# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 1936115'
loop_
_audit_author_name
_audit_author_address
'Gui-Lin Wen'
;Huainan Normal University
China
;
_audit_update_record             
;
2021-08-01 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2021-07-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H19 Cd2 N2 O11, 1.75(H2 O)'
_chemical_formula_sum            'C21 H22.50 Cd2 N2 O12.75'
_chemical_formula_weight         731.71
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3439(5)
_cell_length_b                   11.4569(6)
_cell_length_c                   11.9709(6)
_cell_angle_alpha                76.621(2)
_cell_angle_beta                 64.402(2)
_cell_angle_gamma                85.987(2)
_cell_volume                     1243.97(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7748
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.764
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0621 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.8885.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             721
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         2.212
_diffrn_ambient_temperature      298.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4076
_reflns_number_total             5077
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5077
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+2.0177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Cd2-H11A \\sim Cd2-H11B
 with sigma of 0.02
3. Others
 Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=1-FVAR(1)
 Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=FVAR(1)
 Fixed Sof: O13(0.5) H13A(0.5) H13B(0.5) O13A(0.25) H13C(0.25) H13D(0.25)
4.a Riding coordinates:
 O10(H10A,H10B), O12(H12A,H12B), O13(H13A,H13B), O13A(H13C,H13D)
4.b Free rotating group:
 O11(H11A,H11B)
4.c Rotating group:
 O9(H9A,H9B)
4.d Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C20(H20C,H20D), C21(H21A,H21B), C21A(H21C,H21D)
4.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C12(H12), C14(H14), C17(H17), C18(H18),
 C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.37396(3) 0.62332(2) 0.71614(2) 0.01955(7) Uani 1 1 d . . . . .
Cd2 Cd 0.88588(3) 0.58936(3) 0.29792(3) 0.03019(9) Uani 1 1 d D . . . .
O1 O 0.4345(3) 0.8045(2) 0.5612(2) 0.0340(7) Uani 1 1 d . . . . .
O2 O 0.4693(3) 0.6375(2) 0.4931(2) 0.0305(6) Uani 1 1 d . . . . .
O3 O 0.7018(3) 0.5731(2) 0.2460(2) 0.0280(6) Uani 1 1 d . . . . .
O4 O 0.4897(3) 0.5862(2) 0.2470(3) 0.0330(6) Uani 1 1 d . . . . .
O5 O 1.1467(3) 0.6747(3) -0.1537(3) 0.0337(7) Uani 1 1 d . . . . .
O6 O 1.1199(3) 0.6169(2) -0.3061(2) 0.0322(6) Uani 1 1 d . . . . .
O7 O 0.4617(3) 0.6753(2) -0.1585(2) 0.0291(6) Uani 1 1 d . . . . .
O8 O 0.6530(3) 0.6661(3) -0.3353(3) 0.0361(7) Uani 1 1 d . . . . .
O9 O 0.7399(3) 0.5136(3) 0.5048(3) 0.0404(7) Uani 1 1 d . . . . .
H9A H 0.713086 0.570457 0.544247 0.061 Uiso 1 1 d R U . . .
H9B H 0.662519 0.485692 0.510566 0.061 Uiso 1 1 d R U . . .
O10 O 1.0681(4) 0.5697(4) 0.3655(4) 0.0810(13) Uani 1 1 d . . . . .
H10A H 1.104633 0.530677 0.413054 0.122 Uiso 1 1 d R U . . .
H10B H 1.146103 0.595787 0.294864 0.122 Uiso 1 1 d R U . . .
O11 O 1.0730(3) 0.6064(4) 0.1032(3) 0.0555(10) Uani 1 1 d G . . . .
H11A H 1.161189 0.608925 0.087905 0.083 Uiso 1 1 d DG U . . .
H11B H 1.072808 0.625782 0.030356 0.083 Uiso 1 1 d DG U . . .
N1 N 0.8954(4) 0.7845(3) 0.2938(4) 0.0410(9) Uani 1 1 d . . . . .
N2 N 0.8754(5) 0.9475(3) 0.3640(4) 0.0478(10) Uani 1 1 d . . . . .
C1 C 0.4783(4) 0.7503(3) 0.4723(3) 0.0222(8) Uani 1 1 d . . . . .
C2 C 0.5444(4) 0.8219(3) 0.3370(3) 0.0210(7) Uani 1 1 d . . . . .
C3 C 0.5540(4) 0.9462(3) 0.3157(4) 0.0294(9) Uani 1 1 d . . . . .
H3 H 0.520344 0.982524 0.384655 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6127(5) 1.0167(3) 0.1939(4) 0.0365(10) Uani 1 1 d . . . . .
H4 H 0.618016 1.099743 0.181001 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6639(5) 0.9629(3) 0.0907(4) 0.0322(9) Uani 1 1 d . . . . .
H5 H 0.701785 1.010441 0.008636 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6590(4) 0.8387(3) 0.1088(3) 0.0193(7) Uani 1 1 d . . . . .
C7 C 0.5989(3) 0.7676(3) 0.2328(3) 0.0168(7) Uani 1 1 d . . . . .
C8 C 0.5933(4) 0.6336(3) 0.2455(3) 0.0205(7) Uani 1 1 d . . . . .
C9 C 0.7180(4) 0.7824(3) -0.0034(3) 0.0174(7) Uani 1 1 d . . . . .
C10 C 0.8586(4) 0.7466(3) -0.0498(3) 0.0213(7) Uani 1 1 d . . . . .
H10 H 0.914861 0.755969 -0.009101 0.026 Uiso 1 1 calc R U . . .
C11 C 0.9176(4) 0.6966(3) -0.1565(3) 0.0218(7) Uani 1 1 d . . . . .
C12 C 0.8322(4) 0.6799(3) -0.2147(3) 0.0218(7) Uani 1 1 d . . . . .
H12 H 0.870366 0.646888 -0.286063 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6899(4) 0.7122(3) -0.1668(3) 0.0201(7) Uani 1 1 d . . . . .
C14 C 0.6345(4) 0.7648(3) -0.0628(3) 0.0208(7) Uani 1 1 d . . . . .
H14 H 0.539887 0.788550 -0.032652 0.025 Uiso 1 1 calc R U . . .
C15 C 1.0710(4) 0.6596(3) -0.2085(3) 0.0247(8) Uani 1 1 d . . . . .
C16 C 0.5962(4) 0.6829(3) -0.2255(4) 0.0243(8) Uani 1 1 d . . . . .
C17 C 0.8412(5) 0.8318(4) 0.3941(5) 0.0400(10) Uani 1 1 d . . . . .
H17 H 0.785646 0.789121 0.476272 0.048 Uiso 1 1 calc R U . . .
C18 C 0.9662(7) 0.8755(5) 0.1952(5) 0.0715(18) Uani 1 1 d . . . . .
H18 H 1.015651 0.869642 0.110880 0.086 Uiso 1 1 calc R U . . .
C19 C 0.9544(9) 0.9761(5) 0.2374(6) 0.089(2) Uani 1 1 d . . . . .
H19 H 0.993571 1.051558 0.188411 0.106 Uiso 1 1 calc R U . . .
C20 C 0.8415(6) 1.0266(5) 0.4532(6) 0.0611(15) Uani 1 1 d . . . . .
H20A H 0.766896 0.988143 0.534831 0.073 Uiso 0.74(3) 1 calc R U P A 1
H20B H 0.804956 1.100896 0.421650 0.073 Uiso 0.74(3) 1 calc R U P A 1
H20C H 0.739037 1.022005 0.506337 0.073 Uiso 0.26(3) 1 calc R U P A 2
H20D H 0.867935 1.108878 0.405757 0.073 Uiso 0.26(3) 1 calc R U P A 2
C21 C 0.9717(13) 1.0548(9) 0.4711(12) 0.047(3) Uani 0.74(3) 1 d . . P A 1
H21A H 1.046682 1.092276 0.389264 0.056 Uiso 0.74(3) 1 calc R U P A 1
H21B H 0.945966 1.111788 0.525339 0.056 Uiso 0.74(3) 1 calc R U P A 1
C21A C 0.919(3) 0.992(4) 0.536(3) 0.064(11) Uani 0.26(3) 1 d . . P A 2
H21C H 0.895269 0.908955 0.580522 0.077 Uiso 0.26(3) 1 calc R U P A 2
H21D H 0.886190 1.040681 0.599023 0.077 Uiso 0.26(3) 1 calc R U P A 2
O12 O 0.3336(4) 0.5975(4) 0.1025(3) 0.0871(15) Uani 1 1 d . . . . .
H12A H 0.384450 0.618759 0.022850 0.131 Uiso 1 1 d R U . . .
H12B H 0.392340 0.596669 0.134940 0.131 Uiso 1 1 d R U . . .
O13 O 1.2016(12) 0.7232(8) 0.4067(12) 0.112(4) Uani 0.5 1 d . . P B 1
H13A H 1.182463 0.715044 0.345487 0.167 Uiso 0.5 1 d R U P B 1
H13B H 1.269823 0.771834 0.359067 0.167 Uiso 0.5 1 d R U P B 1
O13A O 1.256(2) 0.792(2) 0.253(2) 0.121(8) Uani 0.25 1 d . . P C 2
H13C H 1.171180 0.780825 0.311263 0.181 Uiso 0.25 1 d R U P C 2
H13D H 1.281510 0.861625 0.251993 0.181 Uiso 0.25 1 d R U P C 2


_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 2.353(3) . ?
Cd1 O2 2.382(2) . ?
Cd1 O3 2.314(3) 2_666 ?
Cd1 O5 2.316(3) 1_456 ?
Cd1 O7 2.258(2) 1_556 ?
Cd1 C1 2.708(3) . ?
Cd2 O3 2.274(3) . ?
Cd2 O6 2.346(3) 2_765 ?
Cd2 O9 2.264(3) . ?
Cd2 O10 2.331(3) . ?
Cd2 O11 2.272(3) . ?
Cd2 N1 2.232(4) . ?
O1 C1 1.254(4) . ?
O2 C1 1.260(4) . ?
O3 C8 1.279(4) . ?
O4 C8 1.227(4) . ?
O5 C15 1.259(4) . ?
O6 C15 1.257(4) . ?
O7 C16 1.268(4) . ?
O8 C16 1.242(4) . ?
O9 H9A 0.8529 . ?
O9 H9B 0.8519 . ?
O10 H10A 0.8432 . ?
O10 H10B 0.8848 . ?
O11 H11A 0.8501 . ?
O11 H11B 0.8500 . ?
N1 C17 1.315(6) . ?
N1 C18 1.345(6) . ?
N2 C17 1.321(5) . ?
N2 C19 1.345(7) . ?
N2 C20 1.472(6) . ?
C1 C2 1.507(5) . ?
C2 C3 1.390(5) . ?
C2 C7 1.402(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(5) . ?
C6 C7 1.402(5) . ?
C6 C9 1.493(4) . ?
C7 C8 1.509(5) . ?
C9 C10 1.385(5) . ?
C9 C14 1.384(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(5) . ?
C11 C12 1.386(5) . ?
C11 C15 1.503(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(5) . ?
C13 C14 1.387(5) . ?
C13 C16 1.513(5) . ?
C14 H14 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.340(8) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 C21 1.518(11) . ?
C20 C21A 1.50(3) . ?
C21 C21 1.499(18) 2_776 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21A C21A 1.51(6) 2_776 ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
O12 H12A 0.8503 . ?
O12 H12B 0.8495 . ?
O13 H13A 0.8629 . ?
O13 H13B 0.8328 . ?
O13A H13C 0.8500 . ?
O13A H13D 0.8499 . ?

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 55.27(9) . . ?
O1 Cd1 C1 27.56(9) . . ?
O2 Cd1 C1 27.74(9) . . ?
O3 Cd1 O1 141.83(9) 2_666 . ?
O3 Cd1 O2 90.08(9) 2_666 . ?
O3 Cd1 O5 91.87(10) 2_666 1_456 ?
O3 Cd1 C1 116.75(10) 2_666 . ?
O5 Cd1 O1 96.90(10) 1_456 . ?
O5 Cd1 O2 126.71(9) 1_456 . ?
O5 Cd1 C1 114.54(10) 1_456 . ?
O7 Cd1 O1 97.32(10) 1_556 . ?
O7 Cd1 O2 133.21(10) 1_556 . ?
O7 Cd1 O3 119.83(9) 1_556 2_666 ?
O7 Cd1 O5 89.99(9) 1_556 1_456 ?
O7 Cd1 C1 116.61(10) 1_556 . ?
O3 Cd2 O6 78.32(9) . 2_765 ?
O3 Cd2 O10 169.91(12) . . ?
O9 Cd2 O3 89.79(10) . . ?
O9 Cd2 O6 77.67(10) . 2_765 ?
O9 Cd2 O10 84.99(13) . . ?
O9 Cd2 O11 159.95(12) . . ?
O10 Cd2 O6 92.12(13) . 2_765 ?
O11 Cd2 O3 99.54(11) . . ?
O11 Cd2 O6 86.83(13) . 2_765 ?
O11 Cd2 O10 82.94(13) . . ?
N1 Cd2 O3 103.40(11) . . ?
N1 Cd2 O6 178.20(11) . 2_765 ?
N1 Cd2 O9 101.71(13) . . ?
N1 Cd2 O10 86.14(15) . . ?
N1 Cd2 O11 93.40(15) . . ?
C1 O1 Cd1 92.2(2) . . ?
C1 O2 Cd1 90.7(2) . . ?
Cd2 O3 Cd1 113.31(10) . 2_666 ?
C8 O3 Cd1 103.4(2) . 2_666 ?
C8 O3 Cd2 137.4(2) . . ?
C15 O5 Cd1 103.9(2) . 1_654 ?
C15 O6 Cd2 123.1(2) . 2_765 ?
C16 O7 Cd1 103.7(2) . 1_554 ?
Cd2 O9 H9A 109.5 . . ?
Cd2 O9 H9B 109.4 . . ?
H9A O9 H9B 104.4 . . ?
Cd2 O10 H10A 149.3 . . ?
Cd2 O10 H10B 103.7 . . ?
H10A O10 H10B 100.8 . . ?
Cd2 O11 H11A 125.4 . . ?
Cd2 O11 H11B 129.0 . . ?
H11A O11 H11B 104.4 . . ?
C17 N1 Cd2 125.2(3) . . ?
C17 N1 C18 105.3(4) . . ?
C18 N1 Cd2 129.2(4) . . ?
C17 N2 C19 106.5(4) . . ?
C17 N2 C20 126.3(5) . . ?
C19 N2 C20 127.1(5) . . ?
O1 C1 Cd1 60.29(19) . . ?
O1 C1 O2 121.8(3) . . ?
O1 C1 C2 119.1(3) . . ?
O2 C1 Cd1 61.58(18) . . ?
O2 C1 C2 119.1(3) . . ?
C2 C1 Cd1 176.7(2) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C7 119.2(3) . . ?
C7 C2 C1 122.4(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 C9 119.9(3) . . ?
C7 C6 C9 120.7(3) . . ?
C2 C7 C6 120.0(3) . . ?
C2 C7 C8 123.4(3) . . ?
C6 C7 C8 116.7(3) . . ?
O3 C8 C7 118.8(3) . . ?
O4 C8 O3 121.3(3) . . ?
O4 C8 C7 119.8(3) . . ?
C10 C9 C6 120.1(3) . . ?
C14 C9 C6 121.3(3) . . ?
C14 C9 C10 118.7(3) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C15 121.4(3) . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 C15 119.5(3) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C16 118.8(3) . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 C16 121.3(3) . . ?
C9 C14 C13 120.9(3) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
O5 C15 C11 118.6(3) . . ?
O6 C15 O5 122.4(3) . . ?
O6 C15 C11 119.0(3) . . ?
O7 C16 C13 117.7(3) . . ?
O8 C16 O7 122.9(3) . . ?
O8 C16 C13 119.4(3) . . ?
N1 C17 N2 111.7(4) . . ?
N1 C17 H17 124.2 . . ?
N2 C17 H17 124.2 . . ?
N1 C18 H18 125.3 . . ?
C19 C18 N1 109.3(5) . . ?
C19 C18 H18 125.3 . . ?
N2 C19 H19 126.4 . . ?
C18 C19 N2 107.2(5) . . ?
C18 C19 H19 126.4 . . ?
N2 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
N2 C20 H20C 109.3 . . ?
N2 C20 H20D 109.3 . . ?
N2 C20 C21 112.2(5) . . ?
N2 C20 C21A 111.6(11) . . ?
H20A C20 H20B 107.9 . . ?
H20C C20 H20D 108.0 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C21A C20 H20C 109.3 . . ?
C21A C20 H20D 109.3 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C21 C21 C20 112.5(12) 2_776 . ?
C21 C21 H21A 109.1 2_776 . ?
C21 C21 H21B 109.1 2_776 . ?
H21A C21 H21B 107.8 . . ?
C20 C21A C21A 114(4) . 2_776 ?
C20 C21A H21C 108.8 . . ?
C20 C21A H21D 108.8 . . ?
C21A C21A H21C 108.8 2_776 . ?
C21A C21A H21D 108.8 2_776 . ?
H21C C21A H21D 107.6 . . ?
H12A O12 H12B 104.5 . . ?
H13A O13 H13B 93.4 . . ?
H13C O13A H13D 104.5 . . ?

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 O1 C1 O2 3.3(4) . . . . ?
Cd1 O1 C1 C2 -176.3(3) . . . . ?
Cd1 O2 C1 O1 -3.3(4) . . . . ?
Cd1 O2 C1 C2 176.3(3) . . . . ?
Cd1 O3 C8 O4 -9.1(4) 2_666 . . . ?
Cd1 O3 C8 C7 175.6(2) 2_666 . . . ?
Cd1 O5 C15 O6 4.7(4) 1_654 . . . ?
Cd1 O5 C15 C11 -174.0(3) 1_654 . . . ?
Cd1 O7 C16 O8 1.6(4) 1_554 . . . ?
Cd1 O7 C16 C13 -177.7(2) 1_554 . . . ?
Cd2 O3 C8 O4 -158.5(3) . . . . ?
Cd2 O3 C8 C7 26.2(5) . . . . ?
Cd2 O6 C15 O5 89.8(4) 2_765 . . . ?
Cd2 O6 C15 C11 -91.4(3) 2_765 . . . ?
Cd2 N1 C17 N2 173.7(3) . . . . ?
Cd2 N1 C18 C19 -173.7(5) . . . . ?
O1 C1 C2 C3 -0.2(5) . . . . ?
O1 C1 C2 C7 178.4(3) . . . . ?
O2 C1 C2 C3 -179.8(3) . . . . ?
O2 C1 C2 C7 -1.1(5) . . . . ?
N1 C18 C19 N2 0.1(8) . . . . ?
N2 C20 C21 C21 -63.1(14) . . . 2_776 ?
N2 C20 C21A C21A 65(4) . . . 2_776 ?
C1 C2 C3 C4 -179.6(4) . . . . ?
C1 C2 C7 C6 179.8(3) . . . . ?
C1 C2 C7 C8 1.6(5) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C2 C7 C8 O3 -94.4(4) . . . . ?
C2 C7 C8 O4 90.2(4) . . . . ?
C3 C2 C7 C6 -1.6(5) . . . . ?
C3 C2 C7 C8 -179.7(3) . . . . ?
C3 C4 C5 C6 -1.2(7) . . . . ?
C4 C5 C6 C7 1.3(6) . . . . ?
C4 C5 C6 C9 -178.4(4) . . . . ?
C5 C6 C7 C2 0.1(5) . . . . ?
C5 C6 C7 C8 178.4(3) . . . . ?
C5 C6 C9 C10 93.1(4) . . . . ?
C5 C6 C9 C14 -87.0(4) . . . . ?
C6 C7 C8 O3 87.3(4) . . . . ?
C6 C7 C8 O4 -88.0(4) . . . . ?
C6 C9 C10 C11 -178.3(3) . . . . ?
C6 C9 C14 C13 -179.9(3) . . . . ?
C7 C2 C3 C4 1.7(6) . . . . ?
C7 C6 C9 C10 -86.7(4) . . . . ?
C7 C6 C9 C14 93.3(4) . . . . ?
C9 C6 C7 C2 179.8(3) . . . . ?
C9 C6 C7 C8 -1.9(5) . . . . ?
C9 C10 C11 C12 -1.7(5) . . . . ?
C9 C10 C11 C15 178.9(3) . . . . ?
C10 C9 C14 C13 0.1(5) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C10 C11 C15 O5 0.0(5) . . . . ?
C10 C11 C15 O6 -178.8(3) . . . . ?
C11 C12 C13 C14 2.0(5) . . . . ?
C11 C12 C13 C16 -174.7(3) . . . . ?
C12 C11 C15 O5 -179.5(3) . . . . ?
C12 C11 C15 O6 1.7(5) . . . . ?
C12 C13 C14 C9 -1.9(5) . . . . ?
C12 C13 C16 O7 157.1(3) . . . . ?
C12 C13 C16 O8 -22.2(5) . . . . ?
C14 C9 C10 C11 1.8(5) . . . . ?
C14 C13 C16 O7 -19.5(5) . . . . ?
C14 C13 C16 O8 161.1(3) . . . . ?
C15 C11 C12 C13 179.2(3) . . . . ?
C16 C13 C14 C9 174.7(3) . . . . ?
C17 N1 C18 C19 0.3(7) . . . . ?
C17 N2 C19 C18 -0.4(7) . . . . ?
C17 N2 C20 C21 104.5(8) . . . . ?
C17 N2 C20 C21A 66.2(18) . . . . ?
C18 N1 C17 N2 -0.6(6) . . . . ?
C19 N2 C17 N1 0.6(6) . . . . ?
C19 N2 C20 C21 -70.9(9) . . . . ?
C19 N2 C20 C21A -109.1(18) . . . . ?
C20 N2 C17 N1 -175.5(4) . . . . ?
C20 N2 C19 C18 175.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
