# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2249711'
loop_
_audit_author_name
_audit_author_address
cwm 'Jiangsu University of Science and Technology'
_audit_update_record             
;
2023-03-18 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_audit_creation_date             2023-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H26 Cd N2 O6'
_chemical_formula_sum            'C37 H26 Cd N2 O6'
_chemical_formula_weight         707.00
_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      orthorhombic
_space_group_IT_number           48
_space_group_name_H-M_alt        'P n n n'
_space_group_name_Hall           '-P 2ab 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y, z-1/2'

_cell_length_a                   15.1803(7)
_cell_length_b                   15.8937(8)
_cell_length_c                   31.1603(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7518.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1907
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.537
_cell_measurement_theta_min      2.563
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1810
_diffrn_reflns_av_unetI/netI     0.1742
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            34022
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.855
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2779
_reflns_number_total             6434
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (1, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (1, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1882
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0951P)²+2.4001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.2225
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C3AA(H3AA), C2AA(H2AA), C1AA(H1AA), C7(H7), C9(H9), C11(H11),
 C13(H13), C14(H14), C18(H18), C33(H33), C62(H62), C69(H69), C79(H79), C80(H80),
  C86(H86), C95(H95), C100(H100), C108(H108), C157(H157), C168(H168),
 C186(H186), C188(H188), C192(H192)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.56921(5) 0.60698(4) -0.10700(2) 0.0441(3) Uani 1 1 d . . . . .
O1 O 0.4393(4) 0.5492(5) -0.09634(19) 0.060(2) Uani 1 1 d . . . . .
O2AA O 0.0644(5) 0.4068(5) -0.0514(3) 0.089(3) Uani 1 1 d . . . . .
O2 O 0.3802(5) 0.5561(5) -0.1615(2) 0.061(2) Uani 1 1 d . . . . .
O0AA O -0.3364(5) 0.4971(5) -0.0894(2) 0.067(2) Uani 1 1 d . . . . .
O3 O -0.2762(5) 0.6229(5) -0.0963(2) 0.063(2) Uani 1 1 d . . . . .
O11 O 0.5643(6) 0.5533(5) -0.1780(2) 0.090(3) Uani 1 1 d . . . . .
H11A H 0.603833 0.578079 -0.194629 0.134 Uiso 1 1 d GR . . . .
H11B H 0.511949 0.561913 -0.189614 0.134 Uiso 1 1 d GR . . . .
N45 N 0.5571(6) 0.6518(6) -0.0343(2) 0.053(2) Uani 1 1 d . . . . .
N75 N 0.4543(6) 0.2343(5) 0.3604(2) 0.047(2) Uani 1 1 d . . . . .
C0AA C 0.6158(7) 0.7354(7) 0.1235(3) 0.054(3) Uani 1 1 d . . . . .
H0AA H 0.659010 0.763330 0.107896 0.064 Uiso 1 1 calc R . . . .
C3AA C 0.2867(7) 0.4864(7) -0.0621(3) 0.060(3) Uani 1 1 d . . . . .
H3AA H 0.334484 0.496160 -0.044087 0.072 Uiso 1 1 calc R . . . .
C2AA C -0.1102(9) 0.5596(8) -0.0674(3) 0.060(3) Uani 1 1 d . . . . .
H2AA H -0.117849 0.617638 -0.066986 0.072 Uiso 1 1 calc R . . . .
C1AA C -0.0267(8) 0.5265(8) -0.0593(3) 0.063(3) Uani 1 1 d . . . . .
H1AA H 0.020455 0.561619 -0.052848 0.075 Uiso 1 1 calc R . . . .
C5 C 0.1393(7) 0.4427(7) -0.0710(4) 0.060(3) Uani 1 1 d . . . . .
C5AA C 0.3755(7) 0.5377(6) -0.1223(3) 0.045(3) Uani 1 1 d . . . . .
C6 C 0.2934(6) 0.5051(6) -0.1049(3) 0.042(2) Uani 1 1 d . . . . .
C4AA C -0.2711(8) 0.5439(9) -0.0878(3) 0.053(3) Uani 1 1 d . . . . .
C7 C 0.1442(8) 0.4591(8) -0.1133(4) 0.074(4) Uani 1 1 d . . . . .
H7 H 0.096009 0.449085 -0.130974 0.088 Uiso 1 1 calc R . . . .
C8 C -0.0162(8) 0.4418(9) -0.0612(3) 0.062(3) Uani 1 1 d . . . . .
C9 C 0.2203(8) 0.4907(7) -0.1299(3) 0.059(3) Uani 1 1 d . . . . .
H9 H 0.222932 0.502788 -0.159069 0.071 Uiso 1 1 calc R . . . .
C10 C -0.1827(7) 0.5083(8) -0.0761(3) 0.046(3) Uani 1 1 d . . . . .
C11 C 0.2089(8) 0.4529(8) -0.0449(3) 0.072(4) Uani 1 1 d . . . . .
H11 H 0.205616 0.437957 -0.016093 0.086 Uiso 1 1 calc R . . . .
C13 C -0.0875(8) 0.3877(8) -0.0677(4) 0.070(3) Uani 1 1 d . . . . .
H13 H -0.080109 0.329669 -0.067062 0.084 Uiso 1 1 calc R . . . .
C14 C -0.1698(7) 0.4232(8) -0.0753(3) 0.059(3) Uani 1 1 d . . . . .
H14 H -0.217692 0.387841 -0.080014 0.071 Uiso 1 1 calc R . . . .
C18 C 0.6146(7) 0.7418(6) 0.1669(3) 0.048(3) Uani 1 1 d . . . . .
H18 H 0.659779 0.771251 0.180324 0.058 Uiso 1 1 calc R . . . .
C19 C 0.5538(7) 0.6882(6) 0.1024(3) 0.042(3) Uani 1 1 d . . . . .
C33 C 0.5686(7) 0.4819(6) 0.2708(3) 0.049(3) Uani 1 1 d . . . . .
H33 H 0.603532 0.436063 0.263423 0.059 Uiso 1 1 calc R . . . .
C34 C 0.4851(7) 0.3889(7) 0.3196(3) 0.046(3) Uani 1 1 d . . . . .
C60 C 0.5496(7) 0.7068(6) 0.1920(3) 0.041(3) Uani 1 1 d . . . . .
C62 C 0.4509(7) 0.5429(7) 0.3102(3) 0.052(3) Uani 1 1 d . . . . .
H62 H 0.405268 0.537051 0.329877 0.062 Uiso 1 1 calc R . . . .
C69 C 0.4961(9) 0.6207(9) -0.0099(3) 0.096(5) Uani 1 1 d . . . . .
H69 H 0.451901 0.589166 -0.022904 0.115 Uiso 1 1 calc R . . . .
C71 C 0.5330(7) 0.6304(6) 0.2625(3) 0.047(3) Uani 1 1 d . . . . .
C78 C 0.5448(6) 0.7139(5) 0.2401(3) 0.040(3) Uani 1 1 d . . . . .
C79 C 0.4920(8) 0.6313(8) 0.0343(3) 0.080(4) Uani 1 1 d . . . . .
H79 H 0.447005 0.606336 0.050036 0.096 Uiso 1 1 calc R . . . .
C80 C 0.5846(7) 0.5613(6) 0.2523(3) 0.055(3) Uani 1 1 d . . . . .
H80 H 0.630643 0.567484 0.232840 0.066 Uiso 1 1 calc R . . . .
C86 C 0.6168(7) 0.7140(7) 0.0292(3) 0.060(3) Uani 1 1 d . . . . .
H86 H 0.660332 0.747940 0.041112 0.072 Uiso 1 1 calc R . . . .
C95 C 0.4661(7) 0.6202(6) 0.2925(3) 0.045(3) Uani 1 1 d . . . . .
H95 H 0.431762 0.666025 0.300525 0.054 Uiso 1 1 calc R . . . .
C97 C 0.5547(7) 0.6787(6) 0.0546(3) 0.045(3) Uani 1 1 d . . . . .
C100 C 0.4864(8) 0.6579(7) 0.1713(3) 0.063(3) Uani 1 1 d . . . . .
H100 H 0.442751 0.630712 0.187053 0.075 Uiso 1 1 calc R . . . .
C108 C 0.4014(7) 0.3653(7) 0.3351(3) 0.054(3) Uani 1 1 d . . . . .
H108 H 0.353957 0.401748 0.331757 0.064 Uiso 1 1 calc R . . . .
C110 C 0.5013(7) 0.4725(7) 0.2997(3) 0.048(3) Uani 1 1 d . . . . .
C157 C 0.6152(8) 0.6995(7) -0.0150(3) 0.063(3) Uani 1 1 d . . . . .
H157 H 0.658093 0.725211 -0.031820 0.075 Uiso 1 1 calc R . . . .
C168 C 0.3893(8) 0.2896(7) 0.3550(3) 0.058(3) Uani 1 1 d . . . . .
H168 H 0.333487 0.276074 0.365126 0.070 Uiso 1 1 calc R . . . .
C186 C 0.5357(8) 0.2559(8) 0.3449(4) 0.082(4) Uani 1 1 d . . . . .
H186 H 0.582305 0.218514 0.348221 0.099 Uiso 1 1 calc R . . . .
C188 C 0.5495(7) 0.3286(8) 0.3254(4) 0.074(4) Uani 1 1 d . . . . .
H188 H 0.605767 0.339769 0.315097 0.089 Uiso 1 1 calc R . . . .
C192 C 0.4892(7) 0.6503(7) 0.1272(3) 0.054(3) Uani 1 1 d . . . . .
H192 H 0.446130 0.618457 0.113592 0.064 Uiso 1 1 calc R . . . .


_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 2.200(7) . ?
Cd1 O0AA 2.324(7) 1_655 ?
Cd1 O3 2.383(7) 1_655 ?
Cd1 O11 2.374(7) . ?
Cd1 N45 2.382(7) . ?
Cd1 N75 2.293(8) 7_665 ?
Cd1 C4AA 2.690(11) 1_655 ?
O1 C5AA 1.276(10) . ?
O2AA C5 1.411(12) . ?
O2AA C8 1.378(12) . ?
O2 C5AA 1.257(10) . ?
O0AA C4AA 1.239(12) . ?
O3 C4AA 1.285(13) . ?
O11 H11A 0.8846 . ?
O11 H11B 0.8837 . ?
N45 C69 1.296(13) . ?
N45 C157 1.308(12) . ?
N75 C168 1.331(12) . ?
N75 C186 1.370(12) . ?
C0AA H0AA 0.9300 . ?
C0AA C18 1.356(11) . ?
C0AA C19 1.370(13) . ?
C3AA H3AA 0.9300 . ?
C3AA C6 1.371(12) . ?
C3AA C11 1.401(13) . ?
C2AA H2AA 0.9300 . ?
C2AA C1AA 1.395(14) . ?
C2AA C10 1.396(14) . ?
C1AA H1AA 0.9300 . ?
C1AA C8 1.357(15) . ?
C5 C7 1.345(14) . ?
C5 C11 1.343(13) . ?
C5AA C6 1.454(13) . ?
C6 C9 1.375(13) . ?
C4AA C10 1.502(14) . ?
C7 H7 0.9300 . ?
C7 C9 1.362(14) . ?
C8 C13 1.397(15) . ?
C9 H9 0.9300 . ?
C10 C14 1.366(14) . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.391(14) . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
C18 C60 1.376(12) . ?
C19 C97 1.497(11) . ?
C19 C192 1.386(13) . ?
C33 H33 0.9300 . ?
C33 C80 1.409(12) . ?
C33 C110 1.369(13) . ?
C34 C108 1.409(13) . ?
C34 C110 1.487(13) . ?
C34 C188 1.382(13) . ?
C60 C78 1.507(11) . ?
C60 C100 1.393(13) . ?
C62 H62 0.9300 . ?
C62 C95 1.366(12) . ?
C62 C110 1.395(13) . ?
C69 H69 0.9300 . ?
C69 C79 1.390(13) . ?
C71 C78 1.510(12) . ?
C71 C80 1.387(13) . ?
C71 C95 1.388(13) . ?
C78 C78 1.301(16) 3_565 ?
C79 H79 0.9300 . ?
C79 C97 1.369(13) . ?
C80 H80 0.9300 . ?
C86 H86 0.9300 . ?
C86 C97 1.353(12) . ?
C86 C157 1.398(12) . ?
C95 H95 0.9300 . ?
C100 H100 0.9300 . ?
C100 C192 1.380(12) . ?
C108 H108 0.9300 . ?
C108 C168 1.367(13) . ?
C157 H157 0.9300 . ?
C168 H168 0.9300 . ?
C186 H186 0.9300 . ?
C186 C188 1.322(14) . ?
C188 H188 0.9300 . ?
C192 H192 0.9300 . ?

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 O0AA 101.7(3) . 1_655 ?
O1 Cd1 O3 154.9(3) . 1_655 ?
O1 Cd1 O11 87.9(3) . . ?
O1 Cd1 N45 85.0(3) . . ?
O1 Cd1 N75 107.2(3) . 7_665 ?
O1 Cd1 C4AA 128.2(4) . 1_655 ?
O0AA Cd1 O3 55.9(2) 1_655 1_655 ?
O0AA Cd1 O11 88.3(3) 1_655 . ?
O0AA Cd1 N45 92.7(3) 1_655 . ?
O0AA Cd1 C4AA 27.4(3) 1_655 1_655 ?
O3 Cd1 C4AA 28.5(3) 1_655 1_655 ?
O11 Cd1 O3 101.5(3) . 1_655 ?
O11 Cd1 N45 172.8(3) . . ?
O11 Cd1 C4AA 95.8(3) . 1_655 ?
N45 Cd1 O3 84.9(3) . 1_655 ?
N45 Cd1 C4AA 88.3(3) . 1_655 ?
N75 Cd1 O0AA 149.7(3) 7_665 1_655 ?
N75 Cd1 O3 97.0(3) 7_665 1_655 ?
N75 Cd1 O11 84.2(3) 7_665 . ?
N75 Cd1 N45 98.4(3) 7_665 . ?
N75 Cd1 C4AA 124.6(4) 7_665 1_655 ?
C5AA O1 Cd1 130.1(7) . . ?
C8 O2AA C5 117.2(8) . . ?
C4AA O0AA Cd1 93.0(7) . 1_455 ?
C4AA O3 Cd1 89.1(7) . 1_455 ?
Cd1 O11 H11A 111.3 . . ?
Cd1 O11 H11B 110.7 . . ?
H11A O11 H11B 107.6 . . ?
C69 N45 Cd1 119.9(8) . . ?
C69 N45 C157 115.7(9) . . ?
C157 N45 Cd1 123.8(7) . . ?
C168 N75 Cd1 121.6(7) . 7_656 ?
C168 N75 C186 117.3(9) . . ?
C186 N75 Cd1 121.1(7) . 7_656 ?
C18 C0AA H0AA 119.7 . . ?
C18 C0AA C19 120.6(10) . . ?
C19 C0AA H0AA 119.7 . . ?
C6 C3AA H3AA 119.4 . . ?
C6 C3AA C11 121.1(9) . . ?
C11 C3AA H3AA 119.4 . . ?
C1AA C2AA H2AA 119.0 . . ?
C1AA C2AA C10 122.1(11) . . ?
C10 C2AA H2AA 119.0 . . ?
C2AA C1AA H1AA 120.9 . . ?
C8 C1AA C2AA 118.2(11) . . ?
C8 C1AA H1AA 120.9 . . ?
C7 C5 O2AA 123.1(10) . . ?
C11 C5 O2AA 114.9(11) . . ?
C11 C5 C7 121.7(11) . . ?
O1 C5AA C6 117.7(9) . . ?
O2 C5AA O1 122.6(10) . . ?
O2 C5AA C6 119.6(9) . . ?
C3AA C6 C5AA 120.3(9) . . ?
C3AA C6 C9 117.0(9) . . ?
C9 C6 C5AA 122.6(9) . . ?
O0AA C4AA Cd1 59.6(6) . 1_455 ?
O0AA C4AA O3 122.0(11) . . ?
O0AA C4AA C10 119.8(12) . . ?
O3 C4AA Cd1 62.4(6) . 1_455 ?
O3 C4AA C10 118.2(11) . . ?
C10 C4AA Cd1 178.7(7) . 1_455 ?
C5 C7 H7 120.3 . . ?
C5 C7 C9 119.4(10) . . ?
C9 C7 H7 120.3 . . ?
O2AA C8 C13 118.1(11) . . ?
C1AA C8 O2AA 119.7(12) . . ?
C1AA C8 C13 121.7(12) . . ?
C6 C9 H9 119.0 . . ?
C7 C9 C6 122.0(9) . . ?
C7 C9 H9 119.0 . . ?
C2AA C10 C4AA 122.1(11) . . ?
C14 C10 C2AA 117.5(11) . . ?
C14 C10 C4AA 120.3(11) . . ?
C3AA C11 H11 120.7 . . ?
C5 C11 C3AA 118.5(10) . . ?
C5 C11 H11 120.7 . . ?
C8 C13 H13 120.9 . . ?
C14 C13 C8 118.1(12) . . ?
C14 C13 H13 120.9 . . ?
C10 C14 C13 122.2(12) . . ?
C10 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C0AA C18 H18 118.5 . . ?
C0AA C18 C60 123.1(9) . . ?
C60 C18 H18 118.5 . . ?
C0AA C19 C97 121.7(9) . . ?
C0AA C19 C192 117.2(9) . . ?
C192 C19 C97 121.1(9) . . ?
C80 C33 H33 120.1 . . ?
C110 C33 H33 120.1 . . ?
C110 C33 C80 119.7(9) . . ?
C108 C34 C110 122.0(10) . . ?
C188 C34 C108 114.1(9) . . ?
C188 C34 C110 123.9(10) . . ?
C18 C60 C78 124.8(9) . . ?
C18 C60 C100 117.2(8) . . ?
C100 C60 C78 117.9(8) . . ?
C95 C62 H62 118.9 . . ?
C95 C62 C110 122.2(10) . . ?
C110 C62 H62 118.9 . . ?
N45 C69 H69 117.8 . . ?
N45 C69 C79 124.5(11) . . ?
C79 C69 H69 117.8 . . ?
C80 C71 C78 121.5(9) . . ?
C95 C71 C78 120.0(9) . . ?
C95 C71 C80 118.4(9) . . ?
C60 C78 C71 113.6(7) . . ?
C78 C78 C60 122.4(10) 3_565 . ?
C78 C78 C71 123.8(11) 3_565 . ?
C69 C79 H79 120.2 . . ?
C97 C79 C69 119.7(10) . . ?
C97 C79 H79 120.2 . . ?
C33 C80 H80 119.4 . . ?
C71 C80 C33 121.2(10) . . ?
C71 C80 H80 119.4 . . ?
C97 C86 H86 120.1 . . ?
C97 C86 C157 119.8(10) . . ?
C157 C86 H86 120.1 . . ?
C62 C95 C71 120.0(10) . . ?
C62 C95 H95 120.0 . . ?
C71 C95 H95 120.0 . . ?
C79 C97 C19 120.6(9) . . ?
C86 C97 C19 123.2(10) . . ?
C86 C97 C79 116.2(9) . . ?
C60 C100 H100 120.4 . . ?
C192 C100 C60 119.1(10) . . ?
C192 C100 H100 120.4 . . ?
C34 C108 H108 119.6 . . ?
C168 C108 C34 120.7(11) . . ?
C168 C108 H108 119.6 . . ?
C33 C110 C34 119.7(10) . . ?
C33 C110 C62 118.5(9) . . ?
C62 C110 C34 121.8(10) . . ?
N45 C157 C86 124.0(10) . . ?
N45 C157 H157 118.0 . . ?
C86 C157 H157 118.0 . . ?
N75 C168 C108 122.6(11) . . ?
N75 C168 H168 118.7 . . ?
C108 C168 H168 118.7 . . ?
N75 C186 H186 119.2 . . ?
C188 C186 N75 121.6(11) . . ?
C188 C186 H186 119.2 . . ?
C34 C188 H188 118.2 . . ?
C186 C188 C34 123.7(11) . . ?
C186 C188 H188 118.2 . . ?
C19 C192 H192 118.7 . . ?
C100 C192 C19 122.6(10) . . ?
C100 C192 H192 118.7 . . ?

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
Cd1 O1 C5AA O2 3.7(15) . . . . ?
Cd1 O1 C5AA C6 -173.9(6) . . . . ?
Cd1 O0AA C4AA O3 -1.9(10) 1_455 . . . ?
Cd1 O0AA C4AA C10 178.6(8) 1_455 . . . ?
Cd1 O3 C4AA O0AA 1.9(10) 1_455 . . . ?
Cd1 O3 C4AA C10 -178.6(7) 1_455 . . . ?
Cd1 N45 C69 C79 168.6(11) . . . . ?
Cd1 N45 C157 C86 -168.5(8) . . . . ?
Cd1 N75 C168 C108 -179.0(8) 7_656 . . . ?
Cd1 N75 C186 C188 178.8(10) 7_656 . . . ?
O1 C5AA C6 C3AA -1.0(14) . . . . ?
O1 C5AA C6 C9 179.7(10) . . . . ?
O2AA C5 C7 C9 -177.3(11) . . . . ?
O2AA C5 C11 C3AA 178.6(10) . . . . ?
O2AA C8 C13 C14 176.6(10) . . . . ?
O2 C5AA C6 C3AA -178.7(9) . . . . ?
O2 C5AA C6 C9 2.1(16) . . . . ?
O0AA C4AA C10 C2AA -169.9(9) . . . . ?
O0AA C4AA C10 C14 12.9(14) . . . . ?
O3 C4AA C10 C2AA 10.6(14) . . . . ?
O3 C4AA C10 C14 -166.6(9) . . . . ?
N45 C69 C79 C97 1(2) . . . . ?
N75 C186 C188 C34 1(2) . . . . ?
C0AA C18 C60 C78 -178.7(9) . . . . ?
C0AA C18 C60 C100 4.6(16) . . . . ?
C0AA C19 C97 C79 -179.9(11) . . . . ?
C0AA C19 C97 C86 1.4(15) . . . . ?
C0AA C19 C192 C100 -0.7(16) . . . . ?
C3AA C6 C9 C7 0.0(16) . . . . ?
C2AA C1AA C8 O2AA -176.9(9) . . . . ?
C2AA C1AA C8 C13 -4.8(16) . . . . ?
C2AA C10 C14 C13 -2.2(15) . . . . ?
C1AA C2AA C10 C4AA -175.6(9) . . . . ?
C1AA C2AA C10 C14 1.7(14) . . . . ?
C1AA C8 C13 C14 4.3(17) . . . . ?
C5 O2AA C8 C1AA -48.3(15) . . . . ?
C5 O2AA C8 C13 139.3(11) . . . . ?
C5 C7 C9 C6 1.1(18) . . . . ?
C5AA C6 C9 C7 179.2(10) . . . . ?
C6 C3AA C11 C5 -2.9(18) . . . . ?
C4AA C10 C14 C13 175.1(9) . . . . ?
C7 C5 C11 C3AA 4.0(19) . . . . ?
C8 O2AA C5 C7 -48.3(17) . . . . ?
C8 O2AA C5 C11 137.2(12) . . . . ?
C8 C13 C14 C10 -0.7(16) . . . . ?
C10 C2AA C1AA C8 1.7(15) . . . . ?
C11 C3AA C6 C5AA -178.3(10) . . . . ?
C11 C3AA C6 C9 1.0(16) . . . . ?
C11 C5 C7 C9 -3.1(19) . . . . ?
C18 C0AA C19 C97 -178.8(9) . . . . ?
C18 C0AA C19 C192 2.1(15) . . . . ?
C18 C60 C78 C71 -129.1(10) . . . . ?
C18 C60 C78 C78 55.3(11) . . . 3_565 ?
C18 C60 C100 C192 -3.0(15) . . . . ?
C19 C0AA C18 C60 -4.2(17) . . . . ?
C34 C108 C168 N75 -0.7(16) . . . . ?
C60 C100 C192 C19 1.3(17) . . . . ?
C69 N45 C157 C86 3.4(18) . . . . ?
C69 C79 C97 C19 -177.6(11) . . . . ?
C69 C79 C97 C86 1.3(17) . . . . ?
C78 C60 C100 C192 180.0(9) . . . . ?
C78 C71 C80 C33 -174.8(9) . . . . ?
C78 C71 C95 C62 174.7(9) . . . . ?
C80 C33 C110 C34 -179.3(9) . . . . ?
C80 C33 C110 C62 -0.6(15) . . . . ?
C80 C71 C78 C60 47.7(13) . . . . ?
C80 C71 C78 C78 -136.8(7) . . . 3_565 ?
C80 C71 C95 C62 -1.9(15) . . . . ?
C95 C62 C110 C33 0.3(15) . . . . ?
C95 C62 C110 C34 179.1(9) . . . . ?
C95 C71 C78 C60 -128.7(9) . . . . ?
C95 C71 C78 C78 46.7(11) . . . 3_565 ?
C95 C71 C80 C33 1.7(15) . . . . ?
C97 C19 C192 C100 -179.9(10) . . . . ?
C97 C86 C157 N45 -1.0(18) . . . . ?
C100 C60 C78 C71 47.6(13) . . . . ?
C100 C60 C78 C78 -128.0(8) . . . 3_565 ?
C108 C34 C110 C33 -154.3(10) . . . . ?
C108 C34 C110 C62 27.0(14) . . . . ?
C108 C34 C188 C186 -1.9(18) . . . . ?
C110 C33 C80 C71 -0.5(16) . . . . ?
C110 C34 C108 C168 -177.0(9) . . . . ?
C110 C34 C188 C186 176.8(12) . . . . ?
C110 C62 C95 C71 0.9(15) . . . . ?
C157 N45 C69 C79 -4(2) . . . . ?
C157 C86 C97 C19 177.4(9) . . . . ?
C157 C86 C97 C79 -1.4(16) . . . . ?
C168 N75 C186 C188 0.1(18) . . . . ?
C186 N75 C168 C108 -0.3(15) . . . . ?
C188 C34 C108 C168 1.6(15) . . . . ?
C188 C34 C110 C33 27.2(15) . . . . ?
C188 C34 C110 C62 -151.5(11) . . . . ?
C192 C19 C97 C79 -0.8(15) . . . . ?
C192 C19 C97 C86 -179.5(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2_sq
_database_code_depnum_ccdc_archive 'CCDC 2259012'
loop_
_audit_author_name
_audit_author_address
cwm 'Jiangsu University of Science and Technology'
_audit_update_record             
;
2023-04-26 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H38 Cd N3 O4'
_chemical_formula_sum            'C60 H0 Cd N3 O4'
_chemical_formula_weight         939.03
_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                   12.6339(11)
_cell_length_b                   14.5212(14)
_cell_length_c                   17.0718(15)
_cell_angle_alpha                67.380(6)
_cell_angle_beta                 82.197(7)
_cell_angle_gamma                78.482(6)
_cell_volume                     2826.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4070
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.499
_cell_measurement_theta_min      2.349
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             922
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35181
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.666
_diffrn_reflns_theta_min         2.529
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7872
_reflns_number_total             13020
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (1, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (1, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         13020
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1480
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C80-C80_$1
 1.43 with sigma of 0.02
 C80_$1-C80
 1.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C4)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2AA) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(C2AA)=Sof(C4)=1-FVAR(1)
 Sof(C2)=Sof(C3)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C0AA(H0AA), C6(H6), C16(H16), C18(H18), C25(H25), C30(H30),
 C34(H34), C37(H37), C38(H38), C40(H40), C43(H43), C49(H49), C52(H52), C54(H54),
  C55(H55), C61(H61), C62(H62), C63(H63), C68(H68), C69(H69), C73(H73),
 C77(H77), C80(H80), C81(H81), C91(H91), C92(H92), C95(H95), C97(H97), C98(H98),
  C103(H103), C104(H104), C108(H108), C111(H111), C112(H112), C115(H115),
 C118(H118), C121(H121)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.11026(2) 0.09746(2) -0.08096(2) 0.03415(11) Uani 1 1 d . . . . .
O7 O 0.1573(3) 0.2574(2) -0.1747(2) 0.0587(9) Uani 1 1 d . . . . .
O8 O -0.0246(3) 0.1753(3) -0.0189(2) 0.0636(9) Uani 1 1 d . . . . .
O9 O -0.1439(3) 0.0701(2) 0.0319(2) 0.0654(9) Uani 1 1 d . . . . .
O12 O 0.2633(3) 0.1180(2) -0.1782(2) 0.0596(9) Uani 1 1 d . . . . .
N1 N -0.0058(3) 0.1106(3) -0.1813(2) 0.0542(10) Uani 1 1 d . . . . .
N3 N 0.2177(3) 0.0949(3) 0.0207(2) 0.0438(9) Uani 1 1 d . . . . .
N50 N 0.4548(5) 0.7966(4) 0.1040(3) 0.0855(16) Uani 1 1 d . . . . .
C1AA C -0.1011(5) 0.2134(4) -0.3043(4) 0.099(2) Uani 1 1 d . . . . .
H1AA H -0.122478 0.278502 -0.342651 0.119 Uiso 1 1 calc R . . . .
C0AA C -0.0435(5) 0.0359(4) -0.1860(3) 0.089(2) Uani 1 1 d . . . . .
H0AA H -0.027392 -0.027441 -0.143545 0.107 Uiso 1 1 calc R . . . .
C6 C -0.0377(5) 0.1990(4) -0.2400(4) 0.098(2) Uani 1 1 d . . . . .
H6 H -0.015974 0.255406 -0.237849 0.117 Uiso 1 1 calc R . . . .
C13 C 0.3558(3) 0.1018(3) 0.1331(2) 0.0405(10) Uani 1 1 d . . . . .
C16 C 0.5343(4) 0.0541(3) 0.1971(3) 0.0438(11) Uani 1 1 d . . . . .
H16 H 0.560822 0.022338 0.158767 0.053 Uiso 1 1 calc R . . . .
C18 C 0.3032(4) 0.0240(3) 0.0465(3) 0.0495(12) Uani 1 1 d . . . . .
H18 H 0.316440 -0.029119 0.026941 0.059 Uiso 1 1 calc R . . . .
C19 C -0.1184(4) 0.1553(3) 0.0055(3) 0.0406(10) Uani 1 1 d . . . . .
C21 C 0.4287(4) 0.1034(3) 0.1935(2) 0.0422(11) Uani 1 1 d . . . . .
C24 C -0.2061(3) 0.2422(3) 0.0024(3) 0.0425(10) Uani 1 1 d . . . . .
C25 C 0.5800(5) 0.6415(4) 0.1373(3) 0.0698(15) Uani 1 1 d . . . . .
H25 H 0.649117 0.609466 0.127399 0.084 Uiso 1 1 calc R . . . .
C27 C 0.2384(4) 0.2120(4) -0.2050(3) 0.0516(12) Uani 1 1 d . . . . .
C28 C 0.5647(4) 0.0974(3) 0.3138(3) 0.0460(11) Uani 1 1 d . . . . .
C29 C 0.6441(4) 0.1674(3) 0.3998(3) 0.0556(13) Uani 1 1 d . . . . .
C30 C -0.3868(4) 0.3100(5) 0.0390(3) 0.0695(15) Uani 1 1 d . . . . .
H30 H -0.453688 0.299072 0.067986 0.083 Uiso 1 1 calc R . . . .
C33 C 0.6027(4) 0.2736(3) 0.3446(3) 0.0529(12) Uani 1 1 d . . . . .
C34 C 0.4589(4) 0.1472(4) 0.3102(3) 0.0539(12) Uani 1 1 d . . . . .
H34 H 0.432537 0.179449 0.348278 0.065 Uiso 1 1 calc R . . . .
C37 C 0.6388(5) -0.0981(4) 0.4488(3) 0.0739(16) Uani 1 1 d . . . . .
H37 H 0.565681 -0.086488 0.439418 0.089 Uiso 1 1 calc R . . . .
C38 C 0.2003(4) 0.1695(4) 0.0507(3) 0.0579(13) Uani 1 1 d . . . . .
H38 H 0.140175 0.219508 0.033746 0.070 Uiso 1 1 calc R . . . .
C40 C 0.3732(4) 0.0255(3) 0.1012(3) 0.0515(12) Uani 1 1 d . . . . .
H40 H 0.432706 -0.025476 0.116772 0.062 Uiso 1 1 calc R . . . .
C41 C 0.6350(4) 0.0868(3) 0.3816(3) 0.0527(12) Uani 1 1 d . . . . .
C42 C -0.1328(4) 0.1350(4) -0.3127(3) 0.0561(13) Uani 1 1 d . . . . .
C43 C 0.4743(5) 0.2918(4) -0.3652(3) 0.0664(15) Uani 1 1 d . . . . .
H43 H 0.542814 0.262695 -0.379679 0.080 Uiso 1 1 calc R . . . .
C47 C 0.4374(5) 0.3943(4) -0.4085(3) 0.0605(14) Uani 1 1 d . . . . .
C49 C 0.6017(4) 0.0504(3) 0.2555(3) 0.0501(12) Uani 1 1 d . . . . .
H49 H 0.672402 0.016351 0.256101 0.060 Uiso 1 1 calc R . . . .
C52 C -0.3173(4) 0.0870(4) -0.4449(3) 0.0620(14) Uani 1 1 d . . . . .
H52 H -0.364188 0.041864 -0.437189 0.074 Uiso 1 1 calc R . . . .
C54 C -0.2647(4) 0.0793(4) -0.3767(3) 0.0643(15) Uani 1 1 d . . . . .
H54 H -0.275994 0.028827 -0.324084 0.077 Uiso 1 1 calc R . . . .
C55 C -0.2364(4) 0.2284(4) -0.5321(3) 0.0677(16) Uani 1 1 d . . . . .
H55 H -0.227549 0.280658 -0.584048 0.081 Uiso 1 1 calc R . . . .
C56 C 0.5059(5) 0.5871(4) 0.1925(3) 0.0593(14) Uani 1 1 d . . . . .
C58 C 0.5347(4) 0.4773(4) 0.2436(3) 0.0563(13) Uani 1 1 d . . . . .
C60 C 0.3079(4) 0.2743(4) -0.2769(3) 0.0537(13) Uani 1 1 d . . . . .
C61 C 0.3910(4) 0.1503(3) 0.2516(3) 0.0538(12) Uani 1 1 d . . . . .
H61 H 0.320063 0.183798 0.251040 0.065 Uiso 1 1 calc R . . . .
C62 C 0.4092(4) 0.2332(4) -0.3008(3) 0.0608(14) Uani 1 1 d . . . . .
H62 H 0.434443 0.164842 -0.273106 0.073 Uiso 1 1 calc R . . . .
C63 C 0.6377(4) 0.3132(4) 0.2589(3) 0.0609(14) Uani 1 1 d . . . . .
H63 H 0.683038 0.271452 0.234321 0.073 Uiso 1 1 calc R . . . .
C65 C -0.1952(4) 0.1458(3) -0.3851(3) 0.0544(13) Uani 1 1 d . . . . .
C68 C -0.1053(5) 0.0439(5) -0.2494(3) 0.097(2) Uani 1 1 d . . . . .
H68 H -0.128592 -0.013142 -0.248965 0.117 Uiso 1 1 calc R . . . .
C69 C -0.1831(4) 0.2205(4) -0.4631(3) 0.0669(16) Uani 1 1 d . . . . .
H69 H -0.138207 0.267042 -0.470202 0.080 Uiso 1 1 calc R . . . .
C73 C -0.2698(6) 0.4206(4) -0.0493(5) 0.100(2) Uani 1 1 d . . . . .
H73 H -0.256986 0.485847 -0.082027 0.120 Uiso 1 1 calc R . . . .
C75 C -0.3024(4) 0.1596(4) -0.5244(3) 0.0567(13) Uani 1 1 d . . . . .
C77 C 0.5105(5) 0.4532(4) -0.4764(3) 0.0687(16) Uani 1 1 d . . . . .
H77 H 0.578507 0.418750 -0.485738 0.082 Uiso 1 1 calc R . . . .
C80 C -0.4503(4) 0.5005(5) -0.0194(4) 0.092(2) Uani 1 1 d D . . . .
H80 H -0.431271 0.562515 -0.055192 0.111 Uiso 1 1 calc R . . . .
C81 C -0.3046(4) 0.2269(4) 0.0433(3) 0.0575(13) Uani 1 1 d . . . . .
H81 H -0.317982 0.161486 0.074401 0.069 Uiso 1 1 calc R . . . .
C84 C -0.3682(5) 0.4077(4) -0.0084(4) 0.0718(16) Uani 1 1 d . . . . .
C87 C 0.6937(4) -0.0166(4) 0.4237(3) 0.0581(13) Uani 1 1 d . . . . .
C91 C 0.6057(5) 0.4144(4) 0.2099(3) 0.0642(14) Uani 1 1 d . . . . .
H91 H 0.632455 0.440106 0.153515 0.077 Uiso 1 1 calc R . . . .
C92 C 0.3359(5) 0.4346(4) -0.3840(3) 0.0803(18) Uani 1 1 d . . . . .
H92 H 0.309509 0.502483 -0.412854 0.096 Uiso 1 1 calc R . . . .
C95 C 0.4969(4) 0.4372(4) 0.3275(3) 0.0643(14) Uani 1 1 d . . . . .
H95 H 0.447038 0.477640 0.350886 0.077 Uiso 1 1 calc R . . . .
C97 C -0.1886(5) 0.3415(4) -0.0442(4) 0.0831(18) Uani 1 1 d . . . . .
H97 H -0.121174 0.353509 -0.071773 0.100 Uiso 1 1 calc R . . . .
C98 C 0.2658(4) 0.1764(4) 0.1049(3) 0.0538(12) Uani 1 1 d . . . . .
H98 H 0.250661 0.230722 0.122966 0.065 Uiso 1 1 calc R . . . .
C103 C 0.4036(5) 0.6405(4) 0.2026(4) 0.0770(17) Uani 1 1 d . . . . .
H103 H 0.349916 0.607659 0.239345 0.092 Uiso 1 1 calc R . . . .
C104 C 0.5320(4) 0.3374(4) 0.3775(3) 0.0629(14) Uani 1 1 d . . . . .
H104 H 0.507600 0.312962 0.434548 0.075 Uiso 1 1 calc R . . . .
C106 C 0.7947(7) -0.2165(5) 0.5035(5) 0.102(2) Uani 1 1 d . . . . .
C108 C 0.8022(5) -0.0384(5) 0.4388(4) 0.097(2) Uani 1 1 d . . . . .
H108 H 0.842462 0.014017 0.421185 0.116 Uiso 1 1 calc R . . . .
C111 C 0.5510(6) 0.7446(5) 0.0963(4) 0.0806(18) Uani 1 1 d . . . . .
H111 H 0.603628 0.780062 0.060505 0.097 Uiso 1 1 calc R . . . .
C112 C 0.2722(5) 0.3773(4) -0.3181(3) 0.0742(16) Uani 1 1 d . . . . .
H112 H 0.205594 0.407399 -0.301322 0.089 Uiso 1 1 calc R . . . .
C115 C 0.6899(6) -0.1953(5) 0.4872(4) 0.092(2) Uani 1 1 d . . . . .
H115 H 0.650649 -0.248128 0.502490 0.110 Uiso 1 1 calc R . . . .
C118 C 0.3836(6) 0.7434(5) 0.1568(4) 0.0870(19) Uani 1 1 d . . . . .
H118 H 0.314646 0.777669 0.163774 0.104 Uiso 1 1 calc R . . . .
C121 C 0.8520(6) -0.1357(6) 0.4792(6) 0.138(3) Uani 1 1 d . . . . .
H121 H 0.924479 -0.148041 0.490651 0.166 Uiso 1 1 calc R . . . .
C1 C 0.8431(12) -0.3224(7) 0.5489(9) 0.185(5) Uani 1 1 d . . . . .
C2AA C 0.7920(16) -0.4008(13) 0.5396(12) 0.134(8) Uani 0.509(15) 1 d . U P A 2
C2 C 0.9347(18) -0.3510(17) 0.5869(15) 0.158(9) Uani 0.491(15) 1 d . U P A 1
C3 C 0.831(3) -0.378(2) 0.6276(19) 0.212(13) Uani 0.491(15) 1 d . U P A 1
C4 C 0.897(2) -0.382(2) 0.5119(15) 0.185(11) Uani 0.509(15) 1 d . U P A 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 O7 2.396(3) . ?
Cd1 O8 2.228(3) . ?
Cd1 O9 2.218(3) 2 ?
Cd1 O12 2.358(3) . ?
Cd1 N1 2.333(3) . ?
Cd1 N3 2.330(3) . ?
Cd1 C27 2.703(5) . ?
O7 C27 1.265(6) . ?
O8 C19 1.254(5) . ?
O9 C19 1.236(5) . ?
O12 C27 1.249(6) . ?
N1 C0AA 1.302(6) . ?
N1 C6 1.314(6) . ?
N3 C18 1.325(5) . ?
N3 C38 1.336(5) . ?
N50 C111 1.315(7) . ?
N50 C118 1.320(8) . ?
C1AA H1AA 0.9300 . ?
C1AA C6 1.373(7) . ?
C1AA C42 1.341(7) . ?
C0AA H0AA 0.9300 . ?
C0AA C68 1.374(6) . ?
C6 H6 0.9300 . ?
C13 C21 1.482(5) . ?
C13 C40 1.381(6) . ?
C13 C98 1.398(6) . ?
C16 H16 0.9300 . ?
C16 C21 1.379(6) . ?
C16 C49 1.376(5) . ?
C18 H18 0.9300 . ?
C18 C40 1.379(5) . ?
C19 C24 1.493(6) . ?
C21 C61 1.391(6) . ?
C24 C81 1.357(6) . ?
C24 C97 1.399(6) . ?
C25 H25 0.9300 . ?
C25 C56 1.369(7) . ?
C25 C111 1.382(7) . ?
C27 C60 1.505(6) . ?
C28 C34 1.384(6) . ?
C28 C41 1.496(5) . ?
C28 C49 1.394(6) . ?
C29 C33 1.494(6) . ?
C29 C41 1.350(6) . ?
C29 C75 1.497(6) 1_656 ?
C30 H30 0.9300 . ?
C30 C81 1.410(7) . ?
C30 C84 1.386(8) . ?
C33 C63 1.394(6) . ?
C33 C104 1.381(7) . ?
C34 H34 0.9300 . ?
C34 C61 1.387(6) . ?
C37 H37 0.9300 . ?
C37 C87 1.386(7) . ?
C37 C115 1.371(7) . ?
C38 H38 0.9300 . ?
C38 C98 1.365(6) . ?
C40 H40 0.9300 . ?
C41 C87 1.480(6) . ?
C42 C65 1.496(5) . ?
C42 C68 1.363(7) . ?
C43 H43 0.9300 . ?
C43 C47 1.396(7) . ?
C43 C62 1.387(6) . ?
C47 C77 1.480(6) . ?
C47 C92 1.381(7) . ?
C49 H49 0.9300 . ?
C52 H52 0.9300 . ?
C52 C54 1.376(6) . ?
C52 C75 1.377(6) . ?
C54 H54 0.9300 . ?
C54 C65 1.386(6) . ?
C55 H55 0.9300 . ?
C55 C69 1.390(6) . ?
C55 C75 1.383(6) . ?
C56 C58 1.489(6) . ?
C56 C103 1.394(7) . ?
C58 C91 1.381(7) . ?
C58 C95 1.380(6) . ?
C60 C62 1.378(7) . ?
C60 C112 1.395(7) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C63 C91 1.390(6) . ?
C65 C69 1.369(6) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C73 H73 0.9300 . ?
C73 C84 1.352(8) . ?
C73 C97 1.363(7) . ?
C77 C77 1.281(10) 2_664 ?
C77 H77 0.9300 . ?
C80 C80 1.338(9) 2_465 ?
C80 H80 0.9300 . ?
C80 C84 1.492(7) . ?
C81 H81 0.9300 . ?
C87 C108 1.381(7) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C92 C112 1.381(7) . ?
C95 H95 0.9300 . ?
C95 C104 1.385(6) . ?
C97 H97 0.9300 . ?
C98 H98 0.9300 . ?
C103 H103 0.9300 . ?
C103 C118 1.382(7) . ?
C104 H104 0.9300 . ?
C106 C115 1.340(9) . ?
C106 C121 1.399(10) . ?
C106 C1 1.475(10) . ?
C108 H108 0.9300 . ?
C108 C121 1.371(8) . ?
C111 H111 0.9300 . ?
C112 H112 0.9300 . ?
C115 H115 0.9300 . ?
C118 H118 0.9300 . ?
C121 H121 0.9300 . ?
C1 C2AA 1.482(19) . ?
C1 C2 1.32(2) . ?
C1 C3 1.28(3) . ?
C1 C4 1.30(2) . ?
C2AA C4 1.39(3) . ?
C2 C3 1.45(3) . ?

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
O7 Cd1 C27 27.90(13) . . ?
O8 Cd1 O7 90.35(13) . . ?
O8 Cd1 O12 145.28(12) . . ?
O8 Cd1 N1 89.76(13) . . ?
O8 Cd1 N3 86.31(12) . . ?
O8 Cd1 C27 118.15(15) . . ?
O9 Cd1 O7 150.15(13) 2 . ?
O9 Cd1 O8 119.37(13) 2 . ?
O9 Cd1 O12 94.77(12) 2 . ?
O9 Cd1 N1 94.37(13) 2 . ?
O9 Cd1 N3 89.16(12) 2 . ?
O9 Cd1 C27 122.25(15) 2 . ?
O12 Cd1 O7 55.38(11) . . ?
O12 Cd1 C27 27.50(13) . . ?
N1 Cd1 O7 88.06(12) . . ?
N1 Cd1 O12 94.01(13) . . ?
N1 Cd1 C27 90.54(13) . . ?
N3 Cd1 O7 90.13(12) . . ?
N3 Cd1 O12 88.20(12) . . ?
N3 Cd1 N1 175.66(14) . . ?
N3 Cd1 C27 89.70(12) . . ?
C27 O7 Cd1 89.7(3) . . ?
C19 O8 Cd1 129.1(3) . . ?
C19 O9 Cd1 154.3(3) . 2 ?
C27 O12 Cd1 91.8(3) . . ?
C0AA N1 Cd1 125.5(3) . . ?
C0AA N1 C6 114.4(4) . . ?
C6 N1 Cd1 120.1(3) . . ?
C18 N3 Cd1 121.7(3) . . ?
C18 N3 C38 117.1(4) . . ?
C38 N3 Cd1 121.0(3) . . ?
C111 N50 C118 115.1(5) . . ?
C6 C1AA H1AA 119.5 . . ?
C42 C1AA H1AA 119.5 . . ?
C42 C1AA C6 121.0(5) . . ?
N1 C0AA H0AA 117.7 . . ?
N1 C0AA C68 124.6(5) . . ?
C68 C0AA H0AA 117.7 . . ?
N1 C6 C1AA 124.3(5) . . ?
N1 C6 H6 117.9 . . ?
C1AA C6 H6 117.9 . . ?
C40 C13 C21 121.5(4) . . ?
C40 C13 C98 115.8(4) . . ?
C98 C13 C21 122.7(4) . . ?
C21 C16 H16 118.9 . . ?
C49 C16 H16 118.9 . . ?
C49 C16 C21 122.2(4) . . ?
N3 C18 H18 118.6 . . ?
N3 C18 C40 122.8(4) . . ?
C40 C18 H18 118.6 . . ?
O8 C19 C24 116.8(4) . . ?
O9 C19 O8 125.5(4) . . ?
O9 C19 C24 117.6(4) . . ?
C16 C21 C13 121.3(4) . . ?
C16 C21 C61 117.7(4) . . ?
C61 C21 C13 120.9(4) . . ?
C81 C24 C19 121.1(4) . . ?
C81 C24 C97 118.6(4) . . ?
C97 C24 C19 120.3(4) . . ?
C56 C25 H25 120.4 . . ?
C56 C25 C111 119.2(6) . . ?
C111 C25 H25 120.4 . . ?
O7 C27 Cd1 62.4(2) . . ?
O7 C27 C60 118.5(5) . . ?
O12 C27 Cd1 60.7(2) . . ?
O12 C27 O7 123.0(4) . . ?
O12 C27 C60 118.5(5) . . ?
C60 C27 Cd1 177.4(3) . . ?
C34 C28 C41 121.8(4) . . ?
C34 C28 C49 117.5(4) . . ?
C49 C28 C41 120.5(4) . . ?
C33 C29 C75 113.7(4) . 1_656 ?
C41 C29 C33 122.6(4) . . ?
C41 C29 C75 123.6(4) . 1_656 ?
C81 C30 H30 119.8 . . ?
C84 C30 H30 119.8 . . ?
C84 C30 C81 120.3(5) . . ?
C63 C33 C29 121.3(5) . . ?
C104 C33 C29 121.1(4) . . ?
C104 C33 C63 117.5(4) . . ?
C28 C34 H34 119.1 . . ?
C28 C34 C61 121.9(4) . . ?
C61 C34 H34 119.1 . . ?
C87 C37 H37 119.3 . . ?
C115 C37 H37 119.3 . . ?
C115 C37 C87 121.5(6) . . ?
N3 C38 H38 118.2 . . ?
N3 C38 C98 123.6(4) . . ?
C98 C38 H38 118.2 . . ?
C13 C40 H40 119.6 . . ?
C18 C40 C13 120.8(4) . . ?
C18 C40 H40 119.6 . . ?
C29 C41 C28 121.1(4) . . ?
C29 C41 C87 124.2(4) . . ?
C87 C41 C28 114.7(4) . . ?
C1AA C42 C65 123.1(4) . . ?
C1AA C42 C68 115.0(4) . . ?
C68 C42 C65 121.9(4) . . ?
C47 C43 H43 119.9 . . ?
C62 C43 H43 119.9 . . ?
C62 C43 C47 120.3(5) . . ?
C43 C47 C77 117.9(5) . . ?
C92 C47 C43 117.8(5) . . ?
C92 C47 C77 124.2(5) . . ?
C16 C49 C28 120.4(4) . . ?
C16 C49 H49 119.8 . . ?
C28 C49 H49 119.8 . . ?
C54 C52 H52 119.1 . . ?
C54 C52 C75 121.8(4) . . ?
C75 C52 H52 119.1 . . ?
C52 C54 H54 119.5 . . ?
C52 C54 C65 121.0(4) . . ?
C65 C54 H54 119.5 . . ?
C69 C55 H55 119.6 . . ?
C75 C55 H55 119.6 . . ?
C75 C55 C69 120.9(4) . . ?
C25 C56 C58 121.8(5) . . ?
C25 C56 C103 116.8(5) . . ?
C103 C56 C58 121.3(5) . . ?
C91 C58 C56 120.8(5) . . ?
C95 C58 C56 120.9(5) . . ?
C95 C58 C91 118.2(4) . . ?
C62 C60 C27 121.7(5) . . ?
C62 C60 C112 118.5(4) . . ?
C112 C60 C27 119.7(5) . . ?
C21 C61 H61 119.9 . . ?
C34 C61 C21 120.2(4) . . ?
C34 C61 H61 119.9 . . ?
C43 C62 H62 119.3 . . ?
C60 C62 C43 121.4(5) . . ?
C60 C62 H62 119.3 . . ?
C33 C63 H63 119.6 . . ?
C91 C63 C33 120.9(5) . . ?
C91 C63 H63 119.6 . . ?
C54 C65 C42 121.6(4) . . ?
C69 C65 C42 120.9(4) . . ?
C69 C65 C54 117.5(4) . . ?
C0AA C68 H68 119.8 . . ?
C42 C68 C0AA 120.4(5) . . ?
C42 C68 H68 119.8 . . ?
C55 C69 H69 119.2 . . ?
C65 C69 C55 121.5(4) . . ?
C65 C69 H69 119.2 . . ?
C84 C73 H73 118.8 . . ?
C84 C73 C97 122.3(6) . . ?
C97 C73 H73 118.8 . . ?
C52 C75 C29 122.9(4) . 1_454 ?
C52 C75 C55 117.2(4) . . ?
C55 C75 C29 119.9(4) . 1_454 ?
C47 C77 H77 116.8 . . ?
C77 C77 C47 126.4(8) 2_664 . ?
C77 C77 H77 116.8 2_664 . ?
C80 C80 H80 118.2 2_465 . ?
C80 C80 C84 123.6(9) 2_465 . ?
C84 C80 H80 118.2 . . ?
C24 C81 C30 120.2(5) . . ?
C24 C81 H81 119.9 . . ?
C30 C81 H81 119.9 . . ?
C30 C84 C80 124.7(6) . . ?
C73 C84 C30 118.2(5) . . ?
C73 C84 C80 117.1(6) . . ?
C37 C87 C41 119.3(5) . . ?
C108 C87 C37 116.7(5) . . ?
C108 C87 C41 124.0(5) . . ?
C58 C91 C63 120.9(5) . . ?
C58 C91 H91 119.5 . . ?
C63 C91 H91 119.5 . . ?
C47 C92 H92 119.0 . . ?
C47 C92 C112 122.1(6) . . ?
C112 C92 H92 119.0 . . ?
C58 C95 H95 119.5 . . ?
C58 C95 C104 121.0(5) . . ?
C104 C95 H95 119.5 . . ?
C24 C97 H97 119.8 . . ?
C73 C97 C24 120.3(6) . . ?
C73 C97 H97 119.8 . . ?
C13 C98 H98 120.0 . . ?
C38 C98 C13 119.9(4) . . ?
C38 C98 H98 120.0 . . ?
C56 C103 H103 120.7 . . ?
C118 C103 C56 118.7(6) . . ?
C118 C103 H103 120.7 . . ?
C33 C104 C95 121.4(5) . . ?
C33 C104 H104 119.3 . . ?
C95 C104 H104 119.3 . . ?
C115 C106 C121 117.8(6) . . ?
C115 C106 C1 119.1(9) . . ?
C121 C106 C1 123.1(9) . . ?
C87 C108 H108 119.3 . . ?
C121 C108 C87 121.4(6) . . ?
C121 C108 H108 119.3 . . ?
N50 C111 C25 125.2(6) . . ?
N50 C111 H111 117.4 . . ?
C25 C111 H111 117.4 . . ?
C60 C112 H112 120.1 . . ?
C92 C112 C60 119.8(6) . . ?
C92 C112 H112 120.1 . . ?
C37 C115 H115 119.0 . . ?
C106 C115 C37 122.0(6) . . ?
C106 C115 H115 119.0 . . ?
N50 C118 C103 125.0(6) . . ?
N50 C118 H118 117.5 . . ?
C103 C118 H118 117.5 . . ?
C106 C121 H121 119.7 . . ?
C108 C121 C106 120.6(7) . . ?
C108 C121 H121 119.7 . . ?
C106 C1 C2AA 116.2(11) . . ?
C2 C1 C106 124.8(15) . . ?
C3 C1 C106 129.4(19) . . ?
C3 C1 C2 67.8(14) . . ?
C4 C1 C106 124.4(16) . . ?
C4 C1 C2AA 59.6(12) . . ?
C4 C2AA C1 53.6(12) . . ?
C1 C2 C3 54.9(14) . . ?
C1 C3 C2 57.3(14) . . ?
C1 C4 C2AA 66.8(15) . . ?

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 O7 C27 O12 -2.6(5) . . . . ?
Cd1 O7 C27 C60 177.3(3) . . . . ?
Cd1 O8 C19 O9 31.1(6) . . . . ?
Cd1 O8 C19 C24 -149.0(3) . . . . ?
Cd1 O9 C19 O8 14.8(10) 2 . . . ?
Cd1 O9 C19 C24 -165.1(5) 2 . . . ?
Cd1 O12 C27 O7 2.6(5) . . . . ?
Cd1 O12 C27 C60 -177.2(3) . . . . ?
Cd1 N1 C0AA C68 -175.0(5) . . . . ?
Cd1 N1 C6 C1AA 176.4(6) . . . . ?
Cd1 N3 C18 C40 174.5(3) . . . . ?
Cd1 N3 C38 C98 -174.4(4) . . . . ?
O7 C27 C60 C62 165.6(4) . . . . ?
O7 C27 C60 C112 -11.2(7) . . . . ?
O8 C19 C24 C81 -166.1(4) . . . . ?
O8 C19 C24 C97 14.8(6) . . . . ?
O9 C19 C24 C81 13.9(6) . . . . ?
O9 C19 C24 C97 -165.3(5) . . . . ?
O12 C27 C60 C62 -14.5(7) . . . . ?
O12 C27 C60 C112 168.7(4) . . . . ?
N1 C0AA C68 C42 -0.9(11) . . . . ?
N3 C18 C40 C13 1.1(7) . . . . ?
N3 C38 C98 C13 -1.2(8) . . . . ?
C1AA C42 C65 C54 -152.2(6) . . . . ?
C1AA C42 C65 C69 29.7(9) . . . . ?
C1AA C42 C68 C0AA -4.1(10) . . . . ?
C0AA N1 C6 C1AA -3.1(10) . . . . ?
C6 N1 C0AA C68 4.5(10) . . . . ?
C6 C1AA C42 C65 -175.5(6) . . . . ?
C6 C1AA C42 C68 5.4(10) . . . . ?
C13 C21 C61 C34 177.1(4) . . . . ?
C16 C21 C61 C34 0.4(7) . . . . ?
C18 N3 C38 C98 0.8(7) . . . . ?
C19 C24 C81 C30 -179.4(4) . . . . ?
C19 C24 C97 C73 177.9(5) . . . . ?
C21 C13 C40 C18 178.5(4) . . . . ?
C21 C13 C98 C38 -178.5(4) . . . . ?
C21 C16 C49 C28 -0.1(7) . . . . ?
C25 C56 C58 C91 -36.5(7) . . . . ?
C25 C56 C58 C95 139.2(5) . . . . ?
C25 C56 C103 C118 0.2(8) . . . . ?
C27 C60 C62 C43 -177.9(4) . . . . ?
C27 C60 C112 C92 180.0(5) . . . . ?
C28 C34 C61 C21 -0.6(7) . . . . ?
C28 C41 C87 C37 -45.2(7) . . . . ?
C28 C41 C87 C108 133.6(6) . . . . ?
C29 C33 C63 C91 -174.6(4) . . . . ?
C29 C33 C104 C95 177.3(4) . . . . ?
C29 C41 C87 C37 136.4(5) . . . . ?
C29 C41 C87 C108 -44.8(9) . . . . ?
C33 C29 C41 C28 -11.5(8) . . . . ?
C33 C29 C41 C87 166.8(5) . . . . ?
C33 C63 C91 C58 -2.8(8) . . . . ?
C34 C28 C41 C29 -49.3(7) . . . . ?
C34 C28 C41 C87 132.3(5) . . . . ?
C34 C28 C49 C16 0.0(7) . . . . ?
C37 C87 C108 C121 -2.1(10) . . . . ?
C38 N3 C18 C40 -0.7(7) . . . . ?
C40 C13 C21 C16 23.9(6) . . . . ?
C40 C13 C21 C61 -152.6(4) . . . . ?
C40 C13 C98 C38 1.4(7) . . . . ?
C41 C28 C34 C61 -174.9(4) . . . . ?
C41 C28 C49 C16 175.3(4) . . . . ?
C41 C29 C33 C63 -57.3(7) . . . . ?
C41 C29 C33 C104 125.8(5) . . . . ?
C41 C87 C108 C121 179.0(7) . . . . ?
C42 C1AA C6 N1 -2.0(12) . . . . ?
C42 C65 C69 C55 176.7(5) . . . . ?
C43 C47 C77 C77 178.5(6) . . . 2_664 ?
C43 C47 C92 C112 1.1(8) . . . . ?
C47 C43 C62 C60 -1.0(7) . . . . ?
C47 C92 C112 C60 -3.1(9) . . . . ?
C49 C16 C21 C13 -176.7(4) . . . . ?
C49 C16 C21 C61 -0.1(6) . . . . ?
C49 C28 C34 C61 0.4(7) . . . . ?
C49 C28 C41 C29 135.6(5) . . . . ?
C49 C28 C41 C87 -42.9(6) . . . . ?
C52 C54 C65 C42 -176.6(5) . . . . ?
C52 C54 C65 C69 1.6(8) . . . . ?
C54 C52 C75 C29 178.0(5) . . . 1_454 ?
C54 C52 C75 C55 -3.3(8) . . . . ?
C54 C65 C69 C55 -1.4(8) . . . . ?
C56 C25 C111 N50 -2.0(9) . . . . ?
C56 C58 C91 C63 176.2(4) . . . . ?
C56 C58 C95 C104 -173.5(5) . . . . ?
C56 C103 C118 N50 -0.8(9) . . . . ?
C58 C56 C103 C118 176.5(5) . . . . ?
C58 C95 C104 C33 -2.6(8) . . . . ?
C62 C43 C47 C77 179.7(4) . . . . ?
C62 C43 C47 C92 1.0(8) . . . . ?
C62 C60 C112 C92 3.0(8) . . . . ?
C63 C33 C104 C95 0.2(7) . . . . ?
C65 C42 C68 C0AA 176.8(6) . . . . ?
C68 C42 C65 C54 26.8(8) . . . . ?
C68 C42 C65 C69 -151.4(6) . . . . ?
C69 C55 C75 C29 -177.8(5) . . . 1_454 ?
C69 C55 C75 C52 3.4(9) . . . . ?
C75 C29 C33 C63 121.9(5) 1_656 . . . ?
C75 C29 C33 C104 -55.1(6) 1_656 . . . ?
C75 C29 C41 C28 169.5(5) 1_656 . . . ?
C75 C29 C41 C87 -12.2(8) 1_656 . . . ?
C75 C52 C54 C65 0.8(9) . . . . ?
C75 C55 C69 C65 -1.1(9) . . . . ?
C77 C47 C92 C112 -177.5(5) . . . . ?
C80 C80 C84 C30 3.8(11) 2_465 . . . ?
C80 C80 C84 C73 -177.8(8) 2_465 . . . ?
C81 C24 C97 C73 -1.2(9) . . . . ?
C81 C30 C84 C73 -0.4(8) . . . . ?
C81 C30 C84 C80 178.1(5) . . . . ?
C84 C30 C81 C24 1.1(8) . . . . ?
C84 C73 C97 C24 2.0(11) . . . . ?
C87 C37 C115 C106 0.9(10) . . . . ?
C87 C108 C121 C106 2.6(13) . . . . ?
C91 C58 C95 C104 2.2(7) . . . . ?
C92 C47 C77 C77 -2.9(10) . . . 2_664 ?
C95 C58 C91 C63 0.4(8) . . . . ?
C97 C24 C81 C30 -0.3(7) . . . . ?
C97 C73 C84 C30 -1.2(10) . . . . ?
C97 C73 C84 C80 -179.8(6) . . . . ?
C98 C13 C21 C16 -156.2(4) . . . . ?
C98 C13 C21 C61 27.3(7) . . . . ?
C98 C13 C40 C18 -1.4(7) . . . . ?
C103 C56 C58 C91 147.4(5) . . . . ?
C103 C56 C58 C95 -37.0(7) . . . . ?
C104 C33 C63 C91 2.5(7) . . . . ?
C106 C1 C2AA C4 116.2(19) . . . . ?
C106 C1 C2 C3 124(2) . . . . ?
C106 C1 C3 C2 -118(2) . . . . ?
C106 C1 C4 C2AA -102.6(18) . . . . ?
C111 N50 C118 C103 0.1(9) . . . . ?
C111 C25 C56 C58 -175.2(5) . . . . ?
C111 C25 C56 C103 1.1(7) . . . . ?
C112 C60 C62 C43 -1.0(7) . . . . ?
C115 C37 C87 C41 179.3(5) . . . . ?
C115 C37 C87 C108 0.4(9) . . . . ?
C115 C106 C121 C108 -1.2(13) . . . . ?
C115 C106 C1 C2AA 26.8(18) . . . . ?
C115 C106 C1 C2 -162.4(17) . . . . ?
C115 C106 C1 C3 -74(2) . . . . ?
C115 C106 C1 C4 97(2) . . . . ?
C118 N50 C111 C25 1.3(9) . . . . ?
C121 C106 C115 C37 -0.5(12) . . . . ?
C121 C106 C1 C2AA -155.9(13) . . . . ?
C121 C106 C1 C2 15(2) . . . . ?
C121 C106 C1 C3 104(3) . . . . ?
C121 C106 C1 C4 -86(2) . . . . ?
C1 C106 C115 C37 176.9(8) . . . . ?
C1 C106 C121 C108 -178.5(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 2347744'
loop_
_audit_author_name
_audit_author_address
cwm
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2024-04-12 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72.59 H45.89 Cd2 N4 O8'
_chemical_formula_sum            'C74 H48 Cd2 N4 O8'
_chemical_formula_weight         1345.96
_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                   13.7294(10)
_cell_length_b                   14.6759(12)
_cell_length_c                   22.8913(15)
_cell_angle_alpha                88.748(5)
_cell_angle_beta                 74.086(5)
_cell_angle_gamma                87.483(5)
_cell_volume                     4431.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3147
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.907
_cell_measurement_theta_min      2.783
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.1769
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38326
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         1.677
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8497
_reflns_number_total             20139
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (1, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (1, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         20139
_refine_ls_number_restraints     3484
_refine_ls_R_factor_all          0.1773
_refine_ls_R_factor_gt           0.0849
_refine_ls_restrained_S_all      0.911
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1281P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2200
_refine_ls_wR_factor_ref         0.2736
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1-C5AA
 1.43 with sigma of 0.02
3. Rigid bond restraints
 C97
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C19, C9AA, C0BA, C9BA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C3CA, C4CA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C6AA \\sim C13 \\sim C15 \\sim C35 \\sim C32 \\sim C37 \\sim C6 \\sim C17 \\sim
C31 \\sim C80 \\sim C3AA \\sim C21 \\sim C23 \\sim C65 \\sim C81 \\sim C86
\\sim C97 \\sim C27 \\sim C30 \\sim C33 \\sim C40 \\sim C43 \\sim C44 \\sim C45
\\sim C46 \\sim C51 \\sim C54 \\sim C56 \\sim C57 \\sim C58 \\sim C60B \\sim
C73B \\sim C34 \\sim C74B \\sim C47B \\sim C61B \\sim C64 \\sim C69B \\sim C82
\\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C2AA \\sim C0AA \\sim C8BA
\\sim C8AA \\sim C7AA \\sim C75 \\sim C3 \\sim C4AA \\sim C72 \\sim C2 \\sim C1
\\sim C5AA \\sim C1AA \\sim C48 \\sim C4 \\sim C26 \\sim C5 \\sim C12 \\sim C36
\\sim C59B \\sim C14 \\sim C5CA \\sim C18 \\sim C5BA \\sim C6BA \\sim C16 \\sim
C4BA \\sim C24 \\sim C62 \\sim C102 \\sim C22 \\sim C9BA \\sim C0BA \\sim C9AA
\\sim C19 \\sim C6CA \\sim C0CA \\sim C7BA \\sim C7CA \\sim C8CA \\sim C3CA
\\sim C4CA \\sim C2CA \\sim C1CA \\sim C1A \\sim C1B \\sim C61A \\sim C69A
\\sim C60A \\sim C47A \\sim C74A \\sim C73A \\sim C59A \\sim C1C: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C65) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C5CA) \\sim Ueq, Uanis(C14)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8AA) \\sim Ueq, Uanis(C7AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C4AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C73B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5BA) \\sim Ueq, Uanis(C6BA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C8BA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C19) \\sim Ueq, Uanis(C9AA) \\sim Ueq, Uanis(C9BA) \\sim Ueq, Uanis(C0BA)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0CA) \\sim Ueq, Uanis(C6CA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1CA) \\sim Ueq, Uanis(C2CA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C1B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C61A) \\sim Ueq, Uanis(C69A) \\sim Ueq, Uanis(C69B) \\sim Ueq,
Uanis(C61B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C60A) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C74A) \\sim Ueq,
Uanis(C60B) \\sim Ueq, Uanis(C47B) \\sim Ueq, Uanis(C74B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C73A) \\sim Ueq, Uanis(C73B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C59A) \\sim Ueq, Uanis(C59B) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C1C)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C61B)=Sof(H61B)=Sof(C69B)=Sof(H69B)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C12)=Sof(H12)=Sof(C59B)=Sof(H59B)=Sof(O14)=Sof(C14)=Sof(C5CA)=Sof(H5CA)=
 Sof(C5BA)=Sof(H5BA)=Sof(C6BA)=Sof(H6BA)=Sof(C9BA)=Sof(H9BA)=Sof(C0BA)=
 Sof(H0BA)=Sof(C9AA)=Sof(H9AA)=Sof(C19)=Sof(H19)=Sof(C6CA)=Sof(C0CA)=Sof(C3CA)=
 Sof(H3CA)=Sof(C4CA)=Sof(H4CA)=Sof(C2CA)=Sof(H2CA)=Sof(C1CA)=Sof(H1CA)=
 Sof(C60A)=Sof(H60A)=Sof(C47A)=Sof(H47A)=Sof(C74A)=Sof(C73A)=Sof(H73A)=1-FVAR(1)
 Sof(C17)=Sof(H17)=Sof(C80)=Sof(H80)=Sof(C65)=Sof(H65)=Sof(C81)=Sof(H81)=
 Sof(C86)=Sof(H86)=Sof(C97)=Sof(H97)=Sof(C60B)=Sof(H60B)=Sof(C73B)=Sof(H73B)=
 Sof(C74B)=Sof(H74B)=Sof(C47B)=Sof(H47B)=Sof(C8AA)=Sof(H8AA)=Sof(C7AA)=
 Sof(H7AA)=Sof(C3)=Sof(H3)=Sof(C4AA)=Sof(H4AA)=Sof(C72)=Sof(C2)=Sof(H2)=Sof(C1)=
 Sof(H1)=Sof(C5AA)=Sof(C1AA)=Sof(H1AA)=Sof(C48)=Sof(H48)=Sof(O15)=Sof(C7CA)=
 Sof(H7CA)=Sof(C8CA)=Sof(H8CA)=Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1B)=Sof(C61A)=
 Sof(H61A)=Sof(C69A)=Sof(H69A)=Sof(C59A)=Sof(H59A)=Sof(C1C)=Sof(H1C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C35(H35), C32(H32), C37(H37), C6(H6), C17(H17), C80(H80), C21(H21), C65(H65),
 C81(H81), C86(H86), C97(H97), C40(H40), C43(H43), C44(H44), C45(H45), C51(H51),
  C54(H54), C57(H57), C58(H58), C60B(H60B), C73B(H73B), C74B(H74B), C47B(H47B),
 C61B(H61B), C69B(H69B), C82(H82), C7(H7), C9(H9), C2AA(H2AA), C0AA(H0AA),
 C8AA(H8AA), C7AA(H7AA), C3(H3), C4AA(H4AA), C2(H2), C1(H1), C1AA(H1AA),
 C48(H48), C4(H4), C5(H5), C12(H12), C59B(H59B), C5BA(H5BA), C6BA(H6BA),
 C16(H16), C4BA(H4BA), C62(H62), C102(H102), C9BA(H9BA), C0BA(H0BA), C9AA(H9AA),
  C19(H19), C7CA(H7CA), C8CA(H8CA), C3CA(H3CA), C4CA(H4CA), C2CA(H2CA),
 C1CA(H1CA), C1A(H1A), C1B(H1B), C61A(H61A), C69A(H69A), C60A(H60A), C47A(H47A),
  C59A(H59A), C1C(H1C)
6.b Fitted hexagon refined as free rotating group:
 C15(C35,C32,N28,C37,C6), C60B(C73B,C34,C74B,C47B,N10), C8BA(C8AA,C7AA,C75,C3,
 C4AA), C72(C2,C1,C5AA,C1AA,C48), C4(C26,C5,C12,C36,C59B), C16(C4BA,C24,C62,
 C102,C22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.18432(5) 0.94428(4) 0.40154(2) 0.04285(19) Uani 1 1 d . . . . .
Cd2 Cd 0.29353(5) 2.04759(4) 0.05366(3) 0.0476(2) Uani 1 1 d . . . . .
C6AA C 0.1947(8) 0.9793(8) 0.5183(4) 0.067(2) Uani 1 1 d . U . . .
O5 O 0.1374(5) 1.0336(4) 0.5006(2) 0.0616(16) Uani 1 1 d . . . . .
N7 N 0.3146(6) 1.0464(5) 0.3610(3) 0.066(2) Uani 1 1 d . . . . .
O8 O 0.3402(6) 1.9796(5) -0.0439(3) 0.085(2) Uani 1 1 d . . . . .
N9 N 0.0840(5) 1.0503(4) 0.3661(3) 0.0523(18) Uani 1 1 d . . . . .
O11 O 0.2168(6) 0.8740(5) 0.2955(4) 0.094(2) Uani 1 1 d . . . . .
O12 O 0.2463(6) 2.1025(5) -0.0302(3) 0.080(2) Uani 1 1 d . . . . .
C13 C -0.0188(8) 1.1904(6) 0.3191(4) 0.0660(15) Uani 1 1 d . U . . .
C15 C 0.4998(5) 1.8044(3) 0.1311(3) 0.0663(17) Uani 1 1 d . U . . .
C35 C 0.4470(5) 1.8729(4) 0.1695(2) 0.0743(19) Uani 1 1 d G U . . .
H35 H 0.443550 1.870450 0.210649 0.089 Uiso 1 1 calc R . . . .
C32 C 0.3995(4) 1.9450(3) 0.1463(2) 0.0720(19) Uani 1 1 d G U . . .
H32 H 0.364242 1.990871 0.172004 0.086 Uiso 1 1 calc R . . . .
N28 N 0.4047(4) 1.9487(3) 0.0848(2) 0.0584(19) Uani 1 1 d G . . . .
C37 C 0.4575(5) 1.8802(4) 0.04648(19) 0.076(2) Uani 1 1 d G U . . .
H37 H 0.460976 1.882589 0.005330 0.091 Uiso 1 1 calc R . . . .
C6 C 0.5050(5) 1.8080(3) 0.0696(3) 0.0731(19) Uani 1 1 d G U . . .
H6 H 0.540284 1.762167 0.043974 0.088 Uiso 1 1 calc R . . . .
O16 O 0.2424(5) 0.9133(5) 0.4855(3) 0.0728(19) Uani 1 1 d . . . . .
C17 C 0.5827(11) 1.7358(10) 0.2091(7) 0.067(2) Uani 0.648(3) 1 d . U P A 1
H17 H 0.574048 1.791902 0.228320 0.080 Uiso 0.648(3) 1 calc R . P A 1
C31 C 0.6377(8) 1.5803(6) 0.2028(5) 0.0715(17) Uani 1 1 d . U . . .
C80 C 0.6299(11) 1.6651(9) 0.2295(7) 0.066(2) Uani 0.648(3) 1 d . U P A 1
H80 H 0.657646 1.673170 0.261718 0.079 Uiso 0.648(3) 1 calc R . P A 1
C3AA C 0.6908(8) 1.4972(6) 0.2230(5) 0.0735(17) Uani 1 1 d . U . . .
C21 C -0.0176(8) 1.1895(7) 0.3790(5) 0.0731(17) Uani 1 1 d . U . . .
H21 H -0.051195 1.235613 0.405014 0.088 Uiso 1 1 calc R . . . .
C23 C -0.1430(7) 1.5721(6) 0.2019(4) 0.0673(15) Uani 1 1 d . U . . .
O25 O 0.2611(6) 0.8065(5) 0.3698(4) 0.098(2) Uani 1 1 d . . . . .
C27 C -0.2112(7) 1.4971(6) 0.2260(4) 0.0662(14) Uani 1 1 d . U . . .
C30 C 0.2889(8) 2.0391(8) -0.0628(4) 0.0681(17) Uani 1 1 d . U . . .
C33 C 0.4390(8) 1.1930(7) 0.3140(4) 0.0757(18) Uani 1 1 d . U . . .
C40 C 0.0779(8) 1.0522(7) 0.3091(5) 0.0740(19) Uani 1 1 d . U . . .
H40 H 0.109707 1.004623 0.283817 0.089 Uiso 1 1 calc R . . . .
C43 C 0.2432(8) 2.7089(7) 0.2317(5) 0.087(2) Uani 1 1 d . U . . .
H43 H 0.221155 2.760374 0.213861 0.105 Uiso 1 1 calc R . . . .
C44 C 0.0276(8) 1.1200(7) 0.2849(5) 0.0732(17) Uani 1 1 d . U . . .
H44 H 0.025891 1.116869 0.244686 0.088 Uiso 1 1 calc R . . . .
C45 C 0.0357(8) 1.1172(7) 0.4002(5) 0.0726(19) Uani 1 1 d . U . . .
H45 H 0.036381 1.117284 0.440719 0.087 Uiso 1 1 calc R . . . .
C46 C 0.2467(8) 0.8062(7) 0.3180(5) 0.069(3) Uani 1 1 d . U . . .
C51 C 0.3489(8) 1.0599(7) 0.3031(5) 0.079(2) Uani 1 1 d . U . . .
H51 H 0.329755 1.020944 0.277103 0.095 Uiso 1 1 calc R . . . .
C54 C 0.3412(9) 1.1059(7) 0.3958(5) 0.088(2) Uani 1 1 d . U . . .
H54 H 0.318324 1.097813 0.437641 0.105 Uiso 1 1 calc R . . . .
C56 C 0.2641(9) 2.7179(7) 0.2849(5) 0.083(2) Uani 1 1 d . U . . .
C57 C 0.4125(8) 1.1290(7) 0.2781(5) 0.084(2) Uani 1 1 d . U . . .
H57 H 0.438255 1.132766 0.236099 0.100 Uiso 1 1 calc R . . . .
C58 C 0.4000(9) 1.1785(7) 0.3743(5) 0.089(2) Uani 1 1 d . U . . .
H58 H 0.413581 1.218724 0.401652 0.107 Uiso 1 1 calc R . . . .
C60B C 0.1631(7) 1.8735(5) 0.0533(3) 0.074(2) Uani 0.648(3) 1 d . U P A 1
H60B H 0.200260 1.874759 0.012740 0.089 Uiso 0.648(3) 1 calc R . P A 1
C73B C 0.1004(7) 1.8015(5) 0.0757(3) 0.0734(19) Uani 0.648(3) 1 d G U P A 1
H73B H 0.095645 1.754646 0.049983 0.088 Uiso 0.648(3) 1 calc R . P A 1
C34 C 0.0448(6) 1.7995(5) 0.1363(4) 0.0716(16) Uani 1 1 d G U . . .
C74B C 0.0519(7) 1.8696(6) 0.1747(3) 0.074(2) Uani 0.648(3) 1 d G U P A 1
H74B H 0.014678 1.868256 0.215327 0.089 Uiso 0.648(3) 1 calc R . P A 1
C47B C 0.1146(7) 1.9415(5) 0.1524(3) 0.075(2) Uani 0.648(3) 1 d G U P A 1
H47B H 0.119292 1.988370 0.178085 0.090 Uiso 0.648(3) 1 calc R . P A 1
N10 N 0.1701(5) 1.9435(4) 0.0917(3) 0.079(3) Uani 1 1 d G . . . .
C64 C 0.2841(9) 2.5491(8) 0.2279(5) 0.0879(17) Uani 1 1 d . U . . .
C82 C 0.2527(9) 2.6262(7) 0.2019(5) 0.0905(19) Uani 1 1 d . U . . .
H82 H 0.237976 2.623110 0.164669 0.109 Uiso 1 1 calc R . . . .
O6 O 0.3611(7) 2.1744(5) 0.0790(4) 0.108(3) Uani 1 1 d . . . . .
C7 C 0.2739(8) 1.9330(7) -0.3377(4) 0.0719(17) Uani 1 1 d . U . . .
H7 H 0.306881 1.885938 -0.321887 0.086 Uiso 1 1 calc R . . . .
C8 C 0.2106(7) 1.9905(7) -0.4191(4) 0.0624(18) Uani 1 1 d . U . . .
C9 C 0.2606(8) 1.9240(7) -0.3945(4) 0.0716(19) Uani 1 1 d . U . . .
H9 H 0.286104 1.871683 -0.416660 0.086 Uiso 1 1 calc R . . . .
C10 C 0.2855(10) 2.1996(8) 0.1187(5) 0.084(2) Uani 1 1 d . U . . .
C11 C 0.2403(8) 2.0086(7) -0.3040(4) 0.0698(16) Uani 1 1 d . U . . .
C2AA C 0.1903(8) 2.0750(7) -0.3298(4) 0.0774(17) Uani 1 1 d . U . . .
H2AA H 0.165747 2.128110 -0.308404 0.093 Uiso 1 1 calc R . . . .
C0AA C 0.1759(8) 2.0646(7) -0.3861(4) 0.0712(19) Uani 1 1 d . U . . .
H0AA H 0.141001 2.110514 -0.401715 0.085 Uiso 1 1 calc R . . . .
C8BA C 0.2960(7) 2.2857(5) 0.1506(4) 0.090(2) Uani 1 1 d . U . . .
C8AA C 0.3477(8) 2.3569(6) 0.1165(3) 0.092(2) Uani 0.648(3) 1 d G U P A 1
H8AA H 0.384368 2.347511 0.076254 0.111 Uiso 0.648(3) 1 calc R . P A 1
C7AA C 0.3447(8) 2.4421(5) 0.1424(4) 0.092(2) Uani 0.648(3) 1 d G U P A 1
H7AA H 0.379296 2.489697 0.119573 0.111 Uiso 0.648(3) 1 calc R . P A 1
C75 C 0.2899(7) 2.4561(5) 0.2025(4) 0.0890(17) Uani 1 1 d G U . A .
C3 C 0.2382(8) 2.3849(6) 0.2367(3) 0.093(2) Uani 0.648(3) 1 d G U P A 1
H3 H 0.201565 2.394240 0.276896 0.112 Uiso 0.648(3) 1 calc R . P A 1
C4AA C 0.2412(8) 2.2997(5) 0.2107(4) 0.094(2) Uani 0.648(3) 1 d G U P A 1
H4AA H 0.206636 2.252053 0.233578 0.112 Uiso 0.648(3) 1 calc R . P A 1
C72 C -0.1665(8) 1.4206(7) 0.2540(4) 0.0653(17) Uani 0.648(3) 1 d . U P A 1
C2 C -0.0811(8) 1.3770(7) 0.2164(3) 0.0668(16) Uani 0.648(3) 1 d G U P A 1
H2 H -0.054228 1.398139 0.176878 0.080 Uiso 0.648(3) 1 calc R . P A 1
C1 C -0.0358(7) 1.3017(7) 0.2378(4) 0.0674(17) Uani 0.648(3) 1 d DG U P A 1
H1 H 0.021417 1.272470 0.212644 0.081 Uiso 0.648(3) 1 calc R . P A 1
C5AA C -0.0759(9) 1.2700(7) 0.2968(5) 0.0653(17) Uani 0.648(3) 1 d DG U P A 1
C1AA C -0.1613(8) 1.3137(7) 0.3344(4) 0.0666(17) Uani 0.648(3) 1 d G U P A 1
H1AA H -0.188168 1.292534 0.373946 0.080 Uiso 0.648(3) 1 calc R . P A 1
C48 C -0.2066(7) 1.3890(7) 0.3130(4) 0.0661(18) Uani 0.648(3) 1 d G U P A 1
H48 H -0.263815 1.418202 0.338182 0.079 Uiso 0.648(3) 1 calc R . P A 1
C4 C 0.2612(12) 2.1018(5) -0.2195(4) 0.073(2) Uani 0.352(3) 1 d . U P A 2
H4 H 0.259099 2.153772 -0.243153 0.088 Uiso 0.352(3) 1 calc R . P A 2
C26 C 0.2525(7) 2.0163(7) -0.2421(3) 0.0704(16) Uani 1 1 d G U . . .
C5 C 0.2556(12) 1.9387(5) -0.2067(5) 0.072(2) Uani 0.352(3) 1 d G U P A 2
H5 H 0.249778 1.881500 -0.221807 0.086 Uiso 0.352(3) 1 calc R . P A 2
C12 C 0.2674(12) 1.9465(6) -0.1486(4) 0.072(2) Uani 0.352(3) 1 d G U P A 2
H12 H 0.269434 1.894590 -0.124898 0.086 Uiso 0.352(3) 1 calc R . P A 2
C36 C 0.2760(7) 2.0320(7) -0.1260(3) 0.0707(17) Uani 1 1 d G U . . .
C59B C 0.2729(12) 2.1097(5) -0.1614(5) 0.072(2) Uani 0.352(3) 1 d G U P A 2
H59B H 0.278755 2.166862 -0.146243 0.087 Uiso 0.352(3) 1 calc R . P A 2
O15 O 0.2000(12) 2.1660(10) 0.1214(8) 0.118(5) Uani 0.648(3) 1 d . . P A 1
C14 C -0.073(2) 1.562(2) 0.1438(13) 0.0714(19) Uani 0.352(3) 1 d . U P A 2
C5CA C -0.007(3) 1.648(2) 0.1209(14) 0.072(2) Uani 0.352(3) 1 d . U P A 2
H5CA H 0.038(19) 1.602(18) 0.104(11) 0.087 Uiso 0.352(3) 1 d R . P A 2
C18 C -0.0170(8) 1.7195(7) 0.1586(5) 0.0697(15) Uani 1 1 d . U . . .
C5BA C -0.154(2) 1.6491(19) 0.2267(13) 0.0712(19) Uani 0.352(3) 1 d . U P A 2
H5BA H -0.205791 1.657845 0.262181 0.085 Uiso 0.352(3) 1 calc R . P A 2
C6BA C -0.092(2) 1.722(2) 0.2038(13) 0.0720(19) Uani 0.352(3) 1 d . U P A 2
H6BA H -0.108660 1.777441 0.223979 0.086 Uiso 0.352(3) 1 calc R . P A 2
C16 C 0.5524(6) 1.4238(4) 0.3036(3) 0.091(2) Uani 1 1 d . U . . .
H16 H 0.545303 1.475807 0.327130 0.110 Uiso 1 1 calc R . . . .
C4BA C 0.4912(5) 1.3504(5) 0.3245(3) 0.093(2) Uani 1 1 d G U . . .
H4BA H 0.443110 1.353327 0.362059 0.111 Uiso 1 1 calc R . . . .
C24 C 0.5019(5) 1.2727(4) 0.2893(3) 0.0756(18) Uani 1 1 d G U . . .
C62 C 0.5738(6) 1.2684(4) 0.2332(3) 0.0895(19) Uani 1 1 d G U . . .
H62 H 0.580955 1.216412 0.209618 0.107 Uiso 1 1 calc R . . . .
C102 C 0.6350(5) 1.3418(5) 0.2122(3) 0.0894(19) Uani 1 1 d G U . . .
H102 H 0.683149 1.338890 0.174688 0.107 Uiso 1 1 calc R . . . .
C22 C 0.6244(5) 1.4195(4) 0.2474(3) 0.0739(18) Uani 1 1 d G U . . .
C6CA C -0.156(2) 1.412(2) 0.2401(14) 0.0667(17) Uani 0.352(3) 1 d . U P A 2
C0CA C -0.062(3) 1.260(2) 0.2896(14) 0.0674(18) Uani 0.352(3) 1 d . U P A 2
C7BA C 0.5456(8) 1.7235(6) 0.1570(4) 0.0678(17) Uani 1 1 d . U . . .
C7CA C 0.5437(11) 1.6419(9) 0.1367(7) 0.066(2) Uani 0.648(3) 1 d . U P A 1
H7CA H 0.510295 1.631969 0.107268 0.080 Uiso 0.648(3) 1 calc R . P A 1
C8CA C 0.5916(11) 1.5694(9) 0.1592(7) 0.066(2) Uani 0.648(3) 1 d . U P A 1
H8CA H 0.591517 1.511515 0.143454 0.079 Uiso 0.648(3) 1 calc R . P A 1
C61A C 0.2945(16) 2.6395(16) 0.3136(10) 0.085(2) Uani 0.648(3) 1 d . U P A 1
H61A H 0.310468 2.644558 0.350349 0.102 Uiso 0.648(3) 1 calc R . P A 1
C69A C 0.3003(15) 2.5529(14) 0.2858(8) 0.086(2) Uani 0.648(3) 1 d . U P A 1
H69A H 0.314540 2.500000 0.305533 0.104 Uiso 0.648(3) 1 calc R . P A 1


_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 O5 2.555(6) . ?
Cd1 N7 2.361(6) . ?
Cd1 N9 2.312(6) . ?
Cd1 O11 2.574(7) . ?
Cd1 O16 2.305(6) . ?
Cd1 O25 2.277(7) . ?
Cd2 O8 2.378(6) . ?
Cd2 O12 2.308(6) . ?
Cd2 N28 2.304(4) . ?
Cd2 C30 2.690(10) . ?
Cd2 N10 2.307(5) . ?
Cd2 O6 2.271(6) . ?
Cd2 C10 2.690(10) . ?
Cd2 O15 2.429(14) . ?
C6AA O5 1.235(12) . ?
C6AA O16 1.280(12) . ?
C6AA C8 1.520(11) 1_546 ?
N7 C51 1.292(11) . ?
N7 C54 1.322(11) . ?
O8 C30 1.241(11) . ?
N9 C40 1.331(11) . ?
N9 C45 1.306(11) . ?
O11 C46 1.216(12) . ?
O12 C30 1.227(12) . ?
C13 C21 1.375(12) . ?
C13 C44 1.337(13) . ?
C13 C5AA 1.533(11) . ?
C13 C0CA 1.40(3) . ?
C15 C35 1.3900 . ?
C15 C6 1.3900 . ?
C15 C7BA 1.504(9) . ?
C35 C32 1.3900 . ?
C32 N28 1.3900 . ?
N28 C37 1.3900 . ?
C37 C6 1.3900 . ?
C17 C80 1.342(18) . ?
C17 C7BA 1.436(16) . ?
C31 C80 1.386(16) . ?
C31 C3AA 1.520(13) . ?
C31 C8CA 1.336(15) . ?
C3AA C27 1.366(13) 1_655 ?
C3AA C22 1.493(10) . ?
C21 C45 1.416(12) . ?
C23 C27 1.474(11) . ?
C23 C14 1.42(3) . ?
C23 C5BA 1.26(3) . ?
O25 C46 1.255(12) . ?
C27 C72 1.473(11) . ?
C27 C6CA 1.50(3) . ?
C30 C36 1.510(11) . ?
C33 C57 1.384(13) . ?
C33 C58 1.353(13) . ?
C33 C24 1.492(9) . ?
C40 C44 1.378(12) . ?
C43 C56 1.336(14) . ?
C43 C82 1.388(13) . ?
C46 C56 1.491(13) 1_535 ?
C51 C57 1.378(12) . ?
C54 C58 1.365(12) . ?
C56 C61A 1.42(3) . ?
C60B C73B 1.3900 . ?
C60B N10 1.3900 . ?
C73B C34 1.3900 . ?
C34 C74B 1.3900 . ?
C34 C18 1.478(10) . ?
C74B C47B 1.3900 . ?
C47B N10 1.3900 . ?
C64 C82 1.375(15) . ?
C64 C75 1.486(11) . ?
C64 C69A 1.41(2) . ?
O6 C10 1.227(12) . ?
C7 C9 1.371(11) . ?
C7 C11 1.354(13) . ?
C8 C9 1.369(13) . ?
C8 C0AA 1.332(12) . ?
C10 C8BA 1.505(11) . ?
C10 O15 1.278(17) . ?
C11 C2AA 1.382(13) . ?
C11 C26 1.480(11) . ?
C2AA C0AA 1.368(11) . ?
C8BA C8AA 1.3900 . ?
C8BA C4AA 1.3900 . ?
C8AA C7AA 1.3900 . ?
C7AA C75 1.3900 . ?
C75 C3 1.3900 . ?
C3 C4AA 1.3900 . ?
C72 C2 1.3900 . ?
C72 C48 1.3900 . ?
C2 C1 1.3900 . ?
C1 C5AA 1.3900 . ?
C5AA C1AA 1.3900 . ?
C1AA C48 1.3900 . ?
C4 C26 1.3900 . ?
C4 C59B 1.3900 . ?
C26 C5 1.3900 . ?
C5 C12 1.3900 . ?
C12 C36 1.3900 . ?
C36 C59B 1.3900 . ?
C14 C5CA 1.57(4) . ?
C5CA C18 1.36(3) . ?
C18 C6BA 1.24(3) . ?
C5BA C6BA 1.40(3) . ?
C16 C4BA 1.3900 . ?
C16 C22 1.3900 . ?
C4BA C24 1.3900 . ?
C24 C62 1.3900 . ?
C62 C102 1.3900 . ?
C102 C22 1.3900 . ?
C7BA C7CA 1.297(16) . ?
C7CA C8CA 1.389(18) . ?
C61A C69A 1.42(3) . ?

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
O5 Cd1 O11 171.2(2) . . ?
N7 Cd1 O5 89.1(2) . . ?
N7 Cd1 O11 89.1(2) . . ?
N9 Cd1 O5 87.0(2) . . ?
N9 Cd1 N7 84.2(3) . . ?
N9 Cd1 O11 84.3(2) . . ?
O16 Cd1 O5 53.6(2) . . ?
O16 Cd1 N7 92.2(2) . . ?
O16 Cd1 N9 140.5(2) . . ?
O16 Cd1 O11 135.1(3) . . ?
O25 Cd1 O5 136.2(3) . . ?
O25 Cd1 N7 102.5(3) . . ?
O25 Cd1 N9 135.6(3) . . ?
O25 Cd1 O11 52.5(3) . . ?
O25 Cd1 O16 83.6(3) . . ?
O8 Cd2 C30 27.5(3) . . ?
O8 Cd2 C10 147.1(3) . . ?
O8 Cd2 O15 149.4(5) . . ?
O12 Cd2 O8 54.5(2) . . ?
O12 Cd2 C30 27.1(3) . . ?
O12 Cd2 N10 100.9(3) . . ?
O12 Cd2 C10 102.4(3) . . ?
O12 Cd2 O15 95.0(5) . . ?
N28 Cd2 O8 90.3(2) . . ?
N28 Cd2 O12 143.8(2) . . ?
N28 Cd2 C30 117.6(3) . . ?
N28 Cd2 N10 87.4(2) . . ?
N28 Cd2 C10 104.9(3) . . ?
N28 Cd2 O15 120.1(5) . . ?
C30 Cd2 C10 126.7(4) . . ?
N10 Cd2 O8 92.4(3) . . ?
N10 Cd2 C30 96.5(3) . . ?
N10 Cd2 C10 116.9(3) . . ?
N10 Cd2 O15 92.2(4) . . ?
O6 Cd2 O8 125.3(3) . . ?
O6 Cd2 O12 99.8(3) . . ?
O6 Cd2 N28 94.1(3) . . ?
O6 Cd2 C30 115.7(3) . . ?
O6 Cd2 N10 142.3(3) . . ?
O6 Cd2 C10 27.0(3) . . ?
O6 Cd2 O15 54.7(4) . . ?
O15 Cd2 C30 122.0(5) . . ?
O15 Cd2 C10 28.3(4) . . ?
O5 C6AA O16 122.2(8) . . ?
O5 C6AA C8 119.7(10) . 1_546 ?
O16 C6AA C8 118.1(10) . 1_546 ?
C6AA O5 Cd1 86.9(6) . . ?
C51 N7 Cd1 121.6(6) . . ?
C51 N7 C54 115.7(8) . . ?
C54 N7 Cd1 121.3(6) . . ?
C30 O8 Cd2 90.4(6) . . ?
C40 N9 Cd1 123.0(6) . . ?
C45 N9 Cd1 121.2(5) . . ?
C45 N9 C40 115.5(8) . . ?
C46 O11 Cd1 85.5(7) . . ?
C30 O12 Cd2 94.1(6) . . ?
C21 C13 C5AA 117.9(9) . . ?
C21 C13 C0CA 126.2(17) . . ?
C44 C13 C21 117.3(9) . . ?
C44 C13 C5AA 124.8(9) . . ?
C44 C13 C0CA 116.5(16) . . ?
C35 C15 C6 120.0 . . ?
C35 C15 C7BA 119.8(6) . . ?
C6 C15 C7BA 120.0(6) . . ?
C15 C35 C32 120.0 . . ?
C35 C32 N28 120.0 . . ?
C32 N28 Cd2 118.0(3) . . ?
C37 N28 Cd2 120.2(3) . . ?
C37 N28 C32 120.0 . . ?
N28 C37 C6 120.0 . . ?
C37 C6 C15 120.0 . . ?
C6AA O16 Cd1 97.4(6) . . ?
C80 C17 C7BA 119.0(14) . . ?
C80 C31 C3AA 123.5(10) . . ?
C8CA C31 C80 118.4(11) . . ?
C8CA C31 C3AA 118.0(10) . . ?
C17 C80 C31 120.4(13) . . ?
C27 C3AA C31 122.8(8) 1_655 . ?
C27 C3AA C22 121.5(8) 1_655 . ?
C22 C3AA C31 115.2(8) . . ?
C13 C21 C45 118.7(10) . . ?
C14 C23 C27 118.6(14) . . ?
C5BA C23 C27 122.6(16) . . ?
C5BA C23 C14 118.1(19) . . ?
C46 O25 Cd1 98.7(7) . . ?
C3AA C27 C23 123.1(8) 1_455 . ?
C3AA C27 C72 121.5(9) 1_455 . ?
C3AA C27 C6CA 122.3(15) 1_455 . ?
C23 C27 C72 115.4(9) . . ?
C23 C27 C6CA 113.1(15) . . ?
O8 C30 Cd2 62.1(5) . . ?
O8 C30 C36 119.7(10) . . ?
O12 C30 Cd2 58.8(5) . . ?
O12 C30 O8 120.9(9) . . ?
O12 C30 C36 119.5(9) . . ?
C36 C30 Cd2 174.6(7) . . ?
C57 C33 C24 123.9(9) . . ?
C58 C33 C57 113.8(9) . . ?
C58 C33 C24 122.3(9) . . ?
N9 C40 C44 124.3(10) . . ?
C56 C43 C82 123.2(12) . . ?
C13 C44 C40 120.3(10) . . ?
N9 C45 C21 123.7(9) . . ?
O11 C46 O25 122.2(10) . . ?
O11 C46 C56 120.3(10) . 1_535 ?
O25 C46 C56 117.5(10) . 1_535 ?
N7 C51 C57 123.3(9) . . ?
N7 C54 C58 124.3(10) . . ?
C43 C56 C46 122.0(11) . 1_575 ?
C43 C56 C61A 119.0(13) . . ?
C61A C56 C46 118.7(13) . 1_575 ?
C51 C57 C33 121.5(10) . . ?
C33 C58 C54 121.2(10) . . ?
C73B C60B N10 120.0 . . ?
C60B C73B C34 120.0 . . ?
C73B C34 C18 118.0(7) . . ?
C74B C34 C73B 120.0 . . ?
C74B C34 C18 122.0(7) . . ?
C47B C74B C34 120.0 . . ?
N10 C47B C74B 120.0 . . ?
C60B N10 Cd2 116.8(4) . . ?
C47B N10 Cd2 122.6(4) . . ?
C47B N10 C60B 120.0 . . ?
C82 C64 C75 124.1(10) . . ?
C82 C64 C69A 120.3(13) . . ?
C69A C64 C75 115.2(12) . . ?
C64 C82 C43 119.2(11) . . ?
C10 O6 Cd2 95.9(7) . . ?
C11 C7 C9 121.8(10) . . ?
C9 C8 C6AA 120.9(9) . 1_564 ?
C0AA C8 C6AA 121.5(9) . 1_564 ?
C0AA C8 C9 117.6(8) . . ?
C8 C9 C7 121.2(10) . . ?
O6 C10 Cd2 57.1(5) . . ?
O6 C10 C8BA 115.1(10) . . ?
O6 C10 O15 119.7(11) . . ?
C8BA C10 Cd2 172.2(9) . . ?
O15 C10 Cd2 64.4(8) . . ?
O15 C10 C8BA 123.3(12) . . ?
C7 C11 C2AA 116.0(9) . . ?
C7 C11 C26 121.3(9) . . ?
C2AA C11 C26 122.6(9) . . ?
C0AA C2AA C11 121.7(10) . . ?
C8 C0AA C2AA 121.7(10) . . ?
C8AA C8BA C10 118.7(8) . . ?
C8AA C8BA C4AA 120.0 . . ?
C4AA C8BA C10 120.4(8) . . ?
C8BA C8AA C7AA 120.0 . . ?
C75 C7AA C8AA 120.0 . . ?
C7AA C75 C64 118.6(8) . . ?
C3 C75 C64 121.3(8) . . ?
C3 C75 C7AA 120.0 . . ?
C75 C3 C4AA 120.0 . . ?
C3 C4AA C8BA 120.0 . . ?
C2 C72 C27 115.6(7) . . ?
C2 C72 C48 120.0 . . ?
C48 C72 C27 124.3(7) . . ?
C1 C2 C72 120.0 . . ?
C5AA C1 C2 120.0 . . ?
C1 C5AA C13 117.5(7) . . ?
C1 C5AA C1AA 120.0 . . ?
C1AA C5AA C13 122.4(7) . . ?
C48 C1AA C5AA 120.0 . . ?
C1AA C48 C72 120.0 . . ?
C26 C4 C59B 120.0 . . ?
C4 C26 C11 119.6(7) . . ?
C4 C26 C5 120.0 . . ?
C5 C26 C11 120.4(7) . . ?
C26 C5 C12 120.0 . . ?
C36 C12 C5 120.0 . . ?
C12 C36 C30 119.2(8) . . ?
C12 C36 C59B 120.0 . . ?
C59B C36 C30 120.8(8) . . ?
C36 C59B C4 120.0 . . ?
C10 O15 Cd2 87.3(9) . . ?
C23 C14 C5CA 115(2) . . ?
C18 C5CA C14 119(2) . . ?
C5CA C18 C34 118.1(15) . . ?
C6BA C18 C34 122.8(16) . . ?
C6BA C18 C5CA 117(2) . . ?
C23 C5BA C6BA 124(3) . . ?
C18 C6BA C5BA 125(3) . . ?
C4BA C16 C22 120.0 . . ?
C16 C4BA C24 120.0 . . ?
C4BA C24 C33 119.1(6) . . ?
C62 C24 C33 120.8(6) . . ?
C62 C24 C4BA 120.0 . . ?
C24 C62 C102 120.0 . . ?
C62 C102 C22 120.0 . . ?
C16 C22 C3AA 121.7(6) . . ?
C102 C22 C3AA 118.3(6) . . ?
C102 C22 C16 120.0 . . ?
C17 C7BA C15 119.0(9) . . ?
C7CA C7BA C15 121.2(10) . . ?
C7CA C7BA C17 119.5(11) . . ?
C7BA C7CA C8CA 119.7(13) . . ?
C31 C8CA C7CA 122.0(13) . . ?
C56 C61A C69A 119(2) . . ?
C64 C69A C61A 118.6(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
