#------------------------------------------------------------------------------
#$Date: 2022-03-19 01:36:39 +0200 (Sat, 19 Mar 2022) $
#$Revision: 273818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/46/7244651.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_7244651
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         'C58 H32 Cd3 N8 O9'
_chemical_formula_sum            'C58 H32 Cd3 N8 O9'
_chemical_formula_weight         1322.11
_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
_atom_sites_solution_primary     dual
_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                   18.20082(11)
_cell_length_b                   18.20082(11)
_cell_length_c                   16.58899(13)
_cell_measurement_reflns_used    33136
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.6400
_cell_measurement_theta_min      2.6570
_cell_volume                     5495.43(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_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 10.00000
_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  0.0738
_diffrn_reflns_av_unetI/netI     0.0265
_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       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            71352
_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         78.079
_diffrn_reflns_theta_min         2.663
_exptl_absorpt_coefficient_mu    4.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.799
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         6053
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0813
_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)+(0.1706P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2140
_refine_ls_wR_factor_ref         0.2185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5532
_reflns_number_total             6053
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00103a3.cif
_cod_data_source_block           hmt-1-39-12
_cod_original_cell_volume        5495.43(8)
_cod_database_code               7244651
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.2940(19)
 0.7060(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C15-N4
 1.484 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O2)
5. Others
 Fixed Sof: Cd2(0.25) O3(0.25)
6.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)
;
_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 0.54643(3) 0.36579(3) 0.0000 0.06160(18) Uani 1 2 d S T P . .
Cd2 Cd 0.45057(12) -0.01523(8) 0.5000 0.1026(5) Uani 0.5 2 d S T P . .
O1 O 0.4503(2) 0.3897(3) 0.0858(2) 0.0722(9) Uani 1 1 d . . . . .
O2 O 0.3328(3) 0.3642(3) 0.0971(3) 0.0852(11) Uani 1 1 d . . . . .
O3 O 0.3392(8) -0.0629(8) 0.5000 0.0852(11) Uani 0.5 2 d S T P . .
C1 C 0.4340(6) 0.2258(4) 0.4594(4) 0.110(3) Uani 1 1 d . . . . .
H1 H 0.4237 0.2664 0.4253 0.132 Uiso 1 1 calc R U . . .
C2 C 0.4528(6) 0.1507(4) 0.4336(4) 0.107(3) Uani 1 1 d . . . . .
C3 C 0.4590(6) 0.1275(4) 0.3524(4) 0.106(3) Uani 1 1 d . . . . .
C4 C 0.4827(6) 0.0582(4) 0.3268(3) 0.104(3) Uani 1 1 d . . . . .
C5 C 0.4886(6) 0.0370(4) 0.2423(3) 0.100(2) Uani 1 1 d . . . . .
H5 H 0.4789 0.0669 0.1966 0.120 Uiso 1 1 calc R U . . .
C6 C 0.4460(5) 0.1854(4) 0.2907(3) 0.092(2) Uani 1 1 d . . . . .
C7 C 0.3744(7) 0.2006(6) 0.2692(6) 0.118(3) Uani 1 1 d . . . . .
H7 H 0.3351 0.1734 0.2923 0.142 Uiso 1 1 calc R U . . .
C8 C 0.3597(6) 0.2563(5) 0.2134(6) 0.110(3) Uani 1 1 d . . . . .
H8 H 0.3102 0.2676 0.2000 0.132 Uiso 1 1 calc R U . . .
C9 C 0.4154(4) 0.2949(3) 0.1777(3) 0.0713(13) Uani 1 1 d . . . . .
C10 C 0.4855(5) 0.2781(5) 0.1996(4) 0.104(2) Uani 1 1 d . . . . .
H10 H 0.5252 0.3051 0.1770 0.125 Uiso 1 1 calc R U . . .
C11 C 0.5003(7) 0.2216(5) 0.2546(4) 0.105(2) Uani 1 1 d . . . . .
H11 H 0.5498 0.2090 0.2663 0.126 Uiso 1 1 calc R U . . .
C12 C 0.3986(4) 0.3531(3) 0.1173(3) 0.0709(12) Uani 1 1 d . . . . .
C13 C 0.4506(8) 0.2171(5) 0.0000 0.090(3) Uani 1 2 d S T P . .
H13 H 0.4102 0.2502 0.0000 0.108 Uiso 1 2 calc R U P . .
C14 C 0.4361(11) 0.1407(7) 0.0000 0.117(5) Uani 1 2 d S T P . .
H14 H 0.3873 0.1223 0.0000 0.140 Uiso 1 2 calc R U P . .
C15 C 0.4971(12) 0.0933(6) 0.0000 0.111(4) Uani 1 2 d DS T P . .
C16 C 0.5627(10) 0.1212(6) 0.0000 0.125(5) Uani 1 2 d S T P . .
H16 H 0.6046 0.0901 0.0000 0.150 Uiso 1 2 calc R U P . .
C17 C 0.5716(10) 0.2007(6) 0.0000 0.121(4) Uani 1 2 d S T P . .
H17 H 0.6200 0.2202 0.0000 0.145 Uiso 1 2 calc R U P . .
N1 N 0.4650(8) 0.1099(5) 0.5000 0.119(4) Uani 1 2 d S T P . .
N2 N 0.5000 0.0000 0.3736(4) 0.130(5) Uani 1 2 d S T P . .
N3 N 0.5189(5) 0.2447(4) 0.0000 0.083(2) Uani 1 2 d S T P . .
N4 N 0.4746(8) 0.0151(7) 0.0000 0.133(4) Uani 1 2 d DS 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'
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 76.6(2) . 6 ?
O1 Cd1 O1 83.1(2) 6 8_655 ?
O1 Cd1 O1 83.1(2) . 3_655 ?
O1 Cd1 O1 72.90(19) 3_655 8_655 ?
O1 Cd1 O1 128.03(19) . 8_655 ?
O1 Cd1 O1 128.03(19) 6 3_655 ?
O1 Cd1 O2 173.36(17) 6 3_655 ?
O1 Cd1 O2 98.60(16) 6 8_655 ?
O1 Cd1 O2 98.60(16) . 3_655 ?
O1 Cd1 O2 173.36(17) . 8_655 ?
O1 Cd1 C12 87.62(16) 3_655 8_655 ?
O1 Cd1 C12 155.29(17) . 8_655 ?
O1 Cd1 C12 155.29(17) 6 3_655 ?
O1 Cd1 C12 87.62(16) 8_655 3_655 ?
O1 Cd1 C12 27.55(17) 3_655 3_655 ?
O1 Cd1 C12 91.54(16) 6 8_655 ?
O1 Cd1 C12 27.55(17) 8_655 8_655 ?
O1 Cd1 C12 91.54(16) . 3_655 ?
O2 Cd1 O1 54.90(15) 3_655 3_655 ?
O2 Cd1 O1 103.53(17) 8_655 3_655 ?
O2 Cd1 O1 54.90(15) 8_655 8_655 ?
O2 Cd1 O1 103.53(17) 3_655 8_655 ?
O2 Cd1 O2 85.8(2) 3_655 8_655 ?
O2 Cd1 C12 27.36(17) 8_655 8_655 ?
O2 Cd1 C12 94.61(17) 3_655 8_655 ?
O2 Cd1 C12 27.36(17) 3_655 3_655 ?
O2 Cd1 C12 94.61(17) 8_655 3_655 ?
C12 Cd1 C12 90.7(2) 3_655 8_655 ?
N3 Cd1 O1 90.9(2) . . ?
N3 Cd1 O1 137.16(15) . 3_655 ?
N3 Cd1 O1 90.9(2) . 6 ?
N3 Cd1 O1 137.16(15) . 8_655 ?
N3 Cd1 O2 84.6(2) . 3_655 ?
N3 Cd1 O2 84.6(2) . 8_655 ?
N3 Cd1 C12 111.2(2) . 3_655 ?
N3 Cd1 C12 111.2(2) . 8_655 ?
Cd2 Cd2 O3 173.9(4) 5_656 . ?
Cd2 Cd2 N1 66.3(4) 5_656 . ?
Cd2 Cd2 N1 65.4(4) 5_656 5_656 ?
Cd2 Cd2 N2 65.82(8) 5_656 . ?
Cd2 Cd2 N2 65.82(8) 5_656 5_656 ?
O3 Cd2 N1 108.6(5) . 5_656 ?
O3 Cd2 N1 119.8(5) . . ?
O3 Cd2 N2 114.03(8) . 5_656 ?
O3 Cd2 N2 114.03(8) . . ?
N1 Cd2 N1 131.7(2) . 5_656 ?
N1 Cd2 N2 80.52(14) . 5_656 ?
N1 Cd2 N2 80.52(14) . . ?
N2 Cd2 N1 80.18(14) . 5_656 ?
N2 Cd2 N1 80.18(14) 5_656 5_656 ?
N2 Cd2 N2 131.65(16) . 5_656 ?
Cd1 O1 Cd1 102.27(15) . 7_565 ?
C12 O1 Cd1 91.3(4) . 7_565 ?
C12 O1 Cd1 136.3(4) . . ?
C12 O2 Cd1 92.8(4) . 7_565 ?
C1 C1 H1 126.5 6_556 . ?
C1 C1 C2 106.9(4) 6_556 . ?
C2 C1 H1 126.5 . . ?
C3 C2 C1 124.9(6) . . ?
N1 C2 C1 108.2(6) . . ?
N1 C2 C3 126.8(7) . . ?
C2 C3 C6 115.5(6) . . ?
C4 C3 C2 125.6(6) . . ?
C4 C3 C6 118.6(5) . . ?
C3 C4 C5 123.6(6) . . ?
N2 C4 C3 127.2(5) . . ?
N2 C4 C5 109.1(6) . . ?
C4 C5 H5 127.0 . . ?
C5 C5 C4 105.9(4) 2_655 . ?
C5 C5 H5 127.0 2_655 . ?
C7 C6 C3 118.1(8) . . ?
C11 C6 C3 122.8(9) . . ?
C11 C6 C7 119.1(7) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(8) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(9) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C12 120.2(7) . . ?
C10 C9 C8 117.7(6) . . ?
C10 C9 C12 122.1(6) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(8) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C10 120.9(9) . . ?
C6 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
O1 C12 Cd1 61.2(3) . 7_565 ?
O1 C12 C9 119.9(6) . . ?
O2 C12 Cd1 59.8(3) . 7_565 ?
O2 C12 O1 120.9(5) . . ?
O2 C12 C9 119.2(5) . . ?
C9 C12 Cd1 176.6(4) . 7_565 ?
C14 C13 H13 118.6 . . ?
N3 C13 H13 118.6 . . ?
N3 C13 C14 122.7(13) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 C13 117.1(15) . . ?
C15 C14 H14 121.4 . . ?
C14 C15 N4 111.8(15) . . ?
C16 C15 C14 119.1(10) . . ?
C16 C15 N4 129.1(16) . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(14) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 118.3 . . ?
N3 C17 C16 123.5(16) . . ?
N3 C17 H17 118.3 . . ?
Cd2 N1 Cd2 48.3(2) . 5_656 ?
C2 N1 Cd2 121.4(6) . 5_656 ?
C2 N1 Cd2 122.0(5) . . ?
C2 N1 Cd2 122.0(5) 6_556 . ?
C2 N1 Cd2 121.4(6) 6_556 5_656 ?
C2 N1 C2 109.6(9) 6_556 . ?
Cd2 N2 Cd2 48.36(16) . 5_656 ?
C4 N2 Cd2 121.4(3) . 5_656 ?
C4 N2 Cd2 121.8(4) 2_655 5_656 ?
C4 N2 Cd2 121.8(4) . . ?
C4 N2 Cd2 121.4(3) 2_655 . ?
C4 N2 C4 109.9(7) . 2_655 ?
C13 N3 Cd1 124.8(7) . . ?
C17 N3 Cd1 117.0(9) . . ?
C17 N3 C13 118.2(10) . . ?
N4 N4 C15 105(2) 5_655 . ?
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 2.298(4) . ?
Cd1 O1 2.298(4) 6 ?
Cd1 O1 2.397(4) 3_655 ?
Cd1 O1 2.397(4) 8_655 ?
Cd1 O2 2.367(4) 8_655 ?
Cd1 O2 2.367(4) 3_655 ?
Cd1 C12 2.735(6) 8_655 ?
Cd1 C12 2.735(6) 3_655 ?
Cd1 N3 2.261(7) . ?
Cd2 Cd2 1.883(4) 5_656 ?
Cd2 O3 2.206(14) . ?
Cd2 N1 2.292(10) . ?
Cd2 N1 2.309(11) 5_656 ?
Cd2 N2 2.299(6) 5_656 ?
Cd2 N2 2.299(6) . ?
O1 Cd1 2.397(4) 7_565 ?
O1 C12 1.265(7) . ?
O2 Cd1 2.367(4) 7_565 ?
O2 C12 1.259(8) . ?
C1 C1 1.346(14) 6_556 ?
C1 H1 0.9500 . ?
C1 C2 1.472(11) . ?
C2 C3 1.417(9) . ?
C2 N1 1.347(8) . ?
C3 C4 1.399(11) . ?
C3 C6 1.488(8) . ?
C4 C5 1.458(7) . ?
C4 N2 1.351(7) . ?
C5 C5 1.410(15) 2_655 ?
C5 H5 0.9500 . ?
C6 C7 1.379(14) . ?
C6 C11 1.331(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.368(10) . ?
C9 C10 1.362(11) . ?
C9 C12 1.491(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(11) . ?
C11 H11 0.9500 . ?
C12 Cd1 2.735(6) 7_565 ?
C13 H13 0.9500 . ?
C13 C14 1.414(14) . ?
C13 N3 1.341(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.41(3) . ?
C15 C16 1.30(3) . ?
C15 N4 1.482(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.456(16) . ?
C17 H17 0.9500 . ?
C17 N3 1.249(18) . ?
N1 Cd2 2.309(11) 5_656 ?
N1 C2 1.347(8) 6_556 ?
N2 Cd2 2.299(6) 5_656 ?
N2 C4 1.351(7) 2_655 ?
N4 N4 1.08(3) 5_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 -109.3(5) . . . 7_565 ?
Cd1 O1 C12 O2 -111.7(6) . . . . ?
Cd1 O1 C12 O2 -2.3(6) 7_565 . . . ?
Cd1 O1 C12 C9 67.0(7) . . . . ?
Cd1 O1 C12 C9 176.3(4) 7_565 . . . ?
Cd1 O2 C12 O1 2.4(6) 7_565 . . . ?
Cd1 O2 C12 C9 -176.3(4) 7_565 . . . ?
C1 C1 C2 C3 -179.7(10) 6_556 . . . ?
C1 C1 C2 N1 -1.5(11) 6_556 . . . ?
C1 C2 C3 C4 174.5(10) . . . . ?
C1 C2 C3 C6 0.8(17) . . . . ?
C1 C2 N1 Cd2 -147.6(8) . . . 5_656 ?
C1 C2 N1 Cd2 154.9(8) . . . . ?
C1 C2 N1 C2 2.5(18) . . . 6_556 ?
C2 C3 C4 C5 -179.7(11) . . . . ?
C2 C3 C4 N2 3.8(19) . . . . ?
C2 C3 C6 C7 -83.3(11) . . . . ?
C2 C3 C6 C11 98.0(11) . . . . ?
C3 C2 N1 Cd2 -27.0(19) . . . . ?
C3 C2 N1 Cd2 30.5(18) . . . 5_656 ?
C3 C2 N1 C2 -179.4(7) . . . 6_556 ?
C3 C4 C5 C5 -177.9(12) . . . 2_655 ?
C3 C4 N2 Cd2 -31.4(13) . . . 5_656 ?
C3 C4 N2 Cd2 26.1(13) . . . . ?
C3 C4 N2 C4 177.2(14) . . . 2_655 ?
C3 C6 C7 C8 177.9(9) . . . . ?
C3 C6 C11 C10 -177.0(8) . . . . ?
C4 C3 C6 C7 102.6(11) . . . . ?
C4 C3 C6 C11 -76.1(12) . . . . ?
C5 C4 N2 Cd2 151.7(6) . . . 5_656 ?
C5 C4 N2 Cd2 -150.9(6) . . . . ?
C5 C4 N2 C4 0.3(6) . . . 2_655 ?
C6 C3 C4 C5 -6.2(16) . . . . ?
C6 C3 C4 N2 177.3(9) . . . . ?
C6 C7 C8 C9 1.8(16) . . . . ?
C7 C6 C11 C10 4.3(13) . . . . ?
C7 C8 C9 C10 -1.1(14) . . . . ?
C7 C8 C9 C12 178.9(8) . . . . ?
C8 C9 C10 C11 2.0(13) . . . . ?
C8 C9 C12 O1 178.5(7) . . . . ?
C8 C9 C12 O2 -2.8(10) . . . . ?
C9 C10 C11 C6 -3.7(14) . . . . ?
C10 C9 C12 O1 -1.6(9) . . . . ?
C10 C9 C12 O2 177.1(7) . . . . ?
C11 C6 C7 C8 -3.4(15) . . . . ?
C12 C9 C10 C11 -178.0(7) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 N4 180.0 . . . . ?
C14 C13 N3 Cd1 180.0 . . . . ?
C14 C13 N3 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 N4 N4 180.0 . . . 5_655 ?
C15 C16 C17 N3 0.0 . . . . ?
C16 C15 N4 N4 0.0 . . . 5_655 ?
C16 C17 N3 Cd1 180.0 . . . . ?
C16 C17 N3 C13 0.0 . . . . ?
N1 C2 C3 C4 -3(2) . . . . ?
N1 C2 C3 C6 -177.0(12) . . . . ?
N2 C4 C5 C5 -0.9(15) . . . 2_655 ?
N3 C13 C14 C15 0.0 . . . . ?
N4 C15 C16 C17 180.0 . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.2940(19)
2 0.7060(19)
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 -0.044 -0.221 -0.620 3449.7 626.3 ?
