# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2193895'
loop_
_audit_author_name
_audit_author_address
'Xiu-Yan Dong'
;Lanzhou Jiaotong University
China
;
_audit_update_record             
;
2022-08-01 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-07-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H28 Cd4 N4 O21, H2 O'
_chemical_formula_sum            'C44 H30 Cd4 N4 O22'
_chemical_formula_weight         1416.32
_chemical_absolute_configuration ad
_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 0.0137 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'
Cd Cd 0.1061 3.6794 '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'

_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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.7703(8)
_cell_length_b                   16.1875(10)
_cell_length_c                   22.0193(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.415(3)
_cell_angle_gamma                90
_cell_volume                     4523.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      59.957
_cell_measurement_theta_min      3.850
_shelx_estimated_absorpt_T_max   0.415
_shelx_estimated_absorpt_T_min   0.361
_exptl_absorpt_coefficient_mu    10.671
_exptl_absorpt_correction_T_max  0.3102
_exptl_absorpt_correction_T_min  0.1439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1207 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.4639.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29397
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.323
_diffrn_reflns_theta_min         3.851
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.862
_reflns_number_gt                8751
_reflns_number_total             9496
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.531
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.394(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         9496
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0717
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.606(9)
 0.394(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 Cd1-H20A \\sim Cd1-H20B
 with sigma of 0.02
4.a Free rotating group:
 O21(H21A,H21B), O20(H20A,H20B)
4.b Rotating group:
 O22(H22A,H22B), O10(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C35(H35), C16(H16), C19(H19), C31(H31), C40(H40), C24(H24), C6(H6),
 C5(H5), C10(H10), C8(H8), C32(H32), C39(H39), C9(H9), C12(H12), C1(H1), C3(H3),
  C38(H38), C23(H23), C22(H22), C2(H2), C11(H11)
;
_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
Cd2 Cd 0.22967(3) 0.04280(3) 0.50902(2) 0.01783(12) Uani 1 1 d . . . . .
Cd4 Cd 0.88457(3) 0.19187(3) 0.40879(2) 0.01824(12) Uani 1 1 d . . . . .
Cd1 Cd 0.16848(4) 0.26130(3) 0.47873(3) 0.01973(12) Uani 1 1 d D . . . .
Cd3 Cd 0.81907(4) -0.04062(3) 0.41167(3) 0.02154(13) Uani 1 1 d . . . . .
O2 O -0.0683(4) 0.0542(3) 0.3803(2) 0.0204(12) Uani 1 1 d . . . . .
O13 O 0.8896(4) 0.1480(3) 0.5051(2) 0.0231(12) Uani 1 1 d . . . . .
O3 O 0.0846(4) 0.1853(3) 0.4065(2) 0.0184(11) Uani 1 1 d . . . . .
O16 O 0.7561(4) 0.4084(3) 0.5265(3) 0.0240(12) Uani 1 1 d . . . . .
O19 O 0.3345(4) 0.2066(4) 0.5044(3) 0.0296(13) Uani 1 1 d . . . . .
O5 O 0.2354(4) 0.1987(3) 0.3063(2) 0.0212(11) Uani 1 1 d . . . . .
O17 O 0.5894(4) 0.4405(3) 0.5285(3) 0.0279(13) Uani 1 1 d . . . . .
O15 O 0.8096(4) 0.2823(3) 0.6034(2) 0.0209(11) Uani 1 1 d . . . . .
O18 O 0.3943(4) 0.0786(3) 0.5197(3) 0.0312(14) Uani 1 1 d . . . . .
O7 O 0.4386(4) 0.3556(3) 0.3970(3) 0.0273(13) Uani 1 1 d . . . . .
O14 O 0.9803(4) 0.2645(3) 0.5058(3) 0.0246(12) Uani 1 1 d . . . . .
O4 O 0.1714(4) 0.0636(3) 0.4094(2) 0.0219(11) Uani 1 1 d . . . . .
O22 O 0.8195(5) 0.3265(4) 0.4240(3) 0.0371(15) Uani 1 1 d . . . . .
H22A H 0.753586 0.330243 0.407636 0.056 Uiso 1 1 d R U . . .
H22B H 0.816225 0.335030 0.463135 0.056 Uiso 1 1 d R U . . .
O11 O 1.1244(4) 0.1376(3) 0.5413(2) 0.0229(12) Uani 1 1 d . . . . .
O10 O 0.8794(5) -0.0189(4) 0.5111(3) 0.0318(14) Uani 1 1 d . . . . .
H10A H 0.897514 0.032961 0.516548 0.048 Uiso 1 1 d R U . . .
H10B H 0.938165 -0.046221 0.520491 0.048 Uiso 1 1 d R U . . .
O1 O -0.1429(4) -0.0192(4) 0.3023(3) 0.0298(13) Uani 1 1 d . . . . .
O21 O 0.6421(5) 0.3967(4) 0.3636(3) 0.0383(15) Uani 1 1 d G . . . .
H21A H 0.660156 0.445041 0.378564 0.057 Uiso 1 1 d G U . . .
H21B H 0.574694 0.389630 0.364295 0.057 Uiso 1 1 d G U . . .
O6 O 0.2740(4) 0.3173(3) 0.3991(3) 0.0257(12) Uani 1 1 d . . . . .
O9 O 0.6610(4) 0.0102(3) 0.3976(3) 0.0301(14) Uani 1 1 d . . . . .
O20 O 0.0641(4) 0.3711(3) 0.4300(3) 0.0332(14) Uani 1 1 d G . . . .
H20A H 0.085516 0.420715 0.422674 0.050 Uiso 1 1 d DG U . . .
H20B H -0.003958 0.375537 0.428789 0.050 Uiso 1 1 d DG U . . .
O12 O 1.1982(4) 0.0727(4) 0.6234(3) 0.0297(13) Uani 1 1 d . . . . .
O8 O 0.7153(4) 0.1409(3) 0.3913(3) 0.0303(14) Uani 1 1 d . . . . .
C33 C 0.3310(5) 0.1654(5) 0.3302(3) 0.0170(15) Uani 1 1 d . . . . .
N1 N -0.1104(5) 0.7529(4) 0.8165(3) 0.0233(14) Uani 1 1 d . . . . .
N2 N -0.0686(5) 0.6589(4) 0.7516(3) 0.0251(15) Uani 1 1 d . . . . .
C13 C 0.4066(6) 0.1567(5) 0.5199(4) 0.0216(17) Uani 1 1 d . . . . .
N4 N 0.1950(5) 0.3369(4) 0.5626(3) 0.0283(16) Uani 1 1 d . . . . .
C30 C 0.5350(6) 0.1130(5) 0.3694(4) 0.0207(16) Uani 1 1 d . . . . .
C34 C 0.3995(6) 0.2185(5) 0.3664(3) 0.0197(16) Uani 1 1 d . . . . .
C28 C 0.9458(5) 0.2052(5) 0.5322(3) 0.0179(15) Uani 1 1 d . . . . .
C15 C 0.5923(6) 0.1350(5) 0.5655(4) 0.0238(18) Uani 1 1 d . . . . .
H15 H 0.577445 0.077803 0.568783 0.029 Uiso 1 1 calc R U . . .
C26 C 0.9616(6) 0.1981(4) 0.6014(3) 0.0172(15) Uani 1 1 d . . . . .
N3 N 0.1524(5) 0.4158(4) 0.6375(3) 0.0252(15) Uani 1 1 d . . . . .
C20 C 0.6631(6) 0.3888(4) 0.5354(3) 0.0182(15) Uani 1 1 d . . . . .
C35 C 0.5017(6) 0.1915(5) 0.3825(3) 0.0194(16) Uani 1 1 d . . . . .
H35 H 0.550927 0.228450 0.403532 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6926(6) 0.1655(5) 0.5870(4) 0.0259(18) Uani 1 1 d . . . . .
H16 H 0.744792 0.129397 0.606351 0.031 Uiso 1 1 calc R U . . .
C36 C 0.3672(6) 0.3014(5) 0.3884(4) 0.0240(17) Uani 1 1 d . . . . .
C27 C 1.1295(6) 0.1190(5) 0.5981(4) 0.0203(16) Uani 1 1 d . . . . .
C19 C 0.5381(6) 0.2713(5) 0.5330(4) 0.0194(16) Uani 1 1 d . . . . .
H19 H 0.484490 0.307920 0.516019 0.023 Uiso 1 1 calc R U . . .
C25 C 1.0469(5) 0.1562(5) 0.6330(3) 0.0174(15) Uani 1 1 d . . . . .
C17 C 0.7149(6) 0.2477(4) 0.5800(3) 0.0179(15) Uani 1 1 d . . . . .
C44 C 0.1149(6) 0.1197(5) 0.3827(3) 0.0204(16) Uani 1 1 d . . . . .
C31 C 0.4620(6) 0.0599(5) 0.3376(4) 0.0265(18) Uani 1 1 d . . . . .
H31 H 0.481299 0.004330 0.330402 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6396(6) 0.3018(4) 0.5512(3) 0.0167(15) Uani 1 1 d . . . . .
C14 C 0.5152(6) 0.1882(5) 0.5396(4) 0.0223(17) Uani 1 1 d . . . . .
C40 C -0.0075(6) 0.0529(5) 0.2233(4) 0.0245(17) Uani 1 1 d . . . . .
H40 H -0.064552 0.021081 0.204402 0.029 Uiso 1 1 calc R U . . .
C29 C 0.6463(6) 0.0871(5) 0.3873(3) 0.0207(16) Uani 1 1 d . . . . .
C43 C -0.0758(6) 0.0305(5) 0.3244(4) 0.0213(16) Uani 1 1 d . . . . .
C24 C 1.0521(6) 0.1481(5) 0.6959(4) 0.0232(17) Uani 1 1 d . . . . .
H24 H 1.108847 0.118124 0.717084 0.028 Uiso 1 1 calc R U . . .
C41 C 0.0039(5) 0.0636(5) 0.2865(3) 0.0177(15) Uani 1 1 d . . . . .
C42 C 0.0890(5) 0.1091(4) 0.3146(3) 0.0174(15) Uani 1 1 d . . . . .
C6 C 0.1508(6) 0.5307(5) 0.7087(4) 0.0276(18) Uani 1 1 d . . . . .
H6 H 0.225221 0.526715 0.717113 0.033 Uiso 1 1 calc R U . . .
C21 C 0.8874(5) 0.2329(5) 0.6341(3) 0.0187(15) Uani 1 1 d . . . . .
C5 C 0.0975(6) 0.5918(5) 0.7353(4) 0.0275(18) Uani 1 1 d . . . . .
H5 H 0.134979 0.630822 0.761617 0.033 Uiso 1 1 calc R U . . .
C7 C 0.0961(6) 0.4745(5) 0.6692(4) 0.0245(17) Uani 1 1 d . . . . .
C10 C 0.1244(6) 0.3888(5) 0.5798(4) 0.0295(19) Uani 1 1 d . . . . .
H10 H 0.062219 0.405011 0.554916 0.035 Uiso 1 1 calc R U . . .
C8 C -0.0129(6) 0.4786(5) 0.6586(4) 0.0280(18) Uani 1 1 d . . . . .
H8 H -0.050342 0.439085 0.632617 0.034 Uiso 1 1 calc R U . . .
C4 C -0.0115(6) 0.5965(5) 0.7239(3) 0.0215(16) Uani 1 1 d . . . . .
C32 C 0.3628(6) 0.0871(5) 0.3167(4) 0.0241(17) Uani 1 1 d . . . . .
H32 H 0.315721 0.051564 0.292639 0.029 Uiso 1 1 calc R U . . .
C37 C 0.1585(5) 0.1454(5) 0.2779(4) 0.0207(16) Uani 1 1 d . . . . .
C39 C 0.0634(7) 0.0881(5) 0.1879(4) 0.0309(19) Uani 1 1 d . . . . .
H39 H 0.055798 0.079578 0.144980 0.037 Uiso 1 1 calc R U . . .
C9 C -0.0668(7) 0.5393(5) 0.6853(4) 0.0272(18) Uani 1 1 d . . . . .
H9 H -0.141425 0.542375 0.677635 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2726(7) 0.3318(6) 0.6108(4) 0.036(2) Uani 1 1 d . . . . .
H12 H 0.335099 0.299896 0.611368 0.043 Uiso 1 1 calc R U . . .
C1 C -0.1980(7) 0.7364(6) 0.7754(4) 0.037(2) Uani 1 1 d . . . . .
H1 H -0.265428 0.761105 0.775886 0.044 Uiso 1 1 calc R U . . .
C3 C -0.1731(7) 0.6808(6) 0.7351(4) 0.042(2) Uani 1 1 d . . . . .
H3 H -0.218254 0.659910 0.701367 0.050 Uiso 1 1 calc R U . . .
C38 C 0.1464(6) 0.1363(6) 0.2154(4) 0.0311(19) Uani 1 1 d . . . . .
H38 H 0.193896 0.162390 0.191190 0.037 Uiso 1 1 calc R U . . .
C23 C 0.9774(7) 0.1823(6) 0.7282(4) 0.032(2) Uani 1 1 d . . . . .
H23 H 0.983107 0.177122 0.771381 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8936(6) 0.2245(6) 0.6974(4) 0.0299(19) Uani 1 1 d . . . . .
H22 H 0.840551 0.247661 0.719271 0.036 Uiso 1 1 calc R U . . .
C2 C -0.0364(7) 0.7054(5) 0.8011(4) 0.0248(17) Uani 1 1 d . . . . .
H2 H 0.032656 0.703493 0.822154 0.030 Uiso 1 1 calc R U . . .
C11 C 0.2468(7) 0.3790(6) 0.6573(4) 0.036(2) Uani 1 1 d . . . . .
H11 H 0.286253 0.385480 0.696196 0.043 Uiso 1 1 calc R 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
Cd2 O16 2.229(5) 3_445 ?
Cd2 O17 2.511(5) 3_445 ?
Cd2 O18 2.168(5) . ?
Cd2 O4 2.262(5) . ?
Cd2 O11 2.209(5) 1_455 ?
Cd2 O12 2.639(6) 1_455 ?
Cd2 C20 2.717(7) 3_445 ?
Cd2 C27 2.750(7) 1_455 ?
Cd4 O2 2.409(5) 1_655 ?
Cd4 O13 2.230(5) . ?
Cd4 O3 2.562(5) 1_655 ?
Cd4 O14 2.618(6) . ?
Cd4 O22 2.369(6) . ?
Cd4 O8 2.305(5) . ?
Cd4 N1 2.228(6) 2_664 ?
Cd4 C28 2.751(8) . ?
Cd1 O3 2.193(5) . ?
Cd1 O19 2.309(5) . ?
Cd1 O14 2.539(5) 1_455 ?
Cd1 O11 2.530(5) 1_455 ?
Cd1 O6 2.498(5) . ?
Cd1 O20 2.400(5) . ?
Cd1 N4 2.210(7) . ?
Cd3 O2 2.265(5) 1_655 ?
Cd3 O7 2.316(5) 3_545 ?
Cd3 O10 2.266(6) . ?
Cd3 O1 2.533(6) 1_655 ?
Cd3 O6 2.380(5) 3_545 ?
Cd3 O9 2.170(5) . ?
Cd3 C36 2.692(8) 3_545 ?
Cd3 C43 2.719(8) 1_655 ?
O2 C43 1.281(9) . ?
O13 C28 1.278(9) . ?
O3 C44 1.263(9) . ?
O16 C20 1.265(9) . ?
O19 C13 1.243(9) . ?
O5 C33 1.383(9) . ?
O5 C37 1.401(9) . ?
O17 C20 1.255(9) . ?
O15 C17 1.379(8) . ?
O15 C21 1.391(9) . ?
O18 C13 1.274(9) . ?
O7 C36 1.263(9) . ?
O14 C28 1.230(9) . ?
O4 C44 1.263(9) . ?
O22 H22A 0.8797 . ?
O22 H22B 0.8794 . ?
O11 C27 1.280(9) . ?
O10 H10A 0.8754 . ?
O10 H10B 0.8759 . ?
O1 C43 1.236(9) . ?
O21 H21A 0.8701 . ?
O21 H21B 0.8697 . ?
O6 C36 1.265(9) . ?
O9 C29 1.275(9) . ?
O20 H20A 0.8699 . ?
O20 H20B 0.8701 . ?
O12 C27 1.238(9) . ?
O8 C29 1.236(9) . ?
C33 C34 1.409(10) . ?
C33 C32 1.374(11) . ?
N1 C1 1.385(11) . ?
N1 C2 1.292(10) . ?
N2 C4 1.421(10) . ?
N2 C3 1.391(11) . ?
N2 C2 1.350(10) . ?
C13 C14 1.495(10) . ?
N4 C10 1.318(10) . ?
N4 C12 1.371(10) . ?
C30 C35 1.380(10) . ?
C30 C31 1.398(11) . ?
C30 C29 1.492(10) . ?
C34 C35 1.384(10) . ?
C34 C36 1.500(11) . ?
C28 C26 1.519(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.405(11) . ?
C15 C14 1.382(11) . ?
C26 C25 1.400(10) . ?
C26 C21 1.372(10) . ?
N3 C7 1.421(10) . ?
N3 C10 1.355(10) . ?
N3 C11 1.371(10) . ?
C20 C18 1.489(10) . ?
C35 H35 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.373(10) . ?
C27 C25 1.500(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.403(10) . ?
C19 C14 1.388(10) . ?
C25 C24 1.384(11) . ?
C17 C18 1.400(10) . ?
C44 C42 1.509(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(10) . ?
C40 C39 1.382(11) . ?
C43 C41 1.488(10) . ?
C24 H24 0.9500 . ?
C24 C23 1.370(11) . ?
C41 C42 1.399(10) . ?
C42 C37 1.395(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.369(11) . ?
C6 C7 1.391(11) . ?
C21 C22 1.395(11) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(11) . ?
C7 C8 1.387(12) . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.370(11) . ?
C4 C9 1.395(11) . ?
C32 H32 0.9500 . ?
C37 C38 1.375(11) . ?
C39 H39 0.9500 . ?
C39 C38 1.397(11) . ?
C9 H9 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.347(12) . ?
C1 H1 0.9500 . ?
C1 C3 1.327(13) . ?
C3 H3 0.9500 . ?
C38 H38 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.381(12) . ?
C22 H22 0.9500 . ?
C2 H2 0.9500 . ?
C11 H11 0.9500 . ?

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
O16 Cd2 O17 54.81(18) 3_445 3_445 ?
O16 Cd2 O4 109.9(2) 3_445 . ?
O16 Cd2 O12 92.88(19) 3_445 1_455 ?
O16 Cd2 C20 27.4(2) 3_445 3_445 ?
O16 Cd2 C27 112.8(2) 3_445 1_455 ?
O17 Cd2 O12 76.74(19) 3_445 1_455 ?
O17 Cd2 C20 27.43(19) 3_445 3_445 ?
O17 Cd2 C27 77.1(2) 3_445 1_455 ?
O18 Cd2 O16 96.7(2) . 3_445 ?
O18 Cd2 O17 149.2(2) . 3_445 ?
O18 Cd2 O4 106.0(2) . . ?
O18 Cd2 O11 113.4(2) . 1_455 ?
O18 Cd2 O12 95.5(2) . 1_455 ?
O18 Cd2 C20 123.0(2) . 3_445 ?
O18 Cd2 C27 109.0(2) . 1_455 ?
O4 Cd2 O17 95.75(19) . 3_445 ?
O4 Cd2 O12 146.07(17) . 1_455 ?
O4 Cd2 C20 105.5(2) . 3_445 ?
O4 Cd2 C27 119.7(2) . 1_455 ?
O11 Cd2 O16 135.1(2) 1_455 3_445 ?
O11 Cd2 O17 86.08(19) 1_455 3_445 ?
O11 Cd2 O4 93.58(19) 1_455 . ?
O11 Cd2 O12 53.31(18) 1_455 1_455 ?
O11 Cd2 C20 110.6(2) 1_455 3_445 ?
O11 Cd2 C27 27.2(2) 1_455 1_455 ?
O12 Cd2 C20 83.1(2) 1_455 3_445 ?
O12 Cd2 C27 26.46(19) 1_455 1_455 ?
C20 Cd2 C27 94.4(2) 3_445 1_455 ?
O2 Cd4 O3 71.18(16) 1_655 1_655 ?
O2 Cd4 O14 121.34(17) 1_655 . ?
O2 Cd4 C28 106.1(2) 1_655 . ?
O13 Cd4 O2 88.39(19) . 1_655 ?
O13 Cd4 O3 94.72(17) . 1_655 ?
O13 Cd4 O14 53.58(17) . . ?
O13 Cd4 O22 97.6(2) . . ?
O13 Cd4 O8 88.4(2) . . ?
O13 Cd4 C28 27.2(2) . . ?
O3 Cd4 O14 70.05(16) 1_655 . ?
O3 Cd4 C28 81.29(18) 1_655 . ?
O14 Cd4 C28 26.33(19) . . ?
O22 Cd4 O2 171.53(19) . 1_655 ?
O22 Cd4 O3 114.0(2) . 1_655 ?
O22 Cd4 O14 67.13(18) . . ?
O22 Cd4 C28 81.6(2) . . ?
O8 Cd4 O2 83.27(18) . 1_655 ?
O8 Cd4 O3 154.14(18) . 1_655 ?
O8 Cd4 O14 129.85(19) . . ?
O8 Cd4 O22 90.9(2) . . ?
O8 Cd4 C28 110.6(2) . . ?
N1 Cd4 O2 95.7(2) 2_664 1_655 ?
N1 Cd4 O13 173.9(2) 2_664 . ?
N1 Cd4 O3 82.4(2) 2_664 1_655 ?
N1 Cd4 O14 120.4(2) 2_664 . ?
N1 Cd4 O22 78.8(2) 2_664 . ?
N1 Cd4 O8 96.5(2) 2_664 . ?
N1 Cd4 C28 146.7(2) 2_664 . ?
O3 Cd1 O19 108.87(19) . . ?
O3 Cd1 O14 77.46(18) . 1_455 ?
O3 Cd1 O11 80.21(18) . 1_455 ?
O3 Cd1 O6 87.30(18) . . ?
O3 Cd1 O20 83.7(2) . . ?
O3 Cd1 N4 159.0(2) . . ?
O19 Cd1 O14 144.80(19) . 1_455 ?
O19 Cd1 O11 79.45(19) . 1_455 ?
O19 Cd1 O6 76.04(19) . . ?
O19 Cd1 O20 147.4(2) . . ?
O11 Cd1 O14 67.32(16) 1_455 1_455 ?
O6 Cd1 O14 139.10(17) . 1_455 ?
O6 Cd1 O11 147.13(16) . 1_455 ?
O20 Cd1 O14 66.25(18) . 1_455 ?
O20 Cd1 O11 133.08(18) . 1_455 ?
O20 Cd1 O6 74.57(19) . . ?
N4 Cd1 O19 87.5(2) . . ?
N4 Cd1 O14 81.6(2) . 1_455 ?
N4 Cd1 O11 90.3(2) . 1_455 ?
N4 Cd1 O6 110.0(2) . . ?
N4 Cd1 O20 89.4(2) . . ?
O2 Cd3 O7 89.92(19) 1_655 3_545 ?
O2 Cd3 O1 54.64(18) 1_655 1_655 ?
O2 Cd3 O6 140.67(18) 1_655 3_545 ?
O2 Cd3 C36 114.8(2) 1_655 3_545 ?
O2 Cd3 C43 27.9(2) 1_655 1_655 ?
O7 Cd3 O1 76.6(2) 3_545 1_655 ?
O7 Cd3 O6 55.75(18) 3_545 3_545 ?
O7 Cd3 C36 28.0(2) 3_545 3_545 ?
O7 Cd3 C43 79.9(2) 3_545 1_655 ?
O10 Cd3 O2 91.8(2) . 1_655 ?
O10 Cd3 O7 95.1(2) . 3_545 ?
O10 Cd3 O1 144.79(19) . 1_655 ?
O10 Cd3 O6 108.3(2) . 3_545 ?
O10 Cd3 C36 105.7(2) . 3_545 ?
O10 Cd3 C43 118.4(2) . 1_655 ?
O1 Cd3 C36 82.9(2) 1_655 3_545 ?
O1 Cd3 C43 26.9(2) 1_655 1_655 ?
O6 Cd3 O1 95.22(19) 3_545 1_655 ?
O6 Cd3 C36 28.0(2) 3_545 3_545 ?
O6 Cd3 C43 117.3(2) 3_545 1_655 ?
O9 Cd3 O2 108.17(19) . 1_655 ?
O9 Cd3 O7 150.7(2) . 3_545 ?
O9 Cd3 O10 106.8(2) . . ?
O9 Cd3 O1 94.9(2) . 1_655 ?
O9 Cd3 O6 98.10(19) . 3_545 ?
O9 Cd3 C36 124.2(2) . 3_545 ?
O9 Cd3 C43 105.3(2) . 1_655 ?
C36 Cd3 C43 97.3(2) 3_545 1_655 ?
Cd3 O2 Cd4 111.2(2) 1_455 1_455 ?
C43 O2 Cd4 122.2(5) . 1_455 ?
C43 O2 Cd3 96.1(4) . 1_455 ?
C28 O13 Cd4 99.7(5) . . ?
Cd1 O3 Cd4 111.69(19) . 1_455 ?
C44 O3 Cd4 113.3(4) . 1_455 ?
C44 O3 Cd1 128.6(5) . . ?
C20 O16 Cd2 98.3(4) . 3 ?
C13 O19 Cd1 161.5(5) . . ?
C33 O5 C37 118.4(6) . . ?
C20 O17 Cd2 85.5(4) . 3 ?
C17 O15 C21 119.8(6) . . ?
C13 O18 Cd2 112.5(5) . . ?
C36 O7 Cd3 92.8(4) . 3_455 ?
Cd1 O14 Cd4 99.66(19) 1_655 . ?
C28 O14 Cd4 82.9(4) . . ?
C28 O14 Cd1 119.6(4) . 1_655 ?
C44 O4 Cd2 131.8(5) . . ?
Cd4 O22 H22A 109.9 . . ?
Cd4 O22 H22B 109.8 . . ?
H22A O22 H22B 104.0 . . ?
Cd2 O11 Cd1 101.19(19) 1_655 1_655 ?
C27 O11 Cd2 100.6(4) . 1_655 ?
C27 O11 Cd1 136.7(5) . 1_655 ?
Cd3 O10 H10A 109.7 . . ?
Cd3 O10 H10B 109.8 . . ?
H10A O10 H10B 104.2 . . ?
C43 O1 Cd3 84.9(5) . 1_455 ?
H21A O21 H21B 109.5 . . ?
Cd3 O6 Cd1 114.3(2) 3_455 . ?
C36 O6 Cd1 130.5(5) . . ?
C36 O6 Cd3 89.9(5) . 3_455 ?
C29 O9 Cd3 120.8(5) . . ?
Cd1 O20 H20A 126.7 . . ?
Cd1 O20 H20B 125.4 . . ?
H20A O20 H20B 104.5 . . ?
C27 O12 Cd2 81.8(5) . 1_655 ?
C29 O8 Cd4 155.8(5) . . ?
O5 C33 C34 116.3(6) . . ?
C32 C33 O5 123.2(7) . . ?
C32 C33 C34 120.4(7) . . ?
C1 N1 Cd4 124.7(5) . 2_465 ?
C2 N1 Cd4 125.1(6) . 2_465 ?
C2 N1 C1 106.0(7) . . ?
C3 N2 C4 126.3(7) . . ?
C2 N2 C4 128.2(6) . . ?
C2 N2 C3 105.4(7) . . ?
O19 C13 O18 123.8(7) . . ?
O19 C13 C14 119.6(7) . . ?
O18 C13 C14 116.7(7) . . ?
C10 N4 Cd1 123.1(5) . . ?
C10 N4 C12 105.9(7) . . ?
C12 N4 Cd1 130.1(6) . . ?
C35 C30 C31 117.9(7) . . ?
C35 C30 C29 120.7(7) . . ?
C31 C30 C29 121.5(7) . . ?
C33 C34 C36 123.5(6) . . ?
C35 C34 C33 117.4(7) . . ?
C35 C34 C36 119.1(7) . . ?
O13 C28 Cd4 53.1(4) . . ?
O13 C28 C26 114.8(6) . . ?
O14 C28 Cd4 70.8(4) . . ?
O14 C28 O13 123.9(7) . . ?
O14 C28 C26 121.3(7) . . ?
C26 C28 Cd4 167.5(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(7) . . ?
C25 C26 C28 122.9(6) . . ?
C21 C26 C28 118.2(6) . . ?
C21 C26 C25 118.8(7) . . ?
C10 N3 C7 125.6(7) . . ?
C10 N3 C11 106.7(7) . . ?
C11 N3 C7 127.6(7) . . ?
O16 C20 Cd2 54.2(4) . 3 ?
O16 C20 C18 119.4(6) . . ?
O17 C20 Cd2 67.1(4) . 3 ?
O17 C20 O16 121.2(7) . . ?
O17 C20 C18 119.4(6) . . ?
C18 C20 Cd2 173.5(5) . 3 ?
C30 C35 C34 122.8(7) . . ?
C30 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(7) . . ?
C17 C16 H16 120.2 . . ?
O7 C36 Cd3 59.2(4) . 3_455 ?
O7 C36 O6 120.6(7) . . ?
O7 C36 C34 116.7(6) . . ?
O6 C36 Cd3 62.1(4) . 3_455 ?
O6 C36 C34 122.7(7) . . ?
C34 C36 Cd3 171.1(6) . 3_455 ?
O11 C27 Cd2 52.1(4) . 1_655 ?
O11 C27 C25 116.4(6) . . ?
O12 C27 Cd2 71.7(4) . 1_655 ?
O12 C27 O11 122.5(7) . . ?
O12 C27 C25 121.1(7) . . ?
C25 C27 Cd2 162.9(5) . 1_655 ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C14 C19 C18 120.7(7) . . ?
C26 C25 C27 119.5(7) . . ?
C24 C25 C26 119.4(7) . . ?
C24 C25 C27 121.1(6) . . ?
O15 C17 C18 116.4(6) . . ?
C16 C17 O15 122.4(7) . . ?
C16 C17 C18 121.1(7) . . ?
O3 C44 O4 126.7(7) . . ?
O3 C44 C42 117.7(7) . . ?
O4 C44 C42 115.5(6) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(7) . . ?
C32 C31 H31 119.7 . . ?
C19 C18 C20 118.1(6) . . ?
C19 C18 C17 118.4(6) . . ?
C17 C18 C20 123.4(6) . . ?
C15 C14 C13 120.2(7) . . ?
C15 C14 C19 119.8(7) . . ?
C19 C14 C13 120.0(7) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.7(7) . . ?
O9 C29 C30 116.0(7) . . ?
O8 C29 O9 125.9(7) . . ?
O8 C29 C30 118.1(7) . . ?
O2 C43 Cd3 55.9(4) . 1_455 ?
O2 C43 C41 116.6(6) . . ?
O1 C43 Cd3 68.1(4) . 1_455 ?
O1 C43 O2 123.3(7) . . ?
O1 C43 C41 120.1(7) . . ?
C41 C43 Cd3 166.5(5) . 1_455 ?
C25 C24 H24 119.3 . . ?
C23 C24 C25 121.5(7) . . ?
C23 C24 H24 119.3 . . ?
C40 C41 C43 121.0(7) . . ?
C40 C41 C42 119.8(7) . . ?
C42 C41 C43 119.2(6) . . ?
C41 C42 C44 125.0(6) . . ?
C37 C42 C44 116.5(6) . . ?
C37 C42 C41 118.5(7) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(7) . . ?
C7 C6 H6 120.0 . . ?
C26 C21 O15 118.6(6) . . ?
C26 C21 C22 121.3(7) . . ?
C22 C21 O15 119.9(7) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 119.9(7) . . ?
C4 C5 H5 120.0 . . ?
C6 C7 N3 119.8(7) . . ?
C8 C7 N3 120.1(7) . . ?
C8 C7 C6 119.9(7) . . ?
N4 C10 N3 111.0(7) . . ?
N4 C10 H10 124.5 . . ?
N3 C10 H10 124.5 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(8) . . ?
C9 C8 H8 119.9 . . ?
C5 C4 N2 120.9(7) . . ?
C5 C4 C9 120.2(7) . . ?
C9 C4 N2 119.0(7) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.6(7) . . ?
C31 C32 H32 119.7 . . ?
C42 C37 O5 117.3(7) . . ?
C38 C37 O5 120.6(7) . . ?
C38 C37 C42 121.8(7) . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 119.9(8) . . ?
C38 C39 H39 120.0 . . ?
C8 C9 C4 119.6(8) . . ?
C8 C9 H9 120.2 . . ?
C4 C9 H9 120.2 . . ?
N4 C12 H12 125.1 . . ?
C11 C12 N4 109.7(8) . . ?
C11 C12 H12 125.1 . . ?
N1 C1 H1 125.3 . . ?
C3 C1 N1 109.3(8) . . ?
C3 C1 H1 125.3 . . ?
N2 C3 H3 126.5 . . ?
C1 C3 N2 107.1(8) . . ?
C1 C3 H3 126.5 . . ?
C37 C38 C39 119.2(8) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.5(8) . . ?
C22 C23 H23 120.2 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(7) . . ?
C23 C22 H22 120.3 . . ?
N1 C2 N2 112.2(7) . . ?
N1 C2 H2 123.9 . . ?
N2 C2 H2 123.9 . . ?
N3 C11 H11 126.7 . . ?
C12 C11 N3 106.6(7) . . ?
C12 C11 H11 126.7 . . ?

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
Cd2 O16 C20 O17 4.9(8) 3 . . . ?
Cd2 O16 C20 C18 -178.4(6) 3 . . . ?
Cd2 O17 C20 O16 -4.3(7) 3 . . . ?
Cd2 O17 C20 C18 179.0(6) 3 . . . ?
Cd2 O18 C13 O19 -12.5(10) . . . . ?
Cd2 O18 C13 C14 167.9(5) . . . . ?
Cd2 O4 C44 O3 7.8(11) . . . . ?
Cd2 O4 C44 C42 -177.2(4) . . . . ?
Cd2 O11 C27 O12 14.8(8) 1_655 . . . ?
Cd2 O11 C27 C25 -165.0(5) 1_655 . . . ?
Cd2 O12 C27 O11 -12.3(7) 1_655 . . . ?
Cd2 O12 C27 C25 167.5(7) 1_655 . . . ?
Cd2 C27 C25 C26 -35(2) 1_655 . . . ?
Cd2 C27 C25 C24 143.4(16) 1_655 . . . ?
Cd4 O2 C43 Cd3 -119.9(4) 1_455 . . 1_455 ?
Cd4 O2 C43 O1 -109.0(8) 1_455 . . . ?
Cd4 O2 C43 C41 73.2(7) 1_455 . . . ?
Cd4 O13 C28 O14 0.8(8) . . . . ?
Cd4 O13 C28 C26 176.8(5) . . . . ?
Cd4 O3 C44 O4 -114.3(7) 1_455 . . . ?
Cd4 O3 C44 C42 70.8(7) 1_455 . . . ?
Cd4 O14 C28 O13 -0.7(7) . . . . ?
Cd4 O14 C28 C26 -176.4(6) . . . . ?
Cd4 O8 C29 O9 1(2) . . . . ?
Cd4 O8 C29 C30 -179.3(10) . . . . ?
Cd4 N1 C1 C3 -159.6(7) 2_465 . . . ?
Cd4 N1 C2 N2 158.6(5) 2_465 . . . ?
Cd4 C28 C26 C25 103(2) . . . . ?
Cd4 C28 C26 C21 -75(2) . . . . ?
Cd1 O3 C44 O4 34.9(11) . . . . ?
Cd1 O3 C44 C42 -139.9(5) . . . . ?
Cd1 O19 C13 O18 14(2) . . . . ?
Cd1 O19 C13 C14 -166.8(14) . . . . ?
Cd1 O14 C28 Cd4 -97.1(4) 1_655 . . . ?
Cd1 O14 C28 O13 -97.8(7) 1_655 . . . ?
Cd1 O14 C28 C26 86.5(7) 1_655 . . . ?
Cd1 O11 C27 Cd2 -119.1(6) 1_655 . . 1_655 ?
Cd1 O11 C27 O12 -104.3(8) 1_655 . . . ?
Cd1 O11 C27 C25 75.9(8) 1_655 . . . ?
Cd1 O6 C36 Cd3 -122.6(6) . . . 3_455 ?
Cd1 O6 C36 O7 -112.6(8) . . . . ?
Cd1 O6 C36 C34 66.1(10) . . . . ?
Cd1 N4 C10 N3 169.0(5) . . . . ?
Cd1 N4 C12 C11 -167.8(7) . . . . ?
Cd3 O2 C43 O1 10.9(8) 1_455 . . . ?
Cd3 O2 C43 C41 -167.0(6) 1_455 . . . ?
Cd3 O7 C36 O6 -10.3(8) 3_455 . . . ?
Cd3 O7 C36 C34 171.0(6) 3_455 . . . ?
Cd3 O1 C43 O2 -9.7(7) 1_455 . . . ?
Cd3 O1 C43 C41 168.1(7) 1_455 . . . ?
Cd3 O6 C36 O7 10.0(8) 3_455 . . . ?
Cd3 O6 C36 C34 -171.3(7) 3_455 . . . ?
Cd3 O9 C29 O8 -9.0(11) . . . . ?
Cd3 O9 C29 C30 171.4(5) . . . . ?
Cd3 C43 C41 C40 138(2) 1_455 . . . ?
Cd3 C43 C41 C42 -45(3) 1_455 . . . ?
O2 C43 C41 C40 -169.2(7) . . . . ?
O2 C43 C41 C42 8.1(10) . . . . ?
O13 C28 C26 C25 91.4(8) . . . . ?
O13 C28 C26 C21 -87.1(8) . . . . ?
O3 C44 C42 C41 -98.0(9) . . . . ?
O3 C44 C42 C37 84.5(9) . . . . ?
O16 C20 C18 C19 -150.0(7) . . . . ?
O16 C20 C18 C17 26.2(11) . . . . ?
O19 C13 C14 C15 170.2(8) . . . . ?
O19 C13 C14 C19 -8.4(12) . . . . ?
O5 C33 C34 C35 -169.8(7) . . . . ?
O5 C33 C34 C36 10.7(11) . . . . ?
O5 C33 C32 C31 174.6(7) . . . . ?
O5 C37 C38 C39 -174.7(7) . . . . ?
O17 C20 C18 C19 26.7(10) . . . . ?
O17 C20 C18 C17 -157.1(7) . . . . ?
O15 C17 C18 C20 11.1(11) . . . . ?
O15 C17 C18 C19 -172.7(6) . . . . ?
O15 C21 C22 C23 -173.4(7) . . . . ?
O18 C13 C14 C15 -10.2(11) . . . . ?
O18 C13 C14 C19 171.2(7) . . . . ?
O14 C28 C26 C25 -92.5(9) . . . . ?
O14 C28 C26 C21 89.1(9) . . . . ?
O4 C44 C42 C41 86.6(9) . . . . ?
O4 C44 C42 C37 -91.0(8) . . . . ?
O11 C27 C25 C26 9.1(10) . . . . ?
O11 C27 C25 C24 -172.4(7) . . . . ?
O1 C43 C41 C40 12.9(11) . . . . ?
O1 C43 C41 C42 -169.8(7) . . . . ?
O12 C27 C25 C26 -170.6(7) . . . . ?
O12 C27 C25 C24 7.8(11) . . . . ?
C33 O5 C37 C42 89.2(8) . . . . ?
C33 O5 C37 C38 -96.9(9) . . . . ?
C33 C34 C35 C30 -6.1(11) . . . . ?
C33 C34 C36 O7 -151.1(8) . . . . ?
C33 C34 C36 O6 30.1(12) . . . . ?
N1 C1 C3 N2 1.9(12) . . . . ?
N2 C4 C9 C8 -179.6(7) . . . . ?
N4 C12 C11 N3 -1.3(11) . . . . ?
C30 C31 C32 C33 -4.4(13) . . . . ?
C34 C33 C32 C31 -0.8(12) . . . . ?
C28 C26 C25 C27 2.5(10) . . . . ?
C28 C26 C25 C24 -176.0(7) . . . . ?
C28 C26 C21 O15 -8.7(10) . . . . ?
C28 C26 C21 C22 176.1(7) . . . . ?
C15 C16 C17 O15 176.0(7) . . . . ?
C15 C16 C17 C18 -0.5(12) . . . . ?
C26 C25 C24 C23 -2.0(12) . . . . ?
C26 C21 C22 C23 1.7(13) . . . . ?
N3 C7 C8 C9 -174.8(8) . . . . ?
C35 C30 C31 C32 4.3(12) . . . . ?
C35 C30 C29 O9 151.7(8) . . . . ?
C35 C30 C29 O8 -28.0(11) . . . . ?
C35 C34 C36 O7 29.3(11) . . . . ?
C35 C34 C36 O6 -149.4(8) . . . . ?
C16 C15 C14 C13 -176.5(7) . . . . ?
C16 C15 C14 C19 2.1(12) . . . . ?
C16 C17 C18 C20 -172.2(7) . . . . ?
C16 C17 C18 C19 4.0(11) . . . . ?
C36 C34 C35 C30 173.5(7) . . . . ?
C27 C25 C24 C23 179.6(7) . . . . ?
C25 C26 C21 O15 172.8(6) . . . . ?
C25 C26 C21 C22 -2.3(11) . . . . ?
C25 C24 C23 C22 1.3(13) . . . . ?
C17 O15 C21 C26 92.1(8) . . . . ?
C17 O15 C21 C22 -92.7(9) . . . . ?
C44 C42 C37 O5 -9.8(10) . . . . ?
C44 C42 C37 C38 176.5(7) . . . . ?
C31 C30 C35 C34 1.1(12) . . . . ?
C31 C30 C29 O9 -30.0(11) . . . . ?
C31 C30 C29 O8 150.3(8) . . . . ?
C18 C19 C14 C13 -179.9(7) . . . . ?
C18 C19 C14 C15 1.4(12) . . . . ?
C14 C15 C16 C17 -2.5(12) . . . . ?
C14 C19 C18 C20 172.0(7) . . . . ?
C14 C19 C18 C17 -4.4(11) . . . . ?
C40 C41 C42 C44 -175.1(7) . . . . ?
C40 C41 C42 C37 2.4(11) . . . . ?
C40 C39 C38 C37 2.4(13) . . . . ?
C29 C30 C35 C34 179.5(7) . . . . ?
C29 C30 C31 C32 -174.1(8) . . . . ?
C43 C41 C42 C44 7.6(11) . . . . ?
C43 C41 C42 C37 -174.9(7) . . . . ?
C24 C23 C22 C21 -1.2(14) . . . . ?
C41 C40 C39 C38 -1.2(13) . . . . ?
C41 C42 C37 O5 172.5(6) . . . . ?
C41 C42 C37 C38 -1.2(11) . . . . ?
C42 C37 C38 C39 -1.1(13) . . . . ?
C6 C5 C4 N2 179.3(7) . . . . ?
C6 C5 C4 C9 0.0(13) . . . . ?
C6 C7 C8 C9 2.0(13) . . . . ?
C21 O15 C17 C16 1.7(10) . . . . ?
C21 O15 C17 C18 178.3(6) . . . . ?
C21 C26 C25 C27 -179.1(7) . . . . ?
C21 C26 C25 C24 2.4(11) . . . . ?
C5 C6 C7 N3 174.5(8) . . . . ?
C5 C6 C7 C8 -2.3(13) . . . . ?
C5 C4 C9 C8 -0.3(13) . . . . ?
C7 N3 C10 N4 177.5(7) . . . . ?
C7 N3 C11 C12 -176.4(8) . . . . ?
C7 C6 C5 C4 1.3(13) . . . . ?
C7 C8 C9 C4 -0.7(13) . . . . ?
C10 N4 C12 C11 1.6(11) . . . . ?
C10 N3 C7 C6 -143.9(9) . . . . ?
C10 N3 C7 C8 33.0(13) . . . . ?
C10 N3 C11 C12 0.5(10) . . . . ?
C4 N2 C3 C1 175.0(8) . . . . ?
C4 N2 C2 N1 -176.0(7) . . . . ?
C32 C33 C34 C35 5.9(11) . . . . ?
C32 C33 C34 C36 -173.6(7) . . . . ?
C37 O5 C33 C34 -170.5(6) . . . . ?
C37 O5 C33 C32 13.9(10) . . . . ?
C39 C40 C41 C43 176.0(7) . . . . ?
C39 C40 C41 C42 -1.2(12) . . . . ?
C12 N4 C10 N3 -1.3(10) . . . . ?
C1 N1 C2 N2 0.8(10) . . . . ?
C3 N2 C4 C5 166.2(9) . . . . ?
C3 N2 C4 C9 -14.5(13) . . . . ?
C3 N2 C2 N1 0.3(10) . . . . ?
C2 N1 C1 C3 -1.8(11) . . . . ?
C2 N2 C4 C5 -18.2(13) . . . . ?
C2 N2 C4 C9 161.1(8) . . . . ?
C2 N2 C3 C1 -1.4(11) . . . . ?
C11 N3 C7 C6 32.5(13) . . . . ?
C11 N3 C7 C8 -150.7(9) . . . . ?
C11 N3 C10 N4 0.6(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.606(9)
2 0.394(9)

