# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2083244'
loop_
_audit_author_name
_audit_author_address
Cr-CP Tianjin
_audit_update_record             
;
2021-05-12 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 Cr2 N8 O10'
_chemical_formula_weight         606.37

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'
Cr Cr 0.3209 0.6236 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   7.2581(15)
_cell_length_b                   19.176(4)
_cell_length_c                   7.9267(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.24(3)
_cell_angle_gamma                90
_cell_volume                     1078.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    2972
_cell_measurement_theta_min      2.1241
_cell_measurement_theta_max      27.8585

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_F_000             612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.087
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8742
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11829
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.836
_diffrn_reflns_theta_max         27.786
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2550
_reflns_number_gt                2359
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0230P)²+6.7056P] 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         2550
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.1686
_refine_ls_wR_factor_gt          0.1656
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_restrained_S_all      1.230
_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
Cr1 Cr 1.10925(12) 0.05063(4) 0.62446(10) 0.0241(2) Uani 1 1 d . . . . .
O1 O 1.4405(7) 0.2192(3) 0.6086(7) 0.0540(13) Uani 1 1 d . . . . .
O2 O 1.3373(6) 0.1089(2) 0.6306(5) 0.0321(9) Uani 1 1 d . . . . .
O3 O 0.9142(6) -0.08912(19) 0.1484(4) 0.0279(8) Uani 1 1 d . . . . .
O4 O 0.8281(6) -0.0767(2) -0.1390(5) 0.0342(9) Uani 1 1 d . . . . .
O9 O 0.8708(5) -0.00151(19) 0.5863(4) 0.0238(8) Uani 1 1 d . . . . .
H9 H 0.8389 -0.0167 0.6761 0.036 Uiso 1 1 d R U . . .
N1 N 0.9893(7) 0.1392(2) 0.5031(6) 0.0265(9) Uani 1 1 d . . . . .
N2 N 0.8180(7) 0.1657(2) 0.4292(6) 0.0303(10) Uani 1 1 d . . . . .
N3 N 0.6610(6) 0.0862(2) 0.2132(6) 0.0272(10) Uani 1 1 d . . . . .
N4 N 0.7503(6) 0.0242(2) 0.2111(5) 0.0236(9) Uani 1 1 d . . . . .
C1 C 1.3125(9) 0.1747(3) 0.5915(8) 0.0360(13) Uani 1 1 d . . . . .
C2 C 1.1120(9) 0.1933(3) 0.5152(7) 0.0319(12) Uani 1 1 d . . . . .
C3 C 1.0188(11) 0.2531(3) 0.4485(9) 0.0456(16) Uani 1 1 d . . . . .
H3 H 1.0724 0.2980 0.4426 0.055 Uiso 1 1 calc R U . . .
C4 C 0.8340(10) 0.2349(3) 0.3927(9) 0.0435(16) Uani 1 1 d . . . . .
H4 H 0.7346 0.2648 0.3385 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6526(9) 0.1212(3) 0.3746(7) 0.0332(12) Uani 1 1 d . . . . .
H5A H 0.6478 0.0861 0.4650 0.040 Uiso 1 1 calc R U . . .
H5B H 0.5368 0.1499 0.3587 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6065(8) 0.1123(3) 0.0519(7) 0.0312(12) Uani 1 1 d . . . . .
H6 H 0.5446 0.1556 0.0219 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6563(8) 0.0651(3) -0.0609(7) 0.0329(13) Uani 1 1 d . . . . .
H7 H 0.6347 0.0684 -0.1831 0.039 Uiso 1 1 calc R U . . .
C8 C 0.7456(7) 0.0114(3) 0.0442(6) 0.0255(11) Uani 1 1 d . . . . .
C9 C 0.8338(8) -0.0557(3) 0.0096(6) 0.0269(11) Uani 1 1 d . . . . .


_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
Cr1 O9 1.950(3) 3_756 ?
Cr1 O9 1.966(4) . ?
Cr1 O3 1.986(4) 3_756 ?
Cr1 O2 1.989(4) . ?
Cr1 N1 2.052(4) . ?
Cr1 N4 2.058(4) 3_756 ?
Cr1 Cr1 2.9754(18) 3_756 ?
O1 C1 1.247(7) . ?
O2 C1 1.302(7) . ?
O3 C9 1.299(6) . ?
O3 Cr1 1.986(4) 3_756 ?
O4 C9 1.237(6) . ?
O9 Cr1 1.950(3) 3_756 ?
O9 H9 0.8464 . ?
N1 N2 1.356(6) . ?
N1 C2 1.357(7) . ?
N2 C4 1.369(7) . ?
N2 C5 1.461(8) . ?
N3 C6 1.351(7) . ?
N3 N4 1.356(6) . ?
N3 C5 1.458(7) . ?
N4 C8 1.338(6) . ?
N4 Cr1 2.058(4) 3_756 ?
C1 C2 1.496(9) . ?
C2 C3 1.378(8) . ?
C3 C4 1.366(10) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.373(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.489(8) . ?

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
O9 Cr1 O9 81.08(16) 3_756 . ?
O9 Cr1 O3 172.90(15) 3_756 3_756 ?
O9 Cr1 O3 94.98(15) . 3_756 ?
O9 Cr1 O2 94.59(16) 3_756 . ?
O9 Cr1 O2 172.04(15) . . ?
O3 Cr1 O2 89.99(16) 3_756 . ?
O9 Cr1 N1 95.71(16) 3_756 . ?
O9 Cr1 N1 94.40(17) . . ?
O3 Cr1 N1 90.46(17) 3_756 . ?
O2 Cr1 N1 79.31(18) . . ?
O9 Cr1 N4 95.10(16) 3_756 3_756 ?
O9 Cr1 N4 92.55(16) . 3_756 ?
O3 Cr1 N4 79.10(16) 3_756 3_756 ?
O2 Cr1 N4 94.50(17) . 3_756 ?
N1 Cr1 N4 167.93(18) . 3_756 ?
O9 Cr1 Cr1 40.74(11) 3_756 3_756 ?
O9 Cr1 Cr1 40.34(10) . 3_756 ?
O3 Cr1 Cr1 135.04(12) 3_756 3_756 ?
O2 Cr1 Cr1 134.97(12) . 3_756 ?
N1 Cr1 Cr1 96.66(14) . 3_756 ?
N4 Cr1 Cr1 95.03(13) 3_756 3_756 ?
C1 O2 Cr1 117.8(4) . . ?
C9 O3 Cr1 118.4(3) . 3_756 ?
Cr1 O9 Cr1 98.92(15) 3_756 . ?
Cr1 O9 H9 129.6 3_756 . ?
Cr1 O9 H9 115.8 . . ?
N2 N1 C2 105.8(4) . . ?
N2 N1 Cr1 140.5(4) . . ?
C2 N1 Cr1 113.1(4) . . ?
N1 N2 C4 110.1(5) . . ?
N1 N2 C5 122.0(4) . . ?
C4 N2 C5 127.2(5) . . ?
C6 N3 N4 110.9(4) . . ?
C6 N3 C5 127.0(5) . . ?
N4 N3 C5 121.6(4) . . ?
C8 N4 N3 105.1(4) . . ?
C8 N4 Cr1 113.8(3) . 3_756 ?
N3 N4 Cr1 141.0(3) . 3_756 ?
O1 C1 O2 125.1(6) . . ?
O1 C1 C2 121.3(6) . . ?
O2 C1 C2 113.6(5) . . ?
N1 C2 C3 110.4(6) . . ?
N1 C2 C1 114.4(5) . . ?
C3 C2 C1 135.2(6) . . ?
C4 C3 C2 106.3(6) . . ?
C4 C3 H3 126.9 . . ?
C2 C3 H3 126.9 . . ?
C3 C4 N2 107.5(6) . . ?
C3 C4 H4 126.3 . . ?
N2 C4 H4 126.3 . . ?
N3 C5 N2 110.1(5) . . ?
N3 C5 H5A 109.6 . . ?
N2 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
N2 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N3 C6 C7 107.9(5) . . ?
N3 C6 H6 126.0 . . ?
C7 C6 H6 126.0 . . ?
C6 C7 C8 104.5(5) . . ?
C6 C7 H7 127.7 . . ?
C8 C7 H7 127.7 . . ?
N4 C8 C7 111.5(5) . . ?
N4 C8 C9 114.7(4) . . ?
C7 C8 C9 133.8(5) . . ?
O4 C9 O3 124.4(5) . . ?
O4 C9 C8 121.8(5) . . ?
O3 C9 C8 113.8(4) . . ?

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
C2 N1 N2 C4 1.1(6) . . . . ?
Cr1 N1 N2 C4 170.9(5) . . . . ?
C2 N1 N2 C5 172.1(5) . . . . ?
Cr1 N1 N2 C5 -18.1(8) . . . . ?
C6 N3 N4 C8 -1.6(6) . . . . ?
C5 N3 N4 C8 -174.2(5) . . . . ?
C6 N3 N4 Cr1 175.8(4) . . . 3_756 ?
C5 N3 N4 Cr1 3.2(8) . . . 3_756 ?
Cr1 O2 C1 O1 171.3(5) . . . . ?
Cr1 O2 C1 C2 -11.0(6) . . . . ?
N2 N1 C2 C3 -0.3(6) . . . . ?
Cr1 N1 C2 C3 -173.3(4) . . . . ?
N2 N1 C2 C1 -178.9(5) . . . . ?
Cr1 N1 C2 C1 8.1(6) . . . . ?
O1 C1 C2 N1 179.2(6) . . . . ?
O2 C1 C2 N1 1.5(7) . . . . ?
O1 C1 C2 C3 1.1(11) . . . . ?
O2 C1 C2 C3 -176.7(7) . . . . ?
N1 C2 C3 C4 -0.5(7) . . . . ?
C1 C2 C3 C4 177.7(6) . . . . ?
C2 C3 C4 N2 1.2(7) . . . . ?
N1 N2 C4 C3 -1.4(7) . . . . ?
C5 N2 C4 C3 -171.9(5) . . . . ?
C6 N3 C5 N2 -83.4(7) . . . . ?
N4 N3 C5 N2 87.8(6) . . . . ?
N1 N2 C5 N3 -76.9(6) . . . . ?
C4 N2 C5 N3 92.5(7) . . . . ?
N4 N3 C6 C7 1.8(6) . . . . ?
C5 N3 C6 C7 173.9(5) . . . . ?
N3 C6 C7 C8 -1.2(6) . . . . ?
N3 N4 C8 C7 0.9(6) . . . . ?
Cr1 N4 C8 C7 -177.4(4) 3_756 . . . ?
N3 N4 C8 C9 -178.9(4) . . . . ?
Cr1 N4 C8 C9 2.9(6) 3_756 . . . ?
C6 C7 C8 N4 0.2(6) . . . . ?
C6 C7 C8 C9 179.9(6) . . . . ?
Cr1 O3 C9 O4 -175.2(4) 3_756 . . . ?
Cr1 O3 C9 C8 4.5(6) 3_756 . . . ?
N4 C8 C9 O4 174.9(5) . . . . ?
C7 C8 C9 O4 -4.8(9) . . . . ?
N4 C8 C9 O3 -4.8(7) . . . . ?
C7 C8 C9 O3 175.5(6) . . . . ?

_refine_diff_density_max         0.567
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.118

_shelxl_version_number           2014-3



