# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SMC211
_database_code_depnum_ccdc_archive 'CCDC 2446327'
loop_
_audit_author_name
_audit_author_address
'Dr. Shobhana Krishnaswamy'
;IIT Madras
India
;
_audit_update_record             
;
2025-04-24 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H40.15 Cd4 Cl4 N8 O6'
_chemical_formula_weight         1368.39

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

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'

_cell_length_a                   15.0495(5)
_cell_length_b                   20.9665(7)
_cell_length_c                   15.3836(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4854.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9357
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_F_000             2673
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.174
_exptl_absorpt_coefficient_mu    2.004
_shelx_estimated_absorpt_T_min   0.559
_shelx_estimated_absorpt_T_max   0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4986
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            139089
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.713
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6033
_reflns_number_gt                5861
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+5.4071P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6033
_refine_ls_number_parameters     312
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0522
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 . . .


_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
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_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_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) . . . . ?

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

_refine_diff_density_max         0.997
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.086



