#------------------------------------------------------------------------------
#$Date: 2022-03-19 01:36:39 +0200 (Sat, 19 Mar 2022) $
#$Revision: 273818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/46/7244650.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_7244650
loop_
_publ_author_name
'Tay, Hui Min'
'Goddard, Emily'
'Hua, Carol'
_publ_section_title
;
 Three-dimensional Cd(II) Porphyrin Metal-Organic Frameworks for the
 Colorimetric Sensing of Electron Donors
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00103A
_journal_year                    2022
_chemical_formula_moiety         'C60 H34 Cd2 N6 O9 Zn'
_chemical_formula_sum            'C60 H34 Cd2 N6 O9 Zn'
_chemical_formula_weight         1273.10
_space_group_crystal_system      tetragonal
_space_group_IT_number           83
_space_group_name_Hall           '-P 4'
_space_group_name_H-M_alt        'P 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-03-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-10 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.53870(10)
_cell_length_b                   18.53870(10)
_cell_length_c                   16.41120(10)
_cell_measurement_reflns_used    48591
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.7380
_cell_measurement_theta_min      77.7940
_cell_volume                     5640.26(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            73075
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.794
_diffrn_reflns_theta_min         2.383
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.750
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.953
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         6277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0608
_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)+(0.1307P)²+2.5452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6168
_reflns_number_total             6277
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00103a3.cif
_cod_data_source_block           ejg-1-2-3x
_cod_original_cell_volume        5640.26(7)
_cod_database_code               7244650
_shelx_shelxl_version_number     2014/7
_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   0.008
_shelx_estimated_absorpt_t_min   0.007
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.4053(17)
 0.5947(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Others
 Fixed Sof: Zn1(0.25) O3(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18)
;
_olex2_submission_special_instructions 'No special instructions were received'
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -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
Cd1 Cd 0.55210(2) 0.36955(2) 0.0000 0.02830(14) Uani 1 2 d S T P . .
Zn1 Zn 0.4823(2) -0.0038(4) 0.5000 0.0611(15) Uani 0.5 2 d S T P . .
O1 O 0.45742(17) 0.38890(19) 0.0873(2) 0.0368(6) Uani 1 1 d . . . . .
O2 O 0.34316(19) 0.3596(2) 0.0981(2) 0.0465(8) Uani 1 1 d . . . . .
O3 O 0.3710(13) -0.0294(12) 0.5000 0.105(6) Uani 0.5 2 d S T P . .
C1 C 0.4519(5) 0.2229(3) 0.4594(3) 0.080(3) Uani 1 1 d . . . . .
H1 H 0.4432 0.2632 0.4250 0.096 Uiso 1 1 calc R U . . .
C2 C 0.4681(5) 0.1488(3) 0.4331(3) 0.0642(19) Uani 1 1 d . . . . .
C3 C 0.4717(4) 0.1272(3) 0.3515(3) 0.0581(15) Uani 1 1 d . . . . .
C4 C 0.4872(4) 0.0579(3) 0.3255(3) 0.0561(15) Uani 1 1 d . . . . .
C5 C 0.4922(5) 0.0360(3) 0.2409(3) 0.0632(17) Uani 1 1 d . . . . .
H5 H 0.4858 0.0660 0.1945 0.076 Uiso 1 1 calc R U . . .
C6 C 0.4566(4) 0.1835(3) 0.2893(3) 0.0534(14) Uani 1 1 d . . . . .
C7 C 0.3863(5) 0.1968(4) 0.2658(5) 0.080(2) Uani 1 1 d . . . . .
H7 H 0.3484 0.1679 0.2869 0.096 Uiso 1 1 calc R U . . .
C8 C 0.3705(4) 0.2525(4) 0.2110(4) 0.0687(18) Uani 1 1 d . . . . .
H8 H 0.3220 0.2624 0.1962 0.082 Uiso 1 1 calc R U . . .
C9 C 0.4262(3) 0.2929(2) 0.1785(3) 0.0404(10) Uani 1 1 d . . . . .
C10 C 0.4951(4) 0.2799(4) 0.2014(3) 0.0576(14) Uani 1 1 d . . . . .
H10 H 0.5332 0.3082 0.1796 0.069 Uiso 1 1 calc R U . . .
C11 C 0.5106(4) 0.2247(4) 0.2572(4) 0.0632(16) Uani 1 1 d . . . . .
H11 H 0.5591 0.2160 0.2729 0.076 Uiso 1 1 calc R U . . .
C12 C 0.4079(3) 0.3504(2) 0.1182(3) 0.0382(9) Uani 1 1 d . . . . .
C13 C 0.4723(4) 0.2141(4) 0.0000 0.0381(13) Uani 1 2 d S T P . .
H13 H 0.4292 0.2418 0.0000 0.046 Uiso 1 2 calc R U P . .
C14 C 0.4666(5) 0.1392(4) 0.0000 0.0467(16) Uani 1 2 d S T P . .
H14 H 0.4207 0.1164 0.0000 0.056 Uiso 1 2 calc R U P . .
C15 C 0.5287(5) 0.0990(4) 0.0000 0.0528(18) Uani 1 2 d S T P . .
C16 C 0.5912(6) 0.1338(5) 0.0000 0.080(3) Uani 1 2 d S T P . .
H16 H 0.6346 0.1065 0.0000 0.096 Uiso 1 2 calc R U P . .
C17 C 0.5956(5) 0.2094(5) 0.0000 0.077(3) Uani 1 2 d S T P . .
H17 H 0.6414 0.2323 0.0000 0.092 Uiso 1 2 calc R U P . .
C18 C 0.5299(5) 0.0197(4) 0.0000 0.058(2) Uani 1 2 d S T P . .
H18 H 0.5752 -0.0043 0.0000 0.069 Uiso 1 2 calc R U P . .
N1 N 0.4768(5) 0.1061(4) 0.5000 0.061(2) Uani 1 2 d S T P . .
N2 N 0.5000 0.0000 0.3747(3) 0.0579(19) Uani 1 2 d S T P . .
N3 N 0.5353(3) 0.2492(3) 0.0000 0.0422(13) Uani 1 2 d S T P . .
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'
Cd Cd 0.1185 4.6533 '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 Cd1 O1 77.29(17) . 6 ?
O1 Cd1 O1 72.26(15) 3_655 8_655 ?
O1 Cd1 O1 127.44(15) . 8_655 ?
O1 Cd1 O1 82.62(18) . 3_655 ?
O1 Cd1 O1 127.44(15) 6 3_655 ?
O1 Cd1 O1 82.62(18) 6 8_655 ?
O1 Cd1 O2 173.96(13) 6 3_655 ?
O1 Cd1 O2 97.92(13) . 3_655 ?
O1 Cd1 O2 173.96(13) . 8_655 ?
O1 Cd1 O2 97.92(13) 6 8_655 ?
O1 Cd1 C12 154.77(13) . 8_655 ?
O1 Cd1 C12 27.52(13) 3_655 3_655 ?
O1 Cd1 C12 86.92(12) 8_655 3_655 ?
O1 Cd1 C12 27.52(13) 8_655 8_655 ?
O1 Cd1 C12 86.92(12) 3_655 8_655 ?
O1 Cd1 C12 91.27(13) . 3_655 ?
O1 Cd1 C12 154.77(13) 6 3_655 ?
O1 Cd1 C12 91.27(13) 6 8_655 ?
O2 Cd1 O1 103.31(13) 3_655 8_655 ?
O2 Cd1 O1 103.31(13) 8_655 3_655 ?
O2 Cd1 O1 54.65(12) 8_655 8_655 ?
O2 Cd1 O1 54.65(12) 3_655 3_655 ?
O2 Cd1 O2 86.6(2) 3_655 8_655 ?
O2 Cd1 C12 27.16(13) 8_655 8_655 ?
O2 Cd1 C12 94.57(14) 3_655 8_655 ?
O2 Cd1 C12 27.16(13) 3_655 3_655 ?
O2 Cd1 C12 94.57(14) 8_655 3_655 ?
C12 Cd1 C12 89.91(18) 3_655 8_655 ?
N3 Cd1 O1 136.57(11) . 3_655 ?
N3 Cd1 O1 92.83(15) . . ?
N3 Cd1 O1 136.57(11) . 8_655 ?
N3 Cd1 O1 92.83(15) . 6 ?
N3 Cd1 O2 83.67(14) . 3_655 ?
N3 Cd1 O2 83.67(14) . 8_655 ?
N3 Cd1 C12 110.34(14) . 3_655 ?
N3 Cd1 C12 110.34(14) . 8_655 ?
Zn1 Zn1 O3 179.2(15) 5_656 . ?
Zn1 Zn1 N1 80.8(12) 5_656 . ?
Zn1 Zn1 N1 80.3(12) 5_656 5_656 ?
Zn1 Zn1 N2 80.74(11) 5_656 5_656 ?
Zn1 Zn1 N2 80.74(11) 5_656 . ?
N1 Zn1 O3 100.0(7) . . ?
N1 Zn1 O3 98.9(7) 5_656 . ?
N1 Zn1 N1 161.1(2) . 5_656 ?
N1 Zn1 N2 88.5(2) 5_656 . ?
N1 Zn1 N2 88.52(18) . . ?
N1 Zn1 N2 88.52(18) . 5_656 ?
N1 Zn1 N2 88.5(2) 5_656 5_656 ?
N2 Zn1 O3 99.26(11) . . ?
N2 Zn1 O3 99.26(11) 5_656 . ?
N2 Zn1 N2 161.5(2) . 5_656 ?
Cd1 O1 Cd1 102.44(13) . 7_565 ?
C12 O1 Cd1 90.3(3) . 7_565 ?
C12 O1 Cd1 135.7(3) . . ?
C12 O2 Cd1 94.3(3) . 7_565 ?
C1 C1 H1 126.5 6_556 . ?
C1 C1 C2 107.1(3) 6_556 . ?
C2 C1 H1 126.5 . . ?
C3 C2 C1 123.9(5) . . ?
N1 C2 C1 109.2(4) . . ?
N1 C2 C3 126.9(5) . . ?
C2 C3 C6 116.7(5) . . ?
C4 C3 C2 124.8(5) . . ?
C4 C3 C6 118.6(4) . . ?
C3 C4 C5 124.6(5) . . ?
N2 C4 C3 125.7(4) . . ?
N2 C4 C5 109.7(5) . . ?
C4 C5 H5 126.7 . . ?
C5 C5 C4 106.7(3) 2_655 . ?
C5 C5 H5 126.7 2_655 . ?
C7 C6 C3 119.7(6) . . ?
C11 C6 C3 121.3(6) . . ?
C11 C6 C7 119.0(5) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(6) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(7) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C12 118.3(5) . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 C12 121.7(4) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(6) . . ?
C11 C10 H10 119.9 . . ?
C6 C11 C10 120.7(7) . . ?
C6 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
O1 C12 Cd1 62.2(2) . 7_565 ?
O1 C12 C9 120.2(4) . . ?
O2 C12 Cd1 58.5(2) . 7_565 ?
O2 C12 O1 120.6(4) . . ?
O2 C12 C9 119.1(4) . . ?
C9 C12 Cd1 175.5(3) . 7_565 ?
C14 C13 H13 118.3 . . ?
N3 C13 H13 118.3 . . ?
N3 C13 C14 123.5(7) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.5(7) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C18 123.8(8) . . ?
C16 C15 C14 118.0(7) . . ?
C16 C15 C18 118.2(8) . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.4(9) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 119.9 . . ?
N3 C17 C16 120.1(9) . . ?
N3 C17 H17 119.9 . . ?
C15 C18 H18 118.7 . . ?
C18 C18 C15 122.5(11) 5_655 . ?
C18 C18 H18 118.7 5_655 . ?
Zn1 N1 Zn1 18.9(2) . 5_656 ?
C2 N1 Zn1 125.8(3) 6_556 . ?
C2 N1 Zn1 125.6(3) 6_556 5_656 ?
C2 N1 Zn1 125.8(3) . . ?
C2 N1 Zn1 125.6(3) . 5_656 ?
C2 N1 C2 107.4(6) . 6_556 ?
Zn1 N2 Zn1 18.5(2) 5_656 . ?
C4 N2 Zn1 125.9(3) . 5_656 ?
C4 N2 Zn1 125.8(3) 2_655 . ?
C4 N2 Zn1 125.7(3) 2_655 5_656 ?
C4 N2 Zn1 125.7(3) . . ?
C4 N2 C4 107.3(5) . 2_655 ?
C13 N3 Cd1 127.0(5) . . ?
C13 N3 C17 117.4(7) . . ?
C17 N3 Cd1 115.5(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
Cd1 O1 2.294(3) . ?
Cd1 O1 2.429(3) 8_655 ?
Cd1 O1 2.429(3) 3_655 ?
Cd1 O1 2.294(3) 6 ?
Cd1 O2 2.348(3) 3_655 ?
Cd1 O2 2.348(3) 8_655 ?
Cd1 C12 2.746(4) 8_655 ?
Cd1 C12 2.746(4) 3_655 ?
Cd1 N3 2.252(6) . ?
Zn1 Zn1 0.670(8) 5_656 ?
Zn1 O3 2.12(3) . ?
Zn1 N1 2.042(10) 5_656 ?
Zn1 N1 2.040(9) . ?
Zn1 N2 2.083(5) . ?
Zn1 N2 2.083(5) 5_656 ?
O1 Cd1 2.429(3) 7_565 ?
O1 C12 1.268(6) . ?
O2 Cd1 2.348(3) 7_565 ?
O2 C12 1.257(6) . ?
C1 C1 1.332(11) 6_556 ?
C1 H1 0.9500 . ?
C1 C2 1.472(7) . ?
C2 C3 1.398(7) . ?
C2 N1 1.363(6) . ?
C3 C4 1.385(8) . ?
C3 C6 1.486(7) . ?
C4 C5 1.448(6) . ?
C4 N2 1.364(6) . ?
C5 C5 1.367(12) 2_655 ?
C5 H5 0.9500 . ?
C6 C7 1.380(11) . ?
C6 C11 1.365(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.401(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(8) . ?
C9 C10 1.354(9) . ?
C9 C12 1.493(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(8) . ?
C11 H11 0.9500 . ?
C12 Cd1 2.746(4) 7_565 ?
C13 H13 0.9500 . ?
C13 C14 1.394(10) . ?
C13 N3 1.338(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(12) . ?
C15 C16 1.327(14) . ?
C15 C18 1.470(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(12) . ?
C17 H17 0.9500 . ?
C17 N3 1.340(10) . ?
C18 C18 1.326(19) 5_655 ?
C18 H18 0.9500 . ?
N1 Zn1 2.042(10) 5_656 ?
N1 C2 1.363(6) 6_556 ?
N2 Zn1 2.083(5) 5_656 ?
N2 C4 1.364(6) 2_655 ?
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
Cd1 O1 C12 Cd1 -108.2(4) . . . 7_565 ?
Cd1 O1 C12 O2 -111.9(5) . . . . ?
Cd1 O1 C12 O2 -3.7(5) 7_565 . . . ?
Cd1 O1 C12 C9 67.5(6) . . . . ?
Cd1 O1 C12 C9 175.7(4) 7_565 . . . ?
Cd1 O2 C12 O1 3.8(5) 7_565 . . . ?
Cd1 O2 C12 C9 -175.6(4) 7_565 . . . ?
C1 C1 C2 C3 179.0(7) 6_556 . . . ?
C1 C1 C2 N1 0.5(8) 6_556 . . . ?
C1 C2 C3 C4 179.6(8) . . . . ?
C1 C2 C3 C6 -1.3(13) . . . . ?
C1 C2 N1 Zn1 168.6(7) . . . . ?
C1 C2 N1 Zn1 -168.1(7) . . . 5_656 ?
C1 C2 N1 C2 -0.8(13) . . . 6_556 ?
C2 C3 C4 C5 -178.8(8) . . . . ?
C2 C3 C4 N2 1.2(13) . . . . ?
C2 C3 C6 C7 -86.3(9) . . . . ?
C2 C3 C6 C11 90.8(9) . . . . ?
C3 C2 N1 Zn1 -9.9(15) . . . . ?
C3 C2 N1 Zn1 13.4(15) . . . 5_656 ?
C3 C2 N1 C2 -179.3(5) . . . 6_556 ?
C3 C4 C5 C5 -179.7(9) . . . 2_655 ?
C3 C4 N2 Zn1 -11.6(9) . . . 5_656 ?
C3 C4 N2 Zn1 11.3(9) . . . . ?
C3 C4 N2 C4 179.9(9) . . . 2_655 ?
C3 C6 C7 C8 176.1(7) . . . . ?
C3 C6 C11 C10 -177.0(6) . . . . ?
C4 C3 C6 C7 92.9(9) . . . . ?
C4 C3 C6 C11 -90.0(8) . . . . ?
C5 C4 N2 Zn1 -168.7(4) . . . . ?
C5 C4 N2 Zn1 168.4(5) . . . 5_656 ?
C5 C4 N2 C4 -0.1(4) . . . 2_655 ?
C6 C3 C4 C5 2.1(12) . . . . ?
C6 C3 C4 N2 -177.9(6) . . . . ?
C6 C7 C8 C9 2.0(13) . . . . ?
C7 C6 C11 C10 0.1(10) . . . . ?
C7 C8 C9 C10 -1.9(11) . . . . ?
C7 C8 C9 C12 178.1(7) . . . . ?
C8 C9 C10 C11 0.9(10) . . . . ?
C8 C9 C12 O1 179.7(5) . . . . ?
C8 C9 C12 O2 -0.9(8) . . . . ?
C9 C10 C11 C6 -0.1(11) . . . . ?
C10 C9 C12 O1 -0.4(7) . . . . ?
C10 C9 C12 O2 179.0(5) . . . . ?
C11 C6 C7 C8 -1.1(12) . . . . ?
C12 C9 C10 C11 -179.0(6) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C18 180.0 . . . . ?
C14 C13 N3 Cd1 180.0 . . . . ?
C14 C13 N3 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C18 C18 0.0 . . . 5_655 ?
C15 C16 C17 N3 0.0 . . . . ?
C16 C15 C18 C18 180.0 . . . 5_655 ?
C16 C17 N3 Cd1 180.0 . . . . ?
C16 C17 N3 C13 0.0 . . . . ?
C18 C15 C16 C17 180.0 . . . . ?
N1 C2 C3 C4 -2.1(15) . . . . ?
N1 C2 C3 C6 177.0(9) . . . . ?
N2 C4 C5 C5 0.3(11) . . . 2_655 ?
N3 C13 C14 C15 0.0 . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4053(17)
2 0.5947(17)
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 -0.041 -0.754 -0.324 3604.5 1055.0 ?
