .
C26 C 0.2241(2) 0.6083(2) 0.1268(2) 0.0195(6) Uani 1 1 d . . . . .
H26 H 0.1839 0.5495 0.0822 0.023 Uiso 1 1 calc R U . . .
C28 C 0.6092(2) 0.6379(2) 0.5987(2) 0.0175(6) Uani 1 1 d . . . . .
C30 C 0.8773(2) 0.6568(2) 0.7649(2) 0.0183(6) Uani 1 1 d . . . . .
C32 C 0.8797(2) 0.6921(2) 0.1250(2) 0.0172(6) Uani 1 1 d . . . . .
C34 C 0.3421(2) 0.6609(2) 0.6541(2) 0.0184(6) Uani 1 1 d . . . . .
C36 C 0.2826(2) 0.6101(2) 0.1875(2) 0.0238(7) Uani 1 1 d . . . . .
H36 H 0.2807 0.5521 0.1838 0.029 Uiso 1 1 calc R U . . .
C38 C 0.2258(2) 0.6957(2) 0.1331(2) 0.0165(6) Uani 1 1 d . . . . .
C40 C 0.2853(2) 0.7827(2) 0.2013(2) 0.0200(6) Uani 1 1 d . . . . .
H40 H 0.2855 0.8411 0.2076 0.024 Uiso 1 1 calc R U . . .
C42 C 0.7565(2) 0.6492(2) 0.6414(2) 0.0168(6) Uani 1 1 d . . . . .
C44 C 0.7811(2) 0.6078(3) 0.1883(2) 0.0216(7) Uani 1 1 d . . . . .
H44 H 0.7546 0.5515 0.1912 0.026 Uiso 1 1 calc R U . . .
C46 C 0.3018(2) 0.6878(3) 0.4989(2) 0.0223(7) Uani 1 1 d . . . . .
H46 H 0.2584 0.6910 0.5341 0.027 Uiso 1 1 calc R U . . .
C48 C 0.94037(19) 0.6618(2) 0.8334(2) 0.0164(6) Uani 1 1 d . . . . .
C50 C 0.8388(2) 0.6078(2) 0.1284(2) 0.0198(6) Uani 1 1 d . . . . .
H50 H 0.8500 0.5515 0.0907 0.024 Uiso 1 1 calc R U . . .
C52 C 0.6994(2) 0.6885(2) 0.3077(2) 0.0177(6) Uani 1 1 d . . . . .
C54 C 0.8888(2) 0.7363(2) 0.7534(2) 0.0188(6) Uani 1 1 d . . . . .
H54 H 0.9371 0.7923 0.7865 0.023 Uiso 1 1 calc R U . . .
C56 C 0.4079(2) 0.6946(2) 0.3149(2) 0.0189(6) Uani 1 1 d . . . . .
C58 C 0.3022(2) 0.6944(2) 0.4239(2) 0.0228(7) Uani 1 1 d . . . . .
H58 H 0.2586 0.7016 0.3958 0.027 Uiso 1 1 calc R U . . .
C60 C 0.7460(2) 0.5687(2) 0.6518(2) 0.0207(6) Uani 1 1 d . . . . .
H60 H 0.6986 0.5121 0.6176 0.025 Uiso 1 1 calc R U . . .
C62 C 0.5954(2) 0.7019(3) 0.2077(2) 0.0277(8) Uani 1 1 d . . . . .
H62 H 0.6286 0.7051 0.1639 0.033 Uiso 1 1 calc R U . . .
C64 C 0.8076(2) 0.6789(2) 0.4072(2) 0.0221(7) Uani 1 1 d . . . . .
H64 H 0.8538 0.6838 0.3763 0.027 Uiso 1 1 calc R U . . .
C2 C 0.2260(2) 0.6639(2) 0.7753(2) 0.0179(6) Uani 1 1 d . . . . .
C33 C 0.2278(2) 0.9831(2) 0.0719(2) 0.0220(7) Uani 1 1 d . . . . .
C17 C 0.7235(2) 0.6785(2) 0.3816(2) 0.0183(6) Uani 1 1 d . . . . .
O12 O 0.9466(2) -0.0721(3) 0.6646(3) 0.0643(10) Uani 1 1 d . . . . .
C35 C 0.16161(19) 0.6659(2) 0.8382(2) 0.0162(6) Uani 1 1 d . . . . .
C9 C 0.8291(2) 0.7330(2) 0.6927(2) 0.0198(6) Uani 1 1 d . . . . .
H9 H 0.8373 0.7871 0.6861 0.024 Uiso 1 1 calc R U . . .
C37 C 0.1062(2) 0.9929(2) 0.0353(2) 0.0216(7) Uani 1 1 d . . . . .
C19 C 0.1625(2) 0.6928(2) 0.0666(2) 0.0157(6) Uani 1 1 d . . . . .
C39 C 0.8613(2) 0.7757(3) 0.1805(2) 0.0226(7) Uani 1 1 d . . . . .
H39 H 0.8880 0.8321 0.1779 0.027 Uiso 1 1 calc R U . . .
C5 C 0.4981(2) 0.6225(3) 0.6742(2) 0.0236(7) Uani 1 1 d . . . . .
H5A H 0.4621 0.6126 0.7137 0.028 Uiso 1 1 calc R U . . .
C41 C 0.4888(2) 0.6965(2) 0.2896(2) 0.0203(6) Uani 1 1 d . . . . .
C21 C 0.8030(2) 0.7747(3) 0.2396(2) 0.0239(7) Uani 1 1 d . . . . .
H21 H 0.7912 0.8306 0.2766 0.029 Uiso 1 1 calc R U . . .
C43 C 0.5142(2) 0.7036(3) 0.2106(2) 0.0294(8) Uani 1 1 d . . . . .
H43 H 0.4813 0.7085 0.1692 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3450(2) 0.7832(3) 0.2606(2) 0.0241(7) Uani 1 1 d . . . . .
H11 H 0.3857 0.8417 0.3051 0.029 Uiso 1 1 calc R U . . .
C45 C 0.0149(2) 0.9678(3) 0.0033(3) 0.0307(8) Uani 1 1 d . . . . .
H45 H -0.0237 0.9063 -0.0128 0.037 Uiso 1 1 calc R U . . .
C23 C 0.2445(2) 1.0778(3) 0.0898(3) 0.0264(7) Uani 1 1 d . . . . .
C47 C 0.5787(2) 0.6200(3) 0.6721(2) 0.0223(7) Uani 1 1 d . . . . .
H47 H 0.6090 0.6089 0.7105 0.027 Uiso 1 1 calc R U . . .
C3 C 0.2939(2) 0.9533(3) 0.0851(3) 0.0291(8) Uani 1 1 d . . . . .
H3 H 0.2832 0.8901 0.0727 0.035 Uiso 1 1 calc R U . . .
C49 C 0.2204(3) 0.5781(3) 0.6985(3) 0.0344(9) Uani 1 1 d . . . . .
H49 H 0.1780 0.5203 0.6871 0.041 Uiso 1 1 calc R U . . .
C25 C 0.2776(3) 0.5770(3) 0.6377(3) 0.0388(10) Uani 1 1 d . . . . .
H25 H 0.2720 0.5186 0.5852 0.047 Uiso 1 1 calc R U . . .
C51 C 0.3274(3) 1.1477(3) 0.1238(3) 0.0407(10) Uani 1 1 d . . . . .
H51 H 0.3385 1.2109 0.1360 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3502(3) 0.7463(3) 0.7333(3) 0.0382(10) Uani 1 1 d . . . . .
H13 H 0.3947 0.8033 0.7463 0.046 Uiso 1 1 calc R U . . .
C53 C 0.3760(3) 1.0225(3) 0.1177(3) 0.0400(10) Uani 1 1 d . . . . .
H53 H 0.4221 1.0052 0.1262 0.048 Uiso 1 1 calc R U . . .
C27 C 0.2925(3) 0.7484(3) 0.7941(3) 0.0411(11) Uani 1 1 d . . . . .
H27 H 0.2987 0.8065 0.8472 0.049 Uiso 1 1 calc R U . . .
C55 C 0.3914(3) 1.1182(3) 0.1382(4) 0.0450(11) Uani 1 1 d . . . . .
H55 H 0.4472 1.1632 0.1624 0.054 Uiso 1 1 calc R U . . .
C7 C 0.5215(3) 0.9241(3) 0.6375(4) 0.0493(12) Uani 1 1 d . . . . .
H7A H 0.4709 0.8675 0.5992 0.059 Uiso 1 1 calc R U . . .
H7B H 0.5091 0.9564 0.6991 0.059 Uiso 1 1 calc R U . . .
C57 C 0.8408(4) 0.0008(4) 0.7200(3) 0.0506(12) Uani 1 1 d . . . . .
H57A H 0.7986 -0.0590 0.7118 0.061 Uiso 1 1 calc R U . . .
H57B H 0.8312 0.0546 0.7718 0.061 Uiso 1 1 calc R U . . .
C29 C 0.5969(3) 0.8922(3) 0.6409(3) 0.0417(10) Uani 1 1 d . . . . .
H29A H 0.6468 0.9482 0.6819 0.050 Uiso 1 1 calc R U . . .
H29B H 0.5827 0.8473 0.6644 0.050 Uiso 1 1 calc R U . . .
C59 C 0.5604(4) 0.9417(4) 0.5107(4) 0.0547(13) Uani 1 1 d . . . . .
H59A H 0.5744 0.9864 0.4870 0.066 Uiso 1 1 calc R U . . .
H59B H 0.5110 0.8852 0.4692 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6356(3) 0.9111(3) 0.5150(3) 0.0415(10) Uani 1 1 d . . . . .
H15A H 0.6493 0.8799 0.4539 0.050 Uiso 1 1 calc R U . . .
H15B H 0.6856 0.9679 0.5546 0.050 Uiso 1 1 calc R U . . .
C61 C 0.9285(4) 0.0027(4) 0.7405(4) 0.0604(14) Uani 1 1 d . . . . .
H61A H 0.9705 0.0651 0.7550 0.072 Uiso 1 1 calc R U . . .
H61B H 0.9331 -0.0053 0.7940 0.072 Uiso 1 1 calc R U . . .
C31 C 0.9338(4) -0.0665(4) 0.5828(4) 0.0643(16) Uani 1 1 d . . . . .
H31A H 0.9441 -0.1200 0.5311 0.077 Uiso 1 1 calc R U . . .
H31B H 0.9748 -0.0063 0.5906 0.077 Uiso 1 1 calc R U . . .
C63 C 0.8448(4) -0.0708(4) 0.5628(4) 0.0613(15) Uani 1 1 d . . . . .
H63A H 0.8377 -0.0660 0.5078 0.074 Uiso 1 1 calc R U . . .
H63B H 0.8036 -0.1324 0.5517 0.074 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 Zn3 75.71(6) 1_556 1_656 ?
O4 Zn1 Zn3 172.31(7) . 1_656 ?
O4 Zn1 O1 98.34(9) . 1_556 ?
O4 Zn1 O6 103.09(9) . 1_655 ?
O4 Zn1 O5 102.49(9) . . ?
O4 Zn1 O2 96.77(9) . 1_656 ?
O6 Zn1 Zn3 82.57(7) 1_655 1_656 ?
O6 Zn1 O1 158.15(9) 1_655 1_556 ?
O6 Zn1 O2 89.28(9) 1_655 1_656 ?
O5 Zn1 Zn3 82.45(7) . 1_656 ?
O5 Zn1 O1 88.84(9) . 1_556 ?
O5 Zn1 O6 90.66(9) . 1_655 ?
O5 Zn1 O2 160.23(9) . 1_656 ?
O2 Zn1 Zn3 77.94(6) 1_656 1_656 ?
O2 Zn1 O1 83.97(9) 1_656 1_556 ?
O3 Zn3 Zn1 75.45(6) 1_454 1_454 ?
O3 Zn3 O8 84.75(9) 1_454 1_455 ?
O3 Zn3 O10 88.31(9) 1_454 1_554 ?
O3 Zn3 O11 155.15(9) 1_454 . ?
O8 Zn3 Zn1 81.56(6) 1_455 1_454 ?
O10 Zn3 Zn1 75.42(6) 1_554 1_454 ?
O10 Zn3 O8 156.95(9) 1_554 1_455 ?
O11 Zn3 Zn1 79.87(6) . 1_454 ?
O11 Zn3 O8 88.86(9) . 1_455 ?
O11 Zn3 O10 88.27(9) . 1_554 ?
N2 Zn3 Zn1 171.15(8) . 1_454 ?
N2 Zn3 O3 100.85(10) . 1_454 ?
N2 Zn3 O8 106.30(10) . 1_455 ?
N2 Zn3 O10 96.59(10) . 1_554 ?
N2 Zn3 O11 103.99(10) . . ?
N1 Zn2 O7 97.35(10) . . ?
N1 Zn2 N6 89.56(10) . . ?
N1 Zn2 N3 89.09(10) . . ?
N4 Zn2 N1 170.78(10) . . ?
N4 Zn2 O7 91.87(10) . . ?
N4 Zn2 N6 89.69(10) . . ?
N4 Zn2 N3 89.80(10) . . ?
N6 Zn2 O7 95.45(10) . . ?
N3 Zn2 O7 96.15(10) . . ?
N3 Zn2 N6 168.40(11) . . ?
C22 O1 Zn1 128.22(19) . 1_554 ?
C48 O3 Zn3 128.5(2) . 1_656 ?
Zn1 O4 H4A 109.8 . . ?
Zn1 O4 H4B 109.9 . . ?
H4A O4 H4B 104.1 . . ?
C35 O6 Zn1 121.4(2) . 1_455 ?
C22 O8 Zn3 119.78(19) . 1_655 ?
C35 O10 Zn3 128.5(2) . 1_556 ?
C19 O11 Zn3 123.0(2) . . ?
C48 O5 Zn1 121.1(2) . . ?
C19 O2 Zn1 127.1(2) . 1_454 ?
C12 N1 Zn2 127.2(2) . . ?
C12 N1 C18 106.0(2) . . ?
C18 N1 Zn2 126.0(2) . . ?
C29 O7 Zn2 121.6(2) . . ?
C15 O7 Zn2 121.0(2) . . ?
C15 O7 C29 109.8(3) . . ?
C6 N4 Zn2 126.2(2) . . ?
C17 N4 Zn2 126.2(2) . . ?
C17 N4 C6 106.9(3) . . ?
C1 N6 Zn2 126.3(2) . . ?
C1 N6 C28 107.0(3) . . ?
C28 N6 Zn2 126.4(2) . . ?
C8 N3 Zn2 126.2(2) . . ?
C8 N3 C41 106.7(3) . . ?
C41 N3 Zn2 127.1(2) . . ?
C33 N2 Zn3 122.5(2) . . ?
C37 N2 Zn3 131.8(2) . . ?
C37 N2 C33 105.4(3) . . ?
C37 N5 H5 125.8 . . ?
C37 N5 C23 108.3(3) . . ?
C23 N5 H5 125.8 . . ?
N6 C1 C4 125.6(3) . . ?
N6 C1 C5 109.8(3) . . ?
C4 C1 C5 124.5(3) . . ?
C57 O13 C63 109.8(4) . . ?
C1 C4 C34 117.2(3) . . ?
C18 C4 C1 126.1(3) . . ?
C18 C4 C34 116.7(3) . . ?
C7 O9 C59 110.1(3) . . ?
N4 C6 C10 124.6(3) . . ?
N4 C6 C14 108.7(3) . . ?
C10 C6 C14 126.6(3) . . ?
N3 C8 C52 125.8(3) . . ?
N3 C8 C62 109.4(3) . . ?
C52 C8 C62 124.7(3) . . ?
C6 C10 C42 116.7(3) . . ?
C28 C10 C6 126.1(3) . . ?
C28 C10 C42 117.2(3) . . ?
N1 C12 C56 125.1(3) . . ?
N1 C12 C58 109.2(3) . . ?
C56 C12 C58 125.7(3) . . ?
C6 C14 H14 125.8 . . ?
C64 C14 C6 108.3(3) . . ?
C64 C14 H14 125.8 . . ?
C44 C16 C52 120.0(3) . . ?
C44 C16 C21 118.6(3) . . ?
C21 C16 C52 121.4(3) . . ?
N1 C18 C4 124.6(3) . . ?
N1 C18 C46 108.6(3) . . ?
C4 C18 C46 126.8(3) . . ?
C30 C20 H20 120.0 . . ?
C60 C20 H20 120.0 . . ?
C60 C20 C30 120.1(3) . . ?
O1 C22 O8 124.3(3) . . ?
O1 C22 C32 117.3(3) . . ?
O8 C22 C32 118.4(3) . . ?
C36 C24 C56 119.2(3) . . ?
C36 C24 C11 119.5(3) . . ?
C11 C24 C56 121.3(3) . . ?
C36 C26 H26 120.1 . . ?
C36 C26 C38 119.7(3) . . ?
C38 C26 H26 120.1 . . ?
N6 C28 C10 125.3(3) . . ?
N6 C28 C47 109.2(3) . . ?
C10 C28 C47 125.4(3) . . ?
C20 C30 C48 120.1(3) . . ?
C54 C30 C20 119.4(3) . . ?
C54 C30 C48 120.5(3) . . ?
C50 C32 C22 119.5(3) . . ?
C50 C32 C39 119.8(3) . . ?
C39 C32 C22 120.7(3) . . ?
C25 C34 C4 120.7(3) . . ?
C25 C34 C13 118.6(3) . . ?
C13 C34 C4 120.7(3) . . ?
C24 C36 C26 121.0(3) . . ?
C24 C36 H36 119.5 . . ?
C26 C36 H36 119.5 . . ?
C26 C38 C19 119.2(3) . . ?
C40 C38 C26 119.1(3) . . ?
C40 C38 C19 121.7(3) . . ?
C38 C40 H40 119.7 . . ?
C38 C40 C11 120.5(3) . . ?
C11 C40 H40 119.7 . . ?
C60 C42 C10 122.1(3) . . ?
C60 C42 C9 118.5(3) . . ?
C9 C42 C10 119.4(3) . . ?
C16 C44 H44 119.4 . . ?
C50 C44 C16 121.2(3) . . ?
C50 C44 H44 119.4 . . ?
C18 C46 H46 125.9 . . ?
C58 C46 C18 108.2(3) . . ?
C58 C46 H46 125.9 . . ?
O3 C48 C30 116.3(3) . . ?
O5 C48 O3 125.9(3) . . ?
O5 C48 C30 117.8(3) . . ?
C32 C50 C44 119.7(3) . . ?
C32 C50 H50 120.2 . . ?
C44 C50 H50 120.2 . . ?
C8 C52 C16 117.2(3) . . ?
C17 C52 C8 125.5(3) . . ?
C17 C52 C16 117.4(3) . . ?
C30 C54 H54 119.8 . . ?
C30 C54 C9 120.5(3) . . ?
C9 C54 H54 119.8 . . ?
C12 C56 C24 117.5(3) . . ?
C41 C56 C12 124.9(3) . . ?
C41 C56 C24 117.6(3) . . ?
C12 C58 H58 126.0 . . ?
C46 C58 C12 108.0(3) . . ?
C46 C58 H58 126.0 . . ?
C20 C60 H60 119.6 . . ?
C42 C60 C20 120.7(3) . . ?
C42 C60 H60 119.6 . . ?
C8 C62 H62 126.7 . . ?
C43 C62 C8 106.6(3) . . ?
C43 C62 H62 126.7 . . ?
C14 C64 H64 126.3 . . ?
C14 C64 C17 107.5(3) . . ?
C17 C64 H64 126.3 . . ?
C49 C2 C35 120.6(3) . . ?
C49 C2 C27 119.0(3) . . ?
C27 C2 C35 120.4(3) . . ?
C23 C33 N2 108.3(3) . . ?
C3 C33 N2 130.3(3) . . ?
C3 C33 C23 121.3(3) . . ?
N4 C17 C52 125.9(3) . . ?
N4 C17 C64 108.6(3) . . ?
C52 C17 C64 125.5(3) . . ?
C61 O12 C31 110.6(4) . . ?
O6 C35 C2 117.7(3) . . ?
O10 C35 O6 125.2(3) . . ?
O10 C35 C2 117.1(3) . . ?
C42 C9 H9 119.6 . . ?
C54 C9 C42 120.8(3) . . ?
C54 C9 H9 119.6 . . ?
N2 C37 N5 111.7(3) . . ?
N2 C37 C45 123.7(3) . . ?
N5 C37 C45 124.6(3) . . ?
O11 C19 C38 118.3(3) . . ?
O2 C19 O11 125.1(3) . . ?
O2 C19 C38 116.6(3) . . ?
C32 C39 H39 120.0 . . ?
C21 C39 C32 120.1(3) . . ?
C21 C39 H39 120.0 . . ?
C1 C5 H5A 126.5 . . ?
C47 C5 C1 106.9(3) . . ?
C47 C5 H5A 126.5 . . ?
N3 C41 C56 125.9(3) . . ?
N3 C41 C43 110.1(3) . . ?
C56 C41 C43 124.0(3) . . ?
C16 C21 H21 119.6 . . ?
C39 C21 C16 120.7(3) . . ?
C39 C21 H21 119.6 . . ?
C62 C43 C41 107.2(3) . . ?
C62 C43 H43 126.4 . . ?
C41 C43 H43 126.4 . . ?
C24 C11 C40 120.1(3) . . ?
C24 C11 H11 120.0 . . ?
C40 C11 H11 120.0 . . ?
C37 C45 H45 119.2 . . ?
C45 C45 C37 121.7(4) 2_575 . ?
C45 C45 H45 119.2 2_575 . ?
N5 C23 C33 106.3(3) . . ?
N5 C23 C51 132.0(3) . . ?
C33 C23 C51 121.7(3) . . ?
C28 C47 H47 126.5 . . ?
C5 C47 C28 107.1(3) . . ?
C5 C47 H47 126.5 . . ?
C33 C3 H3 121.7 . . ?
C53 C3 C33 116.6(3) . . ?
C53 C3 H3 121.7 . . ?
C2 C49 H49 119.7 . . ?
C2 C49 C25 120.5(3) . . ?
C25 C49 H49 119.7 . . ?
C34 C25 C49 120.9(3) . . ?
C34 C25 H25 119.5 . . ?
C49 C25 H25 119.5 . . ?
C23 C51 H51 121.8 . . ?
C55 C51 C23 116.5(4) . . ?
C55 C51 H51 121.8 . . ?
C34 C13 H13 119.5 . . ?
C34 C13 C27 120.9(4) . . ?
C27 C13 H13 119.5 . . ?
C3 C53 H53 119.3 . . ?
C3 C53 C55 121.4(4) . . ?
C55 C53 H53 119.3 . . ?
C2 C27 C13 120.0(3) . . ?
C2 C27 H27 120.0 . . ?
C13 C27 H27 120.0 . . ?
C51 C55 C53 122.4(4) . . ?
C51 C55 H55 118.8 . . ?
C53 C55 H55 118.8 . . ?
O9 C7 H7A 109.5 . . ?
O9 C7 H7B 109.5 . . ?
O9 C7 C29 110.9(4) . . ?
H7A C7 H7B 108.0 . . ?
C29 C7 H7A 109.5 . . ?
C29 C7 H7B 109.5 . . ?
O13 C57 H57A 109.3 . . ?
O13 C57 H57B 109.3 . . ?
O13 C57 C61 111.6(4) . . ?
H57A C57 H57B 108.0 . . ?
C61 C57 H57A 109.3 . . ?
C61 C57 H57B 109.3 . . ?
O7 C29 C7 109.3(4) . . ?
O7 C29 H29A 109.8 . . ?
O7 C29 H29B 109.8 . . ?
C7 C29 H29A 109.8 . . ?
C7 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
O9 C59 H59A 109.7 . . ?
O9 C59 H59B 109.7 . . ?
O9 C59 C15 109.8(4) . . ?
H59A C59 H59B 108.2 . . ?
C15 C59 H59A 109.7 . . ?
C15 C59 H59B 109.7 . . ?
O7 C15 C59 110.2(4) . . ?
O7 C15 H15A 109.6 . . ?
O7 C15 H15B 109.6 . . ?
C59 C15 H15A 109.6 . . ?
C59 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
O12 C61 C57 111.1(4) . . ?
O12 C61 H61A 109.4 . . ?
O12 C61 H61B 109.4 . . ?
C57 C61 H61A 109.4 . . ?
C57 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
O12 C31 H31A 109.4 . . ?
O12 C31 H31B 109.4 . . ?
O12 C31 C63 111.1(5) . . ?
H31A C31 H31B 108.0 . . ?
C63 C31 H31A 109.4 . . ?
C63 C31 H31B 109.4 . . ?
O13 C63 C31 109.5(5) . . ?
O13 C63 H63A 109.8 . . ?
O13 C63 H63B 109.8 . . ?
C31 C63 H63A 109.8 . . ?
C31 C63 H63B 109.8 . . ?
H63A C63 H63B 108.2 . . ?
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 Zn3 2.9395(6) 1_656 ?
Zn1 O1 2.101(2) 1_556 ?
Zn1 O4 1.981(2) . ?
Zn1 O6 2.016(2) 1_655 ?
Zn1 O5 2.014(2) . ?
Zn1 O2 2.020(2) 1_656 ?
Zn3 Zn1 2.9395(6) 1_454 ?
Zn3 O3 2.040(2) 1_454 ?
Zn3 O8 2.122(2) 1_455 ?
Zn3 O10 2.057(2) 1_554 ?
Zn3 O11 2.047(2) . ?
Zn3 N2 2.011(3) . ?
Zn2 N1 2.051(2) . ?
Zn2 O7 2.243(2) . ?
Zn2 N4 2.050(2) . ?
Zn2 N6 2.053(3) . ?
Zn2 N3 2.053(3) . ?
O1 Zn1 2.101(2) 1_554 ?
O1 C22 1.264(4) . ?
O3 Zn3 2.040(2) 1_656 ?
O3 C48 1.264(4) . ?
O4 H4A 0.8563 . ?
O4 H4B 0.8563 . ?
O6 Zn1 2.016(2) 1_455 ?
O6 C35 1.268(4) . ?
O8 Zn3 2.122(2) 1_655 ?
O8 C22 1.274(4) . ?
O10 Zn3 2.057(2) 1_556 ?
O10 C35 1.263(4) . ?
O11 C19 1.264(4) . ?
O5 C48 1.254(4) . ?
O2 Zn1 2.020(2) 1_454 ?
O2 C19 1.264(4) . ?
N1 C12 1.378(4) . ?
N1 C18 1.385(4) . ?
O7 C29 1.437(5) . ?
O7 C15 1.416(5) . ?
N4 C6 1.372(4) . ?
N4 C17 1.369(4) . ?
N6 C1 1.365(4) . ?
N6 C28 1.371(4) . ?
N3 C8 1.369(4) . ?
N3 C41 1.371(4) . ?
N2 C33 1.409(4) . ?
N2 C37 1.337(4) . ?
N5 H5 0.8600 . ?
N5 C37 1.348(4) . ?
N5 C23 1.370(5) . ?
C1 C4 1.402(4) . ?
C1 C5 1.444(4) . ?
O13 C57 1.422(6) . ?
O13 C63 1.427(6) . ?
C4 C18 1.397(4) . ?
C4 C34 1.500(4) . ?
O9 C7 1.413(6) . ?
O9 C59 1.443(7) . ?
C6 C10 1.411(4) . ?
C6 C14 1.442(4) . ?
C8 C52 1.402(4) . ?
C8 C62 1.454(4) . ?
C10 C28 1.399(4) . ?
C10 C42 1.497(4) . ?
C12 C56 1.410(4) . ?
C12 C58 1.440(4) . ?
C14 H14 0.9300 . ?
C14 C64 1.310(5) . ?
C16 C44 1.394(5) . ?
C16 C52 1.495(4) . ?
C16 C21 1.392(5) . ?
C18 C46 1.445(4) . ?
C20 H20 0.9300 . ?
C20 C30 1.396(5) . ?
C20 C60 1.395(4) . ?
C22 C32 1.497(4) . ?
C24 C36 1.381(5) . ?
C24 C56 1.498(4) . ?
C24 C11 1.386(5) . ?
C26 H26 0.9300 . ?
C26 C36 1.386(4) . ?
C26 C38 1.404(4) . ?
C28 C47 1.452(4) . ?
C30 C48 1.505(4) . ?
C30 C54 1.385(4) . ?
C32 C50 1.388(5) . ?
C32 C39 1.396(4) . ?
C34 C25 1.374(5) . ?
C34 C13 1.379(5) . ?
C36 H36 0.9300 . ?
C38 C40 1.388(5) . ?
C38 C19 1.500(4) . ?
C40 H40 0.9300 . ?
C40 C11 1.395(4) . ?
C42 C60 1.394(4) . ?
C42 C9 1.398(4) . ?
C44 H44 0.9300 . ?
C44 C50 1.390(4) . ?
C46 H46 0.9300 . ?
C46 C58 1.309(5) . ?
C50 H50 0.9300 . ?
C52 C17 1.395(4) . ?
C54 H54 0.9300 . ?
C54 C9 1.387(4) . ?
C56 C41 1.406(5) . ?
C58 H58 0.9300 . ?
C60 H60 0.9300 . ?
C62 H62 0.9300 . ?
C62 C43 1.359(5) . ?
C64 H64 0.9300 . ?
C64 C17 1.457(4) . ?
C2 C35 1.499(4) . ?
C2 C49 1.375(5) . ?
C2 C27 1.385(5) . ?
C33 C23 1.395(5) . ?
C33 C3 1.394(5) . ?
O12 C61 1.415(7) . ?
O12 C31 1.435(8) . ?
C9 H9 0.9300 . ?
C37 C45 1.466(5) . ?
C39 H39 0.9300 . ?
C39 C21 1.387(5) . ?
C5 H5A 0.9300 . ?
C5 C47 1.353(5) . ?
C41 C43 1.433(5) . ?
C21 H21 0.9300 . ?
C43 H43 0.9300 . ?
C11 H11 0.9300 . ?
C45 C45 1.363(7) 2_575 ?
C45 H45 0.9300 . ?
C23 C51 1.397(5) . ?
C47 H47 0.9300 . ?
C3 H3 0.9300 . ?
C3 C53 1.384(5) . ?
C49 H49 0.9300 . ?
C49 C25 1.391(5) . ?
C25 H25 0.9300 . ?
C51 H51 0.9300 . ?
C51 C55 1.365(6) . ?
C13 H13 0.9300 . ?
C13 C27 1.395(5) . ?
C53 H53 0.9300 . ?
C53 C55 1.401(6) . ?
C27 H27 0.9300 . ?
C55 H55 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C29 1.516(7) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C61 1.483(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C15 1.502(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C63 1.487(8) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
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 C22 O8 -18.8(4) 1_554 . . . ?
Zn1 O1 C22 C32 160.8(2) 1_554 . . . ?
Zn1 O6 C35 O10 -12.4(4) 1_455 . . . ?
Zn1 O6 C35 C2 168.5(2) 1_455 . . . ?
Zn1 O5 C48 O3 -12.9(4) . . . . ?
Zn1 O5 C48 C30 165.5(2) . . . . ?
Zn1 O2 C19 O11 -12.8(4) 1_454 . . . ?
Zn1 O2 C19 C38 166.3(2) 1_454 . . . ?
Zn3 O3 C48 O5 -14.4(5) 1_656 . . . ?
Zn3 O3 C48 C30 167.2(2) 1_656 . . . ?
Zn3 O8 C22 O1 -14.8(4) 1_655 . . . ?
Zn3 O8 C22 C32 165.7(2) 1_655 . . . ?
Zn3 O10 C35 O6 -15.6(4) 1_556 . . . ?
Zn3 O10 C35 C2 163.5(2) 1_556 . . . ?
Zn3 O11 C19 O2 -15.2(4) . . . . ?
Zn3 O11 C19 C38 165.8(2) . . . . ?
Zn3 N2 C33 C23 175.4(2) . . . . ?
Zn3 N2 C33 C3 -2.5(5) . . . . ?
Zn3 N2 C37 N5 -174.6(2) . . . . ?
Zn3 N2 C37 C45 6.0(5) . . . . ?
Zn2 N1 C12 C56 9.9(5) . . . . ?
Zn2 N1 C12 C58 -169.7(2) . . . . ?
Zn2 N1 C18 C4 -12.8(4) . . . . ?
Zn2 N1 C18 C46 168.9(2) . . . . ?
Zn2 O7 C29 C7 -91.0(4) . . . . ?
Zn2 O7 C15 C59 90.0(4) . . . . ?
Zn2 N4 C6 C10 13.0(5) . . . . ?
Zn2 N4 C6 C14 -169.9(2) . . . . ?
Zn2 N4 C17 C52 -7.8(5) . . . . ?
Zn2 N4 C17 C64 170.4(2) . . . . ?
Zn2 N6 C1 C4 0.6(5) . . . . ?
Zn2 N6 C1 C5 -176.5(2) . . . . ?
Zn2 N6 C28 C10 0.6(5) . . . . ?
Zn2 N6 C28 C47 175.9(2) . . . . ?
Zn2 N3 C8 C52 3.9(5) . . . . ?
Zn2 N3 C8 C62 -177.5(2) . . . . ?
Zn2 N3 C41 C56 -3.5(5) . . . . ?
Zn2 N3 C41 C43 177.3(2) . . . . ?
O1 C22 C32 C50 -6.0(4) . . . . ?
O1 C22 C32 C39 172.9(3) . . . . ?
O8 C22 C32 C50 173.6(3) . . . . ?
O8 C22 C32 C39 -7.5(5) . . . . ?
N1 C12 C56 C24 173.4(3) . . . . ?
N1 C12 C56 C41 -4.8(5) . . . . ?
N1 C12 C58 C46 0.9(4) . . . . ?
N1 C18 C46 C58 1.8(4) . . . . ?
N4 C6 C10 C28 -0.2(5) . . . . ?
N4 C6 C10 C42 -177.6(3) . . . . ?
N4 C6 C14 C64 -1.1(4) . . . . ?
N6 C1 C4 C18 7.0(5) . . . . ?
N6 C1 C4 C34 -172.7(3) . . . . ?
N6 C1 C5 C47 2.3(4) . . . . ?
N6 C28 C47 C5 -0.7(4) . . . . ?
N3 C8 C52 C16 178.4(3) . . . . ?
N3 C8 C52 C17 0.1(6) . . . . ?
N3 C8 C62 C43 0.3(4) . . . . ?
N3 C41 C43 C62 0.2(4) . . . . ?
N2 C33 C23 N5 -0.6(4) . . . . ?
N2 C33 C23 C51 -179.7(4) . . . . ?
N2 C33 C3 C53 178.3(4) . . . . ?
N2 C37 C45 C45 -176.2(5) . . . 2_575 ?
N5 C37 C45 C45 4.5(8) . . . 2_575 ?
N5 C23 C51 C55 -178.5(4) . . . . ?
C1 N6 C28 C10 -173.1(3) . . . . ?
C1 N6 C28 C47 2.1(4) . . . . ?
C1 C4 C18 N1 -0.4(5) . . . . ?
C1 C4 C18 C46 177.6(3) . . . . ?
C1 C4 C34 C25 -89.7(4) . . . . ?
C1 C4 C34 C13 89.2(4) . . . . ?
C1 C5 C47 C28 -0.9(4) . . . . ?
O13 C57 C61 O12 -56.1(6) . . . . ?
C4 C1 C5 C47 -174.8(3) . . . . ?
C4 C18 C46 C58 -176.4(3) . . . . ?
C4 C34 C25 C49 -179.9(4) . . . . ?
C4 C34 C13 C27 179.0(4) . . . . ?
O9 C7 C29 O7 -58.1(5) . . . . ?
O9 C59 C15 O7 59.2(5) . . . . ?
C6 N4 C17 C52 -178.5(3) . . . . ?
C6 N4 C17 C64 -0.4(4) . . . . ?
C6 C10 C28 N6 -7.1(5) . . . . ?
C6 C10 C28 C47 178.4(3) . . . . ?
C6 C10 C42 C60 -119.5(3) . . . . ?
C6 C10 C42 C9 61.3(4) . . . . ?
C6 C14 C64 C17 0.8(4) . . . . ?
C8 N3 C41 C56 179.3(3) . . . . ?
C8 N3 C41 C43 0.0(4) . . . . ?
C8 C52 C17 N4 2.0(6) . . . . ?
C8 C52 C17 C64 -175.9(3) . . . . ?
C8 C62 C43 C41 -0.3(4) . . . . ?
C10 C6 C14 C64 175.9(3) . . . . ?
C10 C28 C47 C5 174.6(3) . . . . ?
C10 C42 C60 C20 -178.3(3) . . . . ?
C10 C42 C9 C54 178.5(3) . . . . ?
C12 N1 C18 C4 177.1(3) . . . . ?
C12 N1 C18 C46 -1.2(3) . . . . ?
C12 C56 C41 N3 1.4(6) . . . . ?
C12 C56 C41 C43 -179.4(3) . . . . ?
C14 C6 C10 C28 -176.8(3) . . . . ?
C14 C6 C10 C42 5.9(5) . . . . ?
C14 C64 C17 N4 -0.3(4) . . . . ?
C14 C64 C17 C52 177.9(3) . . . . ?
C16 C44 C50 C32 1.1(5) . . . . ?
C16 C52 C17 N4 -176.3(3) . . . . ?
C16 C52 C17 C64 5.8(5) . . . . ?
C18 N1 C12 C56 179.9(3) . . . . ?
C18 N1 C12 C58 0.3(3) . . . . ?
C18 C4 C34 C25 90.6(4) . . . . ?
C18 C4 C34 C13 -90.6(4) . . . . ?
C18 C46 C58 C12 -1.6(4) . . . . ?
C20 C30 C48 O3 -178.1(3) . . . . ?
C20 C30 C48 O5 3.4(5) . . . . ?
C20 C30 C54 C9 1.8(5) . . . . ?
C22 C32 C50 C44 177.7(3) . . . . ?
C22 C32 C39 C21 -178.2(3) . . . . ?
C24 C56 C41 N3 -176.8(3) . . . . ?
C24 C56 C41 C43 2.3(5) . . . . ?
C26 C38 C40 C11 2.5(5) . . . . ?
C26 C38 C19 O11 161.1(3) . . . . ?
C26 C38 C19 O2 -18.0(4) . . . . ?
C28 N6 C1 C4 174.4(3) . . . . ?
C28 N6 C1 C5 -2.7(4) . . . . ?
C28 C10 C42 C60 63.0(4) . . . . ?
C28 C10 C42 C9 -116.2(3) . . . . ?
C30 C20 C60 C42 0.2(5) . . . . ?
C30 C54 C9 C42 -0.7(5) . . . . ?
C32 C39 C21 C16 -0.2(5) . . . . ?
C34 C4 C18 N1 179.3(3) . . . . ?
C34 C4 C18 C46 -2.7(5) . . . . ?
C34 C13 C27 C2 0.1(7) . . . . ?
C36 C24 C56 C12 -82.4(4) . . . . ?
C36 C24 C56 C41 96.0(4) . . . . ?
C36 C24 C11 C40 -0.4(5) . . . . ?
C36 C26 C38 C40 -1.1(5) . . . . ?
C36 C26 C38 C19 179.6(3) . . . . ?
C38 C26 C36 C24 -1.0(5) . . . . ?
C38 C40 C11 C24 -1.8(5) . . . . ?
C40 C38 C19 O11 -18.1(4) . . . . ?
C40 C38 C19 O2 162.8(3) . . . . ?
C42 C10 C28 N6 170.2(3) . . . . ?
C42 C10 C28 C47 -4.3(5) . . . . ?
C44 C16 C52 C8 -110.7(4) . . . . ?
C44 C16 C52 C17 67.7(4) . . . . ?
C44 C16 C21 C39 0.0(5) . . . . ?
C48 C30 C54 C9 -177.6(3) . . . . ?
C50 C32 C39 C21 0.8(5) . . . . ?
C52 C8 C62 C43 178.9(4) . . . . ?
C52 C16 C44 C50 179.6(3) . . . . ?
C52 C16 C21 C39 179.9(3) . . . . ?
C54 C30 C48 O3 1.3(4) . . . . ?
C54 C30 C48 O5 -177.2(3) . . . . ?
C56 C12 C58 C46 -178.8(3) . . . . ?
C56 C24 C36 C26 -177.5(3) . . . . ?
C56 C24 C11 C40 178.9(3) . . . . ?
C56 C41 C43 C62 -179.1(3) . . . . ?
C58 C12 C56 C24 -7.0(5) . . . . ?
C58 C12 C56 C41 174.7(3) . . . . ?
C60 C20 C30 C48 177.9(3) . . . . ?
C60 C20 C30 C54 -1.5(5) . . . . ?
C60 C42 C9 C54 -0.7(5) . . . . ?
C62 C8 C52 C16 -0.1(5) . . . . ?
C62 C8 C52 C17 -178.3(3) . . . . ?
C2 C49 C25 C34 1.7(7) . . . . ?
C33 N2 C37 N5 -1.0(4) . . . . ?
C33 N2 C37 C45 179.6(3) . . . . ?
C33 C23 C51 C55 0.3(7) . . . . ?
C33 C3 C53 C55 1.4(7) . . . . ?
C17 N4 C6 C10 -176.2(3) . . . . ?
C17 N4 C6 C14 0.9(4) . . . . ?
O12 C31 C63 O13 58.6(6) . . . . ?
C35 C2 C49 C25 176.7(4) . . . . ?
C35 C2 C27 C13 -177.6(4) . . . . ?
C9 C42 C60 C20 0.9(5) . . . . ?
C37 N2 C33 C23 1.0(4) . . . . ?
C37 N2 C33 C3 -176.9(4) . . . . ?
C37 N5 C23 C33 0.1(4) . . . . ?
C37 N5 C23 C51 179.0(4) . . . . ?
C19 C38 C40 C11 -178.2(3) . . . . ?
C39 C32 C50 C44 -1.2(5) . . . . ?
C5 C1 C4 C18 -176.3(3) . . . . ?
C5 C1 C4 C34 3.9(5) . . . . ?
C41 N3 C8 C52 -178.8(3) . . . . ?
C41 N3 C8 C62 -0.1(4) . . . . ?
C21 C16 C44 C50 -0.5(5) . . . . ?
C21 C16 C52 C8 69.4(4) . . . . ?
C21 C16 C52 C17 -112.2(4) . . . . ?
C11 C24 C36 C26 1.8(5) . . . . ?
C11 C24 C56 C12 98.3(4) . . . . ?
C11 C24 C56 C41 -83.2(4) . . . . ?
C23 N5 C37 N2 0.6(4) . . . . ?
C23 N5 C37 C45 -180.0(4) . . . . ?
C23 C33 C3 C53 0.7(6) . . . . ?
C23 C51 C55 C53 1.8(8) . . . . ?
C3 C33 C23 N5 177.5(3) . . . . ?
C3 C33 C23 C51 -1.6(6) . . . . ?
C3 C53 C55 C51 -2.7(8) . . . . ?
C49 C2 C35 O6 -3.8(5) . . . . ?
C49 C2 C35 O10 177.0(3) . . . . ?
C49 C2 C27 C13 2.8(7) . . . . ?
C25 C34 C13 C27 -2.1(7) . . . . ?
C13 C34 C25 C49 1.3(7) . . . . ?
C27 C2 C35 O6 176.7(4) . . . . ?
C27 C2 C35 O10 -2.5(5) . . . . ?
C27 C2 C49 C25 -3.7(7) . . . . ?
C7 O9 C59 C15 -57.8(5) . . . . ?
C57 O13 C63 C31 -58.7(6) . . . . ?
C29 O7 C15 C59 -60.1(4) . . . . ?
C59 O9 C7 C29 57.7(5) . . . . ?
C15 O7 C29 C7 58.8(4) . . . . ?
C61 O12 C31 C63 -56.6(6) . . . . ?
C31 O12 C61 C57 54.7(6) . . . . ?
C63 O13 C57 C61 58.0(6) . . . . ?
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 -0.522 -0.793 -0.022 1469.8 425.7 ?
