#------------------------------------------------------------------------------
#$Date: 2026-05-07 01:40:24 +0200 (Thu, 07 May 2026) $
#$Revision: 305884 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/09/7720989.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_7720989
loop_
_publ_author_name
'Sooraj, M.'
'Haritha, B.'
'Remello, S. N.'
'Manoj, E.'
_publ_section_title
;
 A novel Cd4O4 cubane cluster-based complex and its bifunctional catalytic
 activity aiming for artificial photosynthesis
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00107F
_journal_year                    2026
_chemical_formula_sum            'C44 H40.15 Cd4 Cl4 N8 O6'
_chemical_formula_weight         1368.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-04-24 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0495(5)
_cell_length_b                   20.9665(7)
_cell_length_c                   15.3836(4)
_cell_measurement_reflns_used    9357
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      3.21
_cell_volume                     4854.1(3)
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            139089
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         2.713
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_description       block
_exptl_crystal_F_000             2673
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.174
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6033
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0250P)²+5.4071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5861
_reflns_number_total             6033
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00107f2.cif
_cod_data_source_block           SMC211
_cod_database_code               7720989
_shelx_shelxl_version_number     2019/3
_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_min   0.559
_shelx_estimated_absorpt_t_max   0.722
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'x-1/2, 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 0.54802(2) 0.25208(2) 0.14341(2) 0.01088(4) Uani 1 1 d . . . . .
Cd2 Cd 0.39658(2) 0.37493(2) 0.19455(2) 0.01052(4) Uani 1 1 d . . . . .
Cl1 Cl 0.55858(3) 0.26153(2) -0.02050(3) 0.01647(8) Uani 1 1 d . . . . .
Cl2 Cl 0.28844(3) 0.38057(2) 0.06964(3) 0.02008(9) Uani 1 1 d . . . . .
C1 C 0.50517(14) 0.09560(9) 0.13090(12) 0.0202(4) Uani 1 1 d . . . . .
H1 H 0.566524 0.093079 0.116795 0.024 Uiso 1 1 calc R U . . .
C2 C 0.45582(15) 0.03966(9) 0.13379(13) 0.0247(4) Uani 1 1 d . . . . .
H2 H 0.482743 -0.000338 0.121634 0.030 Uiso 1 1 calc R U . . .
C3 C 0.36700(15) 0.04347(9) 0.15468(13) 0.0253(4) Uani 1 1 d . . . . .
H3 H 0.331601 0.005986 0.156886 0.030 Uiso 1 1 calc R U . . .
C4 C 0.32972(13) 0.10255(9) 0.17245(13) 0.0207(4) Uani 1 1 d . . . . .
H4 H 0.268742 0.105946 0.187745 0.025 Uiso 1 1 calc R U . . .
C5 C 0.38301(12) 0.15698(8) 0.16757(11) 0.0149(3) Uani 1 1 d D . . . .
C7 C 0.27428(11) 0.22542(8) 0.25187(11) 0.0145(3) Uani 1 1 d D . . . .
C8 C 0.18409(12) 0.22931(9) 0.23391(13) 0.0207(4) Uani 1 1 d . . . . .
H8 H 0.163263 0.229507 0.175611 0.025 Uiso 1 1 calc R U . . .
C9 C 0.12473(13) 0.23291(11) 0.30330(14) 0.0250(4) Uani 1 1 d . . . . .
H9 H 0.062697 0.236070 0.292706 0.030 Uiso 1 1 calc R U . . .
C10 C 0.15647(12) 0.23186(10) 0.38740(14) 0.0222(4) Uani 1 1 d . . . . .
H10 H 0.116809 0.233860 0.435371 0.027 Uiso 1 1 calc R U . . .
C11 C 0.24749(12) 0.22782(9) 0.40050(12) 0.0186(3) Uani 1 1 d . . . . .
H11 H 0.269642 0.227035 0.458313 0.022 Uiso 1 1 calc R U . . .
C12 C 0.20008(12) 0.39882(8) 0.28145(12) 0.0175(3) Uani 1 1 d . . . . .
H12 H 0.180803 0.394702 0.222914 0.021 Uiso 1 1 calc R U . . .
C13 C 0.13660(12) 0.40307(10) 0.34656(13) 0.0221(4) Uani 1 1 d . . . . .
H13 H 0.075027 0.402234 0.332982 0.027 Uiso 1 1 calc R U . . .
C14 C 0.16507(13) 0.40857(11) 0.43173(14) 0.0268(4) Uani 1 1 d . . . . .
H14 H 0.123220 0.411580 0.477779 0.032 Uiso 1 1 calc R U . . .
C15 C 0.25581(13) 0.40964(10) 0.44907(12) 0.0220(4) Uani 1 1 d . . . . .
H15 H 0.276653 0.413276 0.507150 0.026 Uiso 1 1 calc R U . . .
C16 C 0.31560(11) 0.40532(8) 0.38048(11) 0.0137(3) Uani 1 1 d . . . . .
C17 C 0.41619(11) 0.40336(8) 0.39403(11) 0.0122(3) Uani 1 1 d . . . . .
H17 H 0.427916 0.388202 0.454582 0.015 Uiso 1 1 calc R U . . .
C18 C 0.45778(11) 0.46994(8) 0.38399(11) 0.0128(3) Uani 1 1 d . . . . .
C19 C 0.41735(12) 0.52476(8) 0.41754(12) 0.0181(3) Uani 1 1 d . . . . .
H19 H 0.361441 0.522161 0.445988 0.022 Uiso 1 1 calc R U . . .
C20 C 0.46019(13) 0.58293(9) 0.40859(13) 0.0212(4) Uani 1 1 d . . . . .
H20 H 0.434196 0.620668 0.431422 0.025 Uiso 1 1 calc R U . . .
C21 C 0.54153(13) 0.58555(9) 0.36590(13) 0.0211(4) Uani 1 1 d . . . . .
H21 H 0.571415 0.625020 0.357822 0.025 Uiso 1 1 calc R U . . .
C22 C 0.57785(12) 0.52909(8) 0.33546(12) 0.0182(3) Uani 1 1 d . . . . .
H22 H 0.633814 0.530449 0.306951 0.022 Uiso 1 1 calc R U . . .
N1 N 0.46945(10) 0.15335(7) 0.14733(10) 0.0158(3) Uani 1 1 d . . . . .
N2 N 0.30527(10) 0.22499(7) 0.33419(10) 0.0151(3) Uani 1 1 d . . . . .
N3 N 0.28777(10) 0.40028(7) 0.29784(9) 0.0142(3) Uani 1 1 d . . . . .
N4 N 0.53695(10) 0.47233(7) 0.34467(10) 0.0138(3) Uani 1 1 d . . . . .
C6 C 0.34534(16) 0.22433(9) 0.18124(14) 0.0133(3) Uani 0.924(3) 1 d D U P A 1
H6 H 0.317745 0.238827 0.125507 0.016 Uiso 0.924(3) 1 calc R U P A 1
O1 O 0.41261(8) 0.26715(6) 0.20339(8) 0.0084(3) Uani 0.924(3) 1 d D U P A 1
C6' C 0.3458(12) 0.2244(6) 0.1810(10) 0.0133(3) Uani 0.076(3) 1 d D U P A 2
H6' H 0.394060 0.255884 0.193050 0.016 Uiso 0.076(3) 1 calc R U P A 2
O1' O 0.3095(9) 0.2330(7) 0.0981(9) 0.0084(3) Uani 0.076(3) 1 d D U P A 2
H1' H 0.271099 0.204680 0.088718 0.013 Uiso 0.076(3) 1 calc R U P A 2
O2 O 0.45506(7) 0.36000(6) 0.33639(8) 0.0121(2) Uani 1 1 d . . . . .
O3 O 0.42761(11) 0.11345(8) 0.58237(12) 0.0315(4) Uani 1 1 d . . . . .
H3A H 0.380(2) 0.1101(16) 0.573(2) 0.047 Uiso 1 1 d . U . . .
H3B H 0.441(2) 0.1504(17) 0.569(2) 0.047 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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 O2 77.73(4) . 3_655 ?
O1 Cd1 N2 146.84(5) . 3_655 ?
O2 Cd1 N2 104.07(5) 3_655 3_655 ?
O1 Cd1 N1 70.35(5) . . ?
O2 Cd1 N1 147.81(5) 3_655 . ?
N2 Cd1 N1 104.91(5) 3_655 . ?
O1 Cd1 O1 78.88(5) . 3_655 ?
O2 Cd1 O1 75.30(4) 3_655 3_655 ?
N2 Cd1 O1 69.91(5) 3_655 3_655 ?
N1 Cd1 O1 101.97(5) . 3_655 ?
O1 Cd1 Cl1 116.87(3) . . ?
O2 Cd1 Cl1 93.39(3) 3_655 . ?
N2 Cd1 Cl1 96.20(4) 3_655 . ?
N1 Cd1 Cl1 97.13(4) . . ?
O1 Cd1 Cl1 158.69(3) 3_655 . ?
O1 Cd2 O2 76.99(4) . 3_655 ?
O1 Cd2 N3 105.00(5) . . ?
O2 Cd2 N3 148.01(5) 3_655 . ?
O1 Cd2 N4 146.28(5) . 3_655 ?
O2 Cd2 N4 69.69(5) 3_655 3_655 ?
N3 Cd2 N4 105.91(5) . 3_655 ?
O1 Cd2 O2 76.99(4) . . ?
O2 Cd2 O2 79.20(5) 3_655 . ?
N3 Cd2 O2 70.46(5) . . ?
N4 Cd2 O2 101.10(5) 3_655 . ?
O1 Cd2 Cl2 99.24(3) . . ?
O2 Cd2 Cl2 118.32(3) 3_655 . ?
N3 Cd2 Cl2 93.16(4) . . ?
N4 Cd2 Cl2 92.20(4) 3_655 . ?
O2 Cd2 Cl2 161.14(3) . . ?
N1 C1 C2 122.61(19) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.53(18) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.37(18) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.13(19) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.57(17) . . ?
N1 C5 C6' 116.0(7) . . ?
C4 C5 C6' 122.4(7) . . ?
N1 C5 C6 116.26(16) . . ?
C4 C5 C6 122.13(17) . . ?
N2 C7 C8 121.70(16) . . ?
N2 C7 C6 115.23(16) . . ?
C8 C7 C6 123.02(18) . . ?
N2 C7 C6' 115.2(8) . . ?
C8 C7 C6' 123.1(8) . . ?
C7 C8 C9 118.52(18) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 119.70(18) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 118.63(18) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N2 C11 C10 122.16(17) . . ?
N2 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
N3 C12 C13 122.64(18) . . ?
N3 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C14 C13 C12 118.42(18) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 119.14(18) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 119.26(18) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
N3 C16 C15 121.47(16) . . ?
N3 C16 C17 115.84(15) . . ?
C15 C16 C17 122.65(16) . . ?
O2 C17 C16 110.21(13) . . ?
O2 C17 C18 110.87(13) . . ?
C16 C17 C18 111.41(13) . . ?
O2 C17 H17 108.1 . . ?
C16 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
N4 C18 C19 121.57(16) . . ?
N4 C18 C17 116.24(14) . . ?
C19 C18 C17 122.12(15) . . ?
C20 C19 C18 118.93(17) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 119.42(17) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 118.25(17) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
N4 C22 C21 122.61(17) . . ?
N4 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C5 N1 C1 118.79(16) . . ?
C5 N1 Cd1 115.97(11) . . ?
C1 N1 Cd1 125.23(13) . . ?
C11 N2 C7 119.28(15) . . ?
C11 N2 Cd1 119.74(12) . 3_655 ?
C7 N2 Cd1 118.01(11) . 3_655 ?
C16 N3 C12 119.07(15) . . ?
C16 N3 Cd2 116.23(11) . . ?
C12 N3 Cd2 123.63(12) . . ?
C18 N4 C22 119.20(15) . . ?
C18 N4 Cd2 117.54(11) . 3_655 ?
C22 N4 Cd2 123.05(12) . 3_655 ?
O1 C6 C7 108.99(16) . . ?
O1 C6 C5 110.92(17) . . ?
C7 C6 C5 111.72(15) . . ?
O1 C6 H6 108.4 . . ?
C7 C6 H6 108.4 . . ?
C5 C6 H6 108.4 . . ?
C6 O1 Cd1 117.70(10) . . ?
C6 O1 Cd2 123.17(11) . . ?
Cd1 O1 Cd2 102.13(5) . . ?
C6 O1 Cd1 109.10(11) . 3_655 ?
Cd1 O1 Cd1 99.01(5) . 3_655 ?
Cd2 O1 Cd1 102.18(5) . 3_655 ?
O1' C6' C7 111.9(13) . . ?
O1' C6' C5 98.0(11) . . ?
C7 C6' C5 111.4(7) . . ?
O1' C6' H6' 111.6 . . ?
C7 C6' H6' 111.6 . . ?
C5 C6' H6' 111.6 . . ?
C6' O1' H1' 109.5 . . ?
C17 O2 Cd1 123.31(10) . 3_655 ?
C17 O2 Cd2 116.62(10) . 3_655 ?
Cd1 O2 Cd2 100.51(4) 3_655 3_655 ?
C17 O2 Cd2 110.00(9) . . ?
Cd1 O2 Cd2 104.37(5) 3_655 . ?
Cd2 O2 Cd2 98.72(5) 3_655 . ?
H3A O3 H3B 106(3) . . ?
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 2.2592(12) . ?
Cd1 O2 2.2845(12) 3_655 ?
Cd1 N2 2.3057(14) 3_655 ?
Cd1 N1 2.3847(15) . ?
Cd1 O1 2.4507(12) 3_655 ?
Cd1 Cl1 2.5342(4) . ?
Cd2 O1 2.2767(12) . ?
Cd2 O2 2.3043(11) 3_655 ?
Cd2 N3 2.3428(14) . ?
Cd2 N4 2.3527(15) 3_655 ?
Cd2 O2 2.3736(12) . ?
Cd2 Cl2 2.5208(4) . ?
C1 N1 1.349(2) . ?
C1 C2 1.389(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(2) . ?
C4 H4 0.9500 . ?
C5 N1 1.340(2) . ?
C5 C6' 1.534(9) . ?
C5 C6 1.536(2) . ?
C7 N2 1.349(2) . ?
C7 C8 1.388(2) . ?
C7 C6 1.525(2) . ?
C7 C6' 1.532(9) . ?
C8 C9 1.394(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
C11 N2 1.342(2) . ?
C11 H11 0.9500 . ?
C12 N3 1.344(2) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C16 N3 1.343(2) . ?
C16 C17 1.529(2) . ?
C17 O2 1.3982(19) . ?
C17 C18 1.538(2) . ?
C17 H17 1.0000 . ?
C18 N4 1.337(2) . ?
C18 C19 1.399(2) . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 N4 1.347(2) . ?
C22 H22 0.9500 . ?
C6 O1 1.395(3) . ?
C6 H6 1.0000 . ?
C6' O1' 1.399(11) . ?
C6' H6' 1.0000 . ?
O1' H1' 0.8400 . ?
O3 H3A 0.74(3) . ?
O3 H3B 0.83(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O3 0.95 2.58 3.333(3) 136.0 7 yes
C8 H8 Cl1 0.95 2.87 3.7925(19) 165.4 2_455 yes
C10 H10 Cl1 0.95 2.73 3.5357(19) 143.4 4 yes
C11 H11 Cl1 0.95 2.85 3.5249(19) 128.9 3_655 yes
C11 H11 Cl2 0.95 2.96 3.4968(19) 116.8 4 yes
C11 H11 O1'^b 0.95 2.60 3.263(15) 127.5 4 yes
C12 H12 Cl2 0.95 2.88 3.5400(19) 127.9 . yes
C13 H13 O3 0.95 2.59 3.348(3) 136.6 2_456 yes
C17 H17 Cl1 1.00 2.85 3.5739(17) 129.8 3_655 yes
O3 H3A Cl2 0.74(3) 2.54(4) 3.2597(17) 165(3) 4 yes
O3 H3B Cl1 0.83(4) 2.45(4) 3.2540(17) 166(3) 3_655 yes
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
N1 C1 C2 C3 -0.3(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C3 C4 C5 N1 -0.9(3) . . . . ?
C3 C4 C5 C6' 176.3(8) . . . . ?
C3 C4 C5 C6 176.45(18) . . . . ?
N2 C7 C8 C9 0.1(3) . . . . ?
C6 C7 C8 C9 -177.12(18) . . . . ?
C6' C7 C8 C9 -177.1(6) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C10 C11 N2 0.1(3) . . . . ?
N3 C12 C13 C14 -0.5(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 N3 0.1(3) . . . . ?
C14 C15 C16 C17 -177.41(18) . . . . ?
N3 C16 C17 O2 -37.3(2) . . . . ?
C15 C16 C17 O2 140.35(17) . . . . ?
N3 C16 C17 C18 86.19(18) . . . . ?
C15 C16 C17 C18 -96.1(2) . . . . ?
O2 C17 C18 N4 -18.9(2) . . . . ?
C16 C17 C18 N4 -142.03(15) . . . . ?
O2 C17 C18 C19 163.96(16) . . . . ?
C16 C17 C18 C19 40.8(2) . . . . ?
N4 C18 C19 C20 0.9(3) . . . . ?
C17 C18 C19 C20 177.84(16) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C19 C20 C21 C22 -1.5(3) . . . . ?
C20 C21 C22 N4 0.9(3) . . . . ?
C4 C5 N1 C1 0.4(3) . . . . ?
C6' C5 N1 C1 -177.0(8) . . . . ?
C6 C5 N1 C1 -177.16(17) . . . . ?
C4 C5 N1 Cd1 -179.68(13) . . . . ?
C6' C5 N1 Cd1 2.9(8) . . . . ?
C6 C5 N1 Cd1 2.8(2) . . . . ?
C2 C1 N1 C5 0.3(3) . . . . ?
C2 C1 N1 Cd1 -179.68(14) . . . . ?
C10 C11 N2 C7 -0.7(3) . . . . ?
C10 C11 N2 Cd1 159.45(15) . . . 3_655 ?
C8 C7 N2 C11 0.6(3) . . . . ?
C6 C7 N2 C11 178.00(16) . . . . ?
C6' C7 N2 C11 178.0(5) . . . . ?
C8 C7 N2 Cd1 -159.87(14) . . . 3_655 ?
C6 C7 N2 Cd1 17.53(19) . . . 3_655 ?
C6' C7 N2 Cd1 17.5(5) . . . 3_655 ?
C15 C16 N3 C12 -0.6(3) . . . . ?
C17 C16 N3 C12 177.10(15) . . . . ?
C15 C16 N3 Cd2 -169.21(14) . . . . ?
C17 C16 N3 Cd2 8.49(18) . . . . ?
C13 C12 N3 C16 0.8(3) . . . . ?
C13 C12 N3 Cd2 168.50(14) . . . . ?
C19 C18 N4 C22 -1.5(3) . . . . ?
C17 C18 N4 C22 -178.63(15) . . . . ?
C19 C18 N4 Cd2 173.42(13) . . . 3_655 ?
C17 C18 N4 Cd2 -3.73(19) . . . 3_655 ?
C21 C22 N4 C18 0.6(3) . . . . ?
C21 C22 N4 Cd2 -174.00(14) . . . 3_655 ?
N2 C7 C6 O1 -44.1(2) . . . . ?
C8 C7 C6 O1 133.26(19) . . . . ?
N2 C7 C6 C5 78.8(2) . . . . ?
C8 C7 C6 C5 -103.8(2) . . . . ?
N1 C5 C6 O1 -23.3(2) . . . . ?
C4 C5 C6 O1 159.14(16) . . . . ?
N1 C5 C6 C7 -145.15(18) . . . . ?
C4 C5 C6 C7 37.3(3) . . . . ?
C7 C6 O1 Cd1 157.69(11) . . . . ?
C5 C6 O1 Cd1 34.28(19) . . . . ?
C7 C6 O1 Cd2 -73.52(17) . . . . ?
C5 C6 O1 Cd2 163.08(11) . . . . ?
C7 C6 O1 Cd1 46.03(16) . . . 3_655 ?
C5 C6 O1 Cd1 -77.37(15) . . . 3_655 ?
N2 C7 C6' O1' -172.5(9) . . . . ?
C8 C7 C6' O1' 4.9(13) . . . . ?
N2 C7 C6' C5 78.9(14) . . . . ?
C8 C7 C6' C5 -103.8(11) . . . . ?
N1 C5 C6' O1' 97.3(11) . . . . ?
C4 C5 C6' O1' -80.1(8) . . . . ?
N1 C5 C6' C7 -145.3(10) . . . . ?
C4 C5 C6' C7 37.3(17) . . . . ?
C16 C17 O2 Cd1 -77.88(15) . . . 3_655 ?
C18 C17 O2 Cd1 158.29(10) . . . 3_655 ?
C16 C17 O2 Cd2 157.13(10) . . . 3_655 ?
C18 C17 O2 Cd2 33.30(16) . . . 3_655 ?
C16 C17 O2 Cd2 45.85(14) . . . . ?
C18 C17 O2 Cd2 -77.98(13) . . . . ?
