# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_a_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2295917'
loop_
_audit_author_name
_audit_author_address
'Xiudu Zhang'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-09-19 deposited with the CCDC.	2024-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H54 Cr2 N24 O27'
_chemical_formula_weight         1359.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cr Cr 0.1560 1.9394 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'

_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, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   15.901(2)
_cell_length_b                   11.616(2)
_cell_length_c                   15.297(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2825.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2896
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      42.23

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             1404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.796
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9527
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.100
_diffrn_reflns_theta_max         54.006
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2665
_reflns_number_gt                1297
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0616P)²+10.5044P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2665
_refine_ls_number_parameters     261
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1740
_refine_ls_R_factor_gt           0.1063
_refine_ls_wR_factor_ref         0.2850
_refine_ls_wR_factor_gt          0.2534
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_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
O2 O 0.7661(4) 1.1625(5) 0.3796(4) 0.0842(17) Uani 1 1 d . . . A 6
O3 O 1.0688(4) 0.7571(5) 0.2677(4) 0.0862(17) Uani 1 1 d . . . A 6
O1 O 0.8937(4) 0.6693(5) 0.3871(4) 0.0884(18) Uani 1 1 d . . . A 6
N6 N 1.0929(4) 0.9336(5) 0.2050(4) 0.0653(16) Uani 1 1 d . . . A 6
N5 N 0.9615(4) 0.8693(5) 0.2139(4) 0.0647(16) Uani 1 1 d . . . A 6
N2 N 0.8404(4) 0.8068(5) 0.2941(4) 0.0662(17) Uani 1 1 d . . . A 6
N3 N 0.7313(4) 0.9764(5) 0.4211(4) 0.0680(17) Uani 1 1 d . . . A 6
N4 N 0.7868(4) 1.0047(5) 0.2895(4) 0.0654(16) Uani 1 1 d . . . A 6
N1 N 0.7766(5) 0.7753(5) 0.4214(4) 0.0710(18) Uani 1 1 d . . . A 6
C8 C 1.0436(5) 0.8446(6) 0.2327(5) 0.065(2) Uani 1 1 d . . . A 6
C4 C 0.7675(5) 0.8828(6) 0.2905(5) 0.065(2) Uani 1 1 d . . . A 6
H4 H 0.729528 0.861698 0.242628 0.078 Uiso 1 1 calc R U . A 6
C6 C 0.7614(5) 1.0583(7) 0.3647(5) 0.067(2) Uani 1 1 d . . . A 6
C3 C 0.8437(5) 0.7454(7) 0.3694(5) 0.067(2) Uani 1 1 d . . . A 6
C9 C 1.0462(5) 1.0238(6) 0.1610(5) 0.066(2) Uani 1 1 d . . . A 6
H9 H 1.067209 1.038765 0.101834 0.079 Uiso 1 1 calc R U . A 6
C10 C 1.1835(5) 0.9334(7) 0.2159(5) 0.071(2) Uani 1 1 d . . . A 6
H10A H 1.202453 0.854229 0.220647 0.085 Uiso 1 1 calc R U . A 6
H10B H 1.208900 0.965818 0.163722 0.085 Uiso 1 1 calc R U . A 6
C7 C 0.8955(5) 0.7866(6) 0.2216(5) 0.067(2) Uani 1 1 d . . . A 6
H7A H 0.920289 0.710654 0.227788 0.081 Uiso 1 1 calc R U . A 6
H7B H 0.862729 0.786890 0.168185 0.081 Uiso 1 1 calc R U . A 6
C5 C 0.7255(5) 0.8635(6) 0.3814(5) 0.068(2) Uani 1 1 d . . . A 6
H5 H 0.666898 0.838658 0.375389 0.081 Uiso 1 1 calc R U . A 6
C2 C 0.6867(8) 1.0083(11) 0.500000 0.078(3) Uani 1 2 d S T P A 6
H2A H 0.677656 1.090926 0.500000 0.094 Uiso 1 2 calc R U P A 6
H2B H 0.631972 0.971348 0.500001 0.094 Uiso 1 2 calc R U P A 6
C1 C 0.7558(9) 0.7142(9) 0.500000 0.079(4) Uani 1 2 d S T P A 6
H1A H 0.785256 0.641115 0.500001 0.094 Uiso 1 2 calc R U P A 6
H1B H 0.695969 0.698029 0.499999 0.094 Uiso 1 2 calc R U P A 6
Cr1 Cr 0.5037(2) 0.2363(3) 0.500000 0.0621(9) Uani 0.5 2 d S T P B 6
Cr2 Cr 0.500000 0.000000 0.3461(3) 0.0843(13) Uani 0.5 2 d S T P B 6
O6 O 0.5971(9) 0.2857(13) 0.500000 0.073(4) Uani 0.5 2 d S TU P B 6
O8 O 0.5765(15) -0.002(2) 0.2712(15) 0.053(6) Uani 0.25 1 d . U P B 6
O5 O 0.4463(12) 0.3360(16) 0.500000 0.098(5) Uani 0.5 2 d S TU P B 6
O9 O 0.4127(16) -0.015(2) 0.2980(16) 0.060(7) Uani 0.25 1 d . U P B 6
O7 O 0.5015(17) 0.083(3) 0.4146(17) 0.090(7) Uani 0.25 1 d . U P B 6
O14 O 0.9910(8) 0.6011(13) 0.500000 0.179(6) Uani 1 2 d S TU P C 6
H14A H 1.005027 0.528242 0.500000 0.215 Uiso 0.5 2 d R U P C 6
H14B H 0.938096 0.611401 0.500000 0.215 Uiso 0.5 2 d R U P C 6
H14C H 1.017228 0.638920 0.459339 0.215 Uiso 1 1 d R U . C 6
O15 O 0.1109(14) 0.5980(16) 0.3923(12) 0.156(7) Uani 0.5 1 d . U P D 6
H15A H 0.132791 0.549914 0.428279 0.234 Uiso 0.5 1 d R U P D 6
H15B H 0.137275 0.603440 0.343985 0.234 Uiso 0.5 1 d R U P D 6
O15A O 0.0398(13) 0.5565(15) 0.3780(11) 0.141(6) Uani 0.5 1 d . U P E 6
H15C H 0.056273 0.537688 0.326719 0.170 Uiso 0.5 1 d R U P E 6
H15D H 0.013209 0.620046 0.381513 0.170 Uiso 0.5 1 d R U P E 6
O17 O 0.7392(18) 0.407(2) 0.500000 0.164(10) Uani 0.5 2 d S TU P F 6
H17A H 0.694732 0.369815 0.500000 0.197 Uiso 0.5 2 d R U P F 6
H17B H 0.785292 0.372953 0.500000 0.197 Uiso 0.5 2 d R U P F 6
O18 O 0.0609(19) 0.786(3) 0.500000 0.206(14) Uani 0.5 2 d S T P . .
H18A H 0.077689 0.751848 0.453526 0.248 Uiso 0.25 1 d R U P . .
H18B H 0.066091 0.858437 0.500000 0.248 Uiso 0.5 2 d R U P . .
O10 O 0.4863(8) 0.1531(13) 0.5905(9) 0.096(4) Uani 0.5 1 d . U P . .


_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
O2 C6 1.234(9) . ?
O3 C8 1.217(8) . ?
O1 C3 1.220(9) . ?
N6 C8 1.365(9) . ?
N6 C9 1.451(9) . ?
N6 C10 1.450(9) . ?
N5 C8 1.367(10) . ?
N5 C7 1.427(9) . ?
N5 C9 1.487(9) 2_775 ?
N2 C3 1.356(9) . ?
N2 C7 1.433(9) . ?
N2 C4 1.458(9) . ?
N3 C6 1.371(9) . ?
N3 C5 1.449(9) . ?
N3 C2 1.448(9) . ?
N4 C6 1.369(10) . ?
N4 C10 1.418(9) 2_775 ?
N4 C4 1.449(9) . ?
N1 C3 1.375(10) . ?
N1 C1 1.435(8) . ?
N1 C5 1.443(9) . ?
C4 C5 1.558(10) . ?
C4 H4 0.9800 . ?
C9 C9 1.569(15) 2_775 ?
C9 H9 0.9800 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C5 H5 0.9800 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
Cr1 O5 1.474(19) . ?
Cr1 O6 1.592(15) . ?
Cr1 O10 1.710(14) 6_556 ?
Cr1 O10 1.710(14) . ?
Cr1 O7 2.21(3) . ?
Cr1 O7 2.21(3) 6_556 ?
Cr2 O7 1.43(3) . ?
Cr2 O7 1.43(3) 2_655 ?
Cr2 O9 1.58(3) 2_655 ?
Cr2 O9 1.58(3) . ?
Cr2 O8 1.67(2) . ?
Cr2 O8 1.67(2) 2_655 ?
Cr2 O10 2.038(15) 6_556 ?
Cr2 O10 2.038(15) 5_656 ?
O8 O9 0.49(3) 2_655 ?
O7 O10 0.85(3) 6_556 ?
O14 H14A 0.8751 . ?
O14 H14B 0.8496 . ?
O14 H14C 0.8683 . ?
O14 H14C 0.8684 6_556 ?
O15 H15A 0.8583 . ?
O15 H15B 0.8514 . ?
O15A H15C 0.8557 . ?
O15A H15D 0.8524 . ?
O17 H17A 0.8291 . ?
O17 H17B 0.8327 . ?
O18 H18A 0.8558 . ?
O18 H18B 0.8482 . ?
O18 H18A 0.8557 6_556 ?

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
C8 N6 C9 113.3(6) . . ?
C8 N6 C10 122.3(7) . . ?
C9 N6 C10 124.3(6) . . ?
C8 N5 C7 122.9(6) . . ?
C3 N2 C7 123.2(7) . . ?
C3 N2 C4 112.4(6) . . ?
C7 N2 C4 123.8(6) . . ?
C6 N3 C5 112.7(6) . . ?
C6 N3 C2 121.2(8) . . ?
C5 N3 C2 123.4(8) . . ?
C6 N4 C4 111.9(6) . . ?
C10 N4 C4 125.1(7) 2_775 . ?
C3 N1 C1 122.6(8) . . ?
C3 N1 C5 111.8(6) . . ?
C1 N1 C5 125.2(8) . . ?
O3 C8 N6 125.4(8) . . ?
O3 C8 N5 125.6(8) . . ?
N6 C8 N5 109.0(6) . . ?
N4 C4 N2 115.0(6) . . ?
N4 C4 C5 103.9(6) . . ?
N2 C4 C5 102.7(6) . . ?
N4 C4 H4 111.5 . . ?
N2 C4 H4 111.5 . . ?
C5 C4 H4 111.5 . . ?
O2 C6 N4 125.7(7) . . ?
O2 C6 N3 125.8(8) . . ?
N4 C6 N3 108.5(7) . . ?
O1 C3 N2 126.5(8) . . ?
O1 C3 N1 124.1(8) . . ?
N2 C3 N1 109.2(7) . . ?
N6 C9 H9 112.5 . . ?
N5 C9 H9 112.5 2_775 . ?
C9 C9 H9 112.5 2_775 . ?
N4 C10 N6 114.8(6) 2_775 . ?
N4 C10 H10A 108.6 2_775 . ?
N6 C10 H10A 108.6 . . ?
N4 C10 H10B 108.6 2_775 . ?
N6 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
N5 C7 N2 113.8(6) . . ?
N5 C7 H7A 108.8 . . ?
N2 C7 H7A 108.8 . . ?
N5 C7 H7B 108.8 . . ?
N2 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N1 C5 N3 115.4(6) . . ?
N1 C5 C4 103.8(6) . . ?
N3 C5 C4 102.6(6) . . ?
N1 C5 H5 111.5 . . ?
N3 C5 H5 111.5 . . ?
C4 C5 H5 111.5 . . ?
N3 C2 N3 112.8(9) 6_556 . ?
N3 C2 H2A 109.0 6_556 . ?
N3 C2 H2A 109.0 . . ?
N3 C2 H2B 109.0 6_556 . ?
N3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1A 108.8 6_556 . ?
N1 C1 H1B 108.8 . . ?
N1 C1 H1B 108.8 6_556 . ?
H1A C1 H1B 107.7 . . ?
O5 Cr1 O6 107.1(9) . . ?
O5 Cr1 O10 110.1(6) . 6_556 ?
O6 Cr1 O10 110.8(5) . 6_556 ?
O5 Cr1 O10 110.1(6) . . ?
O6 Cr1 O10 110.8(5) . . ?
O10 Cr1 O10 108.0(10) 6_556 . ?
O5 Cr1 O7 128.5(8) . . ?
O6 Cr1 O7 107.8(8) . . ?
O10 Cr1 O7 20.5(8) 6_556 . ?
O10 Cr1 O7 91.2(9) . . ?
O10 Cr1 O7 91.2(9) 6_556 6_556 ?
O10 Cr1 O7 20.5(8) . 6_556 ?
O7 Cr2 O9 115.5(14) . . ?
O7 Cr2 O9 104.6(14) 2_655 . ?
O9 Cr2 O9 124.6(19) 2_655 . ?
O7 Cr2 O8 120.1(14) . . ?
O7 Cr2 O8 120.5(14) 2_655 . ?
O9 Cr2 O8 16.9(12) 2_655 . ?
O9 Cr2 O8 108.6(13) . . ?
O7 Cr2 O10 20.0(12) . 6_556 ?
O7 Cr2 O10 103.8(12) 2_655 6_556 ?
O9 Cr2 O10 102.7(10) 2_655 6_556 ?
O9 Cr2 O10 102.9(10) . 6_556 ?
O8 Cr2 O10 114.6(9) . 6_556 ?
O8 Cr2 O10 103.7(9) 2_655 6_556 ?
O10 Cr2 O10 123.1(8) 6_556 5_656 ?
O9 O8 Cr2 71(5) 2_655 . ?
O8 O9 Cr2 92(5) 2_655 . ?
O10 O7 Cr2 125(3) 6_556 . ?
O10 O7 Cr1 45(2) 6_556 . ?
Cr2 O7 Cr1 169.0(18) . . ?
H14A O14 H14B 112.9 . . ?
H14A O14 H14C 111.5 . . ?
H14B O14 H14C 113.8 . . ?
H15A O15 H15B 113.9 . . ?
H15A O15 H15C 111.1 . . ?
H15B O15 H15C 74.9 . . ?
H15C O15A H15D 115.5 . . ?
H17A O17 H17B 120.2 . . ?
H18A O18 H18B 115.3 . . ?
H18A O18 H18A 112.4 . 6_556 ?
H18B O18 H18A 115.3 . 6_556 ?
O7 O10 Cr1 115(3) 6_556 . ?

_refine_diff_density_max         0.844
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.122



