#------------------------------------------------------------------------------
#$Date: 2025-11-29 20:07:50 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303685 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/09/7250937.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_7250937
loop_
_publ_author_name
'Ernst, Michelle'
'Poręba, Tomasz'
_publ_section_title
;
 Structural adaptation in a cadmium--porphyrin MOF through solvent-driven
 change of interpenetration
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              7032
_journal_page_last               7037
_journal_paper_doi               10.1039/D5CE00815H
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C40 H26 Cd Cl2 N8'
_chemical_formula_sum            'C40 H26 Cd Cl2 N8'
_chemical_formula_weight         801.99
_chemical_name_common            ESRF-1
_chemical_name_systematic
catena-[(m4-5,10,15,20-tetrakis(4-Pyridyl)porphyrin-N,N',N'',N''')-bis(chloro)-cadmium(ii)]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-03-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-08-12 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8121(2)
_cell_length_b                   15.6630(2)
_cell_length_c                   20.3134(4)
_cell_measurement_reflns_used    4398
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      21.3600
_cell_measurement_theta_min      1.8450
_cell_volume                     4076.41(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.50  80.00   0.50    0.50    --    0.00   0.00   0.00  209
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0086777000
_diffrn_orient_matrix_UB_12      0.0098008000
_diffrn_orient_matrix_UB_13      0.0178860000
_diffrn_orient_matrix_UB_21      0.0196099000
_diffrn_orient_matrix_UB_22      -0.0203471000
_diffrn_orient_matrix_UB_23      0.0028355000
_diffrn_orient_matrix_UB_31      0.0237376000
_diffrn_orient_matrix_UB_32      0.0132239000
_diffrn_orient_matrix_UB_33      -0.0088977000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40988
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15493
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        14.237
_diffrn_reflns_theta_max         14.843
_diffrn_reflns_theta_min         1.655
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_recrystallization_method
'thermal desolvation of AGISUI at 393 K for 1.5h'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1204P)²+7.0131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3415
_reflns_number_total             4070
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00815h2.cif
_cod_data_source_block           mof_amb_0023
_cod_depositor_comments          'Adding full bibliography for 7250937.cif.'
_cod_database_code               7250937
_shelx_shelxl_version_number     2017/1
_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   0.971
_shelx_estimated_absorpt_t_min   0.931
_reflns_odcompleteness_completeness 75.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     21.61
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: H1(0.5) H2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C4(H4), C19(H19), C22(H22), C3(H3), C21(H21), C9(H9),
 C18(H18), C8(H8), C17(H17), C16(H16), C13(H13), C14(H14)
;
_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 18.488
_oxdiff_exptl_absorpt_empirical_full_min 0.298
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, 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
Cd1 Cd 0.250000 0.500000 0.07508(2) 0.0429(3) Uani 1 2 d S T P . .
Cl2 Cl 0.41088(12) 0.59910(10) 0.08174(8) 0.0637(4) Uani 1 1 d . . . . .
N5 N 0.250000 0.500000 0.9565(4) 0.0476(15) Uani 1 2 d S T P . .
N1 N 0.3310(3) 0.5632(3) 0.6462(2) 0.0486(10) Uani 1 1 d . . . . .
H1 H 0.298941 0.534245 0.616439 0.058 Uiso 0.5 1 calc R U P A -1
N2 N 0.3311(3) 0.5643(3) 0.5014(2) 0.0493(10) Uani 1 1 d . . . . .
H2 H 0.300231 0.534226 0.530961 0.059 Uiso 0.5 1 calc R U P B -1
N3 N 0.250000 0.500000 0.1926(4) 0.0557(17) Uani 1 2 d S T P . .
N4 N 0.6393(4) 0.8742(3) 0.5737(2) 0.0523(11) Uani 1 1 d . . . . .
C11 C 0.250000 0.500000 0.4029(4) 0.0489(18) Uani 1 2 d S T P . .
C15 C 0.5067(4) 0.7325(3) 0.5744(2) 0.0494(12) Uani 1 1 d . . . . .
C10 C 0.3181(5) 0.5563(3) 0.4358(3) 0.0505(12) Uani 1 1 d . . . . .
C2 C 0.3198(4) 0.5546(3) 0.7134(3) 0.0493(12) Uani 1 1 d . . . . .
C1 C 0.250000 0.500000 0.7452(4) 0.0484(18) Uani 1 2 d S T P . .
C12 C 0.250000 0.500000 0.3296(4) 0.0475(17) Uani 1 2 d S T P . .
C6 C 0.4343(5) 0.6576(3) 0.5741(2) 0.0524(13) Uani 1 1 d . . . . .
C4 C 0.4391(5) 0.6577(4) 0.6977(3) 0.0578(14) Uani 1 1 d . . . . .
H4 H 0.489082 0.699965 0.704022 0.069 Uiso 1 1 calc R U . . .
C20 C 0.250000 0.500000 0.8185(4) 0.0481(17) Uani 1 2 d S T P . .
C19 C 0.4691(5) 0.8140(4) 0.5785(3) 0.0642(16) Uani 1 1 d . . . . .
H19 H 0.397626 0.823533 0.581590 0.077 Uiso 1 1 calc R U . . .
C22 C 0.3276(5) 0.4658(5) 0.9224(3) 0.0610(15) Uani 1 1 d . . . . .
H22 H 0.382824 0.441544 0.945406 0.073 Uiso 1 1 calc R U . . .
C3 C 0.3886(5) 0.6150(4) 0.7455(3) 0.0591(14) Uani 1 1 d . . . . .
H3 H 0.396302 0.622759 0.790620 0.071 Uiso 1 1 calc R U . . .
C5 C 0.4028(4) 0.6267(3) 0.6357(2) 0.0494(12) Uani 1 1 d . . . . .
C7 C 0.4008(4) 0.6274(3) 0.5129(3) 0.0531(12) Uani 1 1 d . . . . .
C21 C 0.3309(5) 0.4642(5) 0.8550(3) 0.0630(15) Uani 1 1 d . . . . .
H21 H 0.387279 0.439229 0.833535 0.076 Uiso 1 1 calc R U . . .
C9 C 0.3824(6) 0.6197(4) 0.4032(3) 0.0705(18) Uani 1 1 d . . . . .
H9 H 0.388146 0.628529 0.358032 0.085 Uiso 1 1 calc R U . . .
C18 C 0.5375(5) 0.8821(4) 0.5779(3) 0.0622(15) Uani 1 1 d . . . . .
H18 H 0.509822 0.936828 0.580665 0.075 Uiso 1 1 calc R U . . .
C8 C 0.4325(6) 0.6636(4) 0.4510(3) 0.0720(19) Uani 1 1 d . . . . .
H8 H 0.478762 0.708710 0.445031 0.086 Uiso 1 1 calc R U . . .
C17 C 0.6757(6) 0.7956(5) 0.5662(4) 0.084(2) Uani 1 1 d . . . . .
H17 H 0.746843 0.788808 0.558741 0.101 Uiso 1 1 calc R U . . .
C16 C 0.6144(6) 0.7233(5) 0.5689(5) 0.095(3) Uani 1 1 d . . . . .
H16 H 0.644525 0.669357 0.566985 0.115 Uiso 1 1 calc R U . . .
C13 C 0.3397(6) 0.4855(5) 0.2953(4) 0.0713(17) Uani 1 1 d . . . . .
H13 H 0.402261 0.476367 0.317455 0.086 Uiso 1 1 calc R U . . .
C14 C 0.3367(6) 0.4845(5) 0.2273(4) 0.0715(18) Uani 1 1 d . . . . .
H14 H 0.397948 0.472533 0.204511 0.086 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 -0.0011 0.0005 '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 -1.2875 2.9277 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0374 0.0521 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0016 0.0010 '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
Cl2 Cd1 Cl2 174.00(8) 2_565 . ?
N5 Cd1 Cl2 93.00(4) 1_554 2_565 ?
N5 Cd1 Cl2 93.00(4) 1_554 . ?
N5 Cd1 N4 89.36(10) 1_554 8_655 ?
N5 Cd1 N4 89.36(10) 1_554 7_575 ?
N3 Cd1 Cl2 87.00(4) . 2_565 ?
N3 Cd1 Cl2 87.00(4) . . ?
N3 Cd1 N5 180.0 . 1_554 ?
N3 Cd1 N4 90.64(10) . 7_575 ?
N3 Cd1 N4 90.64(10) . 8_655 ?
N4 Cd1 Cl2 91.28(12) 8_655 . ?
N4 Cd1 Cl2 88.79(12) 8_655 2_565 ?
N4 Cd1 Cl2 91.28(12) 7_575 2_565 ?
N4 Cd1 Cl2 88.79(12) 7_575 . ?
N4 Cd1 N4 178.7(2) 8_655 7_575 ?
C22 N5 Cd1 121.6(4) . 1_556 ?
C22 N5 Cd1 121.6(4) 2_565 1_556 ?
C22 N5 C22 116.8(7) . 2_565 ?
C2 N1 H1 126.4 . . ?
C5 N1 H1 126.5 . . ?
C5 N1 C2 107.1(4) . . ?
C10 N2 H2 125.7 . . ?
C10 N2 C7 108.7(4) . . ?
C7 N2 H2 125.7 . . ?
C14 N3 Cd1 121.8(4) 2_565 . ?
C14 N3 Cd1 121.8(4) . . ?
C14 N3 C14 116.4(9) . 2_565 ?
C18 N4 Cd1 120.2(4) . 7_676 ?
C18 N4 C17 116.4(5) . . ?
C17 N4 Cd1 123.4(4) . 7_676 ?
C10 C11 C10 123.5(8) 2_565 . ?
C10 C11 C12 118.3(4) . . ?
C10 C11 C12 118.3(4) 2_565 . ?
C19 C15 C6 120.9(5) . . ?
C19 C15 C16 116.8(5) . . ?
C16 C15 C6 122.2(6) . . ?
N2 C10 C11 127.1(5) . . ?
N2 C10 C9 108.5(5) . . ?
C11 C10 C9 124.4(6) . . ?
N1 C2 C1 125.7(5) . . ?
N1 C2 C3 108.6(4) . . ?
C1 C2 C3 125.7(6) . . ?
C2 C1 C2 125.0(8) 2_565 . ?
C2 C1 C20 117.5(4) . . ?
C2 C1 C20 117.5(4) 2_565 . ?
C13 C12 C11 120.7(4) 2_565 . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 C13 118.6(9) 2_565 . ?
C5 C6 C15 116.5(4) . . ?
C7 C6 C15 117.4(4) . . ?
C7 C6 C5 126.1(5) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.1(5) . . ?
C5 C4 H4 126.0 . . ?
C21 C20 C1 122.2(4) . . ?
C21 C20 C1 122.2(4) 2_565 . ?
C21 C20 C21 115.7(8) . 2_565 ?
C15 C19 H19 120.1 . . ?
C15 C19 C18 119.8(6) . . ?
C18 C19 H19 120.1 . . ?
N5 C22 H22 118.2 . . ?
N5 C22 C21 123.6(6) . . ?
C21 C22 H22 118.2 . . ?
C2 C3 H3 126.5 . . ?
C4 C3 C2 107.1(5) . . ?
C4 C3 H3 126.5 . . ?
N1 C5 C6 125.6(4) . . ?
N1 C5 C4 109.1(4) . . ?
C6 C5 C4 125.2(5) . . ?
N2 C7 C6 127.2(4) . . ?
N2 C7 C8 108.9(5) . . ?
C6 C7 C8 123.8(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(6) . . ?
C22 C21 H21 119.9 . . ?
C10 C9 H9 126.6 . . ?
C8 C9 C10 106.8(5) . . ?
C8 C9 H9 126.6 . . ?
N4 C18 C19 124.0(6) . . ?
N4 C18 H18 118.0 . . ?
C19 C18 H18 118.0 . . ?
C7 C8 H8 126.5 . . ?
C9 C8 C7 107.1(5) . . ?
C9 C8 H8 126.5 . . ?
N4 C17 H17 118.0 . . ?
N4 C17 C16 123.9(7) . . ?
C16 C17 H17 118.0 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.9(7) . . ?
C17 C16 H16 120.6 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(7) . . ?
C14 C13 H13 120.4 . . ?
N3 C14 C13 123.2(7) . . ?
N3 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
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 Cl2 2.5838(17) 2_565 ?
Cd1 Cl2 2.5838(17) . ?
Cd1 N5 2.408(7) 1_554 ?
Cd1 N3 2.387(8) . ?
Cd1 N4 2.428(4) 8_655 ?
Cd1 N4 2.428(4) 7_575 ?
N5 C22 1.325(7) 2_565 ?
N5 C22 1.325(7) . ?
N1 H1 0.8600 . ?
N1 C2 1.381(6) . ?
N1 C5 1.371(6) . ?
N2 H2 0.8600 . ?
N2 C10 1.349(7) . ?
N2 C7 1.352(6) . ?
N3 C14 1.337(8) . ?
N3 C14 1.337(8) 2_565 ?
N4 C18 1.313(9) . ?
N4 C17 1.325(9) . ?
C11 C10 1.408(7) 2_565 ?
C11 C10 1.408(7) . ?
C11 C12 1.490(12) . ?
C15 C6 1.496(7) . ?
C15 C19 1.367(9) . ?
C15 C16 1.392(10) . ?
C10 C9 1.451(7) . ?
C2 C1 1.395(6) . ?
C2 C3 1.447(7) . ?
C1 C20 1.489(12) . ?
C12 C13 1.363(9) 2_565 ?
C12 C13 1.363(9) . ?
C6 C5 1.402(7) . ?
C6 C7 1.398(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.345(8) . ?
C4 C5 1.429(7) . ?
C20 C21 1.392(7) . ?
C20 C21 1.392(7) 2_565 ?
C19 H19 0.9300 . ?
C19 C18 1.380(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.370(8) . ?
C3 H3 0.9300 . ?
C7 C8 1.437(7) . ?
C21 H21 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.352(9) . ?
C18 H18 0.9300 . ?
C8 H8 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.379(10) . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.383(10) . ?
C14 H14 0.9300 . ?
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 N5 C22 C21 179.9(6) 1_556 . . . ?
Cd1 N3 C14 C13 178.9(5) . . . . ?
Cd1 N4 C18 C19 -179.0(5) 7_676 . . . ?
Cd1 N4 C17 C16 176.4(7) 7_676 . . . ?
N5 C22 C21 C20 0.2(11) . . . . ?
N1 C2 C1 C2 -0.1(4) . . . 2_565 ?
N1 C2 C1 C20 179.9(4) . . . . ?
N1 C2 C3 C4 -0.2(7) . . . . ?
N2 C10 C9 C8 0.3(9) . . . . ?
N2 C7 C8 C9 -1.3(9) . . . . ?
N4 C17 C16 C15 5.4(13) . . . . ?
C11 C10 C9 C8 177.1(6) . . . . ?
C11 C12 C13 C14 178.9(5) . . . . ?
C15 C6 C5 N1 174.8(5) . . . . ?
C15 C6 C5 C4 -4.0(9) . . . . ?
C15 C6 C7 N2 -175.8(6) . . . . ?
C15 C6 C7 C8 0.5(10) . . . . ?
C15 C19 C18 N4 -0.1(10) . . . . ?
C10 N2 C7 C6 178.3(6) . . . . ?
C10 N2 C7 C8 1.5(7) . . . . ?
C10 C11 C10 N2 1.6(5) 2_565 . . . ?
C10 C11 C10 C9 -174.6(7) 2_565 . . . ?
C10 C11 C12 C13 -123.5(5) . . . 2_565 ?
C10 C11 C12 C13 -123.5(5) 2_565 . . . ?
C10 C11 C12 C13 56.5(5) 2_565 . . 2_565 ?
C10 C11 C12 C13 56.5(5) . . . . ?
C10 C9 C8 C7 0.6(9) . . . . ?
C2 N1 C5 C6 -177.8(6) . . . . ?
C2 N1 C5 C4 1.1(6) . . . . ?
C2 C1 C20 C21 107.9(4) 2_565 . . . ?
C2 C1 C20 C21 -72.1(4) 2_565 . . 2_565 ?
C2 C1 C20 C21 107.9(4) . . . 2_565 ?
C2 C1 C20 C21 -72.1(4) . . . . ?
C1 C2 C3 C4 -177.2(5) . . . . ?
C1 C20 C21 C22 179.9(5) . . . . ?
C12 C11 C10 N2 -178.4(5) . . . . ?
C12 C11 C10 C9 5.4(7) . . . . ?
C12 C13 C14 N3 2.3(11) . . . . ?
C6 C15 C19 C18 -179.3(5) . . . . ?
C6 C15 C16 C17 176.8(7) . . . . ?
C6 C7 C8 C9 -178.3(7) . . . . ?
C19 C15 C6 C5 -85.3(7) . . . . ?
C19 C15 C6 C7 91.9(7) . . . . ?
C19 C15 C16 C17 -1.6(11) . . . . ?
C22 N5 C22 C21 -0.1(6) 2_565 . . . ?
C3 C2 C1 C2 176.4(6) . . . 2_565 ?
C3 C2 C1 C20 -3.6(6) . . . . ?
C3 C4 C5 N1 -1.3(7) . . . . ?
C3 C4 C5 C6 177.6(6) . . . . ?
C5 N1 C2 C1 176.4(5) . . . . ?
C5 N1 C2 C3 -0.6(6) . . . . ?
C5 C6 C7 N2 1.1(11) . . . . ?
C5 C6 C7 C8 177.5(6) . . . . ?
C5 C4 C3 C2 0.9(7) . . . . ?
C7 N2 C10 C11 -177.8(5) . . . . ?
C7 N2 C10 C9 -1.1(7) . . . . ?
C7 C6 C5 N1 -2.2(11) . . . . ?
C7 C6 C5 C4 179.0(6) . . . . ?
C21 C20 C21 C22 -0.1(5) 2_565 . . . ?
C18 N4 C17 C16 -6.3(11) . . . . ?
C17 N4 C18 C19 3.6(9) . . . . ?
C16 C15 C6 C5 96.4(8) . . . . ?
C16 C15 C6 C7 -86.4(8) . . . . ?
C16 C15 C19 C18 -0.9(9) . . . . ?
C13 C12 C13 C14 -1.1(5) 2_565 . . . ?
C14 N3 C14 C13 -1.1(5) 2_565 . . . ?
