data_Zn-BDCNDC

# start Validation Reply Form
_vrf_PLAT601_Zn-BDCNDC           
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        280 Ang**3
RESPONSE: This compound is a porous metal-organic framework.
Disordering guest DMF molecules in the pore were discarded
by SQUEEZE procedure.
;
# Added during the CSD deposition process: Saturday 22 January 2022 06:48 AM
# end Validation Reply Form

_audit_creation_date             2021-12-15
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author_address    '7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan'
_audit_contact_author_email      nhosono@g.ecc.u-tokyo.ac.jp
_audit_contact_author_name       'Nobuhiko Hosono'
_audit_contact_author_phone      +81-3-5841-0365
_publ_contact_author_id_orcid    0000-0002-4145-0046
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common            Zn-BDC/NDC
_chemical_name_systematic        '[Zn2(1,4-bdc)x(1,4-ndc)1-x)(ted)]n'
_chemical_formula_moiety         'C27.189 H20.708 N O4 Zn'
_chemical_formula_sum            'C27.19 H20.71 N O4 Zn'
_chemical_formula_weight         490.81
_chemical_melting_point          ?

_vrf_PLAT601_shelxl_sq           
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        280 Ang**3
RESPONSE: This compound is a porous metal-organic framework.
Disordering guest DMF molecules in the pore were discarded by
SQUEEZE procedure.
;

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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'-x, y, -z'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'x, -y, z'
'-y, -x, z'
'y, x, z'

_cell_length_a                   10.9198(6)
_cell_length_b                   10.9198(6)
_cell_length_c                   9.6355(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1148.95(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10669
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      4.05
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.454
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             506
_exptl_crystal_preparation       'DMF solvent'
_exptl_crystal_recrystallization_method 'solvothermal method'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.133
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13409
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.217
_diffrn_reflns_theta_min         4.048
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                640
_reflns_number_total             663
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.0031(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         663
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.190
_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)+(0.1299P)²+1.1439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1767
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C3-C4B = C5B-C6B
 1.39 with sigma of 0.02
 C6B_$1-C6B_$2
 1.39 with sigma of 0.02
 C4B_$2-C4B_$1
 1.39 with sigma of 0.02
 H1B-C1
 1.086 with sigma of 0.02
 H1A-C1
 1.086 with sigma of 0.02
 H1A-H1B
 1.58 with sigma of 0.02
 C4B-C6B
 2.38 with sigma of 0.04
 C3-C5B
 2.38 with sigma of 0.04
3. Restrained planarity
 C2, C3, C4B, C5B, C6B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C4A \\sim C3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C3 \\sim C5B \\sim C6B \\sim C4B: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
5. Rigid body (RIGU) restrains
 C4A, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C4B, C5B, C6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(C4A)+Sof(H4A)]+1*[Sof(C4B)+Sof(C6B)+Sof(H6B)+Sof(C5B)+Sof(H5B)]=1 with
 esd of 0.0005
 Sof(C4A)=Sof(H4A)=FVAR(1)
 Sof(C4B)=Sof(C6B)=Sof(H6B)=Sof(C5B)=Sof(H5B)=FVAR(2)
 Fixed Sof: H1A(0.5) H1B(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C6B(H6B), C5B(H5B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.000000 0.000000 0.34873(9) 0.0260(5) Uani 1 8 d S T P . .
C2 C 0.2347(6) 0.000000 0.500000 0.0409(14) Uani 1 4 d S T P A .
O2 O 0.1831(3) 0.000000 0.3855(4) 0.0601(12) Uani 1 2 d S T P . .
C3 C 0.3726(6) 0.000000 0.500000 0.0505(17) Uani 1 4 d DS TU P . .
N1 N 0.000000 0.000000 0.1320(8) 0.0323(16) Uani 1 8 d S T P . .
C4A C 0.4348(14) 0.000000 0.6211(15) 0.144(8) Uani 0.82(2) 2 d S TU P A 1
H4A H 0.392317 0.000000 0.704769 0.173 Uiso 0.82(2) 2 calc R U P A 1
C1 C 0.0497(10) 0.1188(8) 0.0783(11) 0.112(5) Uiso 0.72(3) 1 d D . . . .
C4B C 0.4357(8) -0.0947(12) 0.5630(15) 0.125(5) Uani 0.589(11) 1 d D U P A 2
C6B C 0.4361(9) -0.286(3) 0.687(5) 0.318(17) Uani 0.589(11) 1 d D U P A 2
H6B H 0.389526 -0.346602 0.729399 0.381 Uiso 0.589(11) 1 calc R U P A 2
C5B C 0.386(2) -0.190(2) 0.619(3) 0.254(12) Uani 0.589(11) 1 d D U P A 2
H5B H 0.301556 -0.192432 0.611938 0.305 Uiso 0.589(11) 1 calc R U P A 2
H1A H 0.017(11) 0.200(5) 0.130(6) 0.07(3) Uiso 0.5 1 d D . P . .
H1B H 0.143(3) 0.129(13) 0.114(9) 0.11(3) Uiso 0.5 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Zn1 2.9151(18) 9_556 ?
Zn1 O2 2.030(4) . ?
Zn1 O2 2.030(4) 4 ?
Zn1 O2 2.030(4) 2 ?
Zn1 O2 2.030(4) 3 ?
Zn1 N1 2.088(7) . ?
C2 O2 1.239(4) 11_556 ?
C2 O2 1.239(4) . ?
C2 C3 1.506(9) . ?
C3 C4A 1.350(13) . ?
C3 C4A 1.350(13) 11_556 ?
C3 C4B 1.383(11) 14 ?
C3 C4B 1.383(11) 5_556 ?
C3 C4B 1.383(11) 11_556 ?
C3 C4B 1.383(11) . ?
N1 C1 1.498(9) 14 ?
N1 C1 1.498(9) 2 ?
N1 C1 1.498(9) 13 ?
N1 C1 1.498(9) 4 ?
N1 C1 1.498(9) . ?
N1 C1 1.498(9) 16 ?
N1 C1 1.498(9) 3 ?
N1 C1 1.498(9) 15 ?
C4A C4A 1.42(3) 3_655 ?
C4A H4A 0.9300 . ?
C1 C1 1.51(2) 11 ?
C1 C1 1.989(14) 2 ?
C1 C1 1.066(18) 16 ?
C1 C1 1.989(14) 4 ?
C1 C1 1.09(2) 13 ?
C1 C1 1.86(2) 6 ?
C1 C1 1.85(2) 7 ?
C1 H1A 1.07(2) . ?
C1 H1B 1.08(2) . ?
C1 H1B 0.96(12) 16 ?
C4B C4B 1.21(3) 11_556 ?
C4B C4B 1.86(2) 6_656 ?
C4B C4B 1.405(17) 13_655 ?
C4B C5B 1.29(2) . ?
C6B C6B 1.395(19) 13_655 ?
C6B H6B 0.9300 . ?
C6B C5B 1.351(17) . ?
C5B H5B 0.9300 . ?

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
O2 Zn1 Zn1 79.95(11) . 9_556 ?
O2 Zn1 Zn1 79.94(11) 4 9_556 ?
O2 Zn1 Zn1 79.94(11) 3 9_556 ?
O2 Zn1 Zn1 79.94(11) 2 9_556 ?
O2 Zn1 O2 159.9(2) 3 . ?
O2 Zn1 O2 88.25(4) 4 3 ?
O2 Zn1 O2 88.25(4) 2 . ?
O2 Zn1 O2 159.9(2) 2 4 ?
O2 Zn1 O2 88.25(4) 2 3 ?
O2 Zn1 O2 88.25(4) 4 . ?
O2 Zn1 N1 100.05(11) . . ?
O2 Zn1 N1 100.06(11) 2 . ?
O2 Zn1 N1 100.06(11) 3 . ?
O2 Zn1 N1 100.06(11) 4 . ?
N1 Zn1 Zn1 180.0 . 9_556 ?
O2 C2 O2 125.9(6) 11_556 . ?
O2 C2 C3 117.1(3) . . ?
O2 C2 C3 117.1(3) 11_556 . ?
C2 O2 Zn1 127.1(4) . . ?
C4A C3 C2 120.2(7) . . ?
C4A C3 C2 120.2(7) 11_556 . ?
C4A C3 C4A 119.6(15) . 11_556 ?
C4A C3 C4B 50.9(6) 11_556 5_556 ?
C4A C3 C4B 97.4(8) . 5_556 ?
C4A C3 C4B 97.4(8) 11_556 14 ?
C4A C3 C4B 50.9(6) 11_556 11_556 ?
C4A C3 C4B 97.4(8) . 11_556 ?
C4A C3 C4B 50.9(6) . 14 ?
C4B C3 C2 119.9(5) 14 . ?
C4B C3 C2 119.9(5) . . ?
C4B C3 C2 119.9(5) 11_556 . ?
C4B C3 C2 119.9(5) 5_556 . ?
C4B C3 C4B 96.8(11) 14 . ?
C4B C3 C4B 120.2(10) 5_556 . ?
C4B C3 C4B 52.1(13) 11_556 . ?
C1 N1 Zn1 110.2(5) . . ?
C1 N1 Zn1 110.2(5) 4 . ?
C1 N1 Zn1 110.2(5) 16 . ?
C1 N1 Zn1 110.2(5) 3 . ?
C1 N1 Zn1 110.2(5) 2 . ?
C1 N1 Zn1 110.2(5) 13 . ?
C1 N1 Zn1 110.2(5) 15 . ?
C1 N1 Zn1 110.2(5) 14 . ?
C1 N1 C1 83.1(3) 16 14 ?
C1 N1 C1 139.6(10) 14 13 ?
C1 N1 C1 83.1(3) 3 2 ?
C1 N1 C1 120.6(9) . 15 ?
C1 N1 C1 83.1(3) . 2 ?
C1 N1 C1 83.1(3) 15 13 ?
C1 N1 C1 139.6(10) 15 16 ?
C1 N1 C1 41.7(8) 2 13 ?
C1 N1 C1 41.7(8) 14 4 ?
C1 N1 C1 120.6(9) 3 16 ?
C1 N1 C1 120.6(9) 2 14 ?
C1 N1 C1 83.1(3) 16 13 ?
C1 N1 C1 139.6(10) . 3 ?
C1 N1 C1 42.5(8) . 13 ?
C1 N1 C1 41.7(8) 15 3 ?
C1 N1 C1 119.9(8) 2 16 ?
C1 N1 C1 119.9(8) 15 4 ?
C1 N1 C1 42.5(8) 15 2 ?
C1 N1 C1 83.1(3) 3 4 ?
C1 N1 C1 119.9(8) . 14 ?
C1 N1 C1 139.6(10) 2 4 ?
C1 N1 C1 119.9(8) 3 13 ?
C1 N1 C1 42.5(8) 16 4 ?
C1 N1 C1 83.1(3) 15 14 ?
C1 N1 C1 41.7(8) . 16 ?
C1 N1 C1 120.6(9) 4 13 ?
C1 N1 C1 42.5(8) 3 14 ?
C1 N1 C1 83.2(3) . 4 ?
C3 C4A C4A 120.2(7) . 3_655 ?
C3 C4A H4A 119.9 . . ?
C4A C4A H4A 119.9 3_655 . ?
N1 C1 C1 93.9(6) . 6 ?
N1 C1 C1 110.2(5) . 11 ?
N1 C1 C1 48.43(16) . 2 ?
N1 C1 C1 48.43(16) . 4 ?
N1 C1 C1 94.4(5) . 7 ?
N1 C1 H1A 116(6) . . ?
N1 C1 H1B 116(4) . 16 ?
N1 C1 H1B 109(7) . . ?
C1 C1 N1 69.2(4) 16 . ?
C1 C1 N1 68.7(4) 13 . ?
C1 C1 C1 57.9(6) 7 4 ?
C1 C1 C1 102.79(14) 6 4 ?
C1 C1 C1 112.7(4) 16 2 ?
C1 C1 C1 90.001(1) 2 4 ?
C1 C1 C1 64.9(7) 7 6 ?
C1 C1 C1 90.001(1) 11 2 ?
C1 C1 C1 102.88(15) 7 2 ?
C1 C1 C1 22.3(4) 13 2 ?
C1 C1 C1 22.7(4) 16 4 ?
C1 C1 C1 112.3(4) 13 4 ?
C1 C1 C1 89.999(1) 16 11 ?
C1 C1 C1 54.3(6) 13 6 ?
C1 C1 C1 135.003(3) 16 13 ?
C1 C1 C1 90.001(1) 13 11 ?
C1 C1 C1 57.3(6) 6 2 ?
C1 C1 C1 54.8(6) 16 7 ?
C1 C1 C1 35.2(6) 11 7 ?
C1 C1 C1 35.7(6) 11 6 ?
C1 C1 C1 114.1(4) 13 7 ?
C1 C1 C1 90.0 11 4 ?
C1 C1 C1 114.4(4) 16 6 ?
C1 C1 H1A 145(6) 16 . ?
C1 C1 H1A 90(7) 2 . ?
C1 C1 H1A 117(4) 11 . ?
C1 C1 H1A 153(4) 4 . ?
C1 C1 H1A 70(7) 13 . ?
C1 C1 H1A 100(5) 6 . ?
C1 C1 H1A 148(4) 7 . ?
C1 C1 H1B 109(5) 11 . ?
C1 C1 H1B 92(5) 7 16 ?
C1 C1 H1B 153(5) 13 16 ?
C1 C1 H1B 111(6) 11 16 ?
C1 C1 H1B 161(5) 13 . ?
C1 C1 H1B 85(4) 4 16 ?
C1 C1 H1B 156(6) 2 . ?
C1 C1 H1B 85(6) 7 . ?
C1 C1 H1B 75(8) 4 . ?
C1 C1 H1B 144(6) 6 16 ?
C1 C1 H1B 64(4) 16 16 ?
C1 C1 H1B 144(5) 6 . ?
C1 C1 H1B 53(7) 16 . ?
C1 C1 H1B 159(5) 2 16 ?
H1A C1 H1B 95(2) . . ?
H1A C1 H1B 85(10) . 16 ?
H1B C1 H1B 10(10) . 16 ?
C3 C4B C4B 95.1(9) . 6_656 ?
C3 C4B C4B 119.9(5) . 13_655 ?
C4B C4B C3 64.0(6) 11_556 . ?
C4B C4B C5B 114.9(15) 11_556 . ?
C5B C4B C3 125.4(13) . . ?
C6B C6B H6B 123.2 13_655 . ?
C5B C6B C6B 113.7(13) . 13_655 ?
C5B C6B H6B 123.2 . . ?
C4B C5B C6B 131(2) . . ?
C4B C5B H5B 114.3 . . ?
C6B C5B H5B 114.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 C1 98.1(3) . . . 16 ?
Zn1 N1 C1 C1 109.1(4) . . . 4 ?
Zn1 N1 C1 C1 179.999(0) . . . 11 ?
Zn1 N1 C1 C1 -109.1(4) . . . 2 ?
Zn1 N1 C1 C1 147.6(4) . . . 7 ?
Zn1 N1 C1 C1 -147.3(5) . . . 6 ?
Zn1 N1 C1 C1 -98.2(2) . . . 13 ?
C2 C3 C4A C4A 180.000(2) . . . 3_655 ?
C2 C3 C4B C4B 145.5(3) . . . 6_656 ?
C2 C3 C4B C4B 180.002(1) . . . 13_655 ?
C2 C3 C4B C4B 106.3(5) . . . 11_556 ?
C2 C3 C4B C5B 3(2) . . . . ?
O2 C2 O2 Zn1 0.000(1) 11_556 . . . ?
O2 C2 C3 C4A 0.000(2) 11_556 . . . ?
O2 C2 C3 C4A 0.000(1) . . . 11_556 ?
O2 C2 C3 C4A 180.000(2) . . . . ?
O2 C2 C3 C4A 180.000(1) 11_556 . . 11_556 ?
O2 C2 C3 C4B -59.6(7) . . . 11_556 ?
O2 C2 C3 C4B 120.4(7) . . . 14 ?
O2 C2 C3 C4B 59.6(7) 11_556 . . . ?
O2 C2 C3 C4B 59.6(7) . . . 5_556 ?
O2 C2 C3 C4B -120.4(7) 11_556 . . 5_556 ?
O2 C2 C3 C4B -120.4(7) . . . . ?
O2 C2 C3 C4B -59.6(7) 11_556 . . 14 ?
O2 C2 C3 C4B 120.4(7) 11_556 . . 11_556 ?
C3 C2 O2 Zn1 180.000(0) . . . . ?
C3 C4B C5B C6B -178(3) . . . . ?
C4A C3 C4A C4A 0.000(3) 11_556 . . 3_655 ?
C1 N1 C1 C1 -10.8(3) 13 . . 2 ?
C1 N1 C1 C1 -70.9(4) 2 . . 11 ?
C1 N1 C1 C1 70.9(4) 3 . . 2 ?
C1 N1 C1 C1 -120.8(12) 15 . . 4 ?
C1 N1 C1 C1 103.6(5) 4 . . 6 ?
C1 N1 C1 C1 -141.9(8) 2 . . 4 ?
C1 N1 C1 C1 50.5(9) 14 . . 11 ?
C1 N1 C1 C1 -20.5(6) 14 . . 4 ?
C1 N1 C1 C1 10.8(3) 2 . . 13 ?
C1 N1 C1 C1 -152.9(6) 2 . . 16 ?
C1 N1 C1 C1 -11.0(3) 4 . . 16 ?
C1 N1 C1 C1 81.8(2) 3 . . 13 ?
C1 N1 C1 C1 121.4(12) 14 . . 2 ?
C1 N1 C1 C1 163.7(4) 16 . . 13 ?
C1 N1 C1 C1 -81.9(2) 3 . . 16 ?
C1 N1 C1 C1 70.9(4) 4 . . 11 ?
C1 N1 C1 C1 -81.8(2) 13 . . 11 ?
C1 N1 C1 C1 -0.003(0) 3 . . 11 ?
C1 N1 C1 C1 -152.7(6) 13 . . 4 ?
C1 N1 C1 C1 83.2(11) 14 . . 6 ?
C1 N1 C1 C1 -82.2(9) 15 . . 7 ?
C1 N1 C1 C1 11.0(3) 16 . . 4 ?
C1 N1 C1 C1 -32.4(4) 3 . . 7 ?
C1 N1 C1 C1 21.1(6) 15 . . 2 ?
C1 N1 C1 C1 -103.3(4) 2 . . 7 ?
C1 N1 C1 C1 81.9(3) 16 . . 11 ?
C1 N1 C1 C1 49.6(6) 16 . . 7 ?
C1 N1 C1 C1 141.9(8) 4 . . 2 ?
C1 N1 C1 C1 18.1(12) 14 . . 7 ?
C1 N1 C1 C1 132.3(9) 14 . . 13 ?
C1 N1 C1 C1 -114.1(5) 13 . . 7 ?
C1 N1 C1 C1 -49.1(7) 13 . . 6 ?
C1 N1 C1 C1 -31.5(6) 14 . . 16 ?
C1 N1 C1 C1 152.7(6) 4 . . 13 ?
C1 N1 C1 C1 -17.2(12) 15 . . 6 ?
C1 N1 C1 C1 31.9(6) 15 . . 13 ?
C1 N1 C1 C1 32.7(5) 3 . . 6 ?
C1 N1 C1 C1 -163.7(4) 13 . . 16 ?
C1 N1 C1 C1 -38.3(7) 2 . . 6 ?
C1 N1 C1 C1 152.9(6) 16 . . 2 ?
C1 N1 C1 C1 114.6(6) 16 . . 6 ?
C1 N1 C1 C1 -49.9(8) 15 . . 11 ?
C1 N1 C1 C1 38.6(7) 4 . . 7 ?
C1 N1 C1 C1 -131.8(9) 15 . . 16 ?
C1 N1 C1 C1 -70.9(4) 3 . . 4 ?
C4B C3 C4B C4B -123.4(8) 14 . . 11_556 ?
C4B C3 C4B C4B -84.2(11) 14 . . 6_656 ?
C4B C3 C4B C4B 73.7(5) 11_556 . . 13_655 ?
C4B C3 C4B C4B -73.7(5) 5_556 . . 11_556 ?
C4B C3 C4B C4B 0.005(2) 5_556 . . 13_655 ?
C4B C3 C4B C4B 39.2(7) 11_556 . . 6_656 ?
C4B C3 C4B C4B -49.7(9) 14 . . 13_655 ?
C4B C3 C4B C4B -34.5(3) 5_556 . . 6_656 ?
C4B C3 C4B C5B -103(2) 11_556 . . . ?
C4B C3 C4B C5B -177(2) 5_556 . . . ?
C4B C3 C4B C5B 133.5(19) 14 . . . ?
C4B C4B C5B C6B 51(5) 6_656 . . . ?
C4B C4B C5B C6B 5(5) 13_655 . . . ?
C4B C4B C5B C6B 107(4) 11_556 . . . ?
C6B C6B C5B C4B -5(5) 13_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
