# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2344301'
loop_
_audit_author_name
_audit_author_address
'Xiao-Ting Liu'
;Zhengzhou University
China
;
_audit_update_record             
;
2024-03-29 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;
_audit_creation_date             2024-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C128 H64 Cd6 N8 O32, 2(C1.5 H3.5 N0.5 O0.5), 4(C2 H8 N)'
_chemical_formula_sum            'C139 H103 Cd6 N13 O33'
_chemical_formula_weight         3157.74
_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 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   12.2239(8)
_cell_length_b                   12.3893(7)
_cell_length_c                   30.5039(16)
_cell_angle_alpha                80.911(3)
_cell_angle_beta                 84.233(3)
_cell_angle_gamma                61.359(3)
_cell_volume                     4001.9(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.442
_cell_measurement_theta_min      4.098
_shelx_estimated_absorpt_T_max   0.494
_shelx_estimated_absorpt_T_min   0.427
_exptl_absorpt_coefficient_mu    6.843
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1464 before and 0.0947 after correction. The Ratio of minimum to maximum transmission is 0.5845. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            48131
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.685
_diffrn_reflns_theta_min         4.098
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11393
_reflns_number_total             15521
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         9.027
_refine_diff_density_min         -3.159
_refine_diff_density_rms         0.280
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.442
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         15521
_refine_ls_number_restraints     2669
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.1316
_refine_ls_restrained_S_all      1.340
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3561
_refine_ls_wR_factor_ref         0.3808
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N6-C68 = N6-C69
 1.45 with sigma of 0.01
 N7-C70 = N7-C71 = N7-C71A
 1.45 with sigma of 0.01
 O17-C67
 1.25 with sigma of 0.01
 N5-C65 = N5-C66 = N5-C67
 1.45 with sigma of 0.01
 C71A-C71 \\sim C71-C70
 with sigma of 0.02
 C67-O17 \\sim C66-O17A
 with sigma of 0.02
 C66-O17 \\sim C67-O17A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C69) = Uanis(C68)
4. Others
 Sof(H7BC)=Sof(H7BD)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=1-FVAR(1)
 Sof(H7AA)=Sof(H7AB)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(1)
 Fixed Sof: C65(0.5) H65A(0.5) H65B(0.5) H65C(0.5) C66(0.5) H66A(0.25)
 H66B(0.25) H66C(0.25) H66(0.25) C67(0.5) H67A(0.25) H67B(0.25) H67C(0.25)
 H67(0.25) N5(0.5) O17(0.25) O17A(0.25)
5.a Riding coordinates:
 C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C67(H67), C71(H71A,H71B,H71C),
 C71A(H71D,H71E,H71F)
5.b Secondary CH2 refined with riding coordinates:
 N7(H7AA,H7AB), N7(H7BC,H7BD), N6(H6A,H6B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C19(H19), C20(H20), C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C31(H31),
  C35(H35), C36(H36), C38(H38), C39(H39), C43(H43), C44(H44), C46(H46),
 C47(H47), C51(H51), C52(H52), C54(H54), C55(H55), C59(H59), C60(H60), C62(H62),
  C63(H63), C66(H66)
5.d Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C70(H70A,H70B,H70C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C)
;
_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
C1 C 0.4315(12) 0.3600(10) 0.2184(4) 0.0468(17) Uani 1 1 d . U . . .
C2 C 0.5163(12) 0.3780(10) 0.1823(3) 0.0440(16) Uani 1 1 d . U . . .
C3 C 0.5683(12) 0.2968(10) 0.1495(3) 0.0453(16) Uani 1 1 d . U . . .
H3 H 0.555678 0.226261 0.151560 0.054 Uiso 1 1 calc R . . . .
C4 C 0.6371(12) 0.3205(10) 0.1148(3) 0.0457(16) Uani 1 1 d . U . . .
H4 H 0.670606 0.267008 0.092331 0.055 Uiso 1 1 calc R . . . .
C5 C 0.6582(12) 0.4201(10) 0.1120(3) 0.0449(15) Uani 1 1 d . U . . .
C6 C 0.6133(12) 0.4982(10) 0.1451(3) 0.0455(15) Uani 1 1 d . U . . .
H6 H 0.631770 0.564870 0.143893 0.055 Uiso 1 1 calc R . . . .
C7 C 0.5402(12) 0.4762(10) 0.1803(3) 0.0441(16) Uani 1 1 d . U . . .
H7 H 0.507225 0.529524 0.202794 0.053 Uiso 1 1 calc R . . . .
C8 C 0.7189(13) 0.4563(10) 0.0701(4) 0.0471(15) Uani 1 1 d . U . . .
C9 C 0.7844(12) 0.5236(10) 0.0688(4) 0.0462(15) Uani 1 1 d . U . . .
C10 C 0.8513(12) 0.5272(10) 0.1061(3) 0.0461(15) Uani 1 1 d . U . . .
C11 C 0.9178(13) 0.4175(11) 0.1351(4) 0.0492(16) Uani 1 1 d . U . . .
H11 H 0.915730 0.344079 0.130980 0.059 Uiso 1 1 calc R . . . .
C12 C 0.9838(13) 0.4143(11) 0.1683(4) 0.0530(17) Uani 1 1 d . U . . .
H12 H 1.030231 0.339020 0.186834 0.064 Uiso 1 1 calc R . . . .
C13 C 0.9833(14) 0.5252(12) 0.1754(4) 0.0532(17) Uani 1 1 d . U . . .
C14 C 0.9202(13) 0.6320(11) 0.1474(4) 0.0499(16) Uani 1 1 d . U . . .
H14 H 0.923327 0.704785 0.151708 0.060 Uiso 1 1 calc R . . . .
C15 C 0.8509(13) 0.6369(11) 0.1122(4) 0.0500(16) Uani 1 1 d . U . . .
H15 H 0.805460 0.711873 0.093375 0.060 Uiso 1 1 calc R . . . .
C16 C 1.0569(14) 0.5210(12) 0.2118(4) 0.0543(17) Uani 1 1 d . U . . .
C17 C 0.7434(13) 0.9251(10) -0.1592(4) 0.0500(18) Uani 1 1 d . U . . .
C18 C 0.7473(13) 0.8307(10) -0.1200(4) 0.0481(17) Uani 1 1 d . U . . .
C19 C 0.6635(13) 0.7843(10) -0.1171(4) 0.0500(17) Uani 1 1 d . U . . .
H19 H 0.602800 0.810850 -0.139093 0.060 Uiso 1 1 calc R . . . .
C20 C 0.6714(13) 0.6972(11) -0.0809(4) 0.0504(16) Uani 1 1 d . U . . .
H20 H 0.617196 0.661584 -0.079324 0.060 Uiso 1 1 calc R . . . .
C21 C 0.7548(13) 0.6595(10) -0.0467(4) 0.0475(15) Uani 1 1 d . U . . .
C22 C 0.8343(13) 0.7118(11) -0.0501(4) 0.0503(18) Uani 1 1 d . U . . .
H22 H 0.890420 0.690210 -0.026940 0.060 Uiso 1 1 calc R . . . .
C23 C 0.8331(13) 0.7945(11) -0.0863(4) 0.0527(18) Uani 1 1 d . U . . .
H23 H 0.890172 0.826903 -0.088555 0.063 Uiso 1 1 calc R . . . .
C24 C 0.7563(13) 0.5730(11) -0.0077(4) 0.0481(15) Uani 1 1 d . U . . .
C25 C 0.7241(12) 0.4757(10) -0.0056(3) 0.0452(15) Uani 1 1 d . U . . .
C26 C 0.7195(12) 0.4230(10) -0.0450(4) 0.0462(15) Uani 1 1 d . U . . .
C27 C 0.6329(12) 0.3779(10) -0.0455(4) 0.0462(16) Uani 1 1 d . U . . .
H27 H 0.576410 0.385425 -0.020972 0.055 Uiso 1 1 calc R . . . .
C28 C 0.6289(13) 0.3230(10) -0.0812(4) 0.0476(16) Uani 1 1 d . U . . .
H28 H 0.569815 0.293826 -0.081064 0.057 Uiso 1 1 calc R . . . .
C29 C 0.7127(13) 0.3108(10) -0.1175(4) 0.0472(17) Uani 1 1 d . U . . .
C30 C 0.8003(13) 0.3533(10) -0.1172(4) 0.0480(17) Uani 1 1 d . U . . .
H30 H 0.858143 0.343568 -0.141488 0.058 Uiso 1 1 calc R . . . .
C31 C 0.8030(13) 0.4091(10) -0.0819(4) 0.0475(16) Uani 1 1 d . U . . .
H31 H 0.861899 0.438711 -0.082384 0.057 Uiso 1 1 calc R . . . .
C32 C 0.7087(13) 0.2518(10) -0.1564(3) 0.0470(17) Uani 1 1 d . U . . .
C33 C 0.2746(13) 0.4558(11) 0.3463(4) 0.0494(17) Uani 1 1 d . U . . .
C34 C 0.2684(13) 0.5187(10) 0.3849(4) 0.0493(18) Uani 1 1 d . U . . .
C35 C 0.3529(13) 0.4566(10) 0.4192(4) 0.0488(17) Uani 1 1 d . U . . .
H35 H 0.412654 0.372206 0.418070 0.059 Uiso 1 1 calc R . . . .
C36 C 0.3527(14) 0.5128(11) 0.4545(4) 0.0523(18) Uani 1 1 d . U . . .
H36 H 0.411566 0.467099 0.477155 0.063 Uiso 1 1 calc R . . . .
C37 C 0.2667(13) 0.6370(10) 0.4573(4) 0.0498(17) Uani 1 1 d . U . . .
C38 C 0.1788(14) 0.6989(11) 0.4245(4) 0.0536(18) Uani 1 1 d . U . . .
H38 H 0.115875 0.781685 0.426688 0.064 Uiso 1 1 calc R . . . .
C39 C 0.1816(13) 0.6414(11) 0.3884(4) 0.0520(18) Uani 1 1 d . U . . .
H39 H 0.122973 0.686985 0.365649 0.062 Uiso 1 1 calc R . . . .
C40 C 0.2637(13) 0.6964(10) 0.4962(4) 0.0494(16) Uani 1 1 d . U . . .
C41 C 0.2261(13) 0.8240(11) 0.4936(4) 0.0517(16) Uani 1 1 d . U . . .
C42 C 0.2232(14) 0.9099(11) 0.4533(4) 0.0520(17) Uani 1 1 d . U . . .
C43 C 0.3089(14) 0.8670(11) 0.4177(4) 0.0554(18) Uani 1 1 d . U . . .
H43 H 0.368343 0.781749 0.418648 0.066 Uiso 1 1 calc R . . . .
C44 C 0.3054(14) 0.9508(11) 0.3812(4) 0.0535(18) Uani 1 1 d . U . . .
H44 H 0.361210 0.920977 0.356775 0.064 Uiso 1 1 calc R . . . .
C45 C 0.2236(14) 1.0763(11) 0.3791(4) 0.0528(18) Uani 1 1 d . U . . .
C46 C 0.1407(14) 1.1159(11) 0.4144(4) 0.0553(19) Uani 1 1 d . U . . .
H46 H 0.082988 1.201497 0.413752 0.066 Uiso 1 1 calc R . . . .
C47 C 0.1394(14) 1.0341(11) 0.4507(4) 0.0557(19) Uani 1 1 d . U . . .
H47 H 0.079765 1.064117 0.474251 0.067 Uiso 1 1 calc R . . . .
C48 C 0.2248(14) 1.1682(12) 0.3416(4) 0.055(2) Uani 1 1 d . U . . .
C49 C -0.0660(12) 1.0912(10) 0.7119(3) 0.0447(16) Uani 1 1 d . U . . .
C50 C 0.0159(12) 1.0121(10) 0.6775(3) 0.0451(17) Uani 1 1 d . U . . .
C51 C 0.0254(13) 0.8952(10) 0.6769(4) 0.0484(17) Uani 1 1 d . U . . .
H51 H -0.016844 0.864154 0.698865 0.058 Uiso 1 1 calc R . . . .
C52 C 0.0977(12) 0.8255(10) 0.6436(4) 0.0465(16) Uani 1 1 d . U . . .
H52 H 0.107969 0.744326 0.644042 0.056 Uiso 1 1 calc R . . . .
C53 C 0.1557(12) 0.8702(10) 0.6095(4) 0.0461(15) Uani 1 1 d . U . . .
C54 C 0.1476(12) 0.9878(10) 0.6110(4) 0.0463(16) Uani 1 1 d . U . . .
H54 H 0.188878 1.019624 0.588848 0.056 Uiso 1 1 calc R . . . .
C55 C 0.0777(12) 1.0567(10) 0.6456(4) 0.0462(16) Uani 1 1 d . U . . .
H55 H 0.072958 1.134834 0.647122 0.055 Uiso 1 1 calc R . . . .
C56 C 0.2145(13) 0.8042(10) 0.5708(4) 0.0473(16) Uani 1 1 d . U . . .
C57 C 0.2797(12) 0.6732(10) 0.5726(3) 0.0460(15) Uani 1 1 d . U . . .
C58 C 0.3421(12) 0.5821(10) 0.6113(3) 0.0449(15) Uani 1 1 d . U . . .
C59 C 0.3926(12) 0.6110(10) 0.6441(4) 0.0468(16) Uani 1 1 d . U . . .
H59 H 0.376555 0.694109 0.643622 0.056 Uiso 1 1 calc R . . . .
C60 C 0.4650(12) 0.5220(10) 0.6771(4) 0.0464(16) Uani 1 1 d . U . . .
H60 H 0.500966 0.543019 0.698394 0.056 Uiso 1 1 calc R . . . .
C61 C 0.4848(12) 0.3994(9) 0.6790(3) 0.0439(16) Uani 1 1 d . U . . .
C62 C 0.4312(12) 0.3697(10) 0.6474(4) 0.0457(16) Uani 1 1 d . U . . .
H62 H 0.441589 0.288169 0.649064 0.055 Uiso 1 1 calc R . . . .
C63 C 0.3634(12) 0.4596(10) 0.6139(4) 0.0463(17) Uani 1 1 d . U . . .
H63 H 0.330226 0.437980 0.591873 0.056 Uiso 1 1 calc R . . . .
C64 C 0.5658(13) 0.3003(10) 0.7145(4) 0.0484(18) Uani 1 1 d . U . . .
Cd1 Cd 0.26622(8) 0.33043(7) 0.28225(2) 0.0451(3) Uani 1 1 d . U . . .
Cd2 Cd -0.29826(8) 1.12162(6) 0.77974(2) 0.0424(2) Uani 1 1 d . U . . .
Cd3 Cd -0.19947(8) 1.35589(6) 0.74777(2) 0.0435(3) Uani 1 1 d . U . . .
N1 N 0.6957(10) 0.4287(9) 0.0325(3) 0.0456(14) Uani 1 1 d . U . . .
N2 N 0.7962(10) 0.5876(9) 0.0299(3) 0.0465(14) Uani 1 1 d . U . . .
N3 N 0.2962(10) 0.6233(8) 0.5345(3) 0.0473(14) Uani 1 1 d . U . . .
N4 N 0.1986(11) 0.8741(9) 0.5318(3) 0.0498(15) Uani 1 1 d . U . . .
O1 O 0.4257(9) 0.2631(8) 0.2268(3) 0.0503(15) Uani 1 1 d . U . . .
O2 O 0.3609(9) 0.4514(8) 0.2398(3) 0.0510(14) Uani 1 1 d . U . . .
O3 O 1.1166(10) 0.4153(9) 0.2356(3) 0.0574(16) Uani 1 1 d . U . . .
O4 O 1.0647(9) 0.6161(8) 0.2170(3) 0.0539(15) Uani 1 1 d . U . . .
O5 O 0.8319(9) 0.9522(8) -0.1641(3) 0.0557(17) Uani 1 1 d . U . . .
O6 O 0.6520(9) 0.9759(7) -0.1849(3) 0.0509(15) Uani 1 1 d . U . . .
O7 O 0.7945(9) 0.2313(7) -0.1866(3) 0.0495(15) Uani 1 1 d . U . . .
O8 O 0.6263(9) 0.2217(7) -0.1570(3) 0.0494(15) Uani 1 1 d . U . . .
O9 O 0.3514(9) 0.3463(7) 0.3453(2) 0.0488(14) Uani 1 1 d . U . . .
O10 O 0.1934(9) 0.5188(7) 0.3170(2) 0.0476(14) Uani 1 1 d . U . . .
O11 O 0.3215(9) 1.1292(8) 0.3144(3) 0.0538(16) Uani 1 1 d . U . . .
O12 O 0.1397(10) 1.2736(8) 0.3376(3) 0.0576(17) Uani 1 1 d . U . . .
O13 O -0.0693(9) 1.1943(7) 0.7129(3) 0.0500(14) Uani 1 1 d . U . . .
O14 O -0.1204(9) 1.0449(7) 0.7386(3) 0.0511(15) Uani 1 1 d . U . . .
O15 O 0.6347(9) 0.3250(7) 0.7361(3) 0.0507(15) Uani 1 1 d . U . . .
O16 O 0.5649(9) 0.1984(7) 0.7217(3) 0.0504(15) Uani 1 1 d . U . . .
C65 C 0.856(4) 0.4339(19) 0.2765(11) 0.076(5) Uani 0.5 1 d D U P . .
H65A H 0.842732 0.412060 0.308157 0.115 Uiso 0.5 1 d R . P . .
H65B H 0.944832 0.386130 0.268477 0.115 Uiso 0.5 1 d R . P . .
H65C H 0.806492 0.414950 0.258857 0.115 Uiso 0.5 1 d R . P . .
C66 C 0.867(3) 0.594(2) 0.3023(8) 0.071(3) Uani 0.5 1 d D U P . .
H66A H 0.889259 0.659340 0.290620 0.107 Uiso 0.25 1 calc GR . P A 1
H66B H 0.942130 0.519163 0.313781 0.107 Uiso 0.25 1 calc GR . P A 1
H66C H 0.804577 0.621353 0.326385 0.107 Uiso 0.25 1 calc GR . P A 1
H66 H 0.917974 0.530455 0.324467 0.086 Uiso 0.25 1 calc R . P B 2
C67 C 0.740(3) 0.6677(19) 0.2355(8) 0.064(3) Uani 0.5 1 d D U P . .
H67A H 0.752657 0.740651 0.233951 0.097 Uiso 0.25 1 d R . P C 2
H67B H 0.652517 0.690771 0.243331 0.097 Uiso 0.25 1 d R . P C 2
H67C H 0.761657 0.636311 0.206671 0.097 Uiso 0.25 1 d R . P C 2
H67 H 0.689057 0.657861 0.216661 0.077 Uiso 0.25 1 d R . P D 1
N5 N 0.818(2) 0.5651(17) 0.2672(7) 0.067(3) Uani 0.5 1 d D U P E .
O17 O 0.740(4) 0.768(2) 0.2356(12) 0.067(5) Uani 0.25 1 d D U P E 1
O17A O 0.842(4) 0.702(3) 0.3025(13) 0.071(5) Uani 0.25 1 d D U P F 2
C70 C 0.525(2) 0.888(2) 0.0831(8) 0.100(5) Uani 1 1 d D U . . .
H70A H 0.579312 0.807364 0.072589 0.149 Uiso 1 1 calc GR . . . .
H70B H 0.454858 0.936194 0.063054 0.149 Uiso 1 1 calc GR . . . .
H70C H 0.492469 0.874556 0.113098 0.149 Uiso 1 1 calc GR . . . .
N7 N 0.5944(16) 0.9540(15) 0.0840(6) 0.094(4) Uani 1 1 d D U . . .
H7AA H 0.543530 1.032283 0.071268 0.113 Uiso 0.49(3) 1 calc R . P G 1
H7AB H 0.658502 0.921019 0.063978 0.113 Uiso 0.49(3) 1 calc R . P G 1
H7BC H 0.669064 0.896414 0.095547 0.113 Uiso 0.51(3) 1 calc R . P G 2
H7BD H 0.554467 1.006347 0.104823 0.113 Uiso 0.51(3) 1 calc R . P G 2
C71 C 0.650(4) 0.972(4) 0.1201(12) 0.106(8) Uani 0.49(3) 1 d D U P G 1
H71A H 0.588797 1.006329 0.144099 0.159 Uiso 0.49(3) 1 d R . P G 1
H71B H 0.683707 1.028479 0.108449 0.159 Uiso 0.49(3) 1 d R . P G 1
H71C H 0.718037 0.891349 0.131699 0.159 Uiso 0.49(3) 1 d R . P G 1
C71A C 0.625(5) 1.027(4) 0.0476(12) 0.104(8) Uani 0.51(3) 1 d D U P G 2
H71D H 0.663030 0.976753 0.023086 0.156 Uiso 0.51(3) 1 d R . P G 2
H71E H 0.684870 1.045733 0.058776 0.156 Uiso 0.51(3) 1 d R . P G 2
H71F H 0.551430 1.104023 0.036976 0.156 Uiso 0.51(3) 1 d R . P G 2
C68 C -0.097(3) 0.935(2) 0.1925(9) 0.116(5) Uani 1 1 d D U . . .
H68A H -0.151606 0.946589 0.168802 0.175 Uiso 1 1 calc GR . . . .
H68B H -0.145471 0.952072 0.220515 0.175 Uiso 1 1 calc GR . . . .
H68C H -0.029125 0.850032 0.195604 0.175 Uiso 1 1 calc GR . . . .
C69 C -0.120(2) 1.136(2) 0.1999(9) 0.116(5) Uani 1 1 d D U . . .
H69A H -0.103234 1.200761 0.182977 0.175 Uiso 1 1 calc GR . . . .
H69B H -0.098892 1.125153 0.231006 0.175 Uiso 1 1 calc GR . . . .
H69C H -0.208882 1.160384 0.198328 0.175 Uiso 1 1 calc GR . . . .
N6 N -0.0458(19) 1.0205(17) 0.1814(6) 0.105(5) Uani 1 1 d D U . . .
H6A H -0.040771 1.036864 0.151334 0.127 Uiso 1 1 calc R . . . .
H6B H 0.032861 0.983800 0.191774 0.127 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
C1 C2 1.500(16) . ?
C1 O1 1.221(14) . ?
C1 O2 1.280(15) . ?
C2 C3 1.411(15) . ?
C2 C7 1.373(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(14) . ?
C5 C6 1.395(15) . ?
C5 C8 1.528(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.404(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(15) . ?
C8 N1 1.339(14) . ?
C9 C10 1.485(15) . ?
C9 N2 1.355(14) . ?
C10 C11 1.413(16) . ?
C10 C15 1.397(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.342(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.421(17) . ?
C13 C14 1.369(17) . ?
C13 C16 1.478(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.409(16) . ?
C15 H15 0.9500 . ?
C16 O3 1.290(16) . ?
C16 O4 1.262(15) . ?
C17 C18 1.521(15) . ?
C17 Cd2 2.688(11) 1_654 ?
C17 O5 1.267(16) . ?
C17 O6 1.267(16) . ?
C18 C19 1.385(17) . ?
C18 C23 1.406(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(17) . ?
C21 C22 1.392(17) . ?
C21 C24 1.466(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.427(14) . ?
C24 N2 1.359(14) . ?
C25 C26 1.471(14) . ?
C25 N1 1.309(14) . ?
C26 C27 1.416(16) . ?
C26 C31 1.415(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.406(17) . ?
C29 C30 1.403(17) . ?
C29 C32 1.503(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(15) . ?
C31 H31 0.9500 . ?
C32 Cd2 2.750(10) 1_644 ?
C32 O7 1.282(15) . ?
C32 O8 1.232(15) . ?
C33 C34 1.489(15) . ?
C33 Cd1 2.719(11) . ?
C33 O9 1.228(15) . ?
C33 O10 1.268(15) . ?
C34 C35 1.399(17) . ?
C34 C39 1.389(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.369(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.398(17) . ?
C37 C38 1.388(18) . ?
C37 C40 1.481(15) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.410(16) . ?
C40 N3 1.326(14) . ?
C41 C42 1.486(15) . ?
C41 N4 1.345(15) . ?
C42 C43 1.406(18) . ?
C42 C47 1.375(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(16) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(18) . ?
C45 C46 1.377(19) . ?
C45 C48 1.485(16) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(16) . ?
C47 H47 0.9500 . ?
C48 Cd1 2.686(12) 1_565 ?
C48 O11 1.303(17) . ?
C48 O12 1.215(17) . ?
C49 C50 1.497(15) . ?
C49 O13 1.263(13) . ?
C49 O14 1.241(14) . ?
C50 C51 1.399(15) . ?
C50 C55 1.379(16) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(17) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(16) . ?
C53 C54 1.420(14) . ?
C53 C56 1.467(16) . ?
C54 H54 0.9500 . ?
C54 C55 1.408(16) . ?
C55 H55 0.9500 . ?
C56 C57 1.419(15) . ?
C56 N4 1.326(14) . ?
C57 C58 1.477(15) . ?
C57 N3 1.354(14) . ?
C58 C59 1.400(15) . ?
C58 C63 1.401(14) . ?
C59 H59 0.9500 . ?
C59 C60 1.381(15) . ?
C60 H60 0.9500 . ?
C60 C61 1.411(14) . ?
C61 C62 1.400(14) . ?
C61 C64 1.514(15) . ?
C62 H62 0.9500 . ?
C62 C63 1.378(15) . ?
C63 H63 0.9500 . ?
C64 Cd2 2.714(11) 1_645 ?
C64 O15 1.288(14) . ?
C64 O16 1.252(14) . ?
Cd1 O1 2.363(8) . ?
Cd1 O2 2.452(8) . ?
Cd1 O3 2.164(9) 1_455 ?
Cd1 O9 2.353(8) . ?
Cd1 O10 2.443(8) . ?
Cd1 O11 2.319(8) 1_545 ?
Cd1 O12 2.425(9) 1_545 ?
Cd2 O5 2.467(8) 1_456 ?
Cd2 O6 2.258(8) 1_456 ?
Cd2 O7 2.518(8) 1_466 ?
Cd2 O8 2.328(8) 1_466 ?
Cd2 O14 2.248(9) . ?
Cd2 O15 2.445(8) 1_465 ?
Cd2 O16 2.319(8) 1_465 ?
Cd3 O2 2.315(9) 2_576 ?
Cd3 O4 2.238(8) 2_676 ?
Cd3 O7 2.344(8) 1_466 ?
Cd3 O10 2.331(7) 2_576 ?
Cd3 O13 2.225(8) . ?
Cd3 O15 2.305(9) 1_465 ?
C65 H65A 0.9799 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9798 . ?
C65 N5 1.446(10) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 H66 0.9500 . ?
C66 N5 1.447(10) . ?
C66 O17A 1.22(2) . ?
C67 H67A 0.9801 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9794 . ?
C67 H67 0.9498 . ?
C67 N5 1.446(10) . ?
C67 O17 1.246(10) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 N7 1.444(10) . ?
N7 H7AA 0.9100 . ?
N7 H7AB 0.9100 . ?
N7 H7BC 0.9100 . ?
N7 H7BD 0.9100 . ?
N7 C71 1.449(10) . ?
N7 C71A 1.448(10) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9801 . ?
C71 H71C 0.9799 . ?
C71A H71D 0.9786 . ?
C71A H71E 0.9801 . ?
C71A H71F 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 N6 1.448(10) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 N6 1.450(10) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?

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 C1 C2 122.2(10) . . ?
O1 C1 O2 119.8(11) . . ?
O2 C1 C2 118.0(9) . . ?
C3 C2 C1 120.3(9) . . ?
C7 C2 C1 119.9(10) . . ?
C7 C2 C3 119.8(10) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(9) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(10) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 120.9(11) . . ?
C4 C5 C8 120.3(9) . . ?
C6 C5 C8 118.4(9) . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.6(10) . . ?
C7 C6 H6 120.7 . . ?
C2 C7 C6 120.3(10) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C5 124.5(9) . . ?
N1 C8 C5 114.7(10) . . ?
N1 C8 C9 120.5(10) . . ?
C8 C9 C10 126.3(10) . . ?
N2 C9 C8 119.3(10) . . ?
N2 C9 C10 114.3(9) . . ?
C11 C10 C9 119.1(9) . . ?
C15 C10 C9 120.7(10) . . ?
C15 C10 C11 120.1(10) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(10) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.1(11) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C16 118.9(11) . . ?
C14 C13 C12 119.9(11) . . ?
C14 C13 C16 121.1(11) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.7(10) . . ?
C15 C14 H14 119.2 . . ?
C10 C15 C14 117.5(11) . . ?
C10 C15 H15 121.3 . . ?
C14 C15 H15 121.3 . . ?
O3 C16 C13 116.8(11) . . ?
O4 C16 C13 120.1(11) . . ?
O4 C16 O3 123.0(11) . . ?
C18 C17 Cd2 169.6(9) . 1_654 ?
O5 C17 C18 117.7(11) . . ?
O5 C17 Cd2 66.3(6) . 1_654 ?
O6 C17 C18 119.9(11) . . ?
O6 C17 Cd2 56.8(5) . 1_654 ?
O6 C17 O5 122.4(10) . . ?
C19 C18 C17 119.6(10) . . ?
C19 C18 C23 120.6(10) . . ?
C23 C18 C17 119.7(11) . . ?
C18 C19 H19 121.2 . . ?
C18 C19 C20 117.6(11) . . ?
C20 C19 H19 121.2 . . ?
C19 C20 H20 118.3 . . ?
C19 C20 C21 123.4(11) . . ?
C21 C20 H20 118.3 . . ?
C20 C21 C24 122.2(11) . . ?
C22 C21 C20 117.2(10) . . ?
C22 C21 C24 120.6(10) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(11) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 H23 120.1 . . ?
C22 C23 C18 119.9(12) . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C21 127.3(10) . . ?
N2 C24 C21 114.6(9) . . ?
N2 C24 C25 118.1(10) . . ?
C24 C25 C26 123.5(10) . . ?
N1 C25 C24 120.4(10) . . ?
N1 C25 C26 116.1(9) . . ?
C27 C26 C25 119.5(10) . . ?
C31 C26 C25 122.7(11) . . ?
C31 C26 C27 117.8(10) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.3(11) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(11) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C32 120.0(11) . . ?
C30 C29 C28 119.7(10) . . ?
C30 C29 C32 120.3(11) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(11) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.4 . . ?
C30 C31 C26 121.1(11) . . ?
C30 C31 H31 119.4 . . ?
C29 C32 Cd2 173.3(8) . 1_644 ?
O7 C32 C29 117.8(11) . . ?
O7 C32 Cd2 66.0(5) . 1_644 ?
O8 C32 C29 119.0(11) . . ?
O8 C32 Cd2 57.3(5) . 1_644 ?
O8 C32 O7 123.2(10) . . ?
C34 C33 Cd1 172.5(9) . . ?
O9 C33 C34 119.8(11) . . ?
O9 C33 Cd1 59.8(6) . . ?
O9 C33 O10 123.6(10) . . ?
O10 C33 C34 116.5(11) . . ?
O10 C33 Cd1 63.9(6) . . ?
C35 C34 C33 120.9(11) . . ?
C39 C34 C33 122.4(11) . . ?
C39 C34 C35 116.7(10) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 C34 122.5(11) . . ?
C36 C35 H35 118.8 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(12) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C40 120.4(11) . . ?
C38 C37 C36 118.0(11) . . ?
C38 C37 C40 121.5(11) . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.9(11) . . ?
C39 C38 H38 119.6 . . ?
C34 C39 C38 121.4(11) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C41 C40 C37 122.7(10) . . ?
N3 C40 C37 116.4(10) . . ?
N3 C40 C41 120.9(10) . . ?
C40 C41 C42 127.4(11) . . ?
N4 C41 C40 117.8(10) . . ?
N4 C41 C42 114.5(10) . . ?
C43 C42 C41 120.8(11) . . ?
C47 C42 C41 120.4(11) . . ?
C47 C42 C43 118.7(11) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 119.0(12) . . ?
C44 C43 H43 120.5 . . ?
C43 C44 H44 118.8 . . ?
C45 C44 C43 122.5(12) . . ?
C45 C44 H44 118.8 . . ?
C44 C45 C48 122.9(12) . . ?
C46 C45 C44 117.3(11) . . ?
C46 C45 C48 119.8(11) . . ?
C45 C46 H46 119.1 . . ?
C45 C46 C47 121.7(12) . . ?
C47 C46 H46 119.1 . . ?
C42 C47 C46 120.8(12) . . ?
C42 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C45 C48 Cd1 168.3(10) . 1_565 ?
O11 C48 C45 116.4(12) . . ?
O11 C48 Cd1 59.7(6) . 1_565 ?
O12 C48 C45 120.4(13) . . ?
O12 C48 Cd1 64.5(7) . 1_565 ?
O12 C48 O11 123.2(11) . . ?
O13 C49 C50 118.5(10) . . ?
O14 C49 C50 115.5(9) . . ?
O14 C49 O13 126.0(10) . . ?
C51 C50 C49 119.6(10) . . ?
C55 C50 C49 119.8(9) . . ?
C55 C50 C51 120.5(10) . . ?
C50 C51 H51 120.7 . . ?
C52 C51 C50 118.7(11) . . ?
C52 C51 H51 120.7 . . ?
C51 C52 H52 118.8 . . ?
C51 C52 C53 122.4(10) . . ?
C53 C52 H52 118.8 . . ?
C52 C53 C54 118.3(10) . . ?
C52 C53 C56 121.6(9) . . ?
C54 C53 C56 119.9(10) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.1(10) . . ?
C55 C54 H54 120.5 . . ?
C50 C55 C54 120.8(9) . . ?
C50 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C57 C56 C53 124.1(10) . . ?
N4 C56 C53 116.2(10) . . ?
N4 C56 C57 119.6(10) . . ?
C56 C57 C58 127.3(10) . . ?
N3 C57 C56 118.1(10) . . ?
N3 C57 C58 114.4(9) . . ?
C59 C58 C57 121.6(9) . . ?
C59 C58 C63 117.7(10) . . ?
C63 C58 C57 120.4(9) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 C58 121.9(10) . . ?
C60 C59 H59 119.1 . . ?
C59 C60 H60 120.4 . . ?
C59 C60 C61 119.2(10) . . ?
C61 C60 H60 120.4 . . ?
C60 C61 C64 119.8(9) . . ?
C62 C61 C60 119.8(10) . . ?
C62 C61 C64 120.4(9) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.6(9) . . ?
C63 C62 H62 120.2 . . ?
C58 C63 H63 119.1 . . ?
C62 C63 C58 121.8(10) . . ?
C62 C63 H63 119.1 . . ?
C61 C64 Cd2 177.4(9) . 1_645 ?
O15 C64 C61 117.6(9) . . ?
O15 C64 Cd2 64.1(6) . 1_645 ?
O16 C64 C61 119.9(10) . . ?
O16 C64 Cd2 58.4(6) . 1_645 ?
O16 C64 O15 122.5(10) . . ?
C48 Cd1 C33 92.9(4) 1_545 . ?
O1 Cd1 C33 120.9(4) . . ?
O1 Cd1 C48 121.4(4) . 1_545 ?
O1 Cd1 O2 53.4(3) . . ?
O1 Cd1 O10 125.4(3) . . ?
O1 Cd1 O12 146.3(3) . 1_545 ?
O2 Cd1 C33 79.6(3) . . ?
O2 Cd1 C48 163.2(4) . 1_545 ?
O3 Cd1 C33 121.2(4) 1_455 . ?
O3 Cd1 C48 107.7(4) 1_455 1_545 ?
O3 Cd1 O1 94.3(4) 1_455 . ?
O3 Cd1 O2 89.0(3) 1_455 . ?
O3 Cd1 O9 147.8(3) 1_455 . ?
O3 Cd1 O10 93.7(3) 1_455 . ?
O3 Cd1 O11 117.0(3) 1_455 1_545 ?
O3 Cd1 O12 91.4(4) 1_455 1_545 ?
O9 Cd1 C33 26.8(3) . . ?
O9 Cd1 C48 80.5(3) . 1_545 ?
O9 Cd1 O1 108.1(3) . . ?
O9 Cd1 O2 86.4(3) . . ?
O9 Cd1 O10 54.6(3) . . ?
O9 Cd1 O12 82.8(3) . 1_545 ?
O10 Cd1 C33 27.8(3) . . ?
O10 Cd1 C48 107.0(3) . 1_545 ?
O10 Cd1 O2 72.9(3) . . ?
O11 Cd1 C33 107.5(3) 1_545 . ?
O11 Cd1 C48 29.0(4) 1_545 1_545 ?
O11 Cd1 O1 92.6(3) 1_545 . ?
O11 Cd1 O2 140.0(3) 1_545 . ?
O11 Cd1 O9 85.5(3) 1_545 . ?
O11 Cd1 O10 129.9(3) 1_545 . ?
O11 Cd1 O12 55.6(3) 1_545 1_545 ?
O12 Cd1 C33 83.3(3) 1_545 . ?
O12 Cd1 C48 26.9(4) 1_545 1_545 ?
O12 Cd1 O2 160.1(3) 1_545 . ?
O12 Cd1 O10 87.3(3) 1_545 . ?
C17 Cd2 C32 90.9(3) 1_456 1_466 ?
C17 Cd2 C64 152.3(4) 1_456 1_465 ?
C64 Cd2 C32 104.0(3) 1_465 1_466 ?
O5 Cd2 C17 28.0(4) 1_456 1_456 ?
O5 Cd2 C32 78.5(3) 1_456 1_466 ?
O5 Cd2 C64 176.9(3) 1_456 1_465 ?
O5 Cd2 O7 80.8(3) 1_456 1_466 ?
O6 Cd2 C17 28.0(4) 1_456 1_456 ?
O6 Cd2 C32 106.8(3) 1_456 1_466 ?
O6 Cd2 C64 124.3(4) 1_456 1_465 ?
O6 Cd2 O5 55.9(3) 1_456 1_456 ?
O6 Cd2 O7 127.0(3) 1_456 1_466 ?
O6 Cd2 O8 86.9(3) 1_456 1_466 ?
O6 Cd2 O15 148.6(3) 1_456 1_465 ?
O6 Cd2 O16 99.3(3) 1_456 1_465 ?
O7 Cd2 C17 103.2(3) 1_466 1_456 ?
O7 Cd2 C32 27.7(3) 1_466 1_466 ?
O7 Cd2 C64 100.6(3) 1_466 1_465 ?
O8 Cd2 C17 80.5(3) 1_466 1_456 ?
O8 Cd2 C32 26.4(4) 1_466 1_466 ?
O8 Cd2 C64 102.7(3) 1_466 1_465 ?
O8 Cd2 O5 80.4(3) 1_466 1_456 ?
O8 Cd2 O7 54.1(3) 1_466 1_466 ?
O8 Cd2 O15 88.2(3) 1_466 1_465 ?
O14 Cd2 C17 100.9(4) . 1_456 ?
O14 Cd2 C32 112.4(4) . 1_466 ?
O14 Cd2 C64 94.9(4) . 1_465 ?
O14 Cd2 O5 82.5(3) . 1_456 ?
O14 Cd2 O6 113.9(3) . 1_456 ?
O14 Cd2 O7 85.5(3) . 1_466 ?
O14 Cd2 O8 138.1(3) . 1_466 ?
O14 Cd2 O15 89.9(3) . 1_465 ?
O14 Cd2 O16 97.3(3) . 1_465 ?
O15 Cd2 C17 168.1(3) 1_465 1_456 ?
O15 Cd2 C32 80.3(3) 1_465 1_466 ?
O15 Cd2 C64 28.3(3) 1_465 1_465 ?
O15 Cd2 O5 152.7(3) 1_465 1_456 ?
O15 Cd2 O7 72.5(3) 1_465 1_466 ?
O16 Cd2 C17 126.7(3) 1_465 1_456 ?
O16 Cd2 C32 126.7(3) 1_465 1_466 ?
O16 Cd2 C64 27.4(3) 1_465 1_465 ?
O16 Cd2 O5 151.2(3) 1_465 1_456 ?
O16 Cd2 O7 128.0(3) 1_465 1_466 ?
O16 Cd2 O8 115.6(3) 1_465 1_466 ?
O16 Cd2 O15 55.7(3) 1_465 1_465 ?
O2 Cd3 O7 102.1(3) 2_576 1_466 ?
O2 Cd3 O10 77.5(3) 2_576 2_576 ?
O4 Cd3 O2 92.0(3) 2_676 2_576 ?
O4 Cd3 O7 85.3(3) 2_676 1_466 ?
O4 Cd3 O10 94.3(3) 2_676 2_576 ?
O4 Cd3 O15 160.3(3) 2_676 1_465 ?
O10 Cd3 O7 179.4(3) 2_576 1_466 ?
O13 Cd3 O2 160.7(3) . 2_576 ?
O13 Cd3 O4 100.8(3) . 2_676 ?
O13 Cd3 O7 93.4(3) . 1_466 ?
O13 Cd3 O10 87.1(3) . 2_576 ?
O13 Cd3 O15 91.0(3) . 1_465 ?
O15 Cd3 O2 81.1(3) 1_465 2_576 ?
O15 Cd3 O7 78.3(3) 1_465 1_466 ?
O15 Cd3 O10 102.1(3) 1_465 2_576 ?
C25 N1 C8 119.1(9) . . ?
C9 N2 C24 118.6(9) . . ?
C40 N3 C57 119.9(9) . . ?
C56 N4 C41 121.0(9) . . ?
C1 O1 Cd1 96.3(7) . . ?
C1 O2 Cd1 90.5(7) . . ?
C1 O2 Cd3 158.1(8) . 2_576 ?
Cd3 O2 Cd1 96.2(3) 2_576 . ?
C16 O3 Cd1 137.2(8) . 1_655 ?
C16 O4 Cd3 133.0(9) . 2_676 ?
C17 O5 Cd2 85.7(7) . 1_654 ?
C17 O6 Cd2 95.2(7) . 1_654 ?
C32 O7 Cd2 86.3(6) . 1_644 ?
C32 O7 Cd3 130.2(8) . 1_644 ?
Cd3 O7 Cd2 96.0(3) 1_644 1_644 ?
C32 O8 Cd2 96.3(7) . 1_644 ?
C33 O9 Cd1 93.4(7) . . ?
C33 O10 Cd1 88.3(6) . . ?
C33 O10 Cd3 130.5(8) . 2_576 ?
Cd3 O10 Cd1 96.0(3) 2_576 . ?
C48 O11 Cd1 91.3(7) . 1_565 ?
C48 O12 Cd1 88.6(8) . 1_565 ?
C49 O13 Cd3 131.3(8) . . ?
C49 O14 Cd2 134.7(7) . . ?
C64 O15 Cd2 87.6(6) . 1_645 ?
C64 O15 Cd3 157.0(8) . 1_645 ?
Cd3 O15 Cd2 99.1(3) 1_645 1_645 ?
C64 O16 Cd2 94.2(7) . 1_645 ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N5 C65 H65A 110.1 . . ?
N5 C65 H65B 109.9 . . ?
N5 C65 H65C 108.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N5 C66 H66A 109.5 . . ?
N5 C66 H66B 109.5 . . ?
N5 C66 H66C 109.5 . . ?
N5 C66 H66 121.2 . . ?
O17A C66 H66 121.2 . . ?
O17A C66 N5 118(2) . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N5 C67 H67A 113.8 . . ?
N5 C67 H67B 108.7 . . ?
N5 C67 H67C 105.7 . . ?
N5 C67 H67 120.0 . . ?
O17 C67 H67 122.7 . . ?
O17 C67 N5 117(2) . . ?
C65 N5 C66 106(2) . . ?
C67 N5 C65 137(2) . . ?
C67 N5 C66 117(2) . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N7 C70 H70A 109.5 . . ?
N7 C70 H70B 109.5 . . ?
N7 C70 H70C 109.5 . . ?
C70 N7 H7AA 104.4 . . ?
C70 N7 H7AB 104.4 . . ?
C70 N7 H7BC 105.2 . . ?
C70 N7 H7BD 105.2 . . ?
C70 N7 C71 131(3) . . ?
C70 N7 C71A 129(3) . . ?
H7AA N7 H7AB 105.6 . . ?
H7BC N7 H7BD 105.9 . . ?
C71 N7 H7AA 104.4 . . ?
C71 N7 H7AB 104.4 . . ?
C71A N7 H7BC 105.2 . . ?
C71A N7 H7BD 105.2 . . ?
N7 C71 H71A 111.5 . . ?
N7 C71 H71B 108.2 . . ?
N7 C71 H71C 108.7 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N7 C71A H71D 109.0 . . ?
N7 C71A H71E 106.5 . . ?
N7 C71A H71F 112.8 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N6 C68 H68A 109.5 . . ?
N6 C68 H68B 109.5 . . ?
N6 C68 H68C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N6 C69 H69A 109.5 . . ?
N6 C69 H69B 109.5 . . ?
N6 C69 H69C 109.5 . . ?
C68 N6 C69 112(2) . . ?
C68 N6 H6A 109.1 . . ?
C68 N6 H6B 109.1 . . ?
C69 N6 H6A 109.1 . . ?
C69 N6 H6B 109.1 . . ?
H6A N6 H6B 107.8 . . ?

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
C1 C2 C3 C4 174.7(11) . . . . ?
C1 C2 C7 C6 -176.1(11) . . . . ?
C2 C1 O1 Cd1 -176.9(10) . . . . ?
C2 C1 O2 Cd1 177.0(9) . . . . ?
C2 C1 O2 Cd3 69(3) . . . 2_576 ?
C2 C3 C4 C5 1.4(19) . . . . ?
C3 C2 C7 C6 1.8(18) . . . . ?
C3 C4 C5 C6 1.9(19) . . . . ?
C3 C4 C5 C8 -171.4(11) . . . . ?
C4 C5 C6 C7 -3.3(18) . . . . ?
C4 C5 C8 C9 -155.9(13) . . . . ?
C4 C5 C8 N1 30.0(17) . . . . ?
C5 C6 C7 C2 1.4(18) . . . . ?
C5 C8 C9 C10 27(2) . . . . ?
C5 C8 C9 N2 -156.9(12) . . . . ?
C5 C8 N1 C25 167.7(11) . . . . ?
C6 C5 C8 C9 30.7(19) . . . . ?
C6 C5 C8 N1 -143.4(12) . . . . ?
C7 C2 C3 C4 -3.3(19) . . . . ?
C8 C5 C6 C7 170.1(11) . . . . ?
C8 C9 C10 C11 38(2) . . . . ?
C8 C9 C10 C15 -142.7(14) . . . . ?
C8 C9 N2 C24 -7.4(18) . . . . ?
C9 C8 N1 C25 -6.7(19) . . . . ?
C9 C10 C11 C12 177.4(13) . . . . ?
C9 C10 C15 C14 -177.7(12) . . . . ?
C10 C9 N2 C24 169.2(11) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C11 C10 C15 C14 1(2) . . . . ?
C11 C12 C13 C14 -3(2) . . . . ?
C11 C12 C13 C16 -179.6(13) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C12 C13 C16 O3 -1(2) . . . . ?
C12 C13 C16 O4 175.4(13) . . . . ?
C13 C14 C15 C10 -2(2) . . . . ?
C13 C16 O3 Cd1 163.8(10) . . . 1_655 ?
C13 C16 O4 Cd3 -160.0(10) . . . 2_676 ?
C14 C13 C16 O3 -177.8(13) . . . . ?
C14 C13 C16 O4 -1(2) . . . . ?
C15 C10 C11 C12 -1(2) . . . . ?
C16 C13 C14 C15 179.3(13) . . . . ?
C17 C18 C19 C20 179.4(11) . . . . ?
C17 C18 C23 C22 178.0(12) . . . . ?
C18 C17 O5 Cd2 -169.4(10) . . . 1_654 ?
C18 C17 O6 Cd2 168.5(9) . . . 1_654 ?
C18 C19 C20 C21 3.1(19) . . . . ?
C19 C18 C23 C22 0.1(19) . . . . ?
C19 C20 C21 C22 -0.8(19) . . . . ?
C19 C20 C21 C24 176.5(12) . . . . ?
C20 C21 C22 C23 -1.9(19) . . . . ?
C20 C21 C24 C25 31(2) . . . . ?
C20 C21 C24 N2 -151.3(12) . . . . ?
C21 C22 C23 C18 2(2) . . . . ?
C21 C24 C25 C26 19(2) . . . . ?
C21 C24 C25 N1 -160.7(13) . . . . ?
C21 C24 N2 C9 171.0(12) . . . . ?
C22 C21 C24 C25 -152.3(13) . . . . ?
C22 C21 C24 N2 25.9(18) . . . . ?
C23 C18 C19 C20 -2.7(19) . . . . ?
C24 C21 C22 C23 -179.3(12) . . . . ?
C24 C25 C26 C27 -148.2(12) . . . . ?
C24 C25 C26 C31 35.2(19) . . . . ?
C24 C25 N1 C8 -12.1(19) . . . . ?
C25 C24 N2 C9 -10.7(18) . . . . ?
C25 C26 C27 C28 -177.4(11) . . . . ?
C25 C26 C31 C30 176.5(11) . . . . ?
C26 C25 N1 C8 168.4(11) . . . . ?
C26 C27 C28 C29 0.4(18) . . . . ?
C27 C26 C31 C30 -0.1(17) . . . . ?
C27 C28 C29 C30 0.5(18) . . . . ?
C27 C28 C29 C32 -179.8(11) . . . . ?
C28 C29 C30 C31 -1.3(18) . . . . ?
C28 C29 C32 O7 -173.2(11) . . . . ?
C28 C29 C32 O8 4.4(17) . . . . ?
C29 C30 C31 C26 1.1(18) . . . . ?
C29 C32 O7 Cd2 173.9(9) . . . 1_644 ?
C29 C32 O7 Cd3 -91.4(12) . . . 1_644 ?
C29 C32 O8 Cd2 -173.5(9) . . . 1_644 ?
C30 C29 C32 O7 6.5(17) . . . . ?
C30 C29 C32 O8 -175.9(11) . . . . ?
C31 C26 C27 C28 -0.6(17) . . . . ?
C32 C29 C30 C31 179.0(11) . . . . ?
C33 C34 C35 C36 177.6(12) . . . . ?
C33 C34 C39 C38 -179.0(13) . . . . ?
C34 C33 O9 Cd1 171.3(11) . . . . ?
C34 C33 O10 Cd1 -171.6(10) . . . . ?
C34 C33 O10 Cd3 91.9(13) . . . 2_576 ?
C34 C35 C36 C37 0(2) . . . . ?
C35 C34 C39 C38 0(2) . . . . ?
C35 C36 C37 C38 3(2) . . . . ?
C35 C36 C37 C40 177.8(12) . . . . ?
C36 C37 C38 C39 -4(2) . . . . ?
C36 C37 C40 C41 150.2(14) . . . . ?
C36 C37 C40 N3 -31(2) . . . . ?
C37 C38 C39 C34 3(2) . . . . ?
C37 C40 C41 C42 -21(2) . . . . ?
C37 C40 C41 N4 164.7(13) . . . . ?
C37 C40 N3 C57 -170.9(12) . . . . ?
C38 C37 C40 C41 -35(2) . . . . ?
C38 C37 C40 N3 143.7(13) . . . . ?
C39 C34 C35 C36 -1(2) . . . . ?
C40 C37 C38 C39 -179.1(13) . . . . ?
C40 C41 C42 C43 -31(2) . . . . ?
C40 C41 C42 C47 151.8(15) . . . . ?
C40 C41 N4 C56 5(2) . . . . ?
C41 C40 N3 C57 8(2) . . . . ?
C41 C42 C43 C44 -178.2(13) . . . . ?
C41 C42 C47 C46 176.3(13) . . . . ?
C42 C41 N4 C56 -170.5(13) . . . . ?
C42 C43 C44 C45 2(2) . . . . ?
C43 C42 C47 C46 -1(2) . . . . ?
C43 C44 C45 C46 -2(2) . . . . ?
C43 C44 C45 C48 175.7(13) . . . . ?
C44 C45 C46 C47 0(2) . . . . ?
C44 C45 C48 Cd1 -80(5) . . . 1_565 ?
C44 C45 C48 O11 -12(2) . . . . ?
C44 C45 C48 O12 168.4(13) . . . . ?
C45 C46 C47 C42 1(2) . . . . ?
C45 C48 O11 Cd1 -167.5(10) . . . 1_565 ?
C45 C48 O12 Cd1 168.0(12) . . . 1_565 ?
C46 C45 C48 Cd1 98(5) . . . 1_565 ?
C46 C45 C48 O11 165.6(13) . . . . ?
C46 C45 C48 O12 -14(2) . . . . ?
C47 C42 C43 C44 0(2) . . . . ?
C48 C45 C46 C47 -177.6(13) . . . . ?
C49 C50 C51 C52 177.3(11) . . . . ?
C49 C50 C55 C54 -175.1(11) . . . . ?
C50 C49 O13 Cd3 166.6(8) . . . . ?
C50 C49 O14 Cd2 -153.3(8) . . . . ?
C50 C51 C52 C53 -3.4(19) . . . . ?
C51 C50 C55 C54 2.4(19) . . . . ?
C51 C52 C53 C54 4.7(19) . . . . ?
C51 C52 C53 C56 -169.9(12) . . . . ?
C52 C53 C54 C55 -2.4(18) . . . . ?
C52 C53 C56 C57 -36(2) . . . . ?
C52 C53 C56 N4 140.1(13) . . . . ?
C53 C54 C55 C50 -1.0(19) . . . . ?
C53 C56 C57 C58 -25(2) . . . . ?
C53 C56 C57 N3 160.1(12) . . . . ?
C53 C56 N4 C41 -166.5(12) . . . . ?
C54 C53 C56 C57 149.1(13) . . . . ?
C54 C53 C56 N4 -34.4(18) . . . . ?
C55 C50 C51 C52 -0.2(19) . . . . ?
C56 C53 C54 C55 172.2(11) . . . . ?
C56 C57 C58 C59 -29(2) . . . . ?
C56 C57 C58 C63 157.1(13) . . . . ?
C56 C57 N3 C40 7.0(19) . . . . ?
C57 C56 N4 C41 10(2) . . . . ?
C57 C58 C59 C60 -171.5(12) . . . . ?
C57 C58 C63 C62 174.1(12) . . . . ?
C58 C57 N3 C40 -168.3(12) . . . . ?
C58 C59 C60 C61 -3(2) . . . . ?
C59 C58 C63 C62 0(2) . . . . ?
C59 C60 C61 C62 0.1(19) . . . . ?
C59 C60 C61 C64 178.9(12) . . . . ?
C60 C61 C62 C63 2.4(19) . . . . ?
C60 C61 C64 O15 -14.2(18) . . . . ?
C60 C61 C64 O16 166.4(12) . . . . ?
C61 C62 C63 C58 -2(2) . . . . ?
C61 C64 O15 Cd2 177.8(10) . . . 1_645 ?
C61 C64 O15 Cd3 -75(2) . . . 1_645 ?
C61 C64 O16 Cd2 -177.6(10) . . . 1_645 ?
C62 C61 C64 O15 164.6(12) . . . . ?
C62 C61 C64 O16 -14.7(19) . . . . ?
C63 C58 C59 C60 2(2) . . . . ?
C64 C61 C62 C63 -176.5(12) . . . . ?
Cd1 C33 O10 Cd3 -96.5(8) . . . 2_576 ?
Cd2 C17 C18 C19 80(5) 1_654 . . . ?
Cd2 C17 C18 C23 -98(5) 1_654 . . . ?
Cd2 C32 O7 Cd3 94.7(7) 1_644 . . 1_644 ?
Cd2 C64 O15 Cd3 107.7(19) 1_645 . . 1_645 ?
N1 C8 C9 C10 -159.2(12) . . . . ?
N1 C8 C9 N2 16.9(19) . . . . ?
N1 C25 C26 C27 31.3(17) . . . . ?
N1 C25 C26 C31 -145.3(12) . . . . ?
N2 C9 C10 C11 -137.8(12) . . . . ?
N2 C9 C10 C15 41.0(18) . . . . ?
N2 C24 C25 C26 -159.3(12) . . . . ?
N2 C24 C25 N1 21.2(19) . . . . ?
N3 C40 C41 C42 160.3(14) . . . . ?
N3 C40 C41 N4 -14(2) . . . . ?
N3 C57 C58 C59 145.6(12) . . . . ?
N3 C57 C58 C63 -28.1(18) . . . . ?
N4 C41 C42 C43 143.9(14) . . . . ?
N4 C41 C42 C47 -34(2) . . . . ?
N4 C56 C57 C58 158.3(13) . . . . ?
N4 C56 C57 N3 -16(2) . . . . ?
O1 C1 C2 C3 16.3(19) . . . . ?
O1 C1 C2 C7 -165.8(12) . . . . ?
O1 C1 O2 Cd1 -0.9(12) . . . . ?
O1 C1 O2 Cd3 -109(2) . . . 2_576 ?
O2 C1 C2 C3 -161.5(11) . . . . ?
O2 C1 C2 C7 16.4(17) . . . . ?
O2 C1 O1 Cd1 0.9(12) . . . . ?
O3 C16 O4 Cd3 16(2) . . . 2_676 ?
O4 C16 O3 Cd1 -12(2) . . . 1_655 ?
O5 C17 C18 C19 -170.3(11) . . . . ?
O5 C17 C18 C23 11.9(18) . . . . ?
O5 C17 O6 Cd2 -9.6(13) . . . 1_654 ?
O6 C17 C18 C19 11.5(18) . . . . ?
O6 C17 C18 C23 -166.3(12) . . . . ?
O6 C17 O5 Cd2 8.8(12) . . . 1_654 ?
O7 C32 O8 Cd2 3.9(13) . . . 1_644 ?
O8 C32 O7 Cd2 -3.6(12) . . . 1_644 ?
O8 C32 O7 Cd3 91.1(13) . . . 1_644 ?
O9 C33 C34 C35 3.1(19) . . . . ?
O9 C33 C34 C39 -178.4(13) . . . . ?
O9 C33 O10 Cd1 4.3(13) . . . . ?
O9 C33 O10 Cd3 -92.1(13) . . . 2_576 ?
O10 C33 C34 C35 179.2(11) . . . . ?
O10 C33 C34 C39 -2.3(19) . . . . ?
O10 C33 O9 Cd1 -4.5(13) . . . . ?
O11 C48 O12 Cd1 -11.2(13) . . . 1_565 ?
O12 C48 O11 Cd1 11.7(14) . . . 1_565 ?
O13 C49 C50 C51 177.3(11) . . . . ?
O13 C49 C50 C55 -5.2(18) . . . . ?
O13 C49 O14 Cd2 30.3(19) . . . . ?
O14 C49 C50 C51 0.7(17) . . . . ?
O14 C49 C50 C55 178.2(11) . . . . ?
O14 C49 O13 Cd3 -17.2(19) . . . . ?
O15 C64 O16 Cd2 3.0(14) . . . 1_645 ?
O16 C64 O15 Cd2 -2.9(13) . . . 1_645 ?
O16 C64 O15 Cd3 104.8(19) . . . 1_645 ?
O17 C67 N5 C65 -173(4) . . . . ?
O17 C67 N5 C66 13(5) . . . . ?
O17A C66 N5 C65 -177(4) . . . . ?
O17A C66 N5 C67 -1(5) . . . . ?

_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
_database_code_depnum_ccdc_archive 'CCDC 2344303'
loop_
_audit_author_name
_audit_author_address
'Xiao-Ting Liu'
;Zhengzhou University
China
;
_audit_update_record             
;
2024-03-29 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 Cd N3 O4, C3 H7 N O'
_chemical_formula_sum            'C29 H23 Cd N4 O5'
_chemical_formula_weight         619.91
_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 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   9.8998(5)
_cell_length_b                   10.3818(5)
_cell_length_c                   13.7847(7)
_cell_angle_alpha                85.545(2)
_cell_angle_beta                 75.783(2)
_cell_angle_gamma                70.838(2)
_cell_volume                     1297.27(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      74.59
_cell_measurement_theta_min      4.51
_shelx_estimated_absorpt_T_max   0.599
_shelx_estimated_absorpt_T_min   0.435
_exptl_absorpt_coefficient_mu    7.143
_exptl_absorpt_correction_T_max  0.753816
_exptl_absorpt_correction_T_min  0.481437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 34648 reflections, Rint = 0.0643
 (30892 with I > 3sig(I), Rint = 0.0628)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5189
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.623
_diffrn_reflns_theta_min         3.307
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4926
_reflns_number_total             5189
_reflns_special_details          
;
 _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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.824
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.100
_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)+(0.0398P)²+2.8610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1053
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.614(4)
 0.386(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C29(H29)
3.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.6454(4) 0.1001(4) 0.8487(3) 0.0231(8) Uani 1 1 d . . . . .
C2 C 0.7218(4) 0.1780(4) 0.7694(3) 0.0216(8) Uani 1 1 d . . . . .
C3 C 0.6498(5) 0.2569(4) 0.7001(3) 0.0264(8) Uani 1 1 d . . . . .
H3 H 0.552920 0.259338 0.700417 0.032 Uiso 1 1 calc R . . . .
C4 C 0.7193(5) 0.3325(4) 0.6301(3) 0.0253(8) Uani 1 1 d . . . . .
H4 H 0.669109 0.387518 0.583297 0.030 Uiso 1 1 calc R . . . .
C5 C 0.8620(5) 0.3282(4) 0.6280(3) 0.0236(8) Uani 1 1 d . . . . .
C6 C 0.9355(5) 0.2463(4) 0.6962(3) 0.0255(8) Uani 1 1 d . . . . .
H6 H 1.034018 0.240622 0.693923 0.031 Uiso 1 1 calc R . . . .
C7 C 0.8650(5) 0.1729(4) 0.7676(3) 0.0258(8) Uani 1 1 d . . . . .
H7 H 0.914322 0.119179 0.815204 0.031 Uiso 1 1 calc R . . . .
C8 C 0.9365(5) 0.4137(4) 0.5579(3) 0.0246(8) Uani 1 1 d . . . . .
C9 C 1.0693(4) 0.5637(4) 0.5425(3) 0.0235(8) Uani 1 1 d . . . . .
C10 C 1.1359(5) 0.6356(4) 0.5980(3) 0.0242(8) Uani 1 1 d . . . . .
C11 C 1.0950(5) 0.7778(5) 0.5975(3) 0.0292(9) Uani 1 1 d . . . . .
H11 H 1.031238 0.829662 0.557030 0.035 Uiso 1 1 calc R . . . .
C12 C 1.1492(5) 0.8433(5) 0.6571(4) 0.0314(9) Uani 1 1 d . . . . .
H12 H 1.121757 0.940011 0.656870 0.038 Uiso 1 1 calc R . . . .
C13 C 1.2421(5) 0.7685(5) 0.7165(3) 0.0274(9) Uani 1 1 d . . . . .
C14 C 1.2845(5) 0.6266(5) 0.7151(3) 0.0287(9) Uani 1 1 d . . . . .
H14 H 1.348686 0.574390 0.755164 0.034 Uiso 1 1 calc R . . . .
C15 C 1.2326(5) 0.5614(4) 0.6549(3) 0.0265(9) Uani 1 1 d . . . . .
H15 H 1.264089 0.464632 0.652828 0.032 Uiso 1 1 calc R . . . .
C16 C 1.2964(5) 0.8384(5) 0.7828(3) 0.0305(9) Uani 1 1 d . . . . .
C17 C 0.1988(5) 0.2499(5) 0.8534(4) 0.0331(10) Uani 1 1 d . . . . .
H17 H 0.286594 0.233843 0.802229 0.040 Uiso 1 1 calc R . . . .
C18 C 0.0825(5) 0.3686(5) 0.8500(4) 0.0335(10) Uani 1 1 d . . . . .
H18 H 0.092482 0.431753 0.797136 0.040 Uiso 1 1 calc R . . . .
C19 C -0.0466(5) 0.3956(4) 0.9221(3) 0.0260(8) Uani 1 1 d . . . . .
C20 C -0.0542(6) 0.2978(5) 0.9963(4) 0.0426(13) Uani 1 1 d . . . . .
H20 H -0.141603 0.310244 1.047337 0.051 Uiso 1 1 calc R . . . .
C21 C 0.0657(5) 0.1829(5) 0.9955(4) 0.0393(12) Uani 1 1 d . . . . .
H21 H 0.058160 0.117984 1.047366 0.047 Uiso 1 1 calc R . . . .
C22 C -0.1723(5) 0.5221(4) 0.9200(3) 0.0271(9) Uani 1 1 d . . . . .
C23 C -0.1562(6) 0.6280(5) 0.8540(4) 0.0385(11) Uani 1 1 d . . . . .
H23 H -0.065103 0.618546 0.807350 0.046 Uiso 1 1 calc R . . . .
C24 C -0.2730(5) 0.7461(5) 0.8568(4) 0.0361(10) Uani 1 1 d . . . . .
H24 H -0.259080 0.817031 0.811525 0.043 Uiso 1 1 calc R . . . .
C25 C -0.4214(5) 0.6649(4) 0.9809(4) 0.0326(10) Uani 1 1 d . . . . .
H25 H -0.514867 0.676158 1.024997 0.039 Uiso 1 1 calc R . . . .
C26 C -0.3089(5) 0.5426(4) 0.9841(4) 0.0338(10) Uani 1 1 d . . . . .
H26 H -0.326126 0.473593 1.030136 0.041 Uiso 1 1 calc R . . . .
Cd1 Cd 0.38993(3) -0.04164(2) 0.91092(2) 0.01793(11) Uani 1 1 d . . . . .
N1 N 1.0075(4) 0.4778(4) 0.5995(3) 0.0246(7) Uani 1 1 d . . . . .
N2 N 0.1918(4) 0.1577(3) 0.9260(3) 0.0251(7) Uani 1 1 d . . . . .
N3 N -0.4049(4) 0.7668(3) 0.9195(3) 0.0259(7) Uani 1 1 d . . . . .
O1 O 0.5327(3) 0.0807(3) 0.8329(2) 0.0285(6) Uani 1 1 d . . . . .
O2 O 0.6991(3) 0.0598(3) 0.9237(2) 0.0273(6) Uani 1 1 d . . . . .
O3 O 1.3190(4) 0.9484(4) 0.7552(3) 0.0432(9) Uani 1 1 d . . . . .
O4 O 1.3169(4) 0.7833(4) 0.8646(2) 0.0377(8) Uani 1 1 d . . . . .
C27 C 1.3509(9) 0.2647(7) 0.4007(5) 0.071(2) Uani 1 1 d . . . . .
H27A H 1.370406 0.329880 0.438711 0.107 Uiso 1 1 calc GR . . . .
H27B H 1.259837 0.309288 0.378472 0.107 Uiso 1 1 calc GR . . . .
H27C H 1.432816 0.232858 0.342229 0.107 Uiso 1 1 calc GR . . . .
C28 C 1.3240(8) 0.0357(7) 0.4164(6) 0.0627(17) Uani 1 1 d . . . . .
H28A H 1.318096 -0.036633 0.465711 0.094 Uiso 1 1 calc GR . . . .
H28B H 1.410614 0.001033 0.361374 0.094 Uiso 1 1 calc GR . . . .
H28C H 1.235174 0.065332 0.390042 0.094 Uiso 1 1 calc GR . . . .
C29 C 1.3366(7) 0.1493(6) 0.5611(5) 0.0492(14) Uani 1 1 d . . . . .
H29 H 1.326013 0.071435 0.599200 0.059 Uiso 1 1 calc R . . . .
N4 N 1.3357(6) 0.1500(5) 0.4635(4) 0.0512(12) Uani 1 1 d . . . . .
O5 O 1.3498(6) 0.2405(5) 0.6039(4) 0.0647(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.509(5) . ?
C1 O1 1.267(5) . ?
C1 O2 1.258(5) . ?
C2 C3 1.387(6) . ?
C2 C7 1.395(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(6) . ?
C5 C6 1.394(6) . ?
C5 C8 1.487(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(6) 2_766 ?
C8 N1 1.352(5) . ?
C9 C10 1.495(5) . ?
C9 N1 1.342(5) . ?
C10 C11 1.397(6) . ?
C10 C15 1.384(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.403(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(7) . ?
C13 C14 1.394(6) . ?
C13 C16 1.499(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(6) . ?
C15 H15 0.9500 . ?
C16 Cd1 2.726(5) 1_665 ?
C16 O3 1.249(6) . ?
C16 O4 1.256(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(6) . ?
C17 N2 1.335(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(6) . ?
C19 C20 1.391(6) . ?
C19 C22 1.488(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(7) . ?
C21 H21 0.9500 . ?
C21 N2 1.336(6) . ?
C22 C23 1.396(6) . ?
C22 C26 1.381(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(7) . ?
C24 H24 0.9500 . ?
C24 N3 1.337(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(6) . ?
C25 N3 1.330(6) . ?
C26 H26 0.9500 . ?
Cd1 N2 2.319(3) . ?
Cd1 N3 2.350(3) 1_645 ?
Cd1 O1 2.233(3) . ?
Cd1 O2 2.251(3) 2_657 ?
Cd1 O3 2.436(4) 1_445 ?
Cd1 O4 2.346(3) 1_445 ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 N4 1.444(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 N4 1.445(8) . ?
C29 H29 0.9500 . ?
C29 N4 1.347(8) . ?
C29 O5 1.213(7) . ?

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 C1 C2 116.5(4) . . ?
O2 C1 C2 117.6(4) . . ?
O2 C1 O1 126.0(4) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 C7 119.8(3) . . ?
C7 C2 C1 119.5(4) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 C8 121.9(4) . . ?
C6 C5 C8 118.6(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.1(4) . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C5 125.0(4) 2_766 . ?
N1 C8 C5 114.9(4) . . ?
N1 C8 C9 120.0(4) . 2_766 ?
C8 C9 C10 124.6(4) 2_766 . ?
N1 C9 C8 121.6(4) . 2_766 ?
N1 C9 C10 113.7(4) . . ?
C11 C10 C9 120.5(4) . . ?
C15 C10 C9 119.9(4) . . ?
C15 C10 C11 119.5(4) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 C16 120.9(4) . . ?
C14 C13 C16 119.7(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 121.0(4) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C13 C16 Cd1 177.2(3) . 1_665 ?
O3 C16 C13 119.3(4) . . ?
O3 C16 Cd1 63.3(3) . 1_665 ?
O3 C16 O4 122.5(4) . . ?
O4 C16 C13 118.2(4) . . ?
O4 C16 Cd1 59.2(2) . 1_665 ?
C18 C17 H17 118.8 . . ?
N2 C17 H17 118.8 . . ?
N2 C17 C18 122.5(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 116.5(4) . . ?
C18 C19 C22 121.6(4) . . ?
C20 C19 C22 121.9(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 118.2 . . ?
N2 C21 C20 123.6(4) . . ?
N2 C21 H21 118.2 . . ?
C23 C22 C19 121.1(4) . . ?
C26 C22 C19 122.3(4) . . ?
C26 C22 C23 116.7(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 118.1 . . ?
N3 C24 C23 123.8(4) . . ?
N3 C24 H24 118.1 . . ?
C26 C25 H25 118.3 . . ?
N3 C25 H25 118.3 . . ?
N3 C25 C26 123.5(4) . . ?
C22 C26 C25 119.8(4) . . ?
C22 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
N2 Cd1 C16 94.14(14) . 1_445 ?
N2 Cd1 N3 170.96(13) . 1_645 ?
N2 Cd1 O3 80.23(13) . 1_445 ?
N2 Cd1 O4 107.75(13) . 1_445 ?
N3 Cd1 C16 94.33(13) 1_645 1_445 ?
N3 Cd1 O3 108.80(13) 1_645 1_445 ?
O1 Cd1 C16 113.18(12) . 1_445 ?
O1 Cd1 N2 87.64(12) . . ?
O1 Cd1 N3 91.90(12) . 1_645 ?
O1 Cd1 O2 128.48(11) . 2_657 ?
O1 Cd1 O3 89.15(11) . 1_445 ?
O1 Cd1 O4 135.42(12) . 1_445 ?
O2 Cd1 C16 118.07(12) 2_657 1_445 ?
O2 Cd1 N2 83.90(12) 2_657 . ?
O2 Cd1 N3 89.34(12) 2_657 1_645 ?
O2 Cd1 O3 138.36(12) 2_657 1_445 ?
O2 Cd1 O4 95.23(11) 2_657 1_445 ?
O3 Cd1 C16 27.27(13) 1_445 1_445 ?
O4 Cd1 C16 27.37(13) 1_445 1_445 ?
O4 Cd1 N3 78.78(13) 1_445 1_645 ?
O4 Cd1 O3 54.63(12) 1_445 1_445 ?
C9 N1 C8 118.4(4) . . ?
C17 N2 C21 116.9(4) . . ?
C17 N2 Cd1 117.1(3) . . ?
C21 N2 Cd1 125.7(3) . . ?
C24 N3 Cd1 123.2(3) . 1_465 ?
C25 N3 C24 116.6(4) . . ?
C25 N3 Cd1 119.7(3) . 1_465 ?
C1 O1 Cd1 133.4(3) . . ?
C1 O2 Cd1 136.1(3) . 2_657 ?
C16 O3 Cd1 89.4(3) . 1_665 ?
C16 O4 Cd1 93.4(3) . 1_665 ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
N4 C29 H29 117.6 . . ?
O5 C29 H29 117.6 . . ?
O5 C29 N4 124.9(6) . . ?
C27 N4 C28 117.1(6) . . ?
C29 N4 C27 120.8(6) . . ?
C29 N4 C28 122.0(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C17 H17 O1 0.95 2.55 3.146(5) 121.0 . yes
C17 H17 O5 0.95 2.65 3.392(7) 135.2 1_455 yes
C20 H20 O4 0.95 2.31 3.144(6) 146.9 2_667 yes
C21 H21 O2 0.95 2.60 3.162(5) 117.8 2_657 yes
C29 H29 O3 0.95 2.41 3.268(7) 149.8 1_545 yes

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
C1 C2 C3 C4 177.4(4) . . . . ?
C1 C2 C7 C6 -178.7(4) . . . . ?
C2 C1 O1 Cd1 172.6(3) . . . . ?
C2 C1 O2 Cd1 141.7(3) . . . 2_657 ?
C2 C3 C4 C5 0.9(7) . . . . ?
C3 C2 C7 C6 -0.2(6) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C3 C4 C5 C8 -176.5(4) . . . . ?
C4 C5 C6 C7 -1.9(6) . . . . ?
C4 C5 C8 C9 -42.0(6) . . . 2_766 ?
C4 C5 C8 N1 134.5(4) . . . . ?
C5 C6 C7 C2 1.8(7) . . . . ?
C5 C8 N1 C9 -175.8(4) . . . . ?
C6 C5 C8 C9 140.9(5) . . . 2_766 ?
C6 C5 C8 N1 -42.6(6) . . . . ?
C7 C2 C3 C4 -1.1(6) . . . . ?
C8 C5 C6 C7 175.2(4) . . . . ?
C8 C9 C10 C11 51.5(6) 2_766 . . . ?
C8 C9 C10 C15 -132.0(5) 2_766 . . . ?
C8 C9 N1 C8 -0.9(7) 2_766 . . . ?
C9 C8 N1 C9 0.9(7) 2_766 . . . ?
C9 C10 C11 C12 174.4(4) . . . . ?
C9 C10 C15 C14 -173.5(4) . . . . ?
C10 C9 N1 C8 176.2(4) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C11 C10 C15 C14 3.0(6) . . . . ?
C11 C12 C13 C14 1.3(7) . . . . ?
C11 C12 C13 C16 -178.1(4) . . . . ?
C12 C13 C14 C15 -0.4(7) . . . . ?
C12 C13 C16 O3 -33.2(6) . . . . ?
C12 C13 C16 O4 146.5(5) . . . . ?
C13 C14 C15 C10 -1.8(7) . . . . ?
C13 C16 O3 Cd1 178.9(4) . . . 1_665 ?
C13 C16 O4 Cd1 -178.9(3) . . . 1_665 ?
C14 C13 C16 O3 147.3(5) . . . . ?
C14 C13 C16 O4 -32.9(6) . . . . ?
C15 C10 C11 C12 -2.0(6) . . . . ?
C16 C13 C14 C15 179.0(4) . . . . ?
C17 C18 C19 C20 -0.9(8) . . . . ?
C17 C18 C19 C22 179.9(5) . . . . ?
C18 C17 N2 C21 1.2(8) . . . . ?
C18 C17 N2 Cd1 175.0(4) . . . . ?
C18 C19 C20 C21 1.3(8) . . . . ?
C18 C19 C22 C23 -10.2(7) . . . . ?
C18 C19 C22 C26 171.4(5) . . . . ?
C19 C20 C21 N2 -0.6(9) . . . . ?
C19 C22 C23 C24 -177.3(5) . . . . ?
C19 C22 C26 C25 178.0(4) . . . . ?
C20 C19 C22 C23 170.7(5) . . . . ?
C20 C19 C22 C26 -7.7(7) . . . . ?
C20 C21 N2 C17 -0.7(8) . . . . ?
C20 C21 N2 Cd1 -173.9(4) . . . . ?
C22 C19 C20 C21 -179.4(5) . . . . ?
C22 C23 C24 N3 -0.6(9) . . . . ?
C23 C22 C26 C25 -0.5(7) . . . . ?
C23 C24 N3 C25 -0.9(8) . . . . ?
C23 C24 N3 Cd1 -172.9(4) . . . 1_465 ?
C26 C22 C23 C24 1.2(8) . . . . ?
C26 C25 N3 C24 1.6(7) . . . . ?
C26 C25 N3 Cd1 173.9(4) . . . 1_465 ?
N1 C9 C10 C11 -125.5(4) . . . . ?
N1 C9 C10 C15 51.0(5) . . . . ?
N2 C17 C18 C19 -0.4(8) . . . . ?
N3 C25 C26 C22 -1.0(8) . . . . ?
O1 C1 C2 C3 18.2(6) . . . . ?
O1 C1 C2 C7 -163.3(4) . . . . ?
O1 C1 O2 Cd1 -38.7(6) . . . 2_657 ?
O2 C1 C2 C3 -162.1(4) . . . . ?
O2 C1 C2 C7 16.4(6) . . . . ?
O2 C1 O1 Cd1 -7.0(7) . . . . ?
O3 C16 O4 Cd1 0.9(5) . . . 1_665 ?
O4 C16 O3 Cd1 -0.9(5) . . . 1_665 ?
O5 C29 N4 C27 -0.1(10) . . . . ?
O5 C29 N4 C28 178.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.614(4)
2 0.386(4)

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2344306'
loop_
_audit_author_name
_audit_author_address
'Xiao-Ting Liu'
;Zhengzhou University
China
;
_audit_update_record             
;
2024-03-29 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C192 H128 Cd8 N16 O40), 4(C3 H7 N O)'
_chemical_formula_sum            'C108 H92 Cd4 N12 O24'
_chemical_formula_weight         2391.53
_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 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   26.0598(6)
_cell_length_b                   8.2468(2)
_cell_length_c                   22.9568(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.4870(10)
_cell_angle_gamma                90
_cell_volume                     4924.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      74.20
_cell_measurement_theta_min      3.80
_shelx_estimated_absorpt_T_max   0.345
_shelx_estimated_absorpt_T_min   0.289
_exptl_absorpt_coefficient_mu    7.519
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1073 before and 0.0666 after correction. The Ratio of minimum to maximum transmission is 0.6264. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31275
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.356
_diffrn_reflns_theta_min         3.398
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4810
_reflns_number_total             4978
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.502
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+8.7941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0734
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-H5A = O5-H5B
 0.85 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C27(H27)
3.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_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
C1 C 0.37204(8) 0.5507(3) 0.38608(10) 0.0218(5) Uani 1 1 d . . . . .
C2 C 0.34563(8) 0.6955(3) 0.41088(11) 0.0203(5) Uani 1 1 d . . . . .
C3 C 0.32816(9) 0.6886(3) 0.46703(11) 0.0218(5) Uani 1 1 d . . . . .
H3 H 0.331037 0.590450 0.488618 0.026 Uiso 1 1 calc R . . . .
C4 C 0.30657(9) 0.8246(3) 0.49159(10) 0.0204(5) Uani 1 1 d . . . . .
H4 H 0.295245 0.819183 0.530101 0.024 Uiso 1 1 calc R . . . .
C5 C 0.30140(8) 0.9695(3) 0.45995(10) 0.0184(4) Uani 1 1 d . . . . .
C6 C 0.31781(8) 0.9743(3) 0.40305(10) 0.0208(4) Uani 1 1 d . . . . .
H6 H 0.313604 1.071035 0.380780 0.025 Uiso 1 1 calc R . . . .
C7 C 0.34014(9) 0.8395(3) 0.37882(10) 0.0216(4) Uani 1 1 d . . . . .
H7 H 0.351733 0.844900 0.340420 0.026 Uiso 1 1 calc R . . . .
C8 C 0.27618(8) 1.1161(3) 0.48313(10) 0.0181(4) Uani 1 1 d . . . . .
C9 C 0.22355(8) 1.3362(3) 0.45816(10) 0.0190(4) Uani 1 1 d . . . . .
C10 C 0.19535(8) 1.4189(3) 0.40814(10) 0.0193(4) Uani 1 1 d . . . . .
C11 C 0.22266(8) 1.4653(3) 0.36049(11) 0.0259(5) Uani 1 1 d . . . . .
H11 H 0.258557 1.445053 0.360680 0.031 Uiso 1 1 calc R . . . .
C12 C 0.19771(9) 1.5410(3) 0.31287(11) 0.0267(5) Uani 1 1 d . . . . .
H12 H 0.216637 1.573153 0.280721 0.032 Uiso 1 1 calc R . . . .
C13 C 0.14500(8) 1.5700(3) 0.31191(10) 0.0204(4) Uani 1 1 d . . . . .
C14 C 0.11736(8) 1.5208(3) 0.35859(10) 0.0209(4) Uani 1 1 d . . . . .
H14 H 0.081283 1.538051 0.357749 0.025 Uiso 1 1 calc R . . . .
C15 C 0.14254(8) 1.4461(3) 0.40667(10) 0.0208(4) Uani 1 1 d . . . . .
H15 H 0.123542 1.413424 0.438694 0.025 Uiso 1 1 calc R . . . .
C16 C 0.11963(9) 1.6566(3) 0.26029(10) 0.0219(4) Uani 1 1 d . . . . .
C17 C 0.43454(8) 0.0702(3) 0.44281(10) 0.0218(4) Uani 1 1 d . . . . .
H17 H 0.417343 0.153067 0.462743 0.026 Uiso 1 1 calc R . . . .
C18 C 0.44731(8) -0.0719(3) 0.47222(10) 0.0223(4) Uani 1 1 d . . . . .
H18 H 0.439184 -0.084731 0.511741 0.027 Uiso 1 1 calc R . . . .
C19 C 0.47211(8) -0.1962(3) 0.44388(11) 0.0210(5) Uani 1 1 d . . . . .
C20 C 0.48312(9) -0.1691(3) 0.38616(11) 0.0242(5) Uani 1 1 d . . . . .
H20 H 0.500087 -0.250151 0.365072 0.029 Uiso 1 1 calc R . . . .
C21 C 0.46924(9) -0.0237(3) 0.35958(11) 0.0256(5) Uani 1 1 d . . . . .
H21 H 0.476862 -0.007529 0.320052 0.031 Uiso 1 1 calc R . . . .
C22 C 0.48650(8) -0.3510(3) 0.47311(10) 0.0213(4) Uani 1 1 d . . . . .
C23 C 0.45923(9) -0.4110(3) 0.51877(11) 0.0249(5) Uani 1 1 d . . . . .
H23 H 0.431256 -0.350411 0.532113 0.030 Uiso 1 1 calc R . . . .
C24 C 0.47226(9) -0.5579(3) 0.54506(11) 0.0250(5) Uani 1 1 d . . . . .
H24 H 0.452870 -0.597094 0.575847 0.030 Uiso 1 1 calc R . . . .
Cd1 Cd 0.42218(2) 0.31573(2) 0.33436(2) 0.01812(7) Uani 1 1 d . . . . .
N1 N 0.44551(7) 0.0954(2) 0.38721(9) 0.0219(4) Uani 1 1 d . . . . .
N2 N 0.24975(7) 1.2048(2) 0.44242(8) 0.0191(4) Uani 1 1 d . . . . .
O1 O 0.39327(7) 0.5692(2) 0.33839(8) 0.0293(4) Uani 1 1 d . . . . .
O2 O 0.37299(7) 0.4193(2) 0.41300(8) 0.0319(4) Uani 1 1 d . . . . .
O3 O 0.07210(7) 1.6883(2) 0.25953(8) 0.0273(4) Uani 1 1 d . . . . .
O4 O 0.14666(7) 1.6959(2) 0.21908(8) 0.0321(4) Uani 1 1 d . . . . .
O5 O 0.50750(7) 0.3645(3) 0.32554(9) 0.0353(4) Uani 1 1 d D . . . .
H5A H 0.5227(13) 0.455(2) 0.3238(17) 0.050(10) Uiso 1 1 d D . . . .
H5B H 0.5234(14) 0.300(4) 0.3042(15) 0.057(12) Uiso 1 1 d D . . . .
C25 C 0.70009(12) 0.5654(5) 0.28601(16) 0.0535(9) Uani 1 1 d . . . . .
H25A H 0.694246 0.629773 0.250354 0.080 Uiso 1 1 calc GR . . . .
H25B H 0.709809 0.454658 0.275747 0.080 Uiso 1 1 calc GR . . . .
H25C H 0.727790 0.614519 0.310850 0.080 Uiso 1 1 calc GR . . . .
C26 C 0.65392(14) 0.4744(4) 0.37217(16) 0.0493(8) Uani 1 1 d . . . . .
H26A H 0.650802 0.551675 0.404200 0.074 Uiso 1 1 calc GR . . . .
H26B H 0.686400 0.415030 0.377968 0.074 Uiso 1 1 calc GR . . . .
H26C H 0.625152 0.397772 0.371473 0.074 Uiso 1 1 calc GR . . . .
C27 C 0.61066(11) 0.6332(4) 0.29645(13) 0.0377(6) Uani 1 1 d . . . . .
H27 H 0.612085 0.690692 0.260721 0.045 Uiso 1 1 calc R . . . .
N3 N 0.65304(9) 0.5611(3) 0.31745(11) 0.0392(6) Uani 1 1 d . . . . .
O6 O 0.56931(8) 0.6313(3) 0.31995(10) 0.0444(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.507(3) . ?
C1 Cd1 2.657(2) . ?
C1 O1 1.266(3) . ?
C1 O2 1.247(3) . ?
C2 C3 1.394(4) . ?
C2 C7 1.400(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(3) . ?
C5 C6 1.399(3) . ?
C5 C8 1.490(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(3) 7_576 ?
C8 N2 1.343(3) . ?
C9 C10 1.490(3) . ?
C9 N2 1.342(3) . ?
C10 C11 1.395(3) . ?
C10 C15 1.393(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(3) . ?
C13 C14 1.388(3) . ?
C13 C16 1.502(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(3) . ?
C15 H15 0.9500 . ?
C16 Cd1 2.710(2) 4_565 ?
C16 O3 1.265(3) . ?
C16 O4 1.256(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C17 N1 1.341(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(3) . ?
C19 C20 1.391(4) . ?
C19 C22 1.480(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(3) . ?
C21 H21 0.9500 . ?
C21 N1 1.341(3) . ?
C22 C23 1.393(3) . ?
C22 C24 1.396(3) 5_646 ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
Cd1 N1 2.2478(19) . ?
Cd1 O1 2.2256(17) . ?
Cd1 O2 2.4320(17) . ?
Cd1 O3 2.4108(17) 4_535 ?
Cd1 O4 2.3307(18) 4_535 ?
Cd1 O5 2.2804(18) . ?
O5 H5A 0.844(10) . ?
O5 H5B 0.847(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 N3 1.460(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 N3 1.444(4) . ?
C27 H27 0.9500 . ?
C27 N3 1.320(4) . ?
C27 O6 1.234(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
C2 C1 Cd1 174.20(18) . . ?
O1 C1 C2 117.7(2) . . ?
O1 C1 Cd1 56.52(11) . . ?
O2 C1 C2 119.8(2) . . ?
O2 C1 Cd1 65.94(12) . . ?
O2 C1 O1 122.5(2) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 C7 119.4(2) . . ?
C7 C2 C1 120.5(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C8 122.5(2) . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 C8 118.5(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.1(2) . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C5 126.4(2) 7_576 . ?
N2 C8 C5 114.32(19) . . ?
N2 C8 C9 119.2(2) . 7_576 ?
C8 C9 C10 125.8(2) 7_576 . ?
N2 C9 C8 120.8(2) . 7_576 ?
N2 C9 C10 113.4(2) . . ?
C11 C10 C9 118.60(19) . . ?
C15 C10 C9 122.2(2) . . ?
C15 C10 C11 119.2(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C16 118.7(2) . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 C16 121.6(2) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 120.5(2) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C13 C16 Cd1 177.60(17) . 4_565 ?
O3 C16 C13 119.5(2) . . ?
O3 C16 Cd1 62.83(12) . 4_565 ?
O4 C16 C13 118.5(2) . . ?
O4 C16 Cd1 59.18(12) . 4_565 ?
O4 C16 O3 122.0(2) . . ?
C18 C17 H17 118.7 . . ?
N1 C17 H17 118.7 . . ?
N1 C17 C18 122.5(2) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C22 122.3(2) . . ?
C20 C19 C18 117.1(2) . . ?
C20 C19 C22 120.6(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 118.6 . . ?
N1 C21 C20 122.8(2) . . ?
N1 C21 H21 118.6 . . ?
C23 C22 C19 121.4(2) . . ?
C23 C22 C24 118.1(2) . 5_646 ?
C24 C22 C19 120.5(2) 5_646 . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C24 H24 119.6 5_646 . ?
C23 C24 C22 120.8(2) . 5_646 ?
C23 C24 H24 119.6 . . ?
C1 Cd1 C16 121.79(7) . 4_535 ?
N1 Cd1 C1 118.20(7) . . ?
N1 Cd1 C16 97.11(7) . 4_535 ?
N1 Cd1 O2 91.19(6) . . ?
N1 Cd1 O3 95.78(7) . 4_535 ?
N1 Cd1 O4 96.63(7) . 4_535 ?
N1 Cd1 O5 87.55(8) . . ?
O1 Cd1 C1 28.31(7) . . ?
O1 Cd1 C16 111.56(7) . 4_535 ?
O1 Cd1 N1 144.86(7) . . ?
O1 Cd1 O2 56.23(6) . . ?
O1 Cd1 O3 119.09(6) . 4_535 ?
O1 Cd1 O4 99.70(7) . 4_535 ?
O1 Cd1 O5 99.94(7) . . ?
O2 Cd1 C1 27.91(7) . . ?
O2 Cd1 C16 124.13(7) . 4_535 ?
O3 Cd1 C1 140.92(7) 4_535 . ?
O3 Cd1 C16 27.83(7) 4_535 4_535 ?
O3 Cd1 O2 151.76(6) 4_535 . ?
O4 Cd1 C1 99.25(6) 4_535 . ?
O4 Cd1 C16 27.56(7) 4_535 4_535 ?
O4 Cd1 O2 96.67(6) 4_535 . ?
O4 Cd1 O3 55.39(6) 4_535 4_535 ?
O5 Cd1 C1 114.82(7) . . ?
O5 Cd1 C16 111.15(7) . 4_535 ?
O5 Cd1 O2 124.39(7) . . ?
O5 Cd1 O3 83.32(6) . 4_535 ?
O5 Cd1 O4 138.70(7) . 4_535 ?
C17 N1 Cd1 124.95(15) . . ?
C21 N1 C17 117.9(2) . . ?
C21 N1 Cd1 117.02(16) . . ?
C9 N2 C8 120.0(2) . . ?
C1 O1 Cd1 95.16(14) . . ?
C1 O2 Cd1 86.15(14) . . ?
C16 O3 Cd1 89.35(14) . 4_565 ?
C16 O4 Cd1 93.26(14) . 4_565 ?
Cd1 O5 H5A 128(3) . . ?
Cd1 O5 H5B 117(3) . . ?
H5A O5 H5B 106(4) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
N3 C27 H27 117.7 . . ?
O6 C27 H27 117.7 . . ?
O6 C27 N3 124.6(3) . . ?
C26 N3 C25 118.2(3) . . ?
C27 N3 C25 121.2(3) . . ?
C27 N3 C26 120.6(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C20 H20 O6 0.95 2.35 3.237(3) 155.8 1_545 yes
O5 H5A O6 0.844(10) 1.904(13) 2.735(3) 168(4) . yes
O5 H5B O3 0.847(10) 1.917(14) 2.748(3) 167(4) 3_535 yes
C27 H27 O1 0.95 2.48 3.136(3) 126.0 2_655 yes

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
C1 C2 C3 C4 176.1(2) . . . . ?
C1 C2 C7 C6 -177.1(2) . . . . ?
C2 C1 O1 Cd1 179.04(16) . . . . ?
C2 C1 O2 Cd1 -179.01(18) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C3 C2 C7 C6 0.4(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C3 C4 C5 C8 176.9(2) . . . . ?
C4 C5 C6 C7 -1.8(3) . . . . ?
C4 C5 C8 C9 32.4(3) . . . 7_576 ?
C4 C5 C8 N2 -145.5(2) . . . . ?
C5 C6 C7 C2 1.2(3) . . . . ?
C5 C8 N2 C9 177.26(19) . . . . ?
C6 C5 C8 C9 -151.4(2) . . . 7_576 ?
C6 C5 C8 N2 30.8(3) . . . . ?
C7 C2 C3 C4 -1.5(4) . . . . ?
C8 C5 C6 C7 -178.1(2) . . . . ?
C8 C9 C10 C11 126.5(3) 7_576 . . . ?
C8 C9 C10 C15 -55.8(3) 7_576 . . . ?
C8 C9 N2 C8 0.7(4) 7_576 . . . ?
C9 C8 N2 C9 -0.7(3) 7_576 . . . ?
C9 C10 C11 C12 179.3(2) . . . . ?
C9 C10 C15 C14 -178.7(2) . . . . ?
C10 C9 N2 C8 -178.67(19) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C11 C10 C15 C14 -0.9(3) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C11 C12 C13 C16 178.3(2) . . . . ?
C12 C13 C14 C15 1.5(4) . . . . ?
C12 C13 C16 O3 -177.9(2) . . . . ?
C12 C13 C16 O4 1.9(3) . . . . ?
C13 C14 C15 C10 -0.6(3) . . . . ?
C13 C16 O3 Cd1 179.41(19) . . . 4_565 ?
C13 C16 O4 Cd1 -179.40(18) . . . 4_565 ?
C14 C13 C16 O3 1.2(3) . . . . ?
C14 C13 C16 O4 -179.0(2) . . . . ?
C15 C10 C11 C12 1.5(4) . . . . ?
C16 C13 C14 C15 -177.7(2) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C17 C18 C19 C22 -179.8(2) . . . . ?
C18 C17 N1 C21 0.8(3) . . . . ?
C18 C17 N1 Cd1 176.20(16) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C18 C19 C22 C23 27.3(3) . . . . ?
C18 C19 C22 C24 -153.4(2) . . . 5_646 ?
C19 C20 C21 N1 0.4(4) . . . . ?
C19 C22 C23 C24 178.6(2) . . . . ?
C20 C19 C22 C23 -152.8(2) . . . . ?
C20 C19 C22 C24 26.5(3) . . . 5_646 ?
C20 C21 N1 C17 -0.7(3) . . . . ?
C20 C21 N1 Cd1 -176.45(19) . . . . ?
C22 C19 C20 C21 179.9(2) . . . . ?
C22 C23 C24 C22 0.7(4) . . . 5_646 ?
C24 C22 C23 C24 -0.7(4) 5_646 . . . ?
N1 C17 C18 C19 -0.6(3) . . . . ?
N2 C9 C10 C11 -54.2(3) . . . . ?
N2 C9 C10 C15 123.6(2) . . . . ?
O1 C1 C2 C3 -170.8(2) . . . . ?
O1 C1 C2 C7 6.8(3) . . . . ?
O1 C1 O2 Cd1 -0.1(2) . . . . ?
O2 C1 C2 C3 8.2(3) . . . . ?
O2 C1 C2 C7 -174.2(2) . . . . ?
O2 C1 O1 Cd1 0.1(2) . . . . ?
O3 C16 O4 Cd1 0.4(2) . . . 4_565 ?
O4 C16 O3 Cd1 -0.4(2) . . . 4_565 ?
O6 C27 N3 C25 178.2(3) . . . . ?
O6 C27 N3 C26 -1.3(4) . . . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 2344305'
loop_
_audit_author_name
_audit_author_address
'Xiao-Ting Liu'
;Zhengzhou University
China
;
_audit_update_record             
;
2024-03-29 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C176 H128 Cd8 N16 O40), 4(C3 H7 N O)'
_chemical_formula_sum            'C100 H92 Cd4 N12 O24'
_chemical_formula_weight         2295.45
_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 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   26.2410(8)
_cell_length_b                   7.6898(2)
_cell_length_c                   23.0522(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.710(3)
_cell_angle_gamma                90
_cell_volume                     4649.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8050
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.12
_cell_measurement_theta_min      3.37
_shelx_estimated_absorpt_T_max   0.569
_shelx_estimated_absorpt_T_min   0.449
_exptl_absorpt_coefficient_mu    7.933
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1163 before and 0.0788 after correction. The Ratio of minimum to maximum transmission is 0.7146. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27449
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.116
_diffrn_reflns_theta_min         3.370
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3758
_reflns_number_total             4573
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4573
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.046
_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)+(0.0425P)²+14.1436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1047
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(H25)=Sof(O6A)=1-FVAR(1)
 Sof(H24)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(O6)=FVAR(1)
3.a Riding coordinates:
 O5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25)
3.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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
C1 C 0.37756(17) 0.4917(6) 0.3979(2) 0.0275(9) Uani 1 1 d . . . . .
C2 C 0.34952(16) 0.6457(5) 0.42093(19) 0.0237(8) Uani 1 1 d . . . . .
C3 C 0.33276(16) 0.6493(5) 0.4776(2) 0.0243(8) Uani 1 1 d . . . . .
H3 H 0.337455 0.549561 0.501529 0.029 Uiso 1 1 calc R . . . .
C4 C 0.30939(15) 0.7952(5) 0.50002(18) 0.0221(8) Uani 1 1 d . . . . .
H4 H 0.298340 0.794859 0.538887 0.027 Uiso 1 1 calc R . . . .
C5 C 0.30202(15) 0.9437(5) 0.46518(18) 0.0202(8) Uani 1 1 d . . . . .
C6 C 0.31752(16) 0.9395(5) 0.40757(19) 0.0230(8) Uani 1 1 d . . . . .
H6 H 0.311689 1.037334 0.383097 0.028 Uiso 1 1 calc R . . . .
C7 C 0.34146(16) 0.7924(6) 0.38606(19) 0.0249(8) Uani 1 1 d . . . . .
H7 H 0.352463 0.791693 0.347168 0.030 Uiso 1 1 calc R . . . .
C8 C 0.27610(15) 1.1032(5) 0.48565(18) 0.0196(8) Uani 1 1 d . . . . .
C9 C 0.22396(16) 1.3314(6) 0.45720(18) 0.0236(8) Uani 1 1 d . . . . .
C10 C 0.19546(16) 1.4108(5) 0.40656(17) 0.0213(8) Uani 1 1 d . . . . .
C11 C 0.14256(17) 1.4278(6) 0.40560(18) 0.0247(9) Uani 1 1 d . . . . .
H11 H 0.123904 1.396542 0.438713 0.030 Uiso 1 1 calc R . . . .
C12 C 0.11704(17) 1.4908(6) 0.35603(19) 0.0242(8) Uani 1 1 d . . . . .
H12 H 0.081002 1.502783 0.355691 0.029 Uiso 1 1 calc R . . . .
C13 C 0.14365(16) 1.5363(5) 0.30718(18) 0.0222(8) Uani 1 1 d . . . . .
C14 C 0.19633(18) 1.5159(6) 0.3080(2) 0.0299(10) Uani 1 1 d . . . . .
H14 H 0.214728 1.544305 0.274383 0.036 Uiso 1 1 calc R . . . .
C15 C 0.22231(17) 1.4551(6) 0.3569(2) 0.0288(9) Uani 1 1 d . . . . .
H15 H 0.258348 1.443140 0.356862 0.035 Uiso 1 1 calc R . . . .
C16 C 0.11676(17) 1.6009(5) 0.25345(19) 0.0244(9) Uani 1 1 d . . . . .
C17 C 0.47905(18) -0.1202(6) 0.3823(2) 0.0288(9) Uani 1 1 d . . . . .
H17 H 0.489862 -0.115192 0.343375 0.035 Uiso 1 1 calc R . . . .
C18 C 0.4936(2) -0.2620(6) 0.4158(2) 0.0347(10) Uani 1 1 d . . . . .
H18 H 0.514249 -0.351139 0.400370 0.042 Uiso 1 1 calc R . . . .
C19 C 0.4773(2) -0.2716(6) 0.4729(2) 0.0332(10) Uani 1 1 d . . . . .
C20 C 0.44787(18) -0.1383(6) 0.4928(2) 0.0274(9) Uani 1 1 d . . . . .
H20 H 0.435949 -0.141312 0.531343 0.033 Uiso 1 1 calc R . . . .
C21 C 0.43561(17) -0.0001(6) 0.4571(2) 0.0260(9) Uani 1 1 d . . . . .
H21 H 0.415754 0.092059 0.472036 0.031 Uiso 1 1 calc R . . . .
C22 C 0.4883(3) -0.4249(7) 0.5125(3) 0.0562(18) Uani 1 1 d . . . . .
H22A H 0.510685 -0.383944 0.545006 0.067 Uiso 1 1 calc R . . . .
H22B H 0.455744 -0.462021 0.529207 0.067 Uiso 1 1 calc R . . . .
Cd1 Cd 0.42660(2) 0.23399(3) 0.34441(2) 0.02175(11) Uani 1 1 d . . . . .
N1 N 0.25026(13) 1.1897(5) 0.44392(15) 0.0233(7) Uani 1 1 d . . . . .
N2 N 0.45065(14) 0.0096(5) 0.40186(16) 0.0232(7) Uani 1 1 d . . . . .
O1 O 0.39505(15) 0.5038(4) 0.34736(16) 0.0379(8) Uani 1 1 d . . . . .
O2 O 0.38296(16) 0.3588(4) 0.42799(17) 0.0427(9) Uani 1 1 d . . . . .
O3 O 0.14259(13) 1.6281(5) 0.20962(14) 0.0337(7) Uani 1 1 d . . . . .
O4 O 0.06947(12) 1.6289(5) 0.25325(14) 0.0311(7) Uani 1 1 d . . . . .
O5 O 0.51037(13) 0.2994(5) 0.33156(15) 0.0354(8) Uani 1 1 d . . . . .
H5A H 0.528523 0.204898 0.334155 0.053 Uiso 1 1 d R . . . .
H5B H 0.521583 0.363618 0.360305 0.053 Uiso 1 1 d R . . . .
C23 C 0.6869(3) 0.5351(9) 0.2794(4) 0.0639(19) Uani 1 1 d . . . . .
H23A H 0.682934 0.460164 0.245140 0.096 Uiso 1 1 calc GR . . . .
H23B H 0.714852 0.491144 0.304480 0.096 Uiso 1 1 calc GR . . . .
H23C H 0.694741 0.653876 0.267067 0.096 Uiso 1 1 calc GR . . . .
C24 C 0.5967(3) 0.6031(8) 0.2850(3) 0.0514(15) Uani 1 1 d . . . . .
H24A H 0.594897 0.728040 0.293028 0.077 Uiso 0.344(12) 1 calc GR . P A 2
H24B H 0.566550 0.545375 0.300201 0.077 Uiso 0.344(12) 1 calc GR . P A 2
H24C H 0.597673 0.584409 0.242984 0.077 Uiso 0.344(12) 1 calc GR . P A 2
H24 H 0.597597 0.644933 0.246260 0.062 Uiso 0.656(12) 1 calc R . P A 1
C25 C 0.6386(4) 0.4690(9) 0.3673(3) 0.064(2) Uani 1 1 d . . . . .
H25A H 0.622232 0.354422 0.366501 0.096 Uiso 0.656(12) 1 calc GR . P A 1
H25B H 0.619154 0.547978 0.391662 0.096 Uiso 0.656(12) 1 calc GR . P A 1
H25C H 0.673450 0.458150 0.383270 0.096 Uiso 0.656(12) 1 calc GR . P A 1
H25 H 0.668726 0.439805 0.388953 0.077 Uiso 0.344(12) 1 calc R . P A 2
N3 N 0.6398(2) 0.5351(7) 0.3112(2) 0.0510(13) Uani 1 1 d . . . . .
O6 O 0.5571(3) 0.6099(9) 0.3113(3) 0.059(2) Uani 0.656(12) 1 d . . P A 1
O6A O 0.5920(4) 0.4493(16) 0.3888(5) 0.045(4) Uani 0.344(12) 1 d . . 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
C1 C2 1.499(6) . ?
C1 Cd1 2.683(4) . ?
C1 O1 1.269(6) . ?
C1 O2 1.240(6) . ?
C2 C3 1.392(7) . ?
C2 C7 1.398(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(6) . ?
C5 C6 1.401(6) . ?
C5 C8 1.486(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(6) 7_576 ?
C8 N1 1.337(6) . ?
C9 C10 1.497(6) . ?
C9 N1 1.330(6) . ?
C10 C11 1.394(6) . ?
C10 C15 1.405(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(6) . ?
C13 C14 1.391(6) . ?
C13 C16 1.492(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(7) . ?
C15 H15 0.9500 . ?
C16 Cd1 2.698(4) 4_565 ?
C16 O3 1.251(6) . ?
C16 O4 1.259(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(7) . ?
C17 N2 1.333(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(7) . ?
C19 C20 1.371(7) . ?
C19 C22 1.514(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(6) . ?
C21 H21 0.9500 . ?
C21 N2 1.347(6) . ?
C22 C22 1.437(11) 5_646 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
Cd1 N2 2.253(4) . ?
Cd1 O1 2.236(3) . ?
Cd1 O2 2.465(4) . ?
Cd1 O3 2.319(3) 4_535 ?
Cd1 O4 2.397(3) 4_535 ?
Cd1 O5 2.283(3) . ?
O5 H5A 0.8701 . ?
O5 H5B 0.8705 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 N3 1.457(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24 0.9500 . ?
C24 N3 1.371(10) . ?
C24 O6 1.219(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25 0.9500 . ?
C25 N3 1.391(9) . ?
C25 O6A 1.341(14) . ?

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
C2 C1 Cd1 173.2(3) . . ?
O1 C1 C2 117.5(4) . . ?
O1 C1 Cd1 56.0(2) . . ?
O2 C1 C2 120.1(4) . . ?
O2 C1 Cd1 66.4(2) . . ?
O2 C1 O1 122.4(4) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 C7 118.5(4) . . ?
C7 C2 C1 120.1(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C8 123.1(4) . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 C8 117.9(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.9(4) . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C5 127.2(4) 7_576 . ?
N1 C8 C5 114.2(4) . . ?
N1 C8 C9 118.7(4) . 7_576 ?
C8 C9 C10 124.7(4) 7_576 . ?
N1 C9 C8 121.5(4) . 7_576 ?
N1 C9 C10 113.9(4) . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 C15 119.2(4) . . ?
C15 C10 C9 118.9(4) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 119.0(4) . . ?
C12 C13 C16 121.4(4) . . ?
C14 C13 C16 119.6(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C13 C16 Cd1 176.0(3) . 4_565 ?
O3 C16 C13 118.2(4) . . ?
O3 C16 Cd1 59.1(2) . 4_565 ?
O3 C16 O4 121.7(4) . . ?
O4 C16 C13 120.1(4) . . ?
O4 C16 Cd1 62.7(2) . 4_565 ?
C18 C17 H17 118.3 . . ?
N2 C17 H17 118.3 . . ?
N2 C17 C18 123.3(4) . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.7(4) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 C22 123.4(5) . . ?
C20 C19 C18 117.9(4) . . ?
C20 C19 C22 118.6(5) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 118.7 . . ?
N2 C21 C20 122.6(4) . . ?
N2 C21 H21 118.7 . . ?
C19 C22 H22A 107.9 . . ?
C19 C22 H22B 107.9 . . ?
C22 C22 C19 117.5(6) 5_646 . ?
C22 C22 H22A 107.9 5_646 . ?
C22 C22 H22B 107.9 5_646 . ?
H22A C22 H22B 107.2 . . ?
C1 Cd1 C16 117.94(13) . 4_535 ?
N2 Cd1 C1 115.15(14) . . ?
N2 Cd1 C16 107.74(13) . 4_535 ?
N2 Cd1 O2 88.13(12) . . ?
N2 Cd1 O3 104.35(13) . 4_535 ?
N2 Cd1 O4 105.93(13) . 4_535 ?
N2 Cd1 O5 89.49(13) . . ?
O1 Cd1 C1 28.06(15) . . ?
O1 Cd1 C16 103.31(14) . 4_535 ?
O1 Cd1 N2 142.19(13) . . ?
O1 Cd1 O2 55.50(12) . . ?
O1 Cd1 O3 93.30(14) . 4_535 ?
O1 Cd1 O4 111.59(13) . 4_535 ?
O1 Cd1 O5 99.11(14) . . ?
O2 Cd1 C1 27.46(14) . . ?
O2 Cd1 C16 127.39(14) . 4_535 ?
O3 Cd1 C1 97.34(13) 4_535 . ?
O3 Cd1 C16 27.58(13) 4_535 4_535 ?
O3 Cd1 O2 100.49(14) 4_535 . ?
O3 Cd1 O4 55.39(11) 4_535 4_535 ?
O4 Cd1 C1 135.69(13) 4_535 . ?
O4 Cd1 C16 27.82(13) 4_535 4_535 ?
O4 Cd1 O2 154.07(13) 4_535 . ?
O5 Cd1 C1 111.95(13) . . ?
O5 Cd1 C16 111.02(13) . 4_535 ?
O5 Cd1 O2 119.15(14) . . ?
O5 Cd1 O3 138.52(12) . 4_535 ?
O5 Cd1 O4 83.33(12) . 4_535 ?
C9 N1 C8 119.8(4) . . ?
C17 N2 C21 117.4(4) . . ?
C17 N2 Cd1 121.6(3) . . ?
C21 N2 Cd1 120.9(3) . . ?
C1 O1 Cd1 96.0(3) . . ?
C1 O2 Cd1 86.1(3) . . ?
C16 O3 Cd1 93.3(3) . 4_565 ?
C16 O4 Cd1 89.5(3) . 4_565 ?
Cd1 O5 H5A 109.5 . . ?
Cd1 O5 H5B 109.3 . . ?
H5A O5 H5B 104.4 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
N3 C24 H24 120.0 . . ?
O6 C24 H24 120.0 . . ?
O6 C24 N3 120.1(7) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
N3 C25 H25 122.2 . . ?
O6A C25 H25 122.2 . . ?
O6A C25 N3 115.6(9) . . ?
C24 N3 C23 118.7(6) . . ?
C24 N3 C25 120.5(6) . . ?
C25 N3 C23 120.8(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C18 H18 O6 0.95 2.39 3.130(8) 134.6 1_545 yes
C18 H18 O6A 0.95 2.57 3.476(12) 158.8 1_545 yes
C21 H21 O2 0.95 2.43 3.150(6) 131.9 . yes
O5 H5A O4 0.87 2.26 2.748(5) 115.6 3_535 yes
O5 H5B O6A 0.87 2.05 2.737(13) 135.0 . yes
C24 H24B O5 0.98 2.52 3.446(7) 158.2 . yes
C24 H24C O1 0.98 2.19 3.159(7) 171.2 2_655 yes

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
C1 C2 C3 C4 176.3(4) . . . . ?
C1 C2 C7 C6 -177.1(4) . . . . ?
C2 C1 O1 Cd1 -178.0(3) . . . . ?
C2 C1 O2 Cd1 178.2(4) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C2 C7 C6 0.4(7) . . . . ?
C3 C4 C5 C6 1.5(6) . . . . ?
C3 C4 C5 C8 178.4(4) . . . . ?
C4 C5 C6 C7 -2.3(6) . . . . ?
C4 C5 C8 C9 31.5(7) . . . 7_576 ?
C4 C5 C8 N1 -148.2(4) . . . . ?
C5 C6 C7 C2 1.3(7) . . . . ?
C5 C8 N1 C9 177.7(4) . . . . ?
C6 C5 C8 C9 -151.6(4) . . . 7_576 ?
C6 C5 C8 N1 28.7(5) . . . . ?
C7 C2 C3 C4 -1.2(7) . . . . ?
C8 C5 C6 C7 -179.3(4) . . . . ?
C8 C9 C10 C11 -60.4(6) 7_576 . . . ?
C8 C9 C10 C15 125.2(5) 7_576 . . . ?
C8 C9 N1 C8 2.1(7) 7_576 . . . ?
C9 C8 N1 C9 -2.1(7) 7_576 . . . ?
C9 C10 C11 C12 -175.4(4) . . . . ?
C9 C10 C15 C14 175.0(4) . . . . ?
C10 C9 N1 C8 -177.9(4) . . . . ?
C10 C11 C12 C13 0.3(7) . . . . ?
C11 C10 C15 C14 0.5(7) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C11 C12 C13 C16 178.9(4) . . . . ?
C12 C13 C14 C15 -1.4(7) . . . . ?
C12 C13 C16 O3 -175.1(4) . . . . ?
C12 C13 C16 O4 5.9(6) . . . . ?
C13 C14 C15 C10 0.7(7) . . . . ?
C13 C16 O3 Cd1 -176.7(3) . . . 4_565 ?
C13 C16 O4 Cd1 176.8(3) . . . 4_565 ?
C14 C13 C16 O3 2.9(6) . . . . ?
C14 C13 C16 O4 -176.1(4) . . . . ?
C15 C10 C11 C12 -1.0(7) . . . . ?
C16 C13 C14 C15 -179.5(4) . . . . ?
C17 C18 C19 C20 -0.5(8) . . . . ?
C17 C18 C19 C22 176.5(6) . . . . ?
C18 C17 N2 C21 -0.1(7) . . . . ?
C18 C17 N2 Cd1 -178.5(4) . . . . ?
C18 C19 C20 C21 -0.5(7) . . . . ?
C18 C19 C22 C22 -7.2(13) . . . 5_646 ?
C19 C20 C21 N2 1.2(7) . . . . ?
C20 C19 C22 C22 169.8(9) . . . 5_646 ?
C20 C21 N2 C17 -0.9(7) . . . . ?
C20 C21 N2 Cd1 177.4(3) . . . . ?
C22 C19 C20 C21 -177.6(5) . . . . ?
N1 C9 C10 C11 119.6(4) . . . . ?
N1 C9 C10 C15 -54.8(6) . . . . ?
N2 C17 C18 C19 0.9(8) . . . . ?
O1 C1 C2 C3 -174.6(4) . . . . ?
O1 C1 C2 C7 2.8(6) . . . . ?
O1 C1 O2 Cd1 -1.8(5) . . . . ?
O2 C1 C2 C3 5.4(7) . . . . ?
O2 C1 C2 C7 -177.1(4) . . . . ?
O2 C1 O1 Cd1 2.0(5) . . . . ?
O3 C16 O4 Cd1 -2.2(4) . . . 4_565 ?
O4 C16 O3 Cd1 2.3(5) . . . 4_565 ?
O6 C24 N3 C23 -177.6(6) . . . . ?
O6 C24 N3 C25 1.8(10) . . . . ?
O6A C25 N3 C23 -169.5(8) . . . . ?
O6A C25 N3 C24 11.1(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_3
_database_code_depnum_ccdc_archive 'CCDC 2344304'
loop_
_audit_author_name
_audit_author_address
'Xiao-Ting Liu'
;Zhengzhou University
China
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H25 Cd N3 O9, C3 H7 N O'
_chemical_formula_sum            'C41 H32 Cd N4 O10'
_chemical_formula_weight         853.10
_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 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   9.0027(2)
_cell_length_b                   12.5556(2)
_cell_length_c                   16.1594(3)
_cell_angle_alpha                82.3970(10)
_cell_angle_beta                 84.3170(10)
_cell_angle_gamma                87.2620(10)
_cell_volume                     1800.50(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.108
_cell_measurement_theta_min      2.771
_shelx_estimated_absorpt_T_max   0.670
_shelx_estimated_absorpt_T_min   0.496
_exptl_absorpt_coefficient_mu    5.436
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1094 before and 0.0702 after correction. The Ratio of minimum to maximum transmission is 0.7109. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22698
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.200
_diffrn_reflns_theta_min         2.771
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6125
_reflns_number_total             7002
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7002
_refine_ls_number_restraints     275
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.074
_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)+(0.0204P)²+3.6177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0932
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C40-N4 = C41-N4
 1.3 with sigma of 0.01
 O0AA-C41 = O10-C41A
 1.25 with sigma of 0.01
 O4-H4A
 0.85 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C40 \\sim C41 \\sim N4: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C39 \\sim C39A \\sim C40 \\sim C40A \\sim C41 \\sim C41A \\sim N4 \\sim O0AA
\\sim O10: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4. Rigid body (RIGU) restrains
 C40, C41, N4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39, C40, C41, N4, O0AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39A, C40A, C41A, N4, O10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C39A(0.5) H39D(0.5)
 H39E(0.5) H39F(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C40A(0.5) H40D(0.5)
 H40E(0.5) H40F(0.5) C41(0.5) H41(0.5) C41A(0.5) H41A(0.5) O0AA(0.5) O10(0.5)
6.a Rotating group:
 O9(H9A,H9B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C19(H19), C20(H20), C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C31(H31),
  C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C41(H41), C41A(H41A)
6.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C39A(H39D,H39E,H39F), C40(H40A,H40B,H40C), C40A(H40D,
 H40E,H40F)
6.d Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_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
C1 C 0.5062(4) 0.4482(3) 0.1399(2) 0.0200(7) Uani 1 1 d . . . . .
C2 C 0.5602(4) 0.3736(3) 0.2122(2) 0.0201(7) Uani 1 1 d . . . . .
C3 C 0.4909(5) 0.2782(3) 0.2401(2) 0.0271(8) Uani 1 1 d . . . . .
H3 H 0.409065 0.259316 0.212791 0.032 Uiso 1 1 calc R . . . .
C4 C 0.5387(5) 0.2090(3) 0.3078(2) 0.0278(8) Uani 1 1 d . . . . .
H4 H 0.489241 0.143777 0.326531 0.033 Uiso 1 1 calc R . . . .
C5 C 0.6597(4) 0.2357(3) 0.3480(2) 0.0227(8) Uani 1 1 d . . . . .
C6 C 0.7305(4) 0.3309(3) 0.3192(2) 0.0235(8) Uani 1 1 d . . . . .
H6 H 0.813257 0.349551 0.345864 0.028 Uiso 1 1 calc R . . . .
C7 C 0.6818(4) 0.3997(3) 0.2517(2) 0.0226(7) Uani 1 1 d . . . . .
H7 H 0.731589 0.464599 0.232523 0.027 Uiso 1 1 calc R . . . .
C8 C 0.7098(4) 0.1684(3) 0.4236(2) 0.0224(7) Uani 1 1 d . . . . .
C9 C 0.7224(4) 0.0549(3) 0.4357(2) 0.0218(7) Uani 1 1 d . . . . .
C10 C 0.6976(4) -0.0179(3) 0.3729(2) 0.0226(8) Uani 1 1 d . . . . .
C11 C 0.7508(5) 0.0026(3) 0.2880(2) 0.0252(8) Uani 1 1 d . . . . .
H11 H 0.799543 0.067563 0.267251 0.030 Uiso 1 1 calc R . . . .
C12 C 0.7319(5) -0.0720(3) 0.2344(2) 0.0266(8) Uani 1 1 d . . . . .
H12 H 0.768532 -0.058331 0.176948 0.032 Uiso 1 1 calc R . . . .
C13 C 0.6600(4) -0.1667(3) 0.2640(2) 0.0208(7) Uani 1 1 d . . . . .
C14 C 0.6082(5) -0.1879(3) 0.3484(2) 0.0259(8) Uani 1 1 d . . . . .
H14 H 0.559810 -0.253097 0.368922 0.031 Uiso 1 1 calc R . . . .
C15 C 0.6273(5) -0.1136(3) 0.4024(2) 0.0269(8) Uani 1 1 d . . . . .
H15 H 0.592184 -0.128193 0.460017 0.032 Uiso 1 1 calc R . . . .
C16 C 0.6413(4) -0.2481(3) 0.2062(2) 0.0234(8) Uani 1 1 d . . . . .
C17 C 0.9320(5) 0.4581(3) 0.7866(2) 0.0245(8) Uani 1 1 d . . . . .
C18 C 0.8897(4) 0.3833(3) 0.7288(2) 0.0210(7) Uani 1 1 d . . . . .
C19 C 0.7773(5) 0.4110(3) 0.6763(2) 0.0258(8) Uani 1 1 d . . . . .
H19 H 0.722676 0.477377 0.678454 0.031 Uiso 1 1 calc R . . . .
C20 C 0.7444(5) 0.3422(3) 0.6207(2) 0.0263(8) Uani 1 1 d . . . . .
H20 H 0.668337 0.362215 0.584314 0.032 Uiso 1 1 calc R . . . .
C21 C 0.8224(4) 0.2440(3) 0.6179(2) 0.0231(8) Uani 1 1 d . . . . .
C22 C 0.9351(5) 0.2159(3) 0.6713(2) 0.0275(8) Uani 1 1 d . . . . .
H22 H 0.990017 0.149603 0.669296 0.033 Uiso 1 1 calc R . . . .
C23 C 0.9668(5) 0.2849(3) 0.7274(2) 0.0278(8) Uani 1 1 d . . . . .
H23 H 1.041337 0.264759 0.764733 0.033 Uiso 1 1 calc R . . . .
C24 C 0.7850(4) 0.1727(3) 0.5567(2) 0.0213(7) Uani 1 1 d . . . . .
C25 C 0.7836(4) 0.0602(3) 0.5713(2) 0.0218(7) Uani 1 1 d . . . . .
C26 C 0.8069(4) -0.0070(3) 0.6523(2) 0.0215(7) Uani 1 1 d . . . . .
C27 C 0.8973(4) -0.1001(3) 0.6521(2) 0.0236(8) Uani 1 1 d . . . . .
H27 H 0.948562 -0.117053 0.600987 0.028 Uiso 1 1 calc R . . . .
C28 C 0.9133(4) -0.1683(3) 0.7259(2) 0.0229(7) Uani 1 1 d . . . . .
H28 H 0.977568 -0.230548 0.725094 0.028 Uiso 1 1 calc R . . . .
C29 C 0.8360(4) -0.1463(3) 0.8009(2) 0.0194(7) Uani 1 1 d . . . . .
C30 C 0.7456(5) -0.0529(3) 0.8011(2) 0.0273(8) Uani 1 1 d . . . . .
H30 H 0.693324 -0.036424 0.852090 0.033 Uiso 1 1 calc R . . . .
C31 C 0.7313(5) 0.0159(3) 0.7280(2) 0.0259(8) Uani 1 1 d . . . . .
H31 H 0.669553 0.079319 0.729254 0.031 Uiso 1 1 calc R . . . .
C32 C 0.8380(4) -0.2271(3) 0.8787(2) 0.0205(7) Uani 1 1 d . . . . .
C33 C 0.2765(5) 0.7121(3) 0.0318(3) 0.0341(9) Uani 1 1 d . . . . .
H33 H 0.272926 0.636152 0.044472 0.041 Uiso 1 1 calc R . . . .
C34 C 0.1440(5) 0.7716(3) 0.0300(3) 0.0357(10) Uani 1 1 d . . . . .
H34 H 0.051543 0.736704 0.042065 0.043 Uiso 1 1 calc R . . . .
C35 C 0.1459(4) 0.8831(3) 0.0103(2) 0.0265(8) Uani 1 1 d . . . . .
C36 C 0.2852(5) 0.9289(3) -0.0080(3) 0.0312(9) Uani 1 1 d . . . . .
H36 H 0.292687 1.004285 -0.023187 0.037 Uiso 1 1 calc R . . . .
C37 C 0.4120(5) 0.8631(3) -0.0037(3) 0.0313(9) Uani 1 1 d . . . . .
H37 H 0.506353 0.895373 -0.015828 0.038 Uiso 1 1 calc R . . . .
C38 C 0.0051(5) 0.9466(3) 0.0081(3) 0.0275(8) Uani 1 1 d . . . . .
H38 H -0.085257 0.908919 0.018968 0.033 Uiso 1 1 calc R . . . .
Cd1 Cd 0.62989(3) 0.66051(2) 0.02181(2) 0.01952(8) Uani 1 1 d . . . . .
N1 N 0.7455(4) 0.2246(2) 0.48340(19) 0.0224(6) Uani 1 1 d . . . . .
N2 N 0.7563(4) 0.0036(2) 0.51009(19) 0.0237(7) Uani 1 1 d . . . . .
N3 N 0.4094(4) 0.7567(2) 0.0165(2) 0.0248(7) Uani 1 1 d . . . . .
O1 O 0.5441(3) 0.54600(19) 0.13324(15) 0.0244(6) Uani 1 1 d . . . . .
O2 O 0.4261(3) 0.4146(2) 0.09203(16) 0.0282(6) Uani 1 1 d . . . . .
O3 O 0.6788(3) -0.2316(2) 0.13098(16) 0.0278(6) Uani 1 1 d . . . . .
O4 O 0.5832(4) -0.3360(2) 0.24428(18) 0.0388(7) Uani 1 1 d D . . . .
O5 O 0.8705(4) 0.5549(2) 0.77193(18) 0.0356(7) Uani 1 1 d . . . . .
H5 H 0.888461 0.591444 0.809519 0.053 Uiso 1 1 calc GR . . . .
O6 O 1.0173(4) 0.4318(2) 0.83964(18) 0.0339(7) Uani 1 1 d . . . . .
O7 O 0.7540(3) -0.20493(19) 0.94225(15) 0.0234(5) Uani 1 1 d . . . . .
O8 O 0.9191(3) -0.3110(2) 0.87592(15) 0.0246(6) Uani 1 1 d . . . . .
O9 O 0.8403(3) 0.5540(2) 0.01876(16) 0.0254(6) Uani 1 1 d . . . . .
H9A H 0.890567 0.557699 0.063771 0.038 Uiso 1 1 d GR . . . .
H9B H 0.906090 0.578462 -0.024348 0.038 Uiso 1 1 d GR . . . .
C39 C 0.166(2) 0.3155(16) 0.4541(13) 0.093(3) Uani 0.5 1 d . U P A -1
H39A H 0.144036 0.251094 0.493999 0.140 Uiso 0.5 1 calc GR . P A -1
H39B H 0.228407 0.295173 0.405089 0.140 Uiso 0.5 1 calc GR . P A -1
H39C H 0.072180 0.349780 0.436270 0.140 Uiso 0.5 1 calc GR . P A -1
C39A C 0.390(2) 0.368(2) 0.4568(18) 0.092(3) Uani 0.5 1 d . U P A -2
H39D H 0.408195 0.414759 0.403420 0.137 Uiso 0.5 1 calc GR . P A -2
H39E H 0.402664 0.292767 0.447105 0.137 Uiso 0.5 1 calc GR . P A -2
H39F H 0.462103 0.383413 0.495225 0.137 Uiso 0.5 1 calc GR . P A -2
C40 C 0.1856(19) 0.4462(17) 0.5519(11) 0.079(3) Uani 0.5 1 d D U P A -1
H40A H 0.177739 0.400901 0.606247 0.119 Uiso 0.5 1 calc GR . P A -1
H40B H 0.086144 0.474875 0.538990 0.119 Uiso 0.5 1 calc GR . P A -1
H40C H 0.250883 0.505851 0.554007 0.119 Uiso 0.5 1 calc GR . P A -1
C40A C 0.101(2) 0.3431(17) 0.4593(14) 0.098(3) Uani 0.5 1 d . U P A -2
H40D H 0.086568 0.268731 0.485036 0.147 Uiso 0.5 1 calc GR . P A -2
H40E H 0.116988 0.345405 0.398234 0.147 Uiso 0.5 1 calc GR . P A -2
H40F H 0.012095 0.387448 0.473929 0.147 Uiso 0.5 1 calc GR . P A -2
C41 C 0.3858(14) 0.389(2) 0.4672(17) 0.088(3) Uani 0.5 1 d D U P A -1
H41 H 0.423187 0.345020 0.425522 0.105 Uiso 0.5 1 calc R . P A -1
C41A C 0.2298(18) 0.4537(19) 0.5621(13) 0.087(3) Uani 0.5 1 d D U P A -2
H41A H 0.313796 0.470578 0.588560 0.105 Uiso 0.5 1 calc R . P A -2
N4 N 0.2423(8) 0.3882(5) 0.4929(4) 0.0792(15) Uani 1 1 d D U . . .
O0AA O 0.4745(14) 0.4448(9) 0.4961(8) 0.104(3) Uani 0.5 1 d D U P A -1
O10 O 0.1019(14) 0.4850(11) 0.5833(8) 0.110(3) Uani 0.5 1 d D U P A -2
H4A H 0.567(11) -0.380(6) 0.210(5) 0.165 Uiso 1 1 d DR . . . .


_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
C1 C2 1.503(4) . ?
C1 O1 1.278(4) . ?
C1 O2 1.234(4) . ?
C2 C3 1.379(5) . ?
C2 C7 1.393(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(5) . ?
C5 C6 1.385(5) . ?
C5 C8 1.486(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(5) . ?
C8 N1 1.341(5) . ?
C9 C10 1.491(5) . ?
C9 N2 1.343(4) . ?
C10 C11 1.404(5) . ?
C10 C15 1.390(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(5) . ?
C13 C14 1.392(5) . ?
C13 C16 1.499(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(5) . ?
C15 H15 0.9500 . ?
C16 O3 1.221(5) . ?
C16 O4 1.297(5) . ?
C17 C18 1.495(5) . ?
C17 O5 1.314(4) . ?
C17 O6 1.211(5) . ?
C18 C19 1.386(5) . ?
C18 C23 1.390(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(5) . ?
C21 C22 1.399(5) . ?
C21 C24 1.491(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.401(5) . ?
C24 N1 1.345(4) . ?
C25 C26 1.489(5) . ?
C25 N2 1.339(5) . ?
C26 C27 1.392(5) . ?
C26 C31 1.398(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(5) . ?
C29 C30 1.395(5) . ?
C29 C32 1.509(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(5) . ?
C31 H31 0.9500 . ?
C32 O7 1.267(4) . ?
C32 O8 1.256(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(6) . ?
C33 N3 1.332(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(5) . ?
C35 C36 1.394(6) . ?
C35 C38 1.466(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(5) . ?
C37 H37 0.9500 . ?
C37 N3 1.334(5) . ?
C38 C38 1.333(7) 2_575 ?
C38 H38 0.9500 . ?
Cd1 N3 2.277(3) . ?
Cd1 O1 2.248(2) . ?
Cd1 O2 2.283(2) 2_665 ?
Cd1 O3 2.447(2) 1_565 ?
Cd1 O7 2.253(3) 1_564 ?
Cd1 O9 2.266(2) . ?
O4 H4A 0.851(10) . ?
O5 H5 0.8400 . ?
O9 H9A 0.9009 . ?
O9 H9B 0.8994 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 N4 1.41(2) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C39A N4 1.43(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 N4 1.324(9) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C40A N4 1.59(2) . ?
C41 H41 0.9500 . ?
C41 N4 1.318(10) . ?
C41 O0AA 1.251(10) . ?
C41A H41A 0.9500 . ?
C41A N4 1.467(19) . ?
C41A O10 1.230(9) . ?

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 C1 C2 116.6(3) . . ?
O2 C1 C2 119.9(3) . . ?
O2 C1 O1 123.4(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 C7 119.0(3) . . ?
C7 C2 C1 120.4(3) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C8 122.2(3) . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 C8 118.7(3) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C5 125.8(3) . . ?
N1 C8 C5 114.3(3) . . ?
N1 C8 C9 119.9(3) . . ?
C8 C9 C10 126.1(3) . . ?
N2 C9 C8 119.7(3) . . ?
N2 C9 C10 114.2(3) . . ?
C11 C10 C9 123.0(3) . . ?
C15 C10 C9 117.4(3) . . ?
C15 C10 C11 119.4(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 C16 120.4(3) . . ?
C14 C13 C16 119.6(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
O3 C16 C13 122.2(3) . . ?
O3 C16 O4 124.6(3) . . ?
O4 C16 C13 113.2(3) . . ?
O5 C17 C18 113.0(3) . . ?
O6 C17 C18 122.8(3) . . ?
O6 C17 O5 124.2(3) . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 C23 119.9(3) . . ?
C23 C18 C17 118.8(3) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 C24 118.8(3) . . ?
C22 C21 C24 121.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 120.2(3) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C21 125.3(3) . . ?
N1 C24 C21 114.8(3) . . ?
N1 C24 C25 119.8(3) . . ?
C24 C25 C26 125.7(3) . . ?
N2 C25 C24 120.4(3) . . ?
N2 C25 C26 113.9(3) . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 C31 118.7(3) . . ?
C31 C26 C25 121.8(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 118.8(3) . . ?
C28 C29 C32 120.5(3) . . ?
C30 C29 C32 120.4(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.5(3) . . ?
C30 C31 H31 119.7 . . ?
O7 C32 C29 116.3(3) . . ?
O8 C32 C29 118.7(3) . . ?
O8 C32 O7 124.9(3) . . ?
C34 C33 H33 118.6 . . ?
N3 C33 H33 118.6 . . ?
N3 C33 C34 122.7(4) . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C38 120.0(4) . . ?
C36 C35 C34 117.1(4) . . ?
C36 C35 C38 122.9(3) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(4) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 118.2 . . ?
N3 C37 C36 123.5(4) . . ?
N3 C37 H37 118.2 . . ?
C35 C38 H38 117.7 . . ?
C38 C38 C35 124.6(5) 2_575 . ?
C38 C38 H38 117.7 2_575 . ?
N3 Cd1 O2 88.20(10) . 2_665 ?
N3 Cd1 O3 85.65(10) . 1_565 ?
O1 Cd1 N3 93.46(11) . . ?
O1 Cd1 O2 104.93(9) . 2_665 ?
O1 Cd1 O3 82.28(9) . 1_565 ?
O1 Cd1 O7 161.46(9) . 1_564 ?
O1 Cd1 O9 86.38(10) . . ?
O2 Cd1 O3 170.81(9) 2_665 1_565 ?
O7 Cd1 N3 91.62(11) 1_564 . ?
O7 Cd1 O2 93.03(10) 1_564 2_665 ?
O7 Cd1 O3 80.34(9) 1_564 1_565 ?
O7 Cd1 O9 90.30(10) 1_564 . ?
O9 Cd1 N3 174.28(11) . . ?
O9 Cd1 O2 86.32(9) . 2_665 ?
O9 Cd1 O3 99.98(9) . 1_565 ?
C8 N1 C24 120.0(3) . . ?
C25 N2 C9 119.9(3) . . ?
C33 N3 C37 117.7(3) . . ?
C33 N3 Cd1 123.4(2) . . ?
C37 N3 Cd1 118.9(3) . . ?
C1 O1 Cd1 131.7(2) . . ?
C1 O2 Cd1 157.1(3) . 2_665 ?
C16 O3 Cd1 128.2(3) . 1_545 ?
C16 O4 H4A 112(7) . . ?
C17 O5 H5 109.5 . . ?
C32 O7 Cd1 118.2(2) . 1_546 ?
Cd1 O9 H9A 111.2 . . ?
Cd1 O9 H9B 110.8 . . ?
H9A O9 H9B 102.9 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
N4 C39A H39D 109.5 . . ?
N4 C39A H39E 109.5 . . ?
N4 C39A H39F 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
N4 C40A H40D 109.5 . . ?
N4 C40A H40E 109.5 . . ?
N4 C40A H40F 109.5 . . ?
N4 C41 H41 119.0 . . ?
O0AA C41 H41 119.0 . . ?
O0AA C41 N4 122.1(15) . . ?
N4 C41A H41A 122.7 . . ?
O10 C41A H41A 122.7 . . ?
O10 C41A N4 114.6(16) . . ?
C39A N4 C40A 121.9(12) . . ?
C39A N4 C41A 115.5(13) . . ?
C40 N4 C39 126.9(13) . . ?
C41 N4 C39 111.9(11) . . ?
C41 N4 C40 121.1(13) . . ?
C41A N4 C40A 122.6(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
