# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_cdqnphnprdipy
_database_code_depnum_ccdc_archive 'CCDC 2093059'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H63 Cd N5 O5'
_chemical_formula_weight         926.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0955(4)
_cell_length_b                   40.9697(15)
_cell_length_c                   11.4889(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.1390(10)
_cell_angle_gamma                90
_cell_volume                     4704.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      30.42

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.515
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8152
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus source'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61434
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.098
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11332
_reflns_number_gt                10682
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       APEX3
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  SHELXL-2019/2
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+6.4825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11332
_refine_ls_number_parameters     596
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.01437(2) 0.33871(2) 0.20553(2) 0.01339(4) Uani 1 1 d . . . . .
O1 O 0.16432(14) 0.37000(3) 0.34167(11) 0.0198(3) Uani 1 1 d . . . . .
O2 O 0.14427(13) 0.36835(3) 0.11041(11) 0.0173(3) Uani 1 1 d . . . . .
O3 O 0.10302(13) 0.66807(3) 0.64739(11) 0.0166(2) Uani 1 1 d . . . . .
O4 O 0.12922(14) 0.61632(3) 0.78408(11) 0.0196(3) Uani 1 1 d . . . . .
N1 N 0.26447(15) 0.48035(4) 0.12388(13) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.25257(15) 0.60178(3) 0.34924(13) 0.0146(3) Uani 1 1 d . . . . .
N3 N 0.11364(15) 0.28874(4) 0.22406(13) 0.0163(3) Uani 1 1 d . . . . .
N4 N 0.85633(16) 0.17750(4) 0.54483(13) 0.0182(3) Uani 1 1 d . . . . .
C1 C 0.20191(17) 0.39473(4) 0.29370(14) 0.0133(3) Uani 1 1 d . . . . .
C2 C 0.19032(17) 0.39510(4) 0.16095(14) 0.0125(3) Uani 1 1 d . . . . .
C3 C 0.22767(17) 0.42253(4) 0.10215(14) 0.0127(3) Uani 1 1 d . . . . .
C4 C 0.25849(16) 0.45179(4) 0.17296(14) 0.0127(3) Uani 1 1 d . . . . .
C5 C 0.28443(17) 0.44918(4) 0.30217(14) 0.0135(3) Uani 1 1 d . . . . .
H5A H 0.320332 0.467755 0.345043 0.016 Uiso 1 1 calc R U . . .
C6 C 0.26097(17) 0.42247(4) 0.36345(14) 0.0130(3) Uani 1 1 d . . . . .
C7 C 0.21735(17) 0.42126(4) -0.03307(14) 0.0160(3) Uani 1 1 d D . . . .
C8 C 0.2988(4) 0.39183(7) -0.0671(3) 0.0249(7) Uani 0.907(13) 1 d D U P A 1
H8A H 0.290825 0.390335 -0.152919 0.037 Uiso 0.907(13) 1 calc R U P A 1
H8B H 0.264297 0.371774 -0.035848 0.037 Uiso 0.907(13) 1 calc R U P A 1
H8C H 0.393049 0.394652 -0.034094 0.037 Uiso 0.907(13) 1 calc R U P A 1
C9 C 0.0698(2) 0.41731(11) -0.0858(2) 0.0256(8) Uani 0.907(13) 1 d D U P A 1
H9A H 0.062479 0.416005 -0.171621 0.038 Uiso 0.907(13) 1 calc R U P A 1
H9B H 0.018608 0.436111 -0.063915 0.038 Uiso 0.907(13) 1 calc R U P A 1
H9C H 0.034090 0.397276 -0.055436 0.038 Uiso 0.907(13) 1 calc R U P A 1
C10 C 0.2730(6) 0.45103(9) -0.0908(3) 0.0339(10) Uani 0.907(13) 1 d D U P A 1
H10A H 0.275708 0.446462 -0.174129 0.051 Uiso 0.907(13) 1 calc R U P A 1
H10B H 0.363690 0.455721 -0.051579 0.051 Uiso 0.907(13) 1 calc R U P A 1
H10C H 0.215347 0.469940 -0.083473 0.051 Uiso 0.907(13) 1 calc R U P A 1
C8' C 0.250(5) 0.3877(5) -0.080(4) 0.036(9) Uani 0.093(13) 1 d D U P A 2
H8'A H 0.271661 0.389932 -0.160156 0.055 Uiso 0.093(13) 1 calc R U P A 2
H8'B H 0.172368 0.373247 -0.080843 0.055 Uiso 0.093(13) 1 calc R U P A 2
H8'C H 0.326736 0.378294 -0.029267 0.055 Uiso 0.093(13) 1 calc R U P A 2
C9' C 0.0780(18) 0.4328(12) -0.087(2) 0.033(8) Uani 0.093(13) 1 d D U P A 2
H9'A H 0.062676 0.427019 -0.170915 0.049 Uiso 0.093(13) 1 calc R U P A 2
H9'B H 0.071917 0.456532 -0.078871 0.049 Uiso 0.093(13) 1 calc R U P A 2
H9'C H 0.010306 0.422233 -0.046908 0.049 Uiso 0.093(13) 1 calc R U P A 2
C10' C 0.316(3) 0.4451(8) -0.077(4) 0.033(10) Uani 0.093(13) 1 d D U P A 2
H10D H 0.311508 0.442899 -0.162560 0.049 Uiso 0.093(13) 1 calc R U P A 2
H10E H 0.406868 0.440155 -0.039223 0.049 Uiso 0.093(13) 1 calc R U P A 2
H10F H 0.292522 0.467472 -0.057912 0.049 Uiso 0.093(13) 1 calc R U P A 2
C11 C 0.28523(18) 0.42063(4) 0.49752(15) 0.0168(3) Uani 1 1 d . . . . .
C12 C 0.3733(2) 0.39124(5) 0.53989(17) 0.0252(4) Uani 1 1 d . . . . .
H12A H 0.456826 0.392229 0.505811 0.038 Uiso 1 1 calc R U . . .
H12B H 0.325646 0.371006 0.515075 0.038 Uiso 1 1 calc R U . . .
H12C H 0.393496 0.391700 0.625856 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1493(2) 0.41798(6) 0.54309(17) 0.0310(5) Uani 1 1 d . . . . .
H13A H 0.104942 0.397654 0.514516 0.047 Uiso 1 1 calc R U . . .
H13B H 0.093059 0.436605 0.514506 0.047 Uiso 1 1 calc R U . . .
H13C H 0.163567 0.417985 0.629260 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3561(2) 0.45144(5) 0.54939(16) 0.0257(4) Uani 1 1 d . . . . .
H14A H 0.443190 0.453422 0.521610 0.039 Uiso 1 1 calc R U . . .
H14B H 0.369302 0.450025 0.635402 0.039 Uiso 1 1 calc R U . . .
H14C H 0.301311 0.470604 0.524380 0.039 Uiso 1 1 calc R U . . .
C15 C 0.26498(17) 0.50926(4) 0.18871(14) 0.0138(3) Uani 1 1 d . . . . .
C16 C 0.35350(18) 0.53434(4) 0.16816(15) 0.0164(3) Uani 1 1 d . . . . .
H16A H 0.416479 0.530721 0.115417 0.020 Uiso 1 1 calc R U . . .
C17 C 0.35040(18) 0.56425(4) 0.22356(15) 0.0156(3) Uani 1 1 d . . . . .
H17A H 0.410444 0.580958 0.207364 0.019 Uiso 1 1 calc R U . . .
C18 C 0.25995(17) 0.57035(4) 0.30339(14) 0.0133(3) Uani 1 1 d . . . . .
C19 C 0.16796(17) 0.54572(4) 0.32010(15) 0.0156(3) Uani 1 1 d . . . . .
H19A H 0.103041 0.549602 0.370822 0.019 Uiso 1 1 calc R U . . .
C20 C 0.17009(18) 0.51583(4) 0.26393(15) 0.0161(3) Uani 1 1 d . . . . .
H20A H 0.106522 0.499577 0.276485 0.019 Uiso 1 1 calc R U . . .
C21 C 0.22990(16) 0.60707(4) 0.45724(15) 0.0128(3) Uani 1 1 d . . . . .
C22 C 0.18419(17) 0.63905(4) 0.49056(15) 0.0128(3) Uani 1 1 d . . . . .
C23 C 0.15090(17) 0.64220(4) 0.60336(15) 0.0136(3) Uani 1 1 d . . . . .
C24 C 0.16912(17) 0.61349(4) 0.68739(15) 0.0134(3) Uani 1 1 d . . . . .
C25 C 0.23541(17) 0.58334(4) 0.65724(15) 0.0132(3) Uani 1 1 d . . . . .
C26 C 0.25847(17) 0.58102(4) 0.54566(15) 0.0145(3) Uani 1 1 d . . . . .
H26A H 0.295768 0.561240 0.521852 0.017 Uiso 1 1 calc R U . . .
C27 C 0.16545(18) 0.66635(4) 0.39728(15) 0.0150(3) Uani 1 1 d . . . . .
C28 C 0.06720(19) 0.65538(5) 0.28952(16) 0.0196(4) Uani 1 1 d . . . . .
H28A H -0.015780 0.647614 0.315229 0.029 Uiso 1 1 calc R U . . .
H28B H 0.107555 0.637701 0.249067 0.029 Uiso 1 1 calc R U . . .
H28C H 0.047289 0.673853 0.235682 0.029 Uiso 1 1 calc R U . . .
C29 C 0.30121(19) 0.67485(5) 0.35995(17) 0.0213(4) Uani 1 1 d . . . . .
H29A H 0.340028 0.655270 0.329297 0.032 Uiso 1 1 calc R U . . .
H29B H 0.361473 0.683069 0.428023 0.032 Uiso 1 1 calc R U . . .
H29C H 0.288919 0.691656 0.298656 0.032 Uiso 1 1 calc R U . . .
C30 C 0.1086(2) 0.69846(4) 0.44034(17) 0.0231(4) Uani 1 1 d . . . . .
H30A H 0.019795 0.694385 0.462476 0.035 Uiso 1 1 calc R U . . .
H30B H 0.101397 0.714710 0.377176 0.035 Uiso 1 1 calc R U . . .
H30C H 0.168450 0.706649 0.508703 0.035 Uiso 1 1 calc R U . . .
C31 C 0.27229(19) 0.55722(4) 0.75145(16) 0.0180(3) Uani 1 1 d . . . . .
C32 C 0.3698(2) 0.57149(5) 0.85329(18) 0.0289(4) Uani 1 1 d . . . . .
H32A H 0.450957 0.579014 0.823732 0.043 Uiso 1 1 calc R U . . .
H32B H 0.393353 0.554649 0.913226 0.043 Uiso 1 1 calc R U . . .
H32C H 0.327377 0.589918 0.887951 0.043 Uiso 1 1 calc R U . . .
C33 C 0.1453(2) 0.54434(5) 0.7960(2) 0.0335(5) Uani 1 1 d . . . . .
H33A H 0.083967 0.535484 0.729829 0.050 Uiso 1 1 calc R U . . .
H33B H 0.101416 0.562240 0.832341 0.050 Uiso 1 1 calc R U . . .
H33C H 0.169729 0.527113 0.854280 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3418(2) 0.52835(5) 0.70103(19) 0.0304(5) Uani 1 1 d . . . . .
H34A H 0.421548 0.536091 0.669706 0.046 Uiso 1 1 calc R U . . .
H34B H 0.280247 0.518158 0.637788 0.046 Uiso 1 1 calc R U . . .
H34C H 0.368096 0.512307 0.763294 0.046 Uiso 1 1 calc R U . . .
C35 C 0.19261(19) 0.27919(5) 0.14525(16) 0.0212(4) Uani 1 1 d . . . . .
H35A H 0.214820 0.294700 0.089651 0.025 Uiso 1 1 calc R U . . .
C36 C 0.24272(19) 0.24800(5) 0.14146(17) 0.0226(4) Uani 1 1 d . . . . .
H36A H 0.297709 0.242267 0.084021 0.027 Uiso 1 1 calc R U . . .
C37 C 0.21211(17) 0.22501(5) 0.22239(17) 0.0195(4) Uani 1 1 d . . . . .
C38 C 0.13280(18) 0.23502(4) 0.30553(16) 0.0189(4) Uani 1 1 d . . . . .
H38A H 0.111170 0.220136 0.363397 0.023 Uiso 1 1 calc R U . . .
C39 C 0.08565(18) 0.26676(4) 0.30341(16) 0.0172(3) Uani 1 1 d . . . . .
H39A H 0.031305 0.273225 0.360469 0.021 Uiso 1 1 calc R U . . .
C40 C 0.2639(2) 0.19053(5) 0.2189(2) 0.0276(4) Uani 1 1 d . . . . .
H40A H 0.245617 0.182269 0.137240 0.033 Uiso 1 1 calc R U . . .
H40B H 0.214950 0.176476 0.268541 0.033 Uiso 1 1 calc R U . . .
C41 C 0.41420(19) 0.18801(5) 0.26206(18) 0.0223(4) Uani 1 1 d . . . . .
H41A H 0.445071 0.165619 0.247782 0.027 Uiso 1 1 calc R U . . .
H41B H 0.462869 0.203309 0.216579 0.027 Uiso 1 1 calc R U . . .
C42 C 0.44728(18) 0.19592(5) 0.39302(17) 0.0208(4) Uani 1 1 d . . . . .
H42A H 0.425552 0.219105 0.405624 0.025 Uiso 1 1 calc R U . . .
H42B H 0.390333 0.182388 0.437327 0.025 Uiso 1 1 calc R U . . .
C43 C 0.59233(18) 0.18996(4) 0.44104(15) 0.0174(3) Uani 1 1 d . . . . .
C44 C 0.64758(19) 0.15872(4) 0.44171(16) 0.0195(4) Uani 1 1 d . . . . .
H44A H 0.595647 0.141041 0.406581 0.023 Uiso 1 1 calc R U . . .
C45 C 0.77773(19) 0.15355(4) 0.49347(16) 0.0186(4) Uani 1 1 d . . . . .
H45A H 0.813421 0.132108 0.492787 0.022 Uiso 1 1 calc R U . . .
C46 C 0.67566(19) 0.21492(4) 0.48883(17) 0.0205(4) Uani 1 1 d . . . . .
H46A H 0.644240 0.236803 0.486684 0.025 Uiso 1 1 calc R U . . .
C47 C 0.8052(2) 0.20770(5) 0.53976(17) 0.0209(4) Uani 1 1 d . . . . .
H47A H 0.860448 0.225079 0.572771 0.025 Uiso 1 1 calc R U . . .
O1S O 0.42426(16) 0.22147(4) 0.94523(13) 0.0311(3) Uani 1 1 d . . . . .
N1S N 0.49473(17) 0.18866(4) 0.80649(15) 0.0243(3) Uani 1 1 d . . . . .
C1S C 0.4191(2) 0.19597(5) 0.88924(18) 0.0256(4) Uani 1 1 d . . . . .
H1SA H 0.355985 0.180062 0.906055 0.031 Uiso 1 1 calc R U . . .
C2S C 0.5893(3) 0.21197(7) 0.7729(2) 0.0431(6) Uani 1 1 d . . . . .
H2SA H 0.591812 0.231171 0.824039 0.065 Uiso 1 1 calc R U . . .
H2SB H 0.562004 0.218584 0.691041 0.065 Uiso 1 1 calc R U . . .
H2SC H 0.678368 0.202010 0.780773 0.065 Uiso 1 1 calc R U . . .
C3S C 0.4839(3) 0.15765(6) 0.7444(2) 0.0397(6) Uani 1 1 d . . . . .
H3SA H 0.421347 0.143409 0.778255 0.060 Uiso 1 1 calc R U . . .
H3SB H 0.572045 0.147222 0.751903 0.060 Uiso 1 1 calc R U . . .
H3SC H 0.450952 0.161422 0.661054 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.1896(12) . ?
Cd1 O3 2.2145(12) 3_566 ?
Cd1 N3 2.2763(15) . ?
Cd1 O4 2.3578(13) 3_566 ?
Cd1 N4 2.3584(15) 4_465 ?
Cd1 O1 2.3897(13) . ?
O1 C1 1.239(2) . ?
O2 C2 1.295(2) . ?
O3 C23 1.297(2) . ?
O4 C24 1.240(2) . ?
N1 C4 1.304(2) . ?
N1 C15 1.399(2) . ?
N2 C21 1.311(2) . ?
N2 C18 1.397(2) . ?
N3 C39 1.340(2) . ?
N3 C35 1.346(2) . ?
N4 C47 1.339(2) . ?
N4 C45 1.345(2) . ?
C1 C6 1.467(2) . ?
C1 C2 1.513(2) . ?
C2 C3 1.391(2) . ?
C3 C4 1.457(2) . ?
C3 C7 1.543(2) . ?
C4 C5 1.474(2) . ?
C5 C6 1.341(2) . ?
C5 H5A 0.9500 . ?
C6 C11 1.527(2) . ?
C7 C9' 1.530(5) . ?
C7 C10' 1.531(5) . ?
C7 C8' 1.532(5) . ?
C7 C10 1.532(3) . ?
C7 C9 1.535(3) . ?
C7 C8 1.541(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11 C14 1.530(3) . ?
C11 C12 1.534(3) . ?
C11 C13 1.540(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.404(2) . ?
C15 C20 1.404(2) . ?
C16 C17 1.383(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.405(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.403(2) . ?
C19 C20 1.386(2) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.458(2) . ?
C21 C26 1.473(2) . ?
C22 C23 1.390(2) . ?
C22 C27 1.542(2) . ?
C23 C24 1.516(2) . ?
C24 C25 1.469(2) . ?
C25 C26 1.338(2) . ?
C25 C31 1.530(2) . ?
C26 H26A 0.9500 . ?
C27 C29 1.533(2) . ?
C27 C28 1.540(2) . ?
C27 C30 1.544(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.531(3) . ?
C31 C32 1.534(3) . ?
C31 C33 1.539(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.377(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.389(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.392(3) . ?
C37 C40 1.509(3) . ?
C38 C39 1.384(2) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C41 1.532(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.529(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.510(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C46 1.387(3) . ?
C43 C44 1.396(2) . ?
C44 C45 1.380(3) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.387(3) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
O1S C1S 1.224(3) . ?
N1S C1S 1.335(3) . ?
N1S C2S 1.441(3) . ?
N1S C3S 1.454(3) . ?
C1S H1SA 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?

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
O2 Cd1 O3 150.87(4) . 3_566 ?
O2 Cd1 N3 104.99(5) . . ?
O3 Cd1 N3 95.27(5) 3_566 . ?
O2 Cd1 O4 90.45(5) . 3_566 ?
O3 Cd1 O4 70.14(4) 3_566 3_566 ?
N3 Cd1 O4 164.54(5) . 3_566 ?
O2 Cd1 N4 98.75(5) . 4_465 ?
O3 Cd1 N4 100.73(5) 3_566 4_465 ?
N3 Cd1 N4 93.43(5) . 4_465 ?
O4 Cd1 N4 84.67(5) 3_566 4_465 ?
O2 Cd1 O1 70.16(4) . . ?
O3 Cd1 O1 85.74(5) 3_566 . ?
N3 Cd1 O1 101.04(5) . . ?
O4 Cd1 O1 83.39(5) 3_566 . ?
N4 Cd1 O1 163.58(5) 4_465 . ?
C1 O1 Cd1 110.68(11) . . ?
C2 O2 Cd1 116.60(10) . . ?
C23 O3 Cd1 117.66(11) . 3_566 ?
C24 O4 Cd1 113.50(11) . 3_566 ?
C4 N1 C15 121.76(15) . . ?
C21 N2 C18 122.31(15) . . ?
C39 N3 C35 117.69(16) . . ?
C39 N3 Cd1 122.38(12) . . ?
C35 N3 Cd1 119.55(12) . . ?
C47 N4 C45 117.08(16) . . ?
C47 N4 Cd1 120.57(12) . 4_666 ?
C45 N4 Cd1 115.45(12) . 4_666 ?
O1 C1 C6 121.12(15) . . ?
O1 C1 C2 118.15(15) . . ?
C6 C1 C2 120.68(14) . . ?
O2 C2 C3 124.81(15) . . ?
O2 C2 C1 114.52(14) . . ?
C3 C2 C1 120.67(15) . . ?
C2 C3 C4 116.40(14) . . ?
C2 C3 C7 118.52(14) . . ?
C4 C3 C7 124.64(14) . . ?
N1 C4 C3 121.06(15) . . ?
N1 C4 C5 119.20(15) . . ?
C3 C4 C5 119.74(15) . . ?
C6 C5 C4 124.65(15) . . ?
C6 C5 H5A 117.7 . . ?
C4 C5 H5A 117.7 . . ?
C5 C6 C1 115.70(15) . . ?
C5 C6 C11 123.71(15) . . ?
C1 C6 C11 120.50(15) . . ?
C9' C7 C10' 105.7(18) . . ?
C9' C7 C8' 111.4(19) . . ?
C10' C7 C8' 106(2) . . ?
C10 C7 C9 108.0(2) . . ?
C10 C7 C8 105.8(2) . . ?
C9 C7 C8 109.9(2) . . ?
C9' C7 C3 109.1(11) . . ?
C10' C7 C3 110.9(17) . . ?
C8' C7 C3 113.5(16) . . ?
C10 C7 C3 115.59(19) . . ?
C9 C7 C3 108.91(15) . . ?
C8 C7 C3 108.62(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8' H8'A 109.5 . . ?
C7 C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C7 C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C7 C9' H9'A 109.5 . . ?
C7 C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
C7 C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C7 C10' H10D 109.5 . . ?
C7 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C7 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C6 C11 C14 110.59(15) . . ?
C6 C11 C12 111.21(15) . . ?
C14 C11 C12 107.82(16) . . ?
C6 C11 C13 108.85(15) . . ?
C14 C11 C13 108.42(17) . . ?
C12 C11 C13 109.91(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 118.99(15) . . ?
N1 C15 C20 122.61(16) . . ?
C16 C15 C20 117.99(15) . . ?
C17 C16 C15 120.98(16) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C16 C17 C18 121.13(16) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
N2 C18 C19 122.66(15) . . ?
N2 C18 C17 118.96(15) . . ?
C19 C18 C17 117.73(15) . . ?
C20 C19 C18 121.17(16) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C19 C20 C15 120.87(16) . . ?
C19 C20 H20A 119.6 . . ?
C15 C20 H20A 119.6 . . ?
N2 C21 C22 120.05(15) . . ?
N2 C21 C26 119.31(15) . . ?
C22 C21 C26 120.55(15) . . ?
C23 C22 C21 117.08(15) . . ?
C23 C22 C27 123.96(15) . . ?
C21 C22 C27 118.79(14) . . ?
O3 C23 C22 126.30(16) . . ?
O3 C23 C24 113.82(14) . . ?
C22 C23 C24 119.88(15) . . ?
O4 C24 C25 120.45(15) . . ?
O4 C24 C23 118.19(15) . . ?
C25 C24 C23 121.34(15) . . ?
C26 C25 C24 115.63(15) . . ?
C26 C25 C31 124.74(15) . . ?
C24 C25 C31 119.63(15) . . ?
C25 C26 C21 124.42(16) . . ?
C25 C26 H26A 117.8 . . ?
C21 C26 H26A 117.8 . . ?
C29 C27 C28 109.94(15) . . ?
C29 C27 C22 109.43(14) . . ?
C28 C27 C22 110.41(14) . . ?
C29 C27 C30 106.49(15) . . ?
C28 C27 C30 106.25(15) . . ?
C22 C27 C30 114.18(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 C34 110.58(15) . . ?
C25 C31 C32 109.79(15) . . ?
C34 C31 C32 107.70(17) . . ?
C25 C31 C33 110.14(16) . . ?
C34 C31 C33 108.00(17) . . ?
C32 C31 C33 110.58(17) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 123.08(18) . . ?
N3 C35 H35A 118.5 . . ?
C36 C35 H35A 118.5 . . ?
C35 C36 C37 119.37(17) . . ?
C35 C36 H36A 120.3 . . ?
C37 C36 H36A 120.3 . . ?
C36 C37 C38 117.64(17) . . ?
C36 C37 C40 120.44(18) . . ?
C38 C37 C40 121.93(19) . . ?
C39 C38 C37 119.63(17) . . ?
C39 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
N3 C39 C38 122.57(17) . . ?
N3 C39 H39A 118.7 . . ?
C38 C39 H39A 118.7 . . ?
C37 C40 C41 112.67(16) . . ?
C37 C40 H40A 109.1 . . ?
C41 C40 H40A 109.1 . . ?
C37 C40 H40B 109.1 . . ?
C41 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C42 C41 C40 111.87(16) . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C43 C42 C41 113.00(15) . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C46 C43 C44 117.03(17) . . ?
C46 C43 C42 121.86(16) . . ?
C44 C43 C42 121.10(17) . . ?
C45 C44 C43 119.91(17) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
N4 C45 C44 122.95(17) . . ?
N4 C45 H45A 118.5 . . ?
C44 C45 H45A 118.5 . . ?
C47 C46 C43 119.49(17) . . ?
C47 C46 H46A 120.3 . . ?
C43 C46 H46A 120.3 . . ?
N4 C47 C46 123.41(18) . . ?
N4 C47 H47A 118.3 . . ?
C46 C47 H47A 118.3 . . ?
C1S N1S C2S 120.64(18) . . ?
C1S N1S C3S 122.32(19) . . ?
C2S N1S C3S 117.03(19) . . ?
O1S C1S N1S 125.4(2) . . ?
O1S C1S H1SA 117.3 . . ?
N1S C1S H1SA 117.3 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 C6 161.83(13) . . . . ?
Cd1 O1 C1 C2 -20.53(19) . . . . ?
Cd1 O2 C2 C3 -153.64(14) . . . . ?
Cd1 O2 C2 C1 26.49(18) . . . . ?
O1 C1 C2 O2 -1.8(2) . . . . ?
C6 C1 C2 O2 175.83(15) . . . . ?
O1 C1 C2 C3 178.30(16) . . . . ?
C6 C1 C2 C3 -4.0(2) . . . . ?
O2 C2 C3 C4 171.32(16) . . . . ?
C1 C2 C3 C4 -8.8(2) . . . . ?
O2 C2 C3 C7 -1.5(3) . . . . ?
C1 C2 C3 C7 178.39(15) . . . . ?
C15 N1 C4 C3 165.95(16) . . . . ?
C15 N1 C4 C5 -14.5(2) . . . . ?
C2 C3 C4 N1 -164.18(16) . . . . ?
C7 C3 C4 N1 8.1(3) . . . . ?
C2 C3 C4 C5 16.3(2) . . . . ?
C7 C3 C4 C5 -171.39(15) . . . . ?
N1 C4 C5 C6 168.97(17) . . . . ?
C3 C4 C5 C6 -11.5(3) . . . . ?
C4 C5 C6 C1 -1.7(2) . . . . ?
C4 C5 C6 C11 -178.33(16) . . . . ?
O1 C1 C6 C5 -173.05(16) . . . . ?
C2 C1 C6 C5 9.4(2) . . . . ?
O1 C1 C6 C11 3.7(3) . . . . ?
C2 C1 C6 C11 -173.89(15) . . . . ?
C2 C3 C7 C9' 90(2) . . . . ?
C4 C3 C7 C9' -83(2) . . . . ?
C2 C3 C7 C10' -154.3(18) . . . . ?
C4 C3 C7 C10' 33.6(18) . . . . ?
C2 C3 C7 C8' -35(2) . . . . ?
C4 C3 C7 C8' 153(2) . . . . ?
C2 C3 C7 C10 -174.2(3) . . . . ?
C4 C3 C7 C10 13.6(3) . . . . ?
C2 C3 C7 C9 64.1(3) . . . . ?
C4 C3 C7 C9 -108.1(2) . . . . ?
C2 C3 C7 C8 -55.6(3) . . . . ?
C4 C3 C7 C8 132.3(2) . . . . ?
C5 C6 C11 C14 -7.5(2) . . . . ?
C1 C6 C11 C14 176.07(16) . . . . ?
C5 C6 C11 C12 -127.23(19) . . . . ?
C1 C6 C11 C12 56.3(2) . . . . ?
C5 C6 C11 C13 111.5(2) . . . . ?
C1 C6 C11 C13 -64.9(2) . . . . ?
C4 N1 C15 C16 137.03(18) . . . . ?
C4 N1 C15 C20 -50.6(2) . . . . ?
N1 C15 C16 C17 174.99(16) . . . . ?
C20 C15 C16 C17 2.2(3) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C21 N2 C18 C19 44.6(2) . . . . ?
C21 N2 C18 C17 -144.87(17) . . . . ?
C16 C17 C18 N2 -174.47(16) . . . . ?
C16 C17 C18 C19 -3.4(3) . . . . ?
N2 C18 C19 C20 173.55(16) . . . . ?
C17 C18 C19 C20 2.9(3) . . . . ?
C18 C19 C20 C15 0.2(3) . . . . ?
N1 C15 C20 C19 -175.27(16) . . . . ?
C16 C15 C20 C19 -2.8(3) . . . . ?
C18 N2 C21 C22 -161.85(15) . . . . ?
C18 N2 C21 C26 21.6(2) . . . . ?
N2 C21 C22 C23 174.54(16) . . . . ?
C26 C21 C22 C23 -9.0(2) . . . . ?
N2 C21 C22 C27 -0.9(2) . . . . ?
C26 C21 C22 C27 175.55(15) . . . . ?
Cd1 O3 C23 C22 155.79(14) 3_566 . . . ?
Cd1 O3 C23 C24 -23.88(18) 3_566 . . . ?
C21 C22 C23 O3 -176.80(16) . . . . ?
C27 C22 C23 O3 -1.6(3) . . . . ?
C21 C22 C23 C24 2.9(2) . . . . ?
C27 C22 C23 C24 178.04(15) . . . . ?
Cd1 O4 C24 C25 -167.06(12) 3_566 . . . ?
Cd1 O4 C24 C23 14.56(19) 3_566 . . . ?
O3 C23 C24 O4 5.0(2) . . . . ?
C22 C23 C24 O4 -174.72(16) . . . . ?
O3 C23 C24 C25 -173.39(15) . . . . ?
C22 C23 C24 C25 6.9(2) . . . . ?
O4 C24 C25 C26 171.42(17) . . . . ?
C23 C24 C25 C26 -10.3(2) . . . . ?
O4 C24 C25 C31 -8.3(2) . . . . ?
C23 C24 C25 C31 170.05(15) . . . . ?
C24 C25 C26 C21 4.1(3) . . . . ?
C31 C25 C26 C21 -176.23(16) . . . . ?
N2 C21 C26 C25 -177.86(17) . . . . ?
C22 C21 C26 C25 5.6(3) . . . . ?
C23 C22 C27 C29 120.56(18) . . . . ?
C21 C22 C27 C29 -64.3(2) . . . . ?
C23 C22 C27 C28 -118.30(18) . . . . ?
C21 C22 C27 C28 56.8(2) . . . . ?
C23 C22 C27 C30 1.3(2) . . . . ?
C21 C22 C27 C30 176.45(16) . . . . ?
C26 C25 C31 C34 1.1(3) . . . . ?
C24 C25 C31 C34 -179.19(17) . . . . ?
C26 C25 C31 C32 119.9(2) . . . . ?
C24 C25 C31 C32 -60.5(2) . . . . ?
C26 C25 C31 C33 -118.1(2) . . . . ?
C24 C25 C31 C33 61.5(2) . . . . ?
C39 N3 C35 C36 1.4(3) . . . . ?
Cd1 N3 C35 C36 -171.67(15) . . . . ?
N3 C35 C36 C37 -0.4(3) . . . . ?
C35 C36 C37 C38 -1.0(3) . . . . ?
C35 C36 C37 C40 179.00(17) . . . . ?
C36 C37 C38 C39 1.3(3) . . . . ?
C40 C37 C38 C39 -178.69(17) . . . . ?
C35 N3 C39 C38 -1.1(3) . . . . ?
Cd1 N3 C39 C38 171.79(13) . . . . ?
C37 C38 C39 N3 -0.3(3) . . . . ?
C36 C37 C40 C41 72.7(2) . . . . ?
C38 C37 C40 C41 -107.4(2) . . . . ?
C37 C40 C41 C42 66.6(2) . . . . ?
C40 C41 C42 C43 173.51(16) . . . . ?
C41 C42 C43 C46 118.7(2) . . . . ?
C41 C42 C43 C44 -62.9(2) . . . . ?
C46 C43 C44 C45 3.0(3) . . . . ?
C42 C43 C44 C45 -175.50(17) . . . . ?
C47 N4 C45 C44 -2.9(3) . . . . ?
Cd1 N4 C45 C44 148.26(15) 4_666 . . . ?
C43 C44 C45 N4 0.1(3) . . . . ?
C44 C43 C46 C47 -3.4(3) . . . . ?
C42 C43 C46 C47 175.13(17) . . . . ?
C45 N4 C47 C46 2.5(3) . . . . ?
Cd1 N4 C47 C46 -147.10(16) 4_666 . . . ?
C43 C46 C47 N4 0.7(3) . . . . ?
C2S N1S C1S O1S -2.3(3) . . . . ?
C3S N1S C1S O1S 179.3(2) . . . . ?

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
C36 H36A O1S 0.95 2.34 3.285(2) 172.9 1_554 yes
C2S H2SC O3 0.98 2.64 3.594(3) 164.5 2_646 yes

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_cdqnphnprdipy_2
_database_code_depnum_ccdc_archive 'CCDC 2339356'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H70 Cd N6 O6'
_chemical_formula_weight         999.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4450(12)
_cell_length_b                   15.1029(14)
_cell_length_c                   15.5578(15)
_cell_angle_alpha                94.759(3)
_cell_angle_beta                 113.190(3)
_cell_angle_gamma                103.711(3)
_cell_volume                     2559.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.90

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             1052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.480
_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6071
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus source'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30652
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.453
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11662
_reflns_number_gt                9316
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       APEX3
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2018/3
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+2.7103P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11662
_refine_ls_number_parameters     611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.70975(2) 0.28121(2) 0.19204(2) 0.01599(6) Uani 1 1 d . . . . .
O1 O 0.65060(16) 0.29555(13) 0.32066(13) 0.0212(4) Uani 1 1 d . . . . .
O2 O 0.51306(16) 0.26603(13) 0.13484(13) 0.0188(4) Uani 1 1 d . . . . .
O3 O 0.12306(16) -0.25708(12) 0.70292(13) 0.0197(4) Uani 1 1 d . . . . .
O4 O 0.32934(17) -0.12213(13) 0.79316(13) 0.0216(4) Uani 1 1 d . . . . .
N1 N 0.18926(19) 0.09533(15) 0.19975(15) 0.0168(5) Uani 1 1 d . . . . .
N2 N 0.03573(19) -0.10952(14) 0.43833(15) 0.0164(5) Uani 1 1 d . . . . .
N3 N 0.8080(2) 0.43669(15) 0.21730(16) 0.0184(5) Uani 1 1 d . . . . .
N4 N 1.26585(19) 0.75411(15) -0.05506(16) 0.0172(5) Uani 1 1 d . . . . .
C1 C 0.5384(2) 0.26550(17) 0.29376(18) 0.0157(5) Uani 1 1 d . . . . .
C2 C 0.4575(2) 0.24090(17) 0.18767(18) 0.0145(5) Uani 1 1 d . . . . .
C3 C 0.3341(2) 0.19138(16) 0.15338(18) 0.0134(5) Uani 1 1 d . . . . .
C4 C 0.2924(2) 0.16062(17) 0.22427(18) 0.0141(5) Uani 1 1 d . . . . .
C5 C 0.3673(2) 0.20462(17) 0.32639(18) 0.0151(5) Uani 1 1 d . . . . .
H5A H 0.329464 0.196112 0.368775 0.018 Uiso 1 1 calc R U . . .
C6 C 0.4851(2) 0.25569(17) 0.36279(18) 0.0146(5) Uani 1 1 d . . . . .
C7 C 0.2582(2) 0.15977(17) 0.04443(18) 0.0163(5) Uani 1 1 d . . . . .
C8 C 0.1203(2) 0.1128(2) 0.01026(19) 0.0211(6) Uani 1 1 d . . . . .
H8A H 0.085681 0.153375 0.037141 0.032 Uiso 1 1 calc R U . . .
H8B H 0.108017 0.053401 0.031446 0.032 Uiso 1 1 calc R U . . .
H8C H 0.079435 0.101737 -0.059536 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2672(3) 0.24400(19) -0.0050(2) 0.0243(6) Uani 1 1 d . . . . .
H9A H 0.235391 0.289072 0.018926 0.036 Uiso 1 1 calc R U . . .
H9B H 0.218998 0.223034 -0.074066 0.036 Uiso 1 1 calc R U . . .
H9C H 0.352911 0.273355 0.008753 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3100(3) 0.0900(2) 0.0072(2) 0.0238(6) Uani 1 1 d . . . . .
H10A H 0.304750 0.036402 0.038375 0.036 Uiso 1 1 calc R U . . .
H10B H 0.395724 0.120206 0.021562 0.036 Uiso 1 1 calc R U . . .
H10C H 0.262528 0.069176 -0.061908 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5645(2) 0.29694(18) 0.46894(18) 0.0176(6) Uani 1 1 d . . . . .
C12 C 0.6333(3) 0.4002(2) 0.4850(2) 0.0290(7) Uani 1 1 d . . . . .
H12A H 0.574369 0.434898 0.459200 0.043 Uiso 1 1 calc R U . . .
H12B H 0.687404 0.406682 0.452632 0.043 Uiso 1 1 calc R U . . .
H12C H 0.682177 0.424782 0.553537 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6570(3) 0.2422(2) 0.5093(2) 0.0307(7) Uani 1 1 d . . . . .
H13A H 0.613038 0.176192 0.498127 0.046 Uiso 1 1 calc R U . . .
H13B H 0.705240 0.266070 0.577950 0.046 Uiso 1 1 calc R U . . .
H13C H 0.711712 0.249361 0.477392 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4862(3) 0.2898(2) 0.52481(19) 0.0252(6) Uani 1 1 d . . . . .
H14A H 0.443778 0.224294 0.518177 0.038 Uiso 1 1 calc R U . . .
H14B H 0.425869 0.323581 0.499630 0.038 Uiso 1 1 calc R U . . .
H14C H 0.538835 0.316937 0.592350 0.038 Uiso 1 1 calc R U . . .
C15 C 0.1592(2) 0.05098(17) 0.26640(18) 0.0146(5) Uani 1 1 d . . . . .
C16 C 0.0380(2) 0.03128(18) 0.25624(18) 0.0166(5) Uani 1 1 d . . . . .
H16A H -0.019116 0.053122 0.208414 0.020 Uiso 1 1 calc R U . . .
C17 C 0.0008(2) -0.01930(18) 0.31473(18) 0.0170(5) Uani 1 1 d . . . . .
H17A H -0.081458 -0.031375 0.306531 0.020 Uiso 1 1 calc R U . . .
C18 C 0.0819(2) -0.05337(17) 0.38618(18) 0.0146(5) Uani 1 1 d . . . . .
C19 C 0.2014(2) -0.03792(17) 0.39289(18) 0.0158(5) Uani 1 1 d . . . . .
H19A H 0.257148 -0.063158 0.437837 0.019 Uiso 1 1 calc R U . . .
C20 C 0.2385(2) 0.01371(17) 0.33460(18) 0.0166(5) Uani 1 1 d . . . . .
H20A H 0.319912 0.024055 0.341130 0.020 Uiso 1 1 calc R U . . .
C21 C 0.0963(2) -0.10616(17) 0.52956(18) 0.0136(5) Uani 1 1 d . . . . .
C22 C 0.0528(2) -0.17792(17) 0.57490(18) 0.0156(5) Uani 1 1 d . . . . .
C23 C 0.1378(2) -0.18769(17) 0.66052(19) 0.0153(5) Uani 1 1 d . . . . .
C24 C 0.2593(2) -0.11361(17) 0.71342(18) 0.0149(5) Uani 1 1 d . . . . .
C25 C 0.2921(2) -0.03231(17) 0.67344(18) 0.0140(5) Uani 1 1 d . . . . .
C26 C 0.2112(2) -0.03090(17) 0.58672(18) 0.0152(5) Uani 1 1 d . . . . .
H26A H 0.228571 0.021936 0.559880 0.018 Uiso 1 1 calc R U . . .
C27 C -0.0745(2) -0.25027(19) 0.5245(2) 0.0208(6) Uani 1 1 d . . . . .
C28 C -0.1247(3) -0.2830(2) 0.5958(2) 0.0287(7) Uani 1 1 d . . . . .
H28A H -0.208154 -0.324934 0.560958 0.043 Uiso 1 1 calc R U . . .
H28B H -0.125647 -0.229082 0.634848 0.043 Uiso 1 1 calc R U . . .
H28C H -0.072526 -0.315973 0.637106 0.043 Uiso 1 1 calc R U . . .
C29 C -0.0629(3) -0.3329(3) 0.4705(3) 0.0566(12) Uani 1 1 d . . . . .
H29A H -0.141273 -0.382025 0.442312 0.085 Uiso 1 1 calc R U . . .
H29B H 0.000359 -0.356374 0.514324 0.085 Uiso 1 1 calc R U . . .
H29C H -0.040231 -0.313768 0.419723 0.085 Uiso 1 1 calc R U . . .
C30 C -0.1735(3) -0.2112(3) 0.4587(3) 0.0638(14) Uani 1 1 d . . . . .
H30A H -0.254369 -0.255324 0.439705 0.096 Uiso 1 1 calc R U . . .
H30B H -0.160115 -0.201449 0.401704 0.096 Uiso 1 1 calc R U . . .
H30C H -0.169014 -0.151793 0.492596 0.096 Uiso 1 1 calc R U . . .
C31 C 0.4160(2) 0.04252(17) 0.72937(18) 0.0152(5) Uani 1 1 d . . . . .
C32 C 0.4231(3) 0.0890(2) 0.8233(2) 0.0254(6) Uani 1 1 d . . . . .
H32A H 0.502692 0.136035 0.858487 0.038 Uiso 1 1 calc R U . . .
H32B H 0.413204 0.042087 0.861623 0.038 Uiso 1 1 calc R U . . .
H32C H 0.357827 0.118809 0.809929 0.038 Uiso 1 1 calc R U . . .
C33 C 0.5187(2) -0.00361(19) 0.7489(2) 0.0222(6) Uani 1 1 d . . . . .
H33A H 0.598110 0.044403 0.777139 0.033 Uiso 1 1 calc R U . . .
H33B H 0.507936 -0.038983 0.688851 0.033 Uiso 1 1 calc R U . . .
H33C H 0.515634 -0.045656 0.793138 0.033 Uiso 1 1 calc R U . . .
C34 C 0.4347(2) 0.11675(19) 0.6714(2) 0.0224(6) Uani 1 1 d . . . . .
H34A H 0.514053 0.163546 0.708400 0.034 Uiso 1 1 calc R U . . .
H34B H 0.369363 0.146578 0.656848 0.034 Uiso 1 1 calc R U . . .
H34C H 0.432565 0.087744 0.611815 0.034 Uiso 1 1 calc R U . . .
C35 C 0.7565(2) 0.49461(18) 0.1660(2) 0.0207(6) Uani 1 1 d . . . . .
H35A H 0.672757 0.472024 0.121982 0.025 Uiso 1 1 calc R U . . .
C36 C 0.8199(2) 0.58602(19) 0.1744(2) 0.0209(6) Uani 1 1 d . . . . .
H36A H 0.779635 0.624593 0.136384 0.025 Uiso 1 1 calc R U . . .
C37 C 0.9422(2) 0.62123(18) 0.23843(18) 0.0166(5) Uani 1 1 d . . . . .
C38 C 0.9947(2) 0.56071(18) 0.2915(2) 0.0221(6) Uani 1 1 d . . . . .
H38A H 1.078201 0.581597 0.336273 0.027 Uiso 1 1 calc R U . . .
C39 C 0.9265(3) 0.47072(19) 0.2798(2) 0.0234(6) Uani 1 1 d . . . . .
H39A H 0.964512 0.430906 0.317308 0.028 Uiso 1 1 calc R U . . .
C40 C 1.0172(2) 0.71707(18) 0.24415(19) 0.0188(6) Uani 1 1 d . . . . .
H40A H 1.086846 0.740038 0.307992 0.023 Uiso 1 1 calc R U . . .
H40B H 0.966587 0.760219 0.233864 0.023 Uiso 1 1 calc R U . . .
C41 C 1.0645(3) 0.71281(19) 0.1673(2) 0.0230(6) Uani 1 1 d . . . . .
H41A H 1.099081 0.659859 0.170248 0.028 Uiso 1 1 calc R U . . .
H41B H 0.994292 0.699996 0.104046 0.028 Uiso 1 1 calc R U . . .
C42 C 1.1617(2) 0.80053(18) 0.1747(2) 0.0207(6) Uani 1 1 d . . . . .
H42A H 1.127787 0.853924 0.169729 0.025 Uiso 1 1 calc R U . . .
H42B H 1.232899 0.814313 0.237516 0.025 Uiso 1 1 calc R U . . .
C43 C 1.2021(2) 0.78732(18) 0.09620(19) 0.0190(6) Uani 1 1 d . . . . .
C44 C 1.1843(2) 0.84098(18) 0.0268(2) 0.0216(6) Uani 1 1 d . . . . .
H44A H 1.149399 0.890082 0.029443 0.026 Uiso 1 1 calc R U . . .
C45 C 1.2174(2) 0.82310(19) -0.0463(2) 0.0227(6) Uani 1 1 d . . . . .
H45A H 1.205320 0.861417 -0.092633 0.027 Uiso 1 1 calc R U . . .
C46 C 1.2556(2) 0.71729(18) 0.08920(19) 0.0200(6) Uani 1 1 d . . . . .
H46A H 1.271848 0.679883 0.136268 0.024 Uiso 1 1 calc R U . . .
C47 C 1.2848(2) 0.70275(18) 0.01322(19) 0.0196(6) Uani 1 1 d . . . . .
H47A H 1.320055 0.654139 0.008997 0.024 Uiso 1 1 calc R U . . .
O1S O 0.6282(3) 0.4914(2) -0.04589(19) 0.0786(11) Uani 1 1 d . . . . .
O2S O 1.2737(2) 0.57586(16) 0.25017(16) 0.0441(6) Uani 1 1 d . . . . .
N1S N 0.4841(2) 0.45315(17) -0.19788(18) 0.0326(6) Uani 1 1 d . . . . .
N2S N 1.1565(3) 0.42666(17) 0.17981(19) 0.0334(6) Uani 1 1 d . . . . .
C1S C 0.5709(4) 0.5118(2) -0.1212(2) 0.0460(10) Uani 1 1 d . . . . .
H1SA H 0.590678 0.575661 -0.124984 0.055 Uiso 1 1 calc R U . . .
C2S C 0.4330(4) 0.4843(2) -0.2868(2) 0.0443(9) Uani 1 1 d . . . . .
H2SA H 0.468666 0.551640 -0.276669 0.066 Uiso 1 1 calc R U . . .
H2SB H 0.344090 0.469597 -0.309403 0.066 Uiso 1 1 calc R U . . .
H2SC H 0.451477 0.452766 -0.334586 0.066 Uiso 1 1 calc R U . . .
C3S C 0.4469(4) 0.3544(2) -0.2003(3) 0.0496(10) Uani 1 1 d . . . . .
H3SA H 0.468806 0.343563 -0.135066 0.074 Uiso 1 1 calc R U . . .
H3SB H 0.488531 0.323435 -0.229595 0.074 Uiso 1 1 calc R U . . .
H3SC H 0.358221 0.329198 -0.237702 0.074 Uiso 1 1 calc R U . . .
C4S C 1.2459(3) 0.4921(3) 0.2491(2) 0.0388(8) Uani 1 1 d . . . . .
H4SA H 1.293912 0.472377 0.304097 0.047 Uiso 1 1 calc R U . . .
C5S C 1.1258(5) 0.3297(3) 0.1836(3) 0.0628(13) Uani 1 1 d . . . . .
H5SA H 1.184692 0.319925 0.243340 0.094 Uiso 1 1 calc R U . . .
H5SB H 1.128240 0.293683 0.129454 0.094 Uiso 1 1 calc R U . . .
H5SC H 1.043332 0.309404 0.180740 0.094 Uiso 1 1 calc R U . . .
C6S C 1.0794(4) 0.4524(3) 0.0933(3) 0.0645(14) Uani 1 1 d . . . . .
H6SA H 1.102664 0.520289 0.100983 0.097 Uiso 1 1 calc R U . . .
H6SB H 0.993547 0.429000 0.081987 0.097 Uiso 1 1 calc R U . . .
H6SC H 1.090309 0.425301 0.038984 0.097 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.1957(18) . ?
Cd1 O3 2.2165(18) 2_656 ?
Cd1 N3 2.296(2) . ?
Cd1 N4 2.306(2) 2_765 ?
Cd1 O4 2.3850(18) 2_656 ?
Cd1 O1 2.3993(19) . ?
O1 C1 1.240(3) . ?
O2 C2 1.294(3) . ?
O3 C23 1.298(3) . ?
O4 C24 1.242(3) . ?
N1 C4 1.310(3) . ?
N1 C15 1.402(3) . ?
N2 C21 1.309(3) . ?
N2 C18 1.400(3) . ?
N3 C35 1.338(3) . ?
N3 C39 1.345(3) . ?
N4 C45 1.344(3) . ?
N4 C47 1.346(3) . ?
C1 C6 1.469(4) . ?
C1 C2 1.513(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.457(4) . ?
C3 C7 1.544(3) . ?
C4 C5 1.483(3) . ?
C5 C6 1.342(3) . ?
C6 C11 1.531(3) . ?
C7 C10 1.541(4) . ?
C7 C8 1.541(3) . ?
C7 C9 1.544(4) . ?
C11 C14 1.533(4) . ?
C11 C12 1.536(4) . ?
C11 C13 1.541(4) . ?
C15 C20 1.398(4) . ?
C15 C16 1.407(4) . ?
C16 C17 1.380(4) . ?
C17 C18 1.406(4) . ?
C18 C19 1.409(4) . ?
C19 C20 1.385(4) . ?
C21 C22 1.454(3) . ?
C21 C26 1.479(3) . ?
C22 C23 1.383(4) . ?
C22 C27 1.542(3) . ?
C23 C24 1.510(3) . ?
C24 C25 1.466(3) . ?
C25 C26 1.334(4) . ?
C25 C31 1.538(3) . ?
C27 C29 1.514(5) . ?
C27 C28 1.535(4) . ?
C27 C30 1.539(4) . ?
C31 C34 1.527(4) . ?
C31 C32 1.528(4) . ?
C31 C33 1.537(4) . ?
C35 C36 1.385(4) . ?
C36 C37 1.388(4) . ?
C37 C38 1.388(4) . ?
C37 C40 1.499(4) . ?
C38 C39 1.375(4) . ?
C40 C41 1.530(4) . ?
C41 C42 1.528(4) . ?
C42 C43 1.509(4) . ?
C43 C44 1.383(4) . ?
C43 C46 1.395(4) . ?
C44 C45 1.380(4) . ?
C46 C47 1.382(4) . ?
O1S C1S 1.217(4) . ?
O2S C4S 1.226(4) . ?
N1S C1S 1.315(4) . ?
N1S C3S 1.446(4) . ?
N1S C2S 1.449(4) . ?
N2S C4S 1.317(4) . ?
N2S C5S 1.435(4) . ?
N2S C6S 1.459(4) . ?

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
O2 Cd1 O3 150.93(7) . 2_656 ?
O2 Cd1 N3 106.90(7) . . ?
O3 Cd1 N3 91.54(7) 2_656 . ?
O2 Cd1 N4 101.91(7) . 2_765 ?
O3 Cd1 N4 99.10(7) 2_656 2_765 ?
N3 Cd1 N4 93.48(8) . 2_765 ?
O2 Cd1 O4 90.06(7) . 2_656 ?
O3 Cd1 O4 69.63(6) 2_656 2_656 ?
N3 Cd1 O4 161.12(7) . 2_656 ?
N4 Cd1 O4 91.00(7) 2_765 2_656 ?
O2 Cd1 O1 70.23(6) . . ?
O3 Cd1 O1 86.18(7) 2_656 . ?
N3 Cd1 O1 95.26(7) . . ?
N4 Cd1 O1 169.66(7) 2_765 . ?
O4 Cd1 O1 82.48(7) 2_656 . ?
C1 O1 Cd1 112.66(16) . . ?
C2 O2 Cd1 117.89(15) . . ?
C23 O3 Cd1 117.30(15) . 2_656 ?
C24 O4 Cd1 110.98(16) . 2_656 ?
C4 N1 C15 122.4(2) . . ?
C21 N2 C18 123.5(2) . . ?
C35 N3 C39 117.3(2) . . ?
C35 N3 Cd1 122.91(17) . . ?
C39 N3 Cd1 119.47(18) . . ?
C45 N4 C47 116.9(2) . . ?
C45 N4 Cd1 119.23(18) . 2_765 ?
C47 N4 Cd1 123.46(18) . 2_765 ?
O1 C1 C6 121.1(2) . . ?
O1 C1 C2 118.2(2) . . ?
C6 C1 C2 120.7(2) . . ?
O2 C2 C3 124.9(2) . . ?
O2 C2 C1 114.8(2) . . ?
C3 C2 C1 120.2(2) . . ?
C2 C3 C4 116.3(2) . . ?
C2 C3 C7 118.3(2) . . ?
C4 C3 C7 124.6(2) . . ?
N1 C4 C3 121.4(2) . . ?
N1 C4 C5 119.0(2) . . ?
C3 C4 C5 119.5(2) . . ?
C6 C5 C4 124.2(2) . . ?
C5 C6 C1 115.2(2) . . ?
C5 C6 C11 124.3(2) . . ?
C1 C6 C11 120.3(2) . . ?
C10 C7 C8 107.4(2) . . ?
C10 C7 C9 109.0(2) . . ?
C8 C7 C9 105.5(2) . . ?
C10 C7 C3 108.5(2) . . ?
C8 C7 C3 116.0(2) . . ?
C9 C7 C3 110.2(2) . . ?
C6 C11 C14 111.0(2) . . ?
C6 C11 C12 111.4(2) . . ?
C14 C11 C12 107.6(2) . . ?
C6 C11 C13 109.1(2) . . ?
C14 C11 C13 108.2(2) . . ?
C12 C11 C13 109.6(2) . . ?
C20 C15 N1 123.3(2) . . ?
C20 C15 C16 117.6(2) . . ?
N1 C15 C16 118.6(2) . . ?
C17 C16 C15 121.0(2) . . ?
C16 C17 C18 121.5(2) . . ?
N2 C18 C17 118.3(2) . . ?
N2 C18 C19 123.8(2) . . ?
C17 C18 C19 117.5(2) . . ?
C20 C19 C18 120.7(2) . . ?
C19 C20 C15 121.7(2) . . ?
N2 C21 C22 120.2(2) . . ?
N2 C21 C26 120.3(2) . . ?
C22 C21 C26 119.5(2) . . ?
C23 C22 C21 116.6(2) . . ?
C23 C22 C27 120.1(2) . . ?
C21 C22 C27 122.6(2) . . ?
O3 C23 C22 125.5(2) . . ?
O3 C23 C24 114.2(2) . . ?
C22 C23 C24 120.3(2) . . ?
O4 C24 C25 120.8(2) . . ?
O4 C24 C23 118.1(2) . . ?
C25 C24 C23 121.1(2) . . ?
C26 C25 C24 115.9(2) . . ?
C26 C25 C31 124.1(2) . . ?
C24 C25 C31 119.9(2) . . ?
C25 C26 C21 124.4(2) . . ?
C29 C27 C28 109.2(3) . . ?
C29 C27 C30 111.4(3) . . ?
C28 C27 C30 102.9(3) . . ?
C29 C27 C22 108.1(2) . . ?
C28 C27 C22 111.9(2) . . ?
C30 C27 C22 113.3(2) . . ?
C34 C31 C32 108.9(2) . . ?
C34 C31 C33 107.7(2) . . ?
C32 C31 C33 110.2(2) . . ?
C34 C31 C25 110.9(2) . . ?
C32 C31 C25 110.3(2) . . ?
C33 C31 C25 108.7(2) . . ?
N3 C35 C36 122.9(2) . . ?
C35 C36 C37 120.0(3) . . ?
C38 C37 C36 116.7(2) . . ?
C38 C37 C40 121.3(2) . . ?
C36 C37 C40 121.8(2) . . ?
C39 C38 C37 120.4(3) . . ?
N3 C39 C38 122.8(3) . . ?
C37 C40 C41 108.4(2) . . ?
C42 C41 C40 115.2(2) . . ?
C43 C42 C41 110.2(2) . . ?
C44 C43 C46 117.3(3) . . ?
C44 C43 C42 122.1(3) . . ?
C46 C43 C42 120.5(2) . . ?
C45 C44 C43 119.9(3) . . ?
N4 C45 C44 123.2(3) . . ?
C47 C46 C43 119.5(3) . . ?
N4 C47 C46 123.2(3) . . ?
C1S N1S C3S 121.8(3) . . ?
C1S N1S C2S 120.4(3) . . ?
C3S N1S C2S 117.3(3) . . ?
C4S N2S C5S 124.5(3) . . ?
C4S N2S C6S 119.2(3) . . ?
C5S N2S C6S 116.2(3) . . ?
O1S C1S N1S 125.7(3) . . ?
O2S C4S N2S 126.9(3) . . ?

_refine_diff_density_max         0.975
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_mina4
_database_code_depnum_ccdc_archive 'CCDC 2163991'
loop_
_audit_author_name
_audit_author_address
'Ilya Yakushev'
;Kurnakov Institute of general and inorganic chemistry, RAS
Russia
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H49 Cd N3 O5'
_chemical_formula_sum            'C37 H49 Cd N3 O5'
_chemical_formula_weight         728.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0021 '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 -0.5784 1.4694 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.372(8)
_cell_length_b                   10.139(3)
_cell_length_c                   22.227(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.261(15)
_cell_angle_gamma                90
_cell_volume                     3619(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15620
_cell_measurement_theta_min      1.915
_cell_measurement_theta_max      30.970

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.868
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.79313
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       φ
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53524
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         30.970
_diffrn_reflns_theta_full        28.417
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8220
_reflns_number_gt                5574
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+4.4888P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00128(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8220
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1070
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.04828(2) 0.13025(3) 0.47382(2) 0.02917(9) Uani 1 1 d . . . . .
O1 O 0.08661(15) 0.2523(3) 0.40436(13) 0.0339(6) Uani 1 1 d . . . . .
O2 O 0.18352(16) 0.2157(3) 0.51398(13) 0.0358(6) Uani 1 1 d . . . . .
O3 O 0.87354(16) 0.0505(3) 0.54834(12) 0.0346(6) Uani 1 1 d . . . . .
O4 O 0.92851(14) 0.0195(3) 0.44635(12) 0.0285(6) Uani 1 1 d . . . . .
O5 O -0.00227(17) 0.2883(3) 0.53007(13) 0.0369(6) Uani 1 1 d . . . . .
N1 N 0.33160(19) 0.3146(3) 0.32960(15) 0.0338(7) Uani 1 1 d . . . . .
N2 N 0.67181(18) 0.2032(3) 0.34347(15) 0.0303(7) Uani 1 1 d . . . . .
N3 N 0.06716(19) 0.3906(3) 0.61555(14) 0.0332(7) Uani 1 1 d . . . . .
C1 C 0.1648(2) 0.2831(4) 0.40982(18) 0.0306(8) Uani 1 1 d . . . . .
C2 C 0.2015(2) 0.3261(4) 0.36235(18) 0.0298(8) Uani 1 1 d . . . . .
C3 C 0.2927(2) 0.3257(4) 0.37526(18) 0.0305(8) Uani 1 1 d . . . . .
C4 C 0.3386(2) 0.3354(4) 0.43903(18) 0.0329(9) Uani 1 1 d . . . . .
H4 H 0.395769 0.359386 0.445854 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3041(2) 0.3120(4) 0.48811(18) 0.0303(8) Uani 1 1 d . . . . .
C6 C 0.2165(2) 0.2663(4) 0.47370(18) 0.0298(8) Uani 1 1 d . . . . .
C7 C 0.1505(2) 0.3505(4) 0.29760(17) 0.0323(8) Uani 1 1 d . . . . .
C8 C 0.0662(2) 0.4158(4) 0.30032(19) 0.0368(9) Uani 1 1 d . . . . .
H8A H 0.031970 0.354423 0.318770 0.055 Uiso 1 1 calc R U . . .
H8B H 0.037385 0.438385 0.258707 0.055 Uiso 1 1 calc R U . . .
H8C H 0.075824 0.496162 0.325213 0.055 Uiso 1 1 calc R U . . .
C9 C 0.1347(3) 0.2187(5) 0.2638(2) 0.0446(11) Uani 1 1 d . . . . .
H9A H 0.187891 0.179846 0.259112 0.067 Uiso 1 1 calc R U . . .
H9B H 0.099802 0.233205 0.223160 0.067 Uiso 1 1 calc R U . . .
H9C H 0.106107 0.158521 0.287333 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1931(3) 0.4477(5) 0.26031(19) 0.0413(10) Uani 1 1 d . . . . .
H10A H 0.210922 0.526231 0.285133 0.062 Uiso 1 1 calc R U . . .
H10B H 0.153741 0.473498 0.223066 0.062 Uiso 1 1 calc R U . . .
H10C H 0.241731 0.405312 0.248992 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3500(2) 0.3242(4) 0.55456(18) 0.0339(9) Uani 1 1 d . . . . .
C12 C 0.3666(3) 0.1846(4) 0.5819(2) 0.0461(11) Uani 1 1 d . . . . .
H12A H 0.313465 0.139282 0.580907 0.069 Uiso 1 1 calc R U . . .
H12B H 0.396862 0.191244 0.624407 0.069 Uiso 1 1 calc R U . . .
H12C H 0.400004 0.134551 0.557702 0.069 Uiso 1 1 calc R U . . .
C13 C 0.4341(2) 0.3936(5) 0.55834(19) 0.0408(10) Uani 1 1 d . . . . .
H13A H 0.469203 0.341583 0.536201 0.061 Uiso 1 1 calc R U . . .
H13B H 0.461850 0.402178 0.601414 0.061 Uiso 1 1 calc R U . . .
H13C H 0.425100 0.481438 0.539807 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2986(2) 0.4039(4) 0.59272(19) 0.0382(10) Uani 1 1 d . . . . .
H14A H 0.284663 0.490027 0.573453 0.057 Uiso 1 1 calc R U . . .
H14B H 0.331107 0.416404 0.634267 0.057 Uiso 1 1 calc R U . . .
H14C H 0.247200 0.356013 0.594795 0.057 Uiso 1 1 calc R U . . .
C15 C 0.4176(2) 0.2897(4) 0.33832(18) 0.0310(8) Uani 1 1 d . . . . .
C16 C 0.4648(2) 0.3611(4) 0.30321(17) 0.0335(8) Uani 1 1 d . . . . .
H16 H 0.439119 0.429080 0.276687 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5483(2) 0.3337(4) 0.30677(18) 0.0328(9) Uani 1 1 d . . . . .
H17 H 0.579253 0.383259 0.282660 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5880(2) 0.2342(4) 0.34525(17) 0.0299(8) Uani 1 1 d . . . . .
C19 C 0.5403(2) 0.1590(4) 0.37846(19) 0.0357(9) Uani 1 1 d . . . . .
H19 H 0.565428 0.088536 0.403602 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4564(2) 0.1869(4) 0.37482(19) 0.0344(9) Uani 1 1 d . . . . .
H20 H 0.424910 0.135002 0.397619 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7282(2) 0.1870(4) 0.39324(18) 0.0288(8) Uani 1 1 d . . . . .
C22 C 0.8105(2) 0.1320(4) 0.38837(16) 0.0286(7) Uani 1 1 d . . . . .
C23 C 0.8579(2) 0.0863(4) 0.44171(17) 0.0281(8) Uani 1 1 d . . . . .
C24 C 0.8316(2) 0.1033(4) 0.50220(17) 0.0282(8) Uani 1 1 d . . . . .
C25 C 0.7575(2) 0.1823(4) 0.50710(18) 0.0299(8) Uani 1 1 d . . . . .
C26 C 0.7107(2) 0.2202(4) 0.45346(17) 0.0307(8) Uani 1 1 d . . . . .
H26 H 0.662858 0.272256 0.454673 0.037 Uiso 1 1 calc R U . . .
C27 C 0.8322(2) 0.1114(4) 0.32431(16) 0.0285(8) Uani 1 1 d . . . . .
C28 C 0.8122(2) 0.2339(4) 0.28346(18) 0.0332(9) Uani 1 1 d . . . . .
H28A H 0.752289 0.252030 0.276812 0.050 Uiso 1 1 calc R U . . .
H28B H 0.828337 0.217906 0.243893 0.050 Uiso 1 1 calc R U . . .
H28C H 0.843084 0.309771 0.303585 0.050 Uiso 1 1 calc R U . . .
C29 C 0.7833(2) -0.0084(4) 0.29499(19) 0.0344(9) Uani 1 1 d . . . . .
H29A H 0.801372 -0.087128 0.319563 0.052 Uiso 1 1 calc R U . . .
H29B H 0.793411 -0.020799 0.253338 0.052 Uiso 1 1 calc R U . . .
H29C H 0.723673 0.006006 0.293271 0.052 Uiso 1 1 calc R U . . .
C30 C 0.9257(2) 0.0849(4) 0.32576(18) 0.0311(8) Uani 1 1 d . . . . .
H30A H 0.959271 0.152998 0.350345 0.047 Uiso 1 1 calc R U . . .
H30B H 0.936224 0.086700 0.283847 0.047 Uiso 1 1 calc R U . . .
H30C H 0.940821 -0.001902 0.344001 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7344(2) 0.2026(4) 0.56953(18) 0.0358(9) Uani 1 1 d . . . . .
C32 C 0.8054(3) 0.2671(5) 0.6151(2) 0.0499(12) Uani 1 1 d . . . . .
H32A H 0.855163 0.211402 0.619919 0.075 Uiso 1 1 calc R U . . .
H32B H 0.788781 0.277259 0.654889 0.075 Uiso 1 1 calc R U . . .
H32C H 0.817658 0.353972 0.599677 0.075 Uiso 1 1 calc R U . . .
C33 C 0.7120(3) 0.0677(5) 0.5936(2) 0.0489(11) Uani 1 1 d . . . . .
H33A H 0.670402 0.024083 0.562193 0.073 Uiso 1 1 calc R U . . .
H33B H 0.689126 0.080342 0.630783 0.073 Uiso 1 1 calc R U . . .
H33C H 0.762095 0.012787 0.603126 0.073 Uiso 1 1 calc R U . . .
C34 C 0.6579(3) 0.2917(6) 0.5641(2) 0.0567(14) Uani 1 1 d . . . . .
H34A H 0.669401 0.376732 0.546551 0.085 Uiso 1 1 calc R U . . .
H34B H 0.645132 0.305745 0.604931 0.085 Uiso 1 1 calc R U . . .
H34C H 0.610295 0.249648 0.537504 0.085 Uiso 1 1 calc R U . . .
C35 C 0.0294(2) 0.2888(4) 0.58563(19) 0.0366(9) Uani 1 1 d . . . . .
H35 H 0.026156 0.209955 0.608115 0.044 Uiso 1 1 calc R U . . .
C36 C 0.0740(3) 0.5154(4) 0.5837(2) 0.0429(10) Uani 1 1 d . . . . .
H36A H 0.068082 0.498903 0.539646 0.064 Uiso 1 1 calc R U . . .
H36B H 0.128563 0.555179 0.599492 0.064 Uiso 1 1 calc R U . . .
H36C H 0.030026 0.575655 0.590761 0.064 Uiso 1 1 calc R U . . .
C37 C 0.1043(3) 0.3831(5) 0.68052(18) 0.0408(10) Uani 1 1 d . . . . .
H37A H 0.091499 0.297345 0.696748 0.061 Uiso 1 1 calc R U . . .
H37B H 0.081639 0.453597 0.702612 0.061 Uiso 1 1 calc R U . . .
H37C H 0.164832 0.393453 0.685953 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.165(3) . ?
Cd1 O4 2.239(3) 1_455 ?
Cd1 O5 2.285(3) . ?
Cd1 O4 2.309(3) 3_656 ?
Cd1 O3 2.342(3) 3_656 ?
Cd1 O2 2.383(3) . ?
Cd1 Cd1 3.3983(9) 3_556 ?
O1 C1 1.301(4) . ?
O2 C6 1.243(4) . ?
O3 C24 1.239(4) . ?
O4 C23 1.327(4) . ?
O5 C35 1.243(5) . ?
N1 C3 1.304(5) . ?
N1 C15 1.406(5) . ?
N2 C21 1.306(5) . ?
N2 C18 1.416(4) . ?
N3 C35 1.315(5) . ?
N3 C37 1.455(5) . ?
N3 C36 1.465(5) . ?
C1 C2 1.383(5) . ?
C1 C6 1.514(5) . ?
C2 C3 1.464(5) . ?
C2 C7 1.536(5) . ?
C3 C4 1.472(6) . ?
C4 C5 1.344(5) . ?
C5 C6 1.482(5) . ?
C5 C11 1.526(5) . ?
C7 C9 1.531(6) . ?
C7 C10 1.540(5) . ?
C7 C8 1.542(5) . ?
C11 C13 1.535(5) . ?
C11 C14 1.535(5) . ?
C11 C12 1.543(6) . ?
C15 C20 1.396(6) . ?
C15 C16 1.402(5) . ?
C16 C17 1.382(5) . ?
C17 C18 1.397(5) . ?
C18 C19 1.400(5) . ?
C19 C20 1.388(5) . ?
C21 C26 1.461(5) . ?
C21 C22 1.480(5) . ?
C22 C23 1.365(5) . ?
C22 C27 1.548(5) . ?
C23 C24 1.499(5) . ?
C24 C25 1.476(5) . ?
C25 C26 1.341(5) . ?
C25 C31 1.521(5) . ?
C27 C29 1.529(5) . ?
C27 C28 1.535(5) . ?
C27 C30 1.548(5) . ?
C31 C34 1.530(6) . ?
C31 C32 1.531(6) . ?
C31 C33 1.539(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O4 116.91(10) . 1_455 ?
O1 Cd1 O5 100.12(11) . . ?
O4 Cd1 O5 96.29(10) 1_455 . ?
O1 Cd1 O4 153.70(9) . 3_656 ?
O4 Cd1 O4 83.32(9) 1_455 3_656 ?
O5 Cd1 O4 93.64(10) . 3_656 ?
O1 Cd1 O3 92.92(10) . 3_656 ?
O4 Cd1 O3 92.03(10) 1_455 3_656 ?
O5 Cd1 O3 159.25(10) . 3_656 ?
O4 Cd1 O3 68.45(9) 3_656 3_656 ?
O1 Cd1 O2 71.45(10) . . ?
O4 Cd1 O2 170.03(9) 1_455 . ?
O5 Cd1 O2 87.10(10) . . ?
O4 Cd1 O2 87.12(9) 3_656 . ?
O3 Cd1 O2 81.80(10) 3_656 . ?
O1 Cd1 Cd1 155.15(8) . 3_556 ?
O4 Cd1 Cd1 42.45(7) 1_455 3_556 ?
O5 Cd1 Cd1 96.62(8) . 3_556 ?
O4 Cd1 Cd1 40.87(6) 3_656 3_556 ?
O3 Cd1 Cd1 76.92(7) 3_656 3_556 ?
O2 Cd1 Cd1 127.93(7) . 3_556 ?
C1 O1 Cd1 119.2(2) . . ?
C6 O2 Cd1 112.5(2) . . ?
C24 O3 Cd1 113.7(2) . 3_656 ?
C23 O4 Cd1 117.9(2) . 1_655 ?
C23 O4 Cd1 113.9(2) . 3_656 ?
Cd1 O4 Cd1 96.68(9) 1_655 3_656 ?
C35 O5 Cd1 114.9(3) . . ?
C3 N1 C15 122.4(3) . . ?
C21 N2 C18 122.2(3) . . ?
C35 N3 C37 121.7(4) . . ?
C35 N3 C36 120.4(3) . . ?
C37 N3 C36 117.9(3) . . ?
O1 C1 C2 124.8(4) . . ?
O1 C1 C6 114.9(3) . . ?
C2 C1 C6 120.3(3) . . ?
C1 C2 C3 115.3(3) . . ?
C1 C2 C7 121.9(3) . . ?
C3 C2 C7 122.1(3) . . ?
N1 C3 C2 118.8(4) . . ?
N1 C3 C4 121.3(3) . . ?
C2 C3 C4 119.9(3) . . ?
C5 C4 C3 123.6(3) . . ?
C4 C5 C6 115.0(3) . . ?
C4 C5 C11 124.5(3) . . ?
C6 C5 C11 120.5(3) . . ?
O2 C6 C5 120.8(3) . . ?
O2 C6 C1 118.7(3) . . ?
C5 C6 C1 120.5(3) . . ?
C9 C7 C2 109.2(3) . . ?
C9 C7 C10 110.2(3) . . ?
C2 C7 C10 112.8(3) . . ?
C9 C7 C8 109.1(3) . . ?
C2 C7 C8 111.0(3) . . ?
C10 C7 C8 104.4(3) . . ?
C5 C11 C13 110.9(3) . . ?
C5 C11 C14 111.0(3) . . ?
C13 C11 C14 108.1(3) . . ?
C5 C11 C12 108.8(3) . . ?
C13 C11 C12 108.1(3) . . ?
C14 C11 C12 109.8(3) . . ?
C20 C15 C16 118.1(3) . . ?
C20 C15 N1 123.0(3) . . ?
C16 C15 N1 118.5(3) . . ?
C17 C16 C15 120.7(4) . . ?
C16 C17 C18 121.1(4) . . ?
C17 C18 C19 118.4(3) . . ?
C17 C18 N2 118.7(3) . . ?
C19 C18 N2 122.5(3) . . ?
C20 C19 C18 120.3(4) . . ?
C19 C20 C15 121.3(4) . . ?
N2 C21 C26 120.9(3) . . ?
N2 C21 C22 119.2(3) . . ?
C26 C21 C22 119.8(3) . . ?
C23 C22 C21 115.8(3) . . ?
C23 C22 C27 124.0(3) . . ?
C21 C22 C27 119.6(3) . . ?
O4 C23 C22 125.4(3) . . ?
O4 C23 C24 112.8(3) . . ?
C22 C23 C24 121.7(3) . . ?
O3 C24 C25 120.3(3) . . ?
O3 C24 C23 118.9(3) . . ?
C25 C24 C23 120.8(3) . . ?
C26 C25 C24 115.1(3) . . ?
C26 C25 C31 124.9(3) . . ?
C24 C25 C31 119.6(3) . . ?
C25 C26 C21 124.7(4) . . ?
C29 C27 C28 110.9(3) . . ?
C29 C27 C30 107.7(3) . . ?
C28 C27 C30 104.4(3) . . ?
C29 C27 C22 107.7(3) . . ?
C28 C27 C22 111.9(3) . . ?
C30 C27 C22 114.1(3) . . ?
C25 C31 C34 110.7(3) . . ?
C25 C31 C32 111.7(3) . . ?
C34 C31 C32 107.7(4) . . ?
C25 C31 C33 108.4(3) . . ?
C34 C31 C33 107.7(4) . . ?
C32 C31 C33 110.6(4) . . ?
O5 C35 N3 124.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 C2 160.5(3) . . . . ?
Cd1 O1 C1 C6 -18.4(4) . . . . ?
O1 C1 C2 C3 -166.4(4) . . . . ?
C6 C1 C2 C3 12.6(5) . . . . ?
O1 C1 C2 C7 4.0(6) . . . . ?
C6 C1 C2 C7 -177.1(3) . . . . ?
C15 N1 C3 C2 -168.3(4) . . . . ?
C15 N1 C3 C4 10.6(6) . . . . ?
C1 C2 C3 N1 153.9(4) . . . . ?
C7 C2 C3 N1 -16.4(6) . . . . ?
C1 C2 C3 C4 -25.0(5) . . . . ?
C7 C2 C3 C4 164.7(3) . . . . ?
N1 C3 C4 C5 -161.7(4) . . . . ?
C2 C3 C4 C5 17.2(6) . . . . ?
C3 C4 C5 C6 3.9(6) . . . . ?
C3 C4 C5 C11 -178.6(4) . . . . ?
Cd1 O2 C6 C5 -173.3(3) . . . . ?
Cd1 O2 C6 C1 7.9(4) . . . . ?
C4 C5 C6 O2 164.9(4) . . . . ?
C11 C5 C6 O2 -12.7(6) . . . . ?
C4 C5 C6 C1 -16.4(5) . . . . ?
C11 C5 C6 C1 166.1(4) . . . . ?
O1 C1 C6 O2 5.8(5) . . . . ?
C2 C1 C6 O2 -173.2(4) . . . . ?
O1 C1 C6 C5 -173.0(3) . . . . ?
C2 C1 C6 C5 8.0(6) . . . . ?
C1 C2 C7 C9 -80.5(4) . . . . ?
C3 C2 C7 C9 89.1(4) . . . . ?
C1 C2 C7 C10 156.6(4) . . . . ?
C3 C2 C7 C10 -33.8(5) . . . . ?
C1 C2 C7 C8 39.8(5) . . . . ?
C3 C2 C7 C8 -150.5(4) . . . . ?
C4 C5 C11 C13 11.8(6) . . . . ?
C6 C5 C11 C13 -170.9(4) . . . . ?
C4 C5 C11 C14 132.0(4) . . . . ?
C6 C5 C11 C14 -50.7(5) . . . . ?
C4 C5 C11 C12 -107.1(4) . . . . ?
C6 C5 C11 C12 70.3(4) . . . . ?
C3 N1 C15 C20 51.2(6) . . . . ?
C3 N1 C15 C16 -136.6(4) . . . . ?
C20 C15 C16 C17 -2.6(6) . . . . ?
N1 C15 C16 C17 -175.3(4) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C19 2.5(6) . . . . ?
C16 C17 C18 N2 175.0(4) . . . . ?
C21 N2 C18 C17 134.5(4) . . . . ?
C21 N2 C18 C19 -53.3(6) . . . . ?
C17 C18 C19 C20 -2.6(6) . . . . ?
N2 C18 C19 C20 -174.8(4) . . . . ?
C18 C19 C20 C15 0.0(6) . . . . ?
C16 C15 C20 C19 2.6(6) . . . . ?
N1 C15 C20 C19 174.9(4) . . . . ?
C18 N2 C21 C26 -9.6(6) . . . . ?
C18 N2 C21 C22 169.3(3) . . . . ?
N2 C21 C22 C23 -163.7(4) . . . . ?
C26 C21 C22 C23 15.2(5) . . . . ?
N2 C21 C22 C27 7.8(6) . . . . ?
C26 C21 C22 C27 -173.3(3) . . . . ?
Cd1 O4 C23 C22 99.1(4) 1_655 . . . ?
Cd1 O4 C23 C22 -148.6(3) 3_656 . . . ?
Cd1 O4 C23 C24 -83.3(3) 1_655 . . . ?
Cd1 O4 C23 C24 28.9(4) 3_656 . . . ?
C21 C22 C23 O4 171.5(3) . . . . ?
C27 C22 C23 O4 0.4(6) . . . . ?
C21 C22 C23 C24 -5.8(5) . . . . ?
C27 C22 C23 C24 -176.9(3) . . . . ?
Cd1 O3 C24 C25 157.1(3) 3_656 . . . ?
Cd1 O3 C24 C23 -23.3(4) 3_656 . . . ?
O4 C23 C24 O3 -3.5(5) . . . . ?
C22 C23 C24 O3 174.2(4) . . . . ?
O4 C23 C24 C25 176.1(3) . . . . ?
C22 C23 C24 C25 -6.3(5) . . . . ?
O3 C24 C25 C26 -171.6(4) . . . . ?
C23 C24 C25 C26 8.9(5) . . . . ?
O3 C24 C25 C31 2.1(5) . . . . ?
C23 C24 C25 C31 -177.4(3) . . . . ?
C24 C25 C26 C21 0.8(6) . . . . ?
C31 C25 C26 C21 -172.5(4) . . . . ?
N2 C21 C26 C25 165.6(4) . . . . ?
C22 C21 C26 C25 -13.3(6) . . . . ?
C23 C22 C27 C29 96.7(4) . . . . ?
C21 C22 C27 C29 -74.0(4) . . . . ?
C23 C22 C27 C28 -141.2(4) . . . . ?
C21 C22 C27 C28 48.1(5) . . . . ?
C23 C22 C27 C30 -22.8(5) . . . . ?
C21 C22 C27 C30 166.4(3) . . . . ?
C26 C25 C31 C34 -9.3(6) . . . . ?
C24 C25 C31 C34 177.7(4) . . . . ?
C26 C25 C31 C32 -129.2(4) . . . . ?
C24 C25 C31 C32 57.7(5) . . . . ?
C26 C25 C31 C33 108.7(5) . . . . ?
C24 C25 C31 C33 -64.3(5) . . . . ?
Cd1 O5 C35 N3 122.7(4) . . . . ?
C37 N3 C35 O5 -178.8(4) . . . . ?
C36 N3 C35 O5 0.3(6) . . . . ?

_refine_diff_density_max         0.807
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_tr18
_database_code_depnum_ccdc_archive 'CCDC 2163994'
loop_
_audit_author_name
_audit_author_address
'Ilya Yakushev'
;Kurnakov Institute of general and inorganic chemistry, RAS
Russia
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H66 Cd N10 O4, 2(C17 H22 N O2)'
_chemical_formula_sum            'C80 H110 Cd N12 O8'
_chemical_formula_weight         1480.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0021 '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 -0.5784 1.4694 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7318(12)
_cell_length_b                   14.1110(16)
_cell_length_c                   14.3004(17)
_cell_angle_alpha                64.885(2)
_cell_angle_beta                 72.876(8)
_cell_angle_gamma                75.908(5)
_cell_volume                     1856.3(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13957
_cell_measurement_theta_min      1.798
_cell_measurement_theta_max      30.556

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             786
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.479
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.79313
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       φ
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29459
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.798
_diffrn_reflns_theta_max         30.556
_diffrn_reflns_theta_full        28.417
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8132
_reflns_number_gt                7395
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²+1.7599P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0208(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8132
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 0.5000 0.03311(11) Uani 1 2 d S . P . .
O1 O 0.36607(16) 0.44994(13) 0.66698(13) 0.0320(3) Uani 1 1 d . . . . .
O2 O 0.44362(16) 0.34120(13) 0.54333(13) 0.0330(3) Uani 1 1 d . . . . .
N1 N 0.31688(19) 0.58092(16) 0.41275(16) 0.0325(4) Uani 1 1 d . . . . .
N2 N 0.0774(2) 0.62343(19) 0.43220(17) 0.0416(5) Uani 1 1 d . . . . .
N3 N 0.2203(2) 0.74290(19) 0.28627(18) 0.0444(5) Uani 1 1 d . . . . .
N4 N 0.2114(2) 0.5711(2) 0.28641(19) 0.0445(5) Uani 1 1 d . . . . .
N5A N 0.1551(3) 0.0929(2) 0.7964(2) 0.0305(6) Uani 0.747(5) 1 d . . P A 3
N5B N 0.1212(7) 0.1824(5) 0.9186(6) 0.0278(18) Uani 0.253(5) 1 d . . P A 4
C1 C 0.3145(2) 0.36762(16) 0.69764(17) 0.0264(4) Uani 1 1 d . . . . .
C2 C 0.2156(2) 0.33533(17) 0.79493(17) 0.0288(4) Uani 1 1 d . . . . .
C3 C 0.1731(2) 0.24083(18) 0.82365(18) 0.0317(5) Uani 1 1 d . . . . .
H3 H 0.1125 0.2156 0.8894 0.038 Uiso 0.747(5) 1 calc R U P A 3
C4 C 0.2152(2) 0.17650(17) 0.75966(18) 0.0309(5) Uani 1 1 d . . . . .
H4 H 0.1807 0.1120 0.7845 0.037 Uiso 0.253(5) 1 calc R U P A 4
C5 C 0.3073(2) 0.20860(17) 0.66021(17) 0.0287(4) Uani 1 1 d . . . . .
C6 C 0.3579(2) 0.30418(17) 0.62881(17) 0.0277(4) Uani 1 1 d . . . . .
C7 C 0.1634(3) 0.40487(18) 0.8594(2) 0.0380(5) Uani 1 1 d . . . . .
C8 C 0.1233(3) 0.5196(2) 0.7903(3) 0.0507(7) Uani 1 1 d . . . . .
H8A H 0.2015 0.5497 0.7401 0.076 Uiso 1 1 calc R U . . .
H8B H 0.0824 0.5604 0.8352 0.076 Uiso 1 1 calc R U . . .
H8C H 0.0604 0.5221 0.7514 0.076 Uiso 1 1 calc R U . . .
C9 C 0.2677(5) 0.4010(3) 0.9135(3) 0.0819(14) Uani 1 1 d . . . . .
H9A H 0.2841 0.3296 0.9660 0.123 Uiso 1 1 calc R U . . .
H9B H 0.2371 0.4514 0.9488 0.123 Uiso 1 1 calc R U . . .
H9C H 0.3493 0.4197 0.8607 0.123 Uiso 1 1 calc R U . . .
C10 C 0.0345(5) 0.3727(4) 0.9386(4) 0.121(3) Uani 1 1 d . . . . .
H10A H -0.0262 0.3674 0.9020 0.182 Uiso 1 1 calc R U . . .
H10B H -0.0055 0.4259 0.9697 0.182 Uiso 1 1 calc R U . . .
H10C H 0.0528 0.3041 0.9947 0.182 Uiso 1 1 calc R U . . .
C11 C 0.3578(3) 0.14256(18) 0.59076(18) 0.0334(5) Uani 1 1 d . . . . .
C12A C 0.3440(4) 0.2109(3) 0.4759(3) 0.0424(8) Uani 0.807(5) 1 d . . P B 1
H12A H 0.2520 0.2425 0.4754 0.064 Uiso 0.807(5) 1 calc R U P B 1
H12B H 0.3713 0.1666 0.4340 0.064 Uiso 0.807(5) 1 calc R U P B 1
H12C H 0.3999 0.2670 0.4453 0.064 Uiso 0.807(5) 1 calc R U P B 1
C12B C 0.4517(17) 0.1887(10) 0.4870(10) 0.044(4) Uani 0.193(5) 1 d . . P B 2
H12D H 0.4162 0.2620 0.4492 0.065 Uiso 0.193(5) 1 calc R U P B 2
H12E H 0.4631 0.1472 0.4441 0.065 Uiso 0.193(5) 1 calc R U P B 2
H12F H 0.5370 0.1871 0.5001 0.065 Uiso 0.193(5) 1 calc R U P B 2
C13A C 0.5054(4) 0.1024(3) 0.5907(3) 0.0550(11) Uani 0.807(5) 1 d . . P B 1
H13A H 0.5530 0.1626 0.5660 0.082 Uiso 0.807(5) 1 calc R U P B 1
H13B H 0.5413 0.0637 0.5435 0.082 Uiso 0.807(5) 1 calc R U P B 1
H13C H 0.5152 0.0553 0.6626 0.082 Uiso 0.807(5) 1 calc R U P B 1
C13B C 0.4241(14) 0.0363(9) 0.6564(10) 0.035(3) Uani 0.193(5) 1 d . . P B 2
H13D H 0.4893 0.0476 0.6850 0.053 Uiso 0.193(5) 1 calc R U P B 2
H13E H 0.4681 -0.0043 0.6117 0.053 Uiso 0.193(5) 1 calc R U P B 2
H13F H 0.3578 -0.0029 0.7148 0.053 Uiso 0.193(5) 1 calc R U P B 2
C14A C 0.2880(5) 0.0467(3) 0.6253(3) 0.0607(13) Uani 0.807(5) 1 d . . P B 1
H14A H 0.3006 -0.0030 0.6958 0.091 Uiso 0.807(5) 1 calc R U P B 1
H14B H 0.3250 0.0118 0.5747 0.091 Uiso 0.807(5) 1 calc R U P B 1
H14C H 0.1938 0.0699 0.6274 0.091 Uiso 0.807(5) 1 calc R U P B 1
C14B C 0.2332(14) 0.1298(12) 0.5637(11) 0.042(3) Uani 0.193(5) 1 d . . P B 2
H14D H 0.1724 0.0938 0.6292 0.063 Uiso 0.193(5) 1 calc R U P B 2
H14E H 0.2598 0.0880 0.5193 0.063 Uiso 0.193(5) 1 calc R U P B 2
H14F H 0.1893 0.1997 0.5254 0.063 Uiso 0.193(5) 1 calc R U P B 2
C15A C 0.0771(3) 0.0507(2) 0.8988(2) 0.0276(7) Uani 0.747(5) 1 d . . P A 3
C15B C 0.0654(8) 0.0905(6) 0.9548(7) 0.0244(19) Uani 0.253(5) 1 d . . P A 4
C16A C 0.1240(4) 0.0216(3) 0.9898(4) 0.0291(8) Uani 0.747(5) 1 d . . P A 3
H16A H 0.2093 0.0351 0.9833 0.035 Uiso 0.747(5) 1 calc R U P A 3
C16B C -0.0247(9) 0.0762(10) 0.9066(7) 0.027(2) Uani 0.253(5) 1 d . . P A 4
H16B H -0.0406 0.1281 0.8406 0.033 Uiso 0.253(5) 1 calc R U P A 4
C17A C -0.0485(4) 0.0264(4) 0.9108(4) 0.0296(8) Uani 0.747(5) 1 d . . P A 3
H17A H -0.0812 0.0434 0.8499 0.036 Uiso 0.747(5) 1 calc R U P A 3
C17B C -0.0874(11) -0.0105(9) 0.9539(13) 0.023(2) Uani 0.253(5) 1 d . . P A 4
H17B H -0.1499 -0.0154 0.9214 0.027 Uiso 0.253(5) 1 calc R U P A 4
C18 C 0.3270(3) 0.6936(2) 0.3437(2) 0.0393(5) Uani 1 1 d . . . . .
H18A H 0.3249 0.7328 0.3875 0.047 Uiso 1 1 calc R U . . .
H18B H 0.4125 0.6987 0.2920 0.047 Uiso 1 1 calc R U . . .
C19 C 0.0946(3) 0.7335(2) 0.3646(2) 0.0465(6) Uani 1 1 d . . . . .
H19A H 0.0907 0.7722 0.4093 0.056 Uiso 1 1 calc R U . . .
H19B H 0.0213 0.7667 0.3272 0.056 Uiso 1 1 calc R U . . .
C20 C 0.0864(3) 0.5667(2) 0.3640(2) 0.0450(6) Uani 1 1 d . . . . .
H20A H 0.0758 0.4919 0.4089 0.054 Uiso 1 1 calc R U . . .
H20B H 0.0133 0.5977 0.3262 0.054 Uiso 1 1 calc R U . . .
C21 C 0.2253(3) 0.6832(3) 0.2218(2) 0.0481(7) Uani 1 1 d . . . . .
H21A H 0.3102 0.6880 0.1695 0.058 Uiso 1 1 calc R U . . .
H21B H 0.1539 0.7157 0.1823 0.058 Uiso 1 1 calc R U . . .
C22 C 0.3186(3) 0.5249(2) 0.3441(2) 0.0392(5) Uani 1 1 d . . . . .
H22A H 0.4041 0.5282 0.2926 0.047 Uiso 1 1 calc R U . . .
H22B H 0.3104 0.4496 0.3886 0.047 Uiso 1 1 calc R U . . .
C23 C 0.1866(2) 0.5759(2) 0.48720(19) 0.0380(5) Uani 1 1 d . . . . .
H23A H 0.1767 0.5011 0.5329 0.046 Uiso 1 1 calc R U . . .
H23B H 0.1824 0.6133 0.5333 0.046 Uiso 1 1 calc R U . . .
O3 O 0.17390(18) 0.35732(16) 0.27228(16) 0.0411(4) Uani 1 1 d . . . . .
H3A H 0.212(4) 0.410(3) 0.257(3) 0.061(11) Uiso 1 1 d . . . . .
O4 O 0.40437(18) 0.40982(14) 0.19059(16) 0.0420(4) Uani 1 1 d . . . . .
N6 N 0.31769(19) 0.08058(15) 0.14442(15) 0.0303(4) Uani 1 1 d . . . . .
C24 C 0.2628(2) 0.28894(19) 0.23440(19) 0.0334(5) Uani 1 1 d . . . . .
C25 C 0.2368(2) 0.19716(19) 0.23843(18) 0.0313(5) Uani 1 1 d . . . . .
C26 C 0.3438(2) 0.14661(18) 0.17467(18) 0.0291(4) Uani 1 1 d . . . . .
C27 C 0.4776(2) 0.17371(18) 0.14445(18) 0.0299(4) Uani 1 1 d . . . . .
H27 H 0.5477 0.1291 0.1186 0.036 Uiso 1 1 calc R U . . .
C28 C 0.5074(2) 0.25750(18) 0.15101(18) 0.0306(4) Uani 1 1 d . . . . .
C29 C 0.3953(2) 0.32548(19) 0.1889(2) 0.0335(5) Uani 1 1 d . . . . .
C30 C 0.1089(2) 0.1480(2) 0.2964(2) 0.0367(5) Uani 1 1 d . . . . .
C31 C 0.0224(3) 0.1955(2) 0.3769(2) 0.0449(6) Uani 1 1 d . . . . .
H31A H -0.0073 0.2704 0.3396 0.067 Uiso 1 1 calc R U . . .
H31B H 0.0735 0.1886 0.4266 0.067 Uiso 1 1 calc R U . . .
H31C H -0.0542 0.1578 0.4158 0.067 Uiso 1 1 calc R U . . .
C32 C 0.1415(3) 0.0290(2) 0.3590(2) 0.0479(6) Uani 1 1 d . . . . .
H32A H 0.0596 -0.0015 0.3982 0.072 Uiso 1 1 calc R U . . .
H32B H 0.1946 0.0183 0.4089 0.072 Uiso 1 1 calc R U . . .
H32C H 0.1911 -0.0057 0.3099 0.072 Uiso 1 1 calc R U . . .
C33 C 0.0273(3) 0.1656(3) 0.2172(2) 0.0459(6) Uani 1 1 d . . . . .
H33A H 0.0796 0.1350 0.1653 0.069 Uiso 1 1 calc R U . . .
H33B H 0.0023 0.2415 0.1807 0.069 Uiso 1 1 calc R U . . .
H33C H -0.0523 0.1314 0.2550 0.069 Uiso 1 1 calc R U . . .
C34 C 0.6460(2) 0.28524(19) 0.1201(2) 0.0352(5) Uani 1 1 d . . . . .
C35 C 0.7472(2) 0.20242(19) 0.0857(2) 0.0361(5) Uani 1 1 d . . . . .
H35A H 0.7424 0.1330 0.1438 0.054 Uiso 1 1 calc R U . . .
H35B H 0.8357 0.2215 0.0673 0.054 Uiso 1 1 calc R U . . .
H35C H 0.7284 0.1997 0.0239 0.054 Uiso 1 1 calc R U . . .
C36 C 0.6534(3) 0.3927(2) 0.0251(3) 0.0501(7) Uani 1 1 d . . . . .
H36A H 0.6278 0.3885 -0.0332 0.075 Uiso 1 1 calc R U . . .
H36B H 0.7437 0.4096 0.0019 0.075 Uiso 1 1 calc R U . . .
H36C H 0.5936 0.4481 0.0466 0.075 Uiso 1 1 calc R U . . .
C37 C 0.6782(3) 0.2896(2) 0.2156(3) 0.0474(7) Uani 1 1 d . . . . .
H37A H 0.6170 0.3451 0.2359 0.071 Uiso 1 1 calc R U . . .
H37B H 0.7686 0.3052 0.1969 0.071 Uiso 1 1 calc R U . . .
H37C H 0.6698 0.2213 0.2749 0.071 Uiso 1 1 calc R U . . .
C38 C 0.4124(2) 0.04194(18) 0.07185(18) 0.0287(4) Uani 1 1 d . . . . .
C39 C 0.4402(2) -0.06707(18) 0.09899(19) 0.0329(5) Uani 1 1 d . . . . .
H39 H 0.3987 -0.1132 0.1661 0.039 Uiso 1 1 calc R U . . .
C40 C 0.5281(2) -0.10816(18) 0.02871(19) 0.0334(5) Uani 1 1 d . . . . .
H40 H 0.5484 -0.1826 0.0489 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.2432(16) 2_666 ?
Cd1 O2 2.2432(16) . ?
Cd1 O1 2.3039(16) 2_666 ?
Cd1 O1 2.3040(16) . ?
Cd1 N1 2.422(2) 2_666 ?
Cd1 N1 2.422(2) . ?
O1 C1 1.259(3) . ?
O2 C6 1.282(3) . ?
N1 C23 1.484(3) . ?
N1 C18 1.484(3) . ?
N1 C22 1.493(3) . ?
N2 C19 1.463(4) . ?
N2 C23 1.468(3) . ?
N2 C20 1.473(4) . ?
N3 C18 1.467(3) . ?
N3 C19 1.471(4) . ?
N3 C21 1.473(4) . ?
N4 C20 1.463(4) . ?
N4 C22 1.472(3) . ?
N4 C21 1.474(4) . ?
N5A C4 1.315(3) . ?
N5A C15A 1.407(4) . ?
N5B C3 1.290(7) . ?
N5B C15B 1.391(10) . ?
C1 C2 1.448(3) . ?
C1 C6 1.504(3) . ?
C2 C3 1.369(3) . ?
C2 C7 1.525(3) . ?
C3 C4 1.459(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.431(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.419(3) . ?
C5 C11 1.540(3) . ?
C7 C9 1.516(5) . ?
C7 C8 1.528(4) . ?
C7 C10 1.532(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12B 1.503(14) . ?
C11 C13B 1.522(12) . ?
C11 C14A 1.531(4) . ?
C11 C12A 1.542(4) . ?
C11 C13A 1.547(5) . ?
C11 C14B 1.566(14) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15A C16A 1.395(5) . ?
C15A C17A 1.414(5) . ?
C15B C17B 1.355(16) 2_557 ?
C15B C16B 1.434(14) . ?
C16A C17A 1.382(5) 2_557 ?
C16A H16A 0.9500 . ?
C16B C17B 1.355(14) . ?
C16B H16B 0.9500 . ?
C17A C16A 1.382(5) 2_557 ?
C17A H17A 0.9500 . ?
C17B C15B 1.355(16) 2_557 ?
C17B H17B 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
O3 C24 1.351(3) . ?
O3 H3A 0.86(4) . ?
O4 C29 1.228(3) . ?
N6 C26 1.294(3) . ?
N6 C38 1.413(3) . ?
C24 C25 1.364(3) . ?
C24 C29 1.496(3) . ?
C25 C26 1.482(3) . ?
C25 C30 1.535(3) . ?
C26 C27 1.469(3) . ?
C27 C28 1.343(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.469(3) . ?
C28 C34 1.520(3) . ?
C30 C33 1.534(4) . ?
C30 C31 1.535(3) . ?
C30 C32 1.539(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.531(3) . ?
C34 C37 1.532(4) . ?
C34 C36 1.549(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.394(3) . ?
C38 C40 1.399(3) 2_655 ?
C39 C40 1.380(3) . ?
C39 H39 0.9500 . ?
C40 C38 1.399(3) 2_655 ?
C40 H40 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O2 180.0 2_666 . ?
O2 Cd1 O1 71.08(6) 2_666 2_666 ?
O2 Cd1 O1 108.92(6) . 2_666 ?
O2 Cd1 O1 108.92(6) 2_666 . ?
O2 Cd1 O1 71.08(6) . . ?
O1 Cd1 O1 180.0 2_666 . ?
O2 Cd1 N1 88.82(6) 2_666 2_666 ?
O2 Cd1 N1 91.18(6) . 2_666 ?
O1 Cd1 N1 93.55(6) 2_666 2_666 ?
O1 Cd1 N1 86.45(6) . 2_666 ?
O2 Cd1 N1 91.18(6) 2_666 . ?
O2 Cd1 N1 88.82(6) . . ?
O1 Cd1 N1 86.45(6) 2_666 . ?
O1 Cd1 N1 93.55(6) . . ?
N1 Cd1 N1 180.0 2_666 . ?
C1 O1 Cd1 116.21(14) . . ?
C6 O2 Cd1 118.64(14) . . ?
C23 N1 C18 107.7(2) . . ?
C23 N1 C22 107.44(19) . . ?
C18 N1 C22 107.50(19) . . ?
C23 N1 Cd1 113.53(14) . . ?
C18 N1 Cd1 111.45(14) . . ?
C22 N1 Cd1 108.95(14) . . ?
C19 N2 C23 108.2(2) . . ?
C19 N2 C20 108.3(2) . . ?
C23 N2 C20 107.9(2) . . ?
C18 N3 C19 108.0(2) . . ?
C18 N3 C21 108.1(2) . . ?
C19 N3 C21 108.4(2) . . ?
C20 N4 C22 108.1(2) . . ?
C20 N4 C21 107.8(2) . . ?
C22 N4 C21 108.0(2) . . ?
C4 N5A C15A 125.4(2) . . ?
C3 N5B C15B 129.8(7) . . ?
O1 C1 C2 121.54(19) . . ?
O1 C1 C6 117.64(18) . . ?
C2 C1 C6 120.81(18) . . ?
C3 C2 C1 116.2(2) . . ?
C3 C2 C7 123.2(2) . . ?
C1 C2 C7 120.57(18) . . ?
N5B C3 C2 125.4(4) . . ?
N5B C3 C4 108.1(4) . . ?
C2 C3 C4 124.1(2) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
N5A C4 C5 123.5(2) . . ?
N5A C4 C3 115.0(2) . . ?
C5 C4 C3 121.29(19) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 116.7(2) . . ?
C6 C5 C11 119.72(19) . . ?
C4 C5 C11 123.51(19) . . ?
O2 C6 C5 123.6(2) . . ?
O2 C6 C1 115.65(18) . . ?
C5 C6 C1 120.70(19) . . ?
C9 C7 C2 109.9(2) . . ?
C9 C7 C8 109.1(2) . . ?
C2 C7 C8 111.7(2) . . ?
C9 C7 C10 112.0(4) . . ?
C2 C7 C10 111.0(2) . . ?
C8 C7 C10 103.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12B C11 C13B 108.8(8) . . ?
C12B C11 C5 117.0(5) . . ?
C13B C11 C5 107.2(5) . . ?
C14A C11 C5 115.9(2) . . ?
C14A C11 C12A 105.9(3) . . ?
C5 C11 C12A 110.6(2) . . ?
C14A C11 C13A 107.8(3) . . ?
C5 C11 C13A 107.8(2) . . ?
C12A C11 C13A 108.5(3) . . ?
C12B C11 C14B 106.6(8) . . ?
C13B C11 C14B 111.3(8) . . ?
C5 C11 C14B 106.0(5) . . ?
C11 C12A H12A 109.5 . . ?
C11 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11 C12B H12D 109.5 . . ?
C11 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11 C13A H13A 109.5 . . ?
C11 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11 C13B H13D 109.5 . . ?
C11 C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11 C14A H14A 109.5 . . ?
C11 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C11 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C11 C14B H14D 109.5 . . ?
C11 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C11 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16A C15A N5A 122.4(3) . . ?
C16A C15A C17A 118.2(3) . . ?
N5A C15A C17A 119.1(3) . . ?
C17B C15B N5B 119.4(8) 2_557 . ?
C17B C15B C16B 115.9(8) 2_557 . ?
N5B C15B C16B 124.5(8) . . ?
C17A C16A C15A 121.1(3) 2_557 . ?
C17A C16A H16A 119.5 2_557 . ?
C15A C16A H16A 119.5 . . ?
C17B C16B C15B 120.9(8) . . ?
C17B C16B H16B 119.6 . . ?
C15B C16B H16B 119.6 . . ?
C16A C17A C15A 120.7(3) 2_557 . ?
C16A C17A H17A 119.6 2_557 . ?
C15A C17A H17A 119.6 . . ?
C16B C17B C15B 123.2(8) . 2_557 ?
C16B C17B H17B 118.4 . . ?
C15B C17B H17B 118.4 2_557 . ?
N3 C18 N1 112.4(2) . . ?
N3 C18 H18A 109.1 . . ?
N1 C18 H18A 109.1 . . ?
N3 C18 H18B 109.1 . . ?
N1 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
N2 C19 N3 112.3(2) . . ?
N2 C19 H19A 109.1 . . ?
N3 C19 H19A 109.1 . . ?
N2 C19 H19B 109.1 . . ?
N3 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
N4 C20 N2 112.8(2) . . ?
N4 C20 H20A 109.0 . . ?
N2 C20 H20A 109.0 . . ?
N4 C20 H20B 109.0 . . ?
N2 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
N3 C21 N4 112.4(2) . . ?
N3 C21 H21A 109.1 . . ?
N4 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
N4 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
N4 C22 N1 112.2(2) . . ?
N4 C22 H22A 109.2 . . ?
N1 C22 H22A 109.2 . . ?
N4 C22 H22B 109.2 . . ?
N1 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N2 C23 N1 112.4(2) . . ?
N2 C23 H23A 109.1 . . ?
N1 C23 H23A 109.1 . . ?
N2 C23 H23B 109.1 . . ?
N1 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C24 O3 H3A 107(3) . . ?
C26 N6 C38 121.15(19) . . ?
O3 C24 C25 124.8(2) . . ?
O3 C24 C29 111.3(2) . . ?
C25 C24 C29 123.9(2) . . ?
C24 C25 C26 113.8(2) . . ?
C24 C25 C30 126.5(2) . . ?
C26 C25 C30 119.7(2) . . ?
N6 C26 C27 120.7(2) . . ?
N6 C26 C25 119.6(2) . . ?
C27 C26 C25 119.7(2) . . ?
C28 C27 C26 124.3(2) . . ?
C28 C27 H27 117.9 . . ?
C26 C27 H27 117.9 . . ?
C27 C28 C29 115.7(2) . . ?
C27 C28 C34 124.2(2) . . ?
C29 C28 C34 120.0(2) . . ?
O4 C29 C28 123.8(2) . . ?
O4 C29 C24 116.8(2) . . ?
C28 C29 C24 119.3(2) . . ?
C33 C30 C25 110.4(2) . . ?
C33 C30 C31 107.6(2) . . ?
C25 C30 C31 112.5(2) . . ?
C33 C30 C32 109.9(2) . . ?
C25 C30 C32 109.8(2) . . ?
C31 C30 C32 106.6(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C34 C35 111.09(19) . . ?
C28 C34 C37 109.0(2) . . ?
C35 C34 C37 108.7(2) . . ?
C28 C34 C36 108.7(2) . . ?
C35 C34 C36 107.9(2) . . ?
C37 C34 C36 111.4(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C40 118.7(2) . 2_655 ?
C39 C38 N6 118.2(2) . . ?
C40 C38 N6 122.9(2) 2_655 . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C38 121.1(2) . 2_655 ?
C39 C40 H40 119.5 . . ?
C38 C40 H40 119.5 2_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 C2 -172.01(16) . . . . ?
Cd1 O1 C1 C6 7.2(2) . . . . ?
O1 C1 C2 C3 -175.8(2) . . . . ?
C6 C1 C2 C3 5.0(3) . . . . ?
O1 C1 C2 C7 4.5(3) . . . . ?
C6 C1 C2 C7 -174.7(2) . . . . ?
C15B N5B C3 C2 174.0(7) . . . . ?
C15B N5B C3 C4 -23.0(10) . . . . ?
C1 C2 C3 N5B 156.4(5) . . . . ?
C7 C2 C3 N5B -23.9(6) . . . . ?
C1 C2 C3 C4 -4.0(3) . . . . ?
C7 C2 C3 C4 175.7(2) . . . . ?
C15A N5A C4 C5 171.5(3) . . . . ?
C15A N5A C4 C3 -13.5(4) . . . . ?
C2 C3 C4 N5A -174.5(2) . . . . ?
N5B C3 C4 C5 -162.6(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
N5A C4 C5 C6 176.4(2) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
N5A C4 C5 C11 -6.9(4) . . . . ?
C3 C4 C5 C11 178.4(2) . . . . ?
Cd1 O2 C6 C5 175.07(16) . . . . ?
Cd1 O2 C6 C1 -6.4(2) . . . . ?
C4 C5 C6 O2 178.0(2) . . . . ?
C11 C5 C6 O2 1.2(3) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C11 C5 C6 C1 -177.33(19) . . . . ?
O1 C1 C6 O2 -0.8(3) . . . . ?
C2 C1 C6 O2 178.4(2) . . . . ?
O1 C1 C6 C5 177.8(2) . . . . ?
C2 C1 C6 C5 -3.0(3) . . . . ?
C3 C2 C7 C9 108.1(3) . . . . ?
C1 C2 C7 C9 -72.3(3) . . . . ?
C3 C2 C7 C8 -130.8(3) . . . . ?
C1 C2 C7 C8 48.9(3) . . . . ?
C3 C2 C7 C10 -16.3(4) . . . . ?
C1 C2 C7 C10 163.3(4) . . . . ?
C6 C5 C11 C12B -4.9(8) . . . . ?
C4 C5 C11 C12B 178.4(8) . . . . ?
C6 C5 C11 C13B 117.4(6) . . . . ?
C4 C5 C11 C13B -59.2(6) . . . . ?
C6 C5 C11 C14A -174.3(3) . . . . ?
C4 C5 C11 C14A 9.1(4) . . . . ?
C6 C5 C11 C12A -53.7(3) . . . . ?
C4 C5 C11 C12A 129.6(3) . . . . ?
C6 C5 C11 C13A 64.8(3) . . . . ?
C4 C5 C11 C13A -111.8(3) . . . . ?
C6 C5 C11 C14B -123.6(6) . . . . ?
C4 C5 C11 C14B 59.8(6) . . . . ?
C4 N5A C15A C16A -55.4(4) . . . . ?
C4 N5A C15A C17A 131.4(3) . . . . ?
C3 N5B C15B C17B 140.5(10) . . . 2_557 ?
C3 N5B C15B C16B -44.9(13) . . . . ?
N5A C15A C16A C17A -175.4(3) . . . 2_557 ?
C17A C15A C16A C17A -2.1(6) . . . 2_557 ?
C17B C15B C16B C17B 3.1(18) 2_557 . . . ?
N5B C15B C16B C17B -171.7(9) . . . . ?
C16A C15A C17A C16A 2.1(6) . . . 2_557 ?
N5A C15A C17A C16A 175.6(3) . . . 2_557 ?
C15B C16B C17B C15B -3.3(19) . . . 2_557 ?
C19 N3 C18 N1 58.3(3) . . . . ?
C21 N3 C18 N1 -58.8(3) . . . . ?
C23 N1 C18 N3 -57.4(3) . . . . ?
C22 N1 C18 N3 58.1(3) . . . . ?
Cd1 N1 C18 N3 177.40(17) . . . . ?
C23 N2 C19 N3 59.1(3) . . . . ?
C20 N2 C19 N3 -57.6(3) . . . . ?
C18 N3 C19 N2 -59.1(3) . . . . ?
C21 N3 C19 N2 57.8(3) . . . . ?
C22 N4 C20 N2 58.6(3) . . . . ?
C21 N4 C20 N2 -57.9(3) . . . . ?
C19 N2 C20 N4 58.1(3) . . . . ?
C23 N2 C20 N4 -58.7(3) . . . . ?
C18 N3 C21 N4 59.0(3) . . . . ?
C19 N3 C21 N4 -57.9(3) . . . . ?
C20 N4 C21 N3 57.8(3) . . . . ?
C22 N4 C21 N3 -58.8(3) . . . . ?
C20 N4 C22 N1 -58.1(3) . . . . ?
C21 N4 C22 N1 58.3(3) . . . . ?
C23 N1 C22 N4 57.8(3) . . . . ?
C18 N1 C22 N4 -57.9(3) . . . . ?
Cd1 N1 C22 N4 -178.81(17) . . . . ?
C19 N2 C23 N1 -58.4(3) . . . . ?
C20 N2 C23 N1 58.6(3) . . . . ?
C18 N1 C23 N2 57.3(3) . . . . ?
C22 N1 C23 N2 -58.2(3) . . . . ?
Cd1 N1 C23 N2 -178.75(17) . . . . ?
O3 C24 C25 C26 169.6(2) . . . . ?
C29 C24 C25 C26 -11.7(3) . . . . ?
O3 C24 C25 C30 -7.3(4) . . . . ?
C29 C24 C25 C30 171.5(2) . . . . ?
C38 N6 C26 C27 -7.4(3) . . . . ?
C38 N6 C26 C25 171.2(2) . . . . ?
C24 C25 C26 N6 -158.4(2) . . . . ?
C30 C25 C26 N6 18.7(3) . . . . ?
C24 C25 C26 C27 20.3(3) . . . . ?
C30 C25 C26 C27 -162.7(2) . . . . ?
N6 C26 C27 C28 164.1(2) . . . . ?
C25 C26 C27 C28 -14.5(3) . . . . ?
C26 C27 C28 C29 -1.5(3) . . . . ?
C26 C27 C28 C34 179.8(2) . . . . ?
C27 C28 C29 O4 -173.3(2) . . . . ?
C34 C28 C29 O4 5.5(4) . . . . ?
C27 C28 C29 C24 10.4(3) . . . . ?
C34 C28 C29 C24 -170.8(2) . . . . ?
O3 C24 C29 O4 -1.1(3) . . . . ?
C25 C24 C29 O4 -180.0(2) . . . . ?
O3 C24 C29 C28 175.4(2) . . . . ?
C25 C24 C29 C28 -3.5(4) . . . . ?
C24 C25 C30 C33 104.4(3) . . . . ?
C26 C25 C30 C33 -72.3(3) . . . . ?
C24 C25 C30 C31 -15.8(3) . . . . ?
C26 C25 C30 C31 167.5(2) . . . . ?
C24 C25 C30 C32 -134.3(3) . . . . ?
C26 C25 C30 C32 49.0(3) . . . . ?
C27 C28 C34 C35 -2.7(3) . . . . ?
C29 C28 C34 C35 178.6(2) . . . . ?
C27 C28 C34 C37 -122.5(3) . . . . ?
C29 C28 C34 C37 58.8(3) . . . . ?
C27 C28 C34 C36 115.9(3) . . . . ?
C29 C28 C34 C36 -62.9(3) . . . . ?
C26 N6 C38 C39 127.9(2) . . . . ?
C26 N6 C38 C40 -56.9(3) . . . 2_655 ?
C40 C38 C39 C40 1.9(4) 2_655 . . . ?
N6 C38 C39 C40 177.3(2) . . . . ?
C38 C39 C40 C38 -2.0(4) . . . 2_655 ?

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
O3 H3A O4 0.86(4) 2.00(4) 2.547(3) 121(3) .
O3 H3A N4 0.86(4) 2.47(4) 3.234(3) 148(3) .

_refine_diff_density_max         1.235
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_19
_database_code_depnum_ccdc_archive 'CCDC 2163992'
loop_
_audit_author_name
_audit_author_address
'Ilya Yakushev'
;Kurnakov Institute of general and inorganic chemistry, RAS
Russia
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H53 Cd N4 O5, [C3 H7 N O]'
_chemical_formula_sum            'C42 H53 Cd N4 O5'
_chemical_formula_weight         806.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0555(7)
_cell_length_b                   13.6937(10)
_cell_length_c                   17.1536(12)
_cell_angle_alpha                92.456(2)
_cell_angle_beta                 106.837(2)
_cell_angle_gamma                106.896(2)
_cell_volume                     2142.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             842
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.554
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7170
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26806
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.231
_diffrn_reflns_theta_max         25.084
_diffrn_reflns_theta_full        25.084
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7552
_reflns_number_gt                6039
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+3.0645P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7552
_refine_ls_number_parameters     483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.47447(3) 0.60564(2) 0.33456(2) 0.04030(11) Uani 1 1 d . . . . .
O1 O 0.4472(3) 0.6811(2) 0.44120(16) 0.0489(7) Uani 1 1 d . . . . .
N1 N 0.6855(3) 0.5741(2) 0.40750(18) 0.0332(7) Uani 1 1 d . . . . .
C1 C 0.8014(5) 0.5990(5) 0.3829(3) 0.0774(18) Uani 1 1 d . . . . .
H1 H 0.7998 0.6383 0.3385 0.093 Uiso 1 1 calc R U . . .
O2 O 0.2809(3) 0.6734(2) 0.28953(16) 0.0496(7) Uani 1 1 d . . . . .
N2 N 0.2270(4) 0.9119(4) 0.5263(2) 0.0710(13) Uani 1 1 d . . . . .
C2 C 0.9253(5) 0.5720(5) 0.4172(3) 0.0730(17) Uani 1 1 d . . . . .
H2 H 1.0052 0.5929 0.3961 0.088 Uiso 1 1 calc R U . . .
O3 O 0.2912(3) 0.4473(2) 0.31984(17) 0.0445(7) Uani 1 1 d . . . . .
N3 N 0.2438(3) 0.1754(2) 0.0725(2) 0.0418(8) Uani 1 1 d . . . . .
C3 C 0.9348(4) 0.5160(3) 0.4807(2) 0.0310(8) Uani 1 1 d . . . . .
O4 O 0.4519(3) 0.5115(2) 0.22186(16) 0.0451(7) Uani 1 1 d . . . . .
N4 N 0.5801(4) 0.8497(3) 0.1896(2) 0.0517(9) Uani 1 1 d . . . . .
C4 C 0.8153(5) 0.4910(5) 0.5067(4) 0.0794(18) Uani 1 1 d . . . . .
H4 H 0.8144 0.4523 0.5513 0.095 Uiso 1 1 calc R U . . .
O5 O 0.6080(3) 0.7463(2) 0.28774(18) 0.0525(7) Uani 1 1 d . . . . .
C5 C 0.6952(5) 0.5209(4) 0.4690(3) 0.0731(16) Uani 1 1 d . . . . .
H5 H 0.6141 0.5014 0.4893 0.088 Uiso 1 1 calc R U . . .
C6 C 0.3631(4) 0.7385(4) 0.4313(2) 0.0450(10) Uani 1 1 d . . . . .
C7 C 0.3538(4) 0.8020(4) 0.4930(2) 0.0505(12) Uani 1 1 d . . . . .
C8 C 0.2431(4) 0.8524(4) 0.4704(2) 0.0552(13) Uani 1 1 d . . . . .
C9 C 0.1546(4) 0.8443(4) 0.3838(2) 0.0543(12) Uani 1 1 d . . . . .
H9 H 0.0856 0.8809 0.3719 0.065 Uiso 1 1 calc R U . . .
C10 C 0.1646(4) 0.7892(4) 0.3213(2) 0.0451(10) Uani 1 1 d . . . . .
C11 C 0.2671(4) 0.7302(3) 0.3429(2) 0.0422(10) Uani 1 1 d . . . . .
C12 C 0.4533(5) 0.8197(5) 0.5835(2) 0.0621(15) Uani 1 1 d . . . . .
C13 C 0.5683(6) 0.7637(6) 0.5984(3) 0.106(3) Uani 1 1 d . . . . .
H13A H 0.5190 0.6892 0.5844 0.160 Uiso 1 1 calc R U . . .
H13B H 0.6285 0.7796 0.6564 0.160 Uiso 1 1 calc R U . . .
H13C H 0.6309 0.7865 0.5639 0.160 Uiso 1 1 calc R U . . .
C14 C 0.5394(6) 0.9345(6) 0.6076(3) 0.087(2) Uani 1 1 d . . . . .
H14A H 0.6023 0.9554 0.5731 0.131 Uiso 1 1 calc R U . . .
H14B H 0.6001 0.9472 0.6655 0.131 Uiso 1 1 calc R U . . .
H14C H 0.4710 0.9743 0.5998 0.131 Uiso 1 1 calc R U . . .
C15 C 0.3609(6) 0.7822(6) 0.6403(3) 0.087(2) Uani 1 1 d . . . . .
H15A H 0.2953 0.8234 0.6386 0.130 Uiso 1 1 calc R U . . .
H15B H 0.4258 0.7898 0.6968 0.130 Uiso 1 1 calc R U . . .
H15C H 0.3027 0.7096 0.6218 0.130 Uiso 1 1 calc R U . . .
C16 C 0.0797(4) 0.7873(4) 0.2304(2) 0.0504(11) Uani 1 1 d . . . . .
C17 C -0.0114(6) 0.8603(5) 0.2218(3) 0.085(2) Uani 1 1 d . . . . .
H17A H -0.0858 0.8369 0.2492 0.127 Uiso 1 1 calc R U . . .
H17B H -0.0595 0.8608 0.1634 0.127 Uiso 1 1 calc R U . . .
H17C H 0.0526 0.9300 0.2473 0.127 Uiso 1 1 calc R U . . .
C18 C -0.0209(5) 0.6785(5) 0.1931(3) 0.0747(16) Uani 1 1 d . . . . .
H18A H 0.0373 0.6315 0.1981 0.112 Uiso 1 1 calc R U . . .
H18B H -0.0721 0.6778 0.1349 0.112 Uiso 1 1 calc R U . . .
H18C H -0.0928 0.6563 0.2223 0.112 Uiso 1 1 calc R U . . .
C19 C 0.1904(5) 0.8241(4) 0.1834(2) 0.0525(11) Uani 1 1 d . . . . .
H19A H 0.2529 0.8948 0.2068 0.079 Uiso 1 1 calc R U . . .
H19B H 0.1375 0.8221 0.1253 0.079 Uiso 1 1 calc R U . . .
H19C H 0.2512 0.7788 0.1884 0.079 Uiso 1 1 calc R U . . .
C20 C 0.1116(5) 0.9560(5) 0.5100(2) 0.0693(17) Uani 1 1 d . . . . .
C21 C -0.0357(5) 0.8952(5) 0.4786(3) 0.0674(15) Uani 1 1 d . . . . .
H21 H -0.0599 0.8229 0.4646 0.081 Uiso 1 1 calc R U . . .
C22 C -0.1450(5) 0.9383(5) 0.4678(3) 0.0685(15) Uani 1 1 d . . . . .
H22 H -0.2444 0.8962 0.4451 0.082 Uiso 1 1 calc R U . . .
C23 C 0.2668(4) 0.3876(3) 0.2567(3) 0.0399(9) Uani 1 1 d . . . . .
C24 C 0.1440(4) 0.2926(3) 0.2325(3) 0.0431(10) Uani 1 1 d . . . . .
C25 C 0.1466(4) 0.2250(3) 0.1749(3) 0.0437(10) Uani 1 1 d . . . . .
H25 H 0.0721 0.1599 0.1609 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2566(4) 0.2439(3) 0.1313(2) 0.0383(9) Uani 1 1 d . . . . .
C27 C 0.3777(4) 0.3398(3) 0.1529(2) 0.0371(9) Uani 1 1 d . . . . .
C28 C 0.3722(4) 0.4161(3) 0.2070(2) 0.0372(9) Uani 1 1 d . . . . .
C29 C 0.0200(4) 0.2730(3) 0.2714(3) 0.0550(12) Uani 1 1 d . . . . .
C30 C 0.0749(5) 0.2578(4) 0.3611(3) 0.0696(15) Uani 1 1 d . . . . .
H30A H 0.0992 0.1935 0.3642 0.104 Uiso 1 1 calc R U . . .
H30B H -0.0017 0.2544 0.3865 0.104 Uiso 1 1 calc R U . . .
H30C H 0.1625 0.3158 0.3903 0.104 Uiso 1 1 calc R U . . .
C31 C -0.0382(4) 0.3659(4) 0.2639(3) 0.0573(12) Uani 1 1 d . . . . .
H31A H 0.0406 0.4284 0.2942 0.086 Uiso 1 1 calc R U . . .
H31B H -0.1193 0.3539 0.2868 0.086 Uiso 1 1 calc R U . . .
H31C H -0.0729 0.3744 0.2058 0.086 Uiso 1 1 calc R U . . .
C32 C -0.1083(5) 0.1771(4) 0.2241(4) 0.0778(17) Uani 1 1 d . . . . .
H32A H -0.1379 0.1839 0.1654 0.117 Uiso 1 1 calc R U . . .
H32B H -0.1911 0.1708 0.2448 0.117 Uiso 1 1 calc R U . . .
H32C H -0.0775 0.1156 0.2318 0.117 Uiso 1 1 calc R U . . .
C33 C 0.4955(4) 0.3564(3) 0.1087(2) 0.0373(9) Uani 1 1 d . . . . .
C34 C 0.4272(4) 0.3644(3) 0.0179(2) 0.0446(10) Uani 1 1 d . . . . .
H34A H 0.3491 0.2999 -0.0087 0.067 Uiso 1 1 calc R U . . .
H34B H 0.5026 0.3770 -0.0094 0.067 Uiso 1 1 calc R U . . .
H34C H 0.3862 0.4215 0.0138 0.067 Uiso 1 1 calc R U . . .
C35 C 0.5613(4) 0.2675(3) 0.1170(3) 0.0459(10) Uani 1 1 d . . . . .
H35A H 0.6024 0.2625 0.1753 0.069 Uiso 1 1 calc R U . . .
H35B H 0.6390 0.2808 0.0913 0.069 Uiso 1 1 calc R U . . .
H35C H 0.4846 0.2027 0.0896 0.069 Uiso 1 1 calc R U . . .
C36 C 0.6263(4) 0.4552(3) 0.1457(3) 0.0476(10) Uani 1 1 d . . . . .
H36A H 0.5932 0.5155 0.1362 0.071 Uiso 1 1 calc R U . . .
H36B H 0.7015 0.4577 0.1194 0.071 Uiso 1 1 calc R U . . .
H36C H 0.6672 0.4551 0.2049 0.071 Uiso 1 1 calc R U . . .
C37 C 0.1198(4) 0.0895(3) 0.0384(3) 0.0407(9) Uani 1 1 d . . . . .
C38 C -0.0238(4) 0.0932(3) 0.0126(3) 0.0444(10) Uani 1 1 d . . . . .
H38 H -0.0413 0.1569 0.0204 0.053 Uiso 1 1 calc R U . . .
C39 C -0.1399(4) 0.0057(3) -0.0240(3) 0.0454(10) Uani 1 1 d . . . . .
H39 H -0.2365 0.0100 -0.0399 0.054 Uiso 1 1 calc R U . . .
C40 C 0.5661(6) 0.7591(4) 0.2164(3) 0.0604(12) Uani 1 1 d . . . . .
H40 H 0.5195 0.6994 0.1764 0.073 Uiso 1 1 calc R U . . .
C41 C 0.6421(8) 0.9398(4) 0.2480(4) 0.118(3) Uani 1 1 d . . . . .
H41A H 0.5819 0.9853 0.2343 0.177 Uiso 1 1 calc R U . . .
H41B H 0.7415 0.9756 0.2474 0.177 Uiso 1 1 calc R U . . .
H41C H 0.6461 0.9209 0.3029 0.177 Uiso 1 1 calc R U . . .
C42 C 0.5317(10) 0.8625(5) 0.1044(4) 0.116(3) Uani 1 1 d . . . . .
H42A H 0.4748 0.7952 0.0713 0.174 Uiso 1 1 calc R U . . .
H42B H 0.6171 0.8935 0.0866 0.174 Uiso 1 1 calc R U . . .
H42C H 0.4704 0.9076 0.0971 0.174 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.187(3) . ?
Cd1 O4 2.194(3) . ?
Cd1 N1 2.302(3) . ?
Cd1 O5 2.326(3) . ?
Cd1 O2 2.342(3) . ?
Cd1 O3 2.350(3) . ?
O1 C6 1.295(5) . ?
N1 C5 1.304(5) . ?
N1 C1 1.311(5) . ?
C1 C2 1.377(6) . ?
C1 H1 0.9500 . ?
O2 C11 1.241(5) . ?
N2 C8 1.308(6) . ?
N2 C20 1.422(6) . ?
C2 C3 1.354(6) . ?
C2 H2 0.9500 . ?
O3 C23 1.246(5) . ?
N3 C26 1.300(5) . ?
N3 C37 1.395(5) . ?
C3 C4 1.358(5) . ?
C3 C3 1.487(7) 2_766 ?
O4 C28 1.287(4) . ?
N4 C40 1.325(6) . ?
N4 C41 1.414(7) . ?
N4 C42 1.437(6) . ?
C4 C5 1.379(6) . ?
C4 H4 0.9500 . ?
O5 C40 1.213(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(6) . ?
C6 C11 1.522(5) . ?
C7 C8 1.444(6) . ?
C7 C12 1.548(5) . ?
C8 C9 1.474(5) . ?
C9 C10 1.329(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.463(6) . ?
C10 C16 1.540(5) . ?
C12 C14 1.528(8) . ?
C12 C13 1.533(6) . ?
C12 C15 1.539(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.523(7) . ?
C16 C17 1.525(6) . ?
C16 C19 1.539(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.397(8) 2_576 ?
C20 C21 1.400(7) . ?
C21 C22 1.364(6) . ?
C21 H21 0.9500 . ?
C22 C20 1.397(8) 2_576 ?
C22 H22 0.9500 . ?
C23 C24 1.454(6) . ?
C23 C28 1.521(5) . ?
C24 C25 1.336(6) . ?
C24 C29 1.541(5) . ?
C25 C26 1.476(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.453(5) . ?
C27 C28 1.392(5) . ?
C27 C33 1.553(5) . ?
C29 C30 1.522(7) . ?
C29 C32 1.538(7) . ?
C29 C31 1.543(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.532(5) . ?
C33 C35 1.539(6) . ?
C33 C36 1.539(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.399(5) 2 ?
C37 C38 1.400(5) . ?
C38 C39 1.375(5) . ?
C38 H38 0.9500 . ?
C39 C37 1.399(5) 2 ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O4 167.70(10) . . ?
O1 Cd1 N1 95.22(10) . . ?
O4 Cd1 N1 93.10(10) . . ?
O1 Cd1 O5 101.19(11) . . ?
O4 Cd1 O5 87.66(10) . . ?
N1 Cd1 O5 91.26(11) . . ?
O1 Cd1 O2 70.98(9) . . ?
O4 Cd1 O2 101.63(10) . . ?
N1 Cd1 O2 164.66(10) . . ?
O5 Cd1 O2 85.13(10) . . ?
O1 Cd1 O3 97.61(10) . . ?
O4 Cd1 O3 71.60(9) . . ?
N1 Cd1 O3 103.33(10) . . ?
O5 Cd1 O3 155.00(10) . . ?
O2 Cd1 O3 85.59(10) . . ?
C6 O1 Cd1 120.3(2) . . ?
C5 N1 C1 114.8(4) . . ?
C5 N1 Cd1 124.0(3) . . ?
C1 N1 Cd1 120.8(3) . . ?
N1 C1 C2 124.3(4) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C11 O2 Cd1 115.2(2) . . ?
C8 N2 C20 122.8(4) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C23 O3 Cd1 114.2(2) . . ?
C26 N3 C37 123.9(3) . . ?
C2 C3 C4 114.8(4) . . ?
C2 C3 C3 123.0(4) . 2_766 ?
C4 C3 C3 122.1(4) . 2_766 ?
C28 O4 Cd1 119.4(2) . . ?
C40 N4 C41 118.6(4) . . ?
C40 N4 C42 124.0(5) . . ?
C41 N4 C42 117.4(5) . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C40 O5 Cd1 120.0(3) . . ?
N1 C5 C4 124.4(4) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
O1 C6 C7 125.6(3) . . ?
O1 C6 C11 114.2(3) . . ?
C7 C6 C11 120.1(4) . . ?
C6 C7 C8 117.0(3) . . ?
C6 C7 C12 123.4(4) . . ?
C8 C7 C12 119.6(4) . . ?
N2 C8 C7 119.9(3) . . ?
N2 C8 C9 118.9(4) . . ?
C7 C8 C9 121.1(4) . . ?
C10 C9 C8 124.5(4) . . ?
C10 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C9 C10 C11 115.9(3) . . ?
C9 C10 C16 124.1(4) . . ?
C11 C10 C16 120.0(3) . . ?
O2 C11 C10 121.1(3) . . ?
O2 C11 C6 117.7(3) . . ?
C10 C11 C6 121.2(3) . . ?
C14 C12 C13 105.9(5) . . ?
C14 C12 C15 111.0(4) . . ?
C13 C12 C15 106.9(4) . . ?
C14 C12 C7 108.6(4) . . ?
C13 C12 C7 114.0(4) . . ?
C15 C12 C7 110.4(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 109.2(4) . . ?
C18 C16 C19 109.9(4) . . ?
C17 C16 C19 107.7(4) . . ?
C18 C16 C10 110.2(4) . . ?
C17 C16 C10 111.0(3) . . ?
C19 C16 C10 108.8(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 118.8(4) 2_576 . ?
C22 C20 N2 119.2(5) 2_576 . ?
C21 C20 N2 121.8(6) . . ?
C22 C21 C20 120.9(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C20 120.3(5) . 2_576 ?
C21 C22 H22 119.9 . . ?
C20 C22 H22 119.9 2_576 . ?
O3 C23 C24 121.2(3) . . ?
O3 C23 C28 117.8(3) . . ?
C24 C23 C28 121.0(4) . . ?
C25 C24 C23 115.6(3) . . ?
C25 C24 C29 123.1(4) . . ?
C23 C24 C29 121.3(4) . . ?
C24 C25 C26 124.8(4) . . ?
C24 C25 H25 117.6 . . ?
C26 C25 H25 117.6 . . ?
N3 C26 C27 119.9(3) . . ?
N3 C26 C25 119.9(3) . . ?
C27 C26 C25 120.2(4) . . ?
C28 C27 C26 116.7(3) . . ?
C28 C27 C33 123.5(3) . . ?
C26 C27 C33 119.4(3) . . ?
O4 C28 C27 126.3(3) . . ?
O4 C28 C23 114.5(3) . . ?
C27 C28 C23 119.2(3) . . ?
C30 C29 C32 109.2(4) . . ?
C30 C29 C24 110.9(3) . . ?
C32 C29 C24 110.4(4) . . ?
C30 C29 C31 110.7(4) . . ?
C32 C29 C31 107.3(4) . . ?
C24 C29 C31 108.3(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C35 110.6(3) . . ?
C34 C33 C36 107.5(3) . . ?
C35 C33 C36 105.5(3) . . ?
C34 C33 C27 109.7(3) . . ?
C35 C33 C27 110.3(3) . . ?
C36 C33 C27 113.2(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C39 118.2(3) . 2 ?
N3 C37 C38 124.3(4) . . ?
C39 C37 C38 117.4(4) 2 . ?
C39 C38 C37 120.8(4) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C37 121.8(4) . 2 ?
C38 C39 H39 119.1 . . ?
C37 C39 H39 119.1 2 . ?
O5 C40 N4 125.3(5) . . ?
O5 C40 H40 117.3 . . ?
N4 C40 H40 117.3 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.5(8) . . . . ?
Cd1 N1 C1 C2 -172.0(5) . . . . ?
N1 C1 C2 C3 0.0(10) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C1 C2 C3 C3 179.3(5) . . . 2_766 ?
C2 C3 C4 C5 0.6(8) . . . . ?
C3 C3 C4 C5 -179.3(5) 2_766 . . . ?
C1 N1 C5 C4 -0.5(8) . . . . ?
Cd1 N1 C5 C4 171.8(5) . . . . ?
C3 C4 C5 N1 -0.1(10) . . . . ?
Cd1 O1 C6 C7 -169.8(3) . . . . ?
Cd1 O1 C6 C11 11.4(5) . . . . ?
O1 C6 C7 C8 -174.3(4) . . . . ?
C11 C6 C7 C8 4.5(6) . . . . ?
O1 C6 C7 C12 4.8(7) . . . . ?
C11 C6 C7 C12 -176.4(4) . . . . ?
C20 N2 C8 C7 -173.9(5) . . . . ?
C20 N2 C8 C9 10.7(8) . . . . ?
C6 C7 C8 N2 178.8(5) . . . . ?
C12 C7 C8 N2 -0.4(7) . . . . ?
C6 C7 C8 C9 -6.0(7) . . . . ?
C12 C7 C8 C9 174.9(4) . . . . ?
N2 C8 C9 C10 177.6(5) . . . . ?
C7 C8 C9 C10 2.3(8) . . . . ?
C8 C9 C10 C11 2.8(7) . . . . ?
C8 C9 C10 C16 -175.4(4) . . . . ?
Cd1 O2 C11 C10 171.4(3) . . . . ?
Cd1 O2 C11 C6 -7.2(5) . . . . ?
C9 C10 C11 O2 177.4(4) . . . . ?
C16 C10 C11 O2 -4.3(6) . . . . ?
C9 C10 C11 C6 -4.2(6) . . . . ?
C16 C10 C11 C6 174.2(4) . . . . ?
O1 C6 C11 O2 -2.1(5) . . . . ?
C7 C6 C11 O2 179.0(4) . . . . ?
O1 C6 C11 C10 179.4(4) . . . . ?
C7 C6 C11 C10 0.5(6) . . . . ?
C6 C7 C12 C14 120.0(5) . . . . ?
C8 C7 C12 C14 -60.9(5) . . . . ?
C6 C7 C12 C13 2.3(7) . . . . ?
C8 C7 C12 C13 -178.6(5) . . . . ?
C6 C7 C12 C15 -118.1(5) . . . . ?
C8 C7 C12 C15 61.0(6) . . . . ?
C9 C10 C16 C18 -118.6(5) . . . . ?
C11 C10 C16 C18 63.2(5) . . . . ?
C9 C10 C16 C17 2.5(7) . . . . ?
C11 C10 C16 C17 -175.7(4) . . . . ?
C9 C10 C16 C19 120.9(5) . . . . ?
C11 C10 C16 C19 -57.3(5) . . . . ?
C8 N2 C20 C22 -129.3(5) . . . 2_576 ?
C8 N2 C20 C21 56.2(7) . . . . ?
C22 C20 C21 C22 1.6(7) 2_576 . . . ?
N2 C20 C21 C22 176.2(4) . . . . ?
C20 C21 C22 C20 -1.6(8) . . . 2_576 ?
Cd1 O3 C23 C24 -171.6(3) . . . . ?
Cd1 O3 C23 C28 10.0(4) . . . . ?
O3 C23 C24 C25 -166.2(4) . . . . ?
C28 C23 C24 C25 12.2(5) . . . . ?
O3 C23 C24 C29 13.8(6) . . . . ?
C28 C23 C24 C29 -167.7(3) . . . . ?
C23 C24 C25 C26 -5.0(6) . . . . ?
C29 C24 C25 C26 174.9(4) . . . . ?
C37 N3 C26 C27 -169.0(3) . . . . ?
C37 N3 C26 C25 9.9(5) . . . . ?
C24 C25 C26 N3 -175.6(4) . . . . ?
C24 C25 C26 C27 3.3(6) . . . . ?
N3 C26 C27 C28 170.2(3) . . . . ?
C25 C26 C27 C28 -8.7(5) . . . . ?
N3 C26 C27 C33 -3.5(5) . . . . ?
C25 C26 C27 C33 177.6(3) . . . . ?
Cd1 O4 C28 C27 -160.9(3) . . . . ?
Cd1 O4 C28 C23 17.3(4) . . . . ?
C26 C27 C28 O4 -166.2(3) . . . . ?
C33 C27 C28 O4 7.2(6) . . . . ?
C26 C27 C28 C23 15.7(5) . . . . ?
C33 C27 C28 C23 -170.9(3) . . . . ?
O3 C23 C28 O4 -18.3(5) . . . . ?
C24 C23 C28 O4 163.3(3) . . . . ?
O3 C23 C28 C27 160.1(3) . . . . ?
C24 C23 C28 C27 -18.4(5) . . . . ?
C25 C24 C29 C30 110.9(5) . . . . ?
C23 C24 C29 C30 -69.2(5) . . . . ?
C25 C24 C29 C32 -10.3(6) . . . . ?
C23 C24 C29 C32 169.6(4) . . . . ?
C25 C24 C29 C31 -127.5(4) . . . . ?
C23 C24 C29 C31 52.5(5) . . . . ?
C28 C27 C33 C34 -106.0(4) . . . . ?
C26 C27 C33 C34 67.2(4) . . . . ?
C28 C27 C33 C35 131.9(4) . . . . ?
C26 C27 C33 C35 -54.8(4) . . . . ?
C28 C27 C33 C36 14.1(5) . . . . ?
C26 C27 C33 C36 -172.7(3) . . . . ?
C26 N3 C37 C39 -136.1(4) . . . 2 ?
C26 N3 C37 C38 48.1(6) . . . . ?
N3 C37 C38 C39 177.0(4) . . . . ?
C39 C37 C38 C39 1.2(7) 2 . . . ?
C37 C38 C39 C37 -1.3(7) . . . 2 ?
Cd1 O5 C40 N4 145.1(4) . . . . ?
C41 N4 C40 O5 -3.2(8) . . . . ?
C42 N4 C40 O5 178.7(6) . . . . ?

_refine_diff_density_max         0.879
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_trofi17
_database_code_depnum_ccdc_archive 'CCDC 2163993'
loop_
_audit_author_name
_audit_author_address
'Ilya Yakushev'
;Kurnakov Institute of general and inorganic chemistry, RAS
Russia
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H58 Cd N4 O6'
_chemical_formula_sum            'C42 H58 Cd N4 O6'
_chemical_formula_weight         827.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0021 '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 -0.5780 1.4694 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.664(3)
_cell_length_b                   42.973(5)
_cell_length_c                   9.228(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.349(15)
_cell_angle_gamma                90
_cell_volume                     4194.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10559
_cell_measurement_theta_min      2.536
_cell_measurement_theta_max      30.561

_exptl_crystal_description       needle
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.763
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.79313
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       φ
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7894
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.539
_diffrn_reflns_theta_max         28.922
_diffrn_reflns_theta_full        28.417
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7894
_reflns_number_gt                5366
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+18.0193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0064(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7894
_refine_ls_number_parameters     528
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.1977
_refine_ls_wR_factor_gt          0.1807
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.03559(5) 0.25119(2) 0.71312(7) 0.0494(2) Uani 1 1 d . . . . .
O1 O 0.2167(5) 0.27629(10) 0.7477(7) 0.0520(14) Uani 1 1 d . . . . .
N1 N 0.1340(6) 0.20296(13) 0.7163(7) 0.0504(16) Uani 1 1 d . . . . .
C1 C 0.2184(7) 0.30633(15) 0.7382(8) 0.0411(16) Uani 1 1 d . . . . .
O2 O -0.0044(5) 0.30450(10) 0.7182(6) 0.0483(13) Uani 1 1 d . . . . .
N2 N 0.2479(7) 0.15055(14) 0.7219(8) 0.0548(17) Uani 1 1 d . . . . .
C2 C 0.3299(7) 0.32364(15) 0.7418(8) 0.0407(16) Uani 1 1 d . . . . .
O3 O 0.5662(6) 0.60805(12) 0.7631(7) 0.0561(16) Uani 1 1 d . . . . .
H3 H 0.631(8) 0.6161(19) 0.780(10) 0.05(3) Uiso 1 1 d . . . . .
N3 N 0.4129(7) 0.37522(15) 0.7303(8) 0.0562(17) Uani 1 1 d . . . . .
C3 C 0.3145(7) 0.35706(15) 0.7342(8) 0.0425(17) Uani 1 1 d . . . . .
O4 O 0.7804(5) 0.58401(11) 0.7195(7) 0.0621(17) Uani 1 1 d . . . . .
N4 N 0.3986(6) 0.50585(14) 0.7716(8) 0.0515(16) Uani 1 1 d . . . . .
C4 C 0.1879(7) 0.37133(15) 0.7191(8) 0.0427(17) Uani 1 1 d . . . . .
H4 H 0.1833 0.3934 0.7132 0.051 Uiso 1 1 calc R U . . .
O5 O -0.0303(5) 0.25206(11) 0.4667(6) 0.0485(12) Uani 1 1 d . . . . .
C5 C 0.0783(7) 0.35557(15) 0.7130(8) 0.0415(16) Uani 1 1 d . . . . .
O6 O -0.1499(6) 0.26734(13) 0.2715(7) 0.0624(16) Uani 1 1 d . . . . .
C6 C 0.0903(7) 0.32160(15) 0.7239(8) 0.0389(15) Uani 1 1 d . . . . .
C7 C 0.4600(8) 0.30779(18) 0.7497(9) 0.057(2) Uani 1 1 d D . . . .
C8A C 0.4551(15) 0.2844(4) 0.619(2) 0.069(6) Uani 0.517(15) 1 d D . P A 1
H8A H 0.3760 0.2725 0.6116 0.104 Uiso 0.517(15) 1 calc R U P A 1
H8B H 0.5269 0.2700 0.6362 0.104 Uiso 0.517(15) 1 calc R U P A 1
H8C H 0.4594 0.2959 0.5284 0.104 Uiso 0.517(15) 1 calc R U P A 1
C8B C 0.475(2) 0.2737(3) 0.744(3) 0.066(6) Uani 0.483(15) 1 d D . P A 2
H8D H 0.4438 0.2643 0.8290 0.099 Uiso 0.483(15) 1 calc R U P A 2
H8E H 0.5642 0.2685 0.7436 0.099 Uiso 0.483(15) 1 calc R U P A 2
H8F H 0.4258 0.2657 0.6543 0.099 Uiso 0.483(15) 1 calc R U P A 2
C9A C 0.4701(17) 0.2856(4) 0.8862(19) 0.068(6) Uani 0.517(15) 1 d D . P A 1
H9A H 0.4873 0.2980 0.9758 0.102 Uiso 0.517(15) 1 calc R U P A 1
H9B H 0.5389 0.2707 0.8813 0.102 Uiso 0.517(15) 1 calc R U P A 1
H9C H 0.3902 0.2743 0.8868 0.102 Uiso 0.517(15) 1 calc R U P A 1
C9B C 0.5499(15) 0.3213(5) 0.882(2) 0.066(6) Uani 0.483(15) 1 d D . P A 2
H9D H 0.5516 0.3441 0.8752 0.099 Uiso 0.483(15) 1 calc R U P A 2
H9E H 0.6355 0.3131 0.8807 0.099 Uiso 0.483(15) 1 calc R U P A 2
H9F H 0.5189 0.3152 0.9736 0.099 Uiso 0.483(15) 1 calc R U P A 2
C10A C 0.5790(15) 0.3262(4) 0.757(3) 0.073(6) Uani 0.517(15) 1 d D . P A 1
H10A H 0.5744 0.3402 0.6732 0.109 Uiso 0.517(15) 1 calc R U P A 1
H10B H 0.6509 0.3120 0.7563 0.109 Uiso 0.517(15) 1 calc R U P A 1
H10C H 0.5900 0.3384 0.8478 0.109 Uiso 0.517(15) 1 calc R U P A 1
C10B C 0.5288(19) 0.3210(4) 0.620(2) 0.073(7) Uani 0.483(15) 1 d D . P A 2
H10D H 0.4844 0.3138 0.5264 0.109 Uiso 0.483(15) 1 calc R U P A 2
H10E H 0.6164 0.3136 0.6307 0.109 Uiso 0.483(15) 1 calc R U P A 2
H10F H 0.5280 0.3438 0.6223 0.109 Uiso 0.483(15) 1 calc R U P A 2
C11 C -0.0526(7) 0.37065(16) 0.6907(10) 0.0504(19) Uani 1 1 d . . . . .
C12 C -0.0425(9) 0.40591(17) 0.6864(11) 0.065(2) Uani 1 1 d . . . . .
H12A H 0.0082 0.4120 0.6096 0.098 Uiso 1 1 calc R U . . .
H12B H -0.0018 0.4135 0.7810 0.098 Uiso 1 1 calc R U . . .
H12C H -0.1272 0.4150 0.6657 0.098 Uiso 1 1 calc R U . . .
C13 C -0.1247(9) 0.35967(19) 0.5460(11) 0.066(2) Uani 1 1 d . . . . .
H13A H -0.2104 0.3683 0.5348 0.099 Uiso 1 1 calc R U . . .
H13B H -0.1293 0.3369 0.5453 0.099 Uiso 1 1 calc R U . . .
H13C H -0.0806 0.3667 0.4651 0.099 Uiso 1 1 calc R U . . .
C14 C -0.1271(8) 0.3623(2) 0.8175(11) 0.067(3) Uani 1 1 d . . . . .
H14A H -0.2088 0.3731 0.8044 0.101 Uiso 1 1 calc R U . . .
H14B H -0.0789 0.3688 0.9102 0.101 Uiso 1 1 calc R U . . .
H14C H -0.1412 0.3398 0.8187 0.101 Uiso 1 1 calc R U . . .
C15 C 0.4061(8) 0.40795(17) 0.7384(9) 0.054(2) Uani 1 1 d . . . . .
C16 C 0.3550(8) 0.42336(18) 0.8523(10) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.3199 0.4116 0.9243 0.068 Uiso 1 1 calc R U . . .
C17 C 0.3555(8) 0.45490(19) 0.8597(8) 0.0517(19) Uani 1 1 d . . . . .
H17 H 0.3180 0.4648 0.9355 0.062 Uiso 1 1 calc R U . . .
C18 C 0.4097(8) 0.47319(18) 0.7587(9) 0.0528(19) Uani 1 1 d . . . . .
C19 C 0.4583(8) 0.45769(18) 0.6445(9) 0.053(2) Uani 1 1 d . . . . .
H19 H 0.4938 0.4694 0.5726 0.063 Uiso 1 1 calc R U . . .
C20 C 0.4557(8) 0.42623(18) 0.6349(9) 0.0520(19) Uani 1 1 d . . . . .
H20 H 0.4884 0.4164 0.5555 0.062 Uiso 1 1 calc R U . . .
C21 C 0.4926(7) 0.52526(17) 0.7675(8) 0.0415(16) Uani 1 1 d . . . . .
C22 C 0.4702(7) 0.55874(15) 0.7795(8) 0.0394(15) Uani 1 1 d . . . . .
C23 C 0.5705(7) 0.57733(15) 0.7627(8) 0.0423(17) Uani 1 1 d . . . . .
C24 C 0.6965(7) 0.56486(16) 0.7377(9) 0.0451(17) Uani 1 1 d . . . . .
C25 C 0.7200(7) 0.53126(15) 0.7388(8) 0.0393(15) Uani 1 1 d . . . . .
C26 C 0.6196(7) 0.51313(16) 0.7565(8) 0.0424(17) Uani 1 1 d . . . . .
H26 H 0.6319 0.4912 0.7621 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3384(7) 0.57065(17) 0.8067(10) 0.0490(18) Uani 1 1 d . . . . .
C28 C 0.3022(8) 0.5560(2) 0.9476(10) 0.060(2) Uani 1 1 d . . . . .
H28A H 0.3003 0.5333 0.9377 0.090 Uiso 1 1 calc R U . . .
H28B H 0.2185 0.5635 0.9645 0.090 Uiso 1 1 calc R U . . .
H28C H 0.3647 0.5619 1.0302 0.090 Uiso 1 1 calc R U . . .
C29 C 0.3313(8) 0.60571(19) 0.8264(13) 0.075(3) Uani 1 1 d . . . . .
H29A H 0.3910 0.6121 0.9109 0.112 Uiso 1 1 calc R U . . .
H29B H 0.2453 0.6115 0.8425 0.112 Uiso 1 1 calc R U . . .
H29C H 0.3531 0.6161 0.7385 0.112 Uiso 1 1 calc R U . . .
C30 C 0.2400(8) 0.5613(2) 0.6769(11) 0.065(2) Uani 1 1 d . . . . .
H30A H 0.1580 0.5706 0.6892 0.098 Uiso 1 1 calc R U . . .
H30B H 0.2321 0.5386 0.6731 0.098 Uiso 1 1 calc R U . . .
H30C H 0.2673 0.5689 0.5857 0.098 Uiso 1 1 calc R U . . .
C31 C 0.8525(7) 0.51932(16) 0.7249(9) 0.0486(18) Uani 1 1 d . . . . .
C32 C 0.8929(8) 0.53014(19) 0.5795(9) 0.057(2) Uani 1 1 d . . . . .
H32A H 0.8892 0.5529 0.5740 0.086 Uiso 1 1 calc R U . . .
H32B H 0.8358 0.5212 0.4984 0.086 Uiso 1 1 calc R U . . .
H32C H 0.9795 0.5232 0.5730 0.086 Uiso 1 1 calc R U . . .
C33 C 0.8590(8) 0.48392(17) 0.7320(11) 0.063(2) Uani 1 1 d . . . . .
H33A H 0.7985 0.4751 0.6539 0.094 Uiso 1 1 calc R U . . .
H33B H 0.8379 0.4769 0.8270 0.094 Uiso 1 1 calc R U . . .
H33C H 0.9446 0.4771 0.7197 0.094 Uiso 1 1 calc R U . . .
C34 C 0.9471(8) 0.5319(2) 0.8525(10) 0.062(2) Uani 1 1 d . . . . .
H34A H 1.0319 0.5240 0.8437 0.093 Uiso 1 1 calc R U . . .
H34B H 0.9213 0.5251 0.9456 0.093 Uiso 1 1 calc R U . . .
H34C H 0.9481 0.5547 0.8489 0.093 Uiso 1 1 calc R U . . .
C35 C 0.0537(10) 0.18035(19) 0.6275(12) 0.070(3) Uani 1 1 d . . . . .
H35A H 0.0344 0.1880 0.5258 0.084 Uiso 1 1 calc R U . . .
H35B H -0.0269 0.1774 0.6682 0.084 Uiso 1 1 calc R U . . .
C36 C 0.1287(10) 0.14844(19) 0.6302(12) 0.072(3) Uani 1 1 d . . . . .
H36A H 0.0772 0.1317 0.6668 0.086 Uiso 1 1 calc R U . . .
H36B H 0.1436 0.1429 0.5296 0.086 Uiso 1 1 calc R U . . .
C37 C 0.2270(11) 0.1591(2) 0.8658(10) 0.075(3) Uani 1 1 d . . . . .
H37A H 0.3087 0.1597 0.9303 0.090 Uiso 1 1 calc R U . . .
H37B H 0.1722 0.1435 0.9051 0.090 Uiso 1 1 calc R U . . .
C38 C 0.1634(10) 0.1915(2) 0.8648(10) 0.067(3) Uani 1 1 d . . . . .
H38A H 0.0846 0.1900 0.9107 0.081 Uiso 1 1 calc R U . . .
H38B H 0.2207 0.2063 0.9227 0.081 Uiso 1 1 calc R U . . .
C39 C 0.3234(10) 0.1740(2) 0.6567(12) 0.073(3) Uani 1 1 d . . . . .
H39A H 0.3367 0.1675 0.5569 0.088 Uiso 1 1 calc R U . . .
H39B H 0.4072 0.1761 0.7160 0.088 Uiso 1 1 calc R U . . .
C40 C 0.2530(10) 0.2060(2) 0.6502(12) 0.074(3) Uani 1 1 d . . . . .
H40A H 0.3078 0.2219 0.7038 0.089 Uiso 1 1 calc R U . . .
H40B H 0.2336 0.2128 0.5473 0.089 Uiso 1 1 calc R U . . .
C41 C -0.1365(8) 0.26279(18) 0.4053(10) 0.055(2) Uani 1 1 d . . . . .
C42 C -0.2405(8) 0.2711(2) 0.4892(11) 0.064(2) Uani 1 1 d . . . . .
H42A H -0.2802 0.2520 0.5200 0.096 Uiso 1 1 calc R U . . .
H42B H -0.3034 0.2835 0.4278 0.096 Uiso 1 1 calc R U . . .
H42C H -0.2068 0.2831 0.5756 0.096 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.200(5) . ?
Cd1 O6 2.261(6) 4_566 ?
Cd1 O5 2.293(5) . ?
Cd1 N1 2.322(6) . ?
Cd1 O2 2.332(4) . ?
Cd1 O5 2.532(5) 4_566 ?
O1 C1 1.294(8) . ?
N1 C38 1.452(11) . ?
N1 C35 1.473(11) . ?
N1 C40 1.482(11) . ?
C1 C2 1.399(10) . ?
C1 C6 1.506(10) . ?
O2 C6 1.245(8) . ?
N2 C37 1.423(11) . ?
N2 C36 1.437(12) . ?
N2 C39 1.467(11) . ?
C2 C3 1.446(9) . ?
C2 C7 1.539(10) . ?
O3 C23 1.321(8) . ?
O3 H3 0.77(8) . ?
N3 C3 1.311(9) . ?
N3 C15 1.411(10) . ?
C3 C4 1.473(10) . ?
O4 C24 1.243(8) . ?
N4 C21 1.308(9) . ?
N4 C18 1.415(10) . ?
C4 C5 1.345(10) . ?
C4 H4 0.9500 . ?
O5 C41 1.285(10) . ?
O5 Cd1 2.532(5) 4_565 ?
C5 C6 1.468(9) . ?
C5 C11 1.529(10) . ?
O6 C41 1.240(10) . ?
O6 Cd1 2.261(6) 4_565 ?
C7 C8B 1.474(14) . ?
C7 C10A 1.489(14) . ?
C7 C8A 1.565(14) . ?
C7 C9B 1.566(15) . ?
C7 C9A 1.572(14) . ?
C7 C10B 1.588(15) . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C9A H9C 0.9800 . ?
C9B H9D 0.9800 . ?
C9B H9E 0.9800 . ?
C9B H9F 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11 C12 1.520(10) . ?
C11 C13 1.528(12) . ?
C11 C14 1.538(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.392(11) . ?
C15 C16 1.409(11) . ?
C16 C17 1.357(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(11) . ?
C19 C20 1.355(11) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.465(9) . ?
C21 C26 1.467(10) . ?
C22 C23 1.359(9) . ?
C22 C27 1.546(10) . ?
C23 C24 1.492(10) . ?
C24 C25 1.466(9) . ?
C25 C26 1.351(10) . ?
C25 C31 1.524(10) . ?
C26 H26 0.9500 . ?
C27 C29 1.521(11) . ?
C27 C28 1.537(11) . ?
C27 C30 1.542(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.524(10) . ?
C31 C32 1.533(11) . ?
C31 C34 1.547(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.586(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.546(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.563(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.475(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O6 156.5(2) . 4_566 ?
O1 Cd1 O5 106.7(2) . . ?
O6 Cd1 O5 94.3(2) 4_566 . ?
O1 Cd1 N1 92.8(2) . . ?
O6 Cd1 N1 95.2(2) 4_566 . ?
O5 Cd1 N1 96.2(2) . . ?
O1 Cd1 O2 71.03(17) . . ?
O6 Cd1 O2 100.0(2) 4_566 . ?
O5 Cd1 O2 88.29(19) . . ?
N1 Cd1 O2 163.8(2) . . ?
O1 Cd1 O5 103.6(2) . 4_566 ?
O6 Cd1 O5 53.5(2) 4_566 4_566 ?
O5 Cd1 O5 146.3(2) . 4_566 ?
N1 Cd1 O5 96.75(19) . 4_566 ?
O2 Cd1 O5 87.86(17) . 4_566 ?
C1 O1 Cd1 119.9(5) . . ?
C38 N1 C35 109.9(7) . . ?
C38 N1 C40 109.0(8) . . ?
C35 N1 C40 107.2(7) . . ?
C38 N1 Cd1 111.0(5) . . ?
C35 N1 Cd1 110.6(5) . . ?
C40 N1 Cd1 109.0(4) . . ?
O1 C1 C2 123.2(7) . . ?
O1 C1 C6 114.8(6) . . ?
C2 C1 C6 121.9(6) . . ?
C6 O2 Cd1 115.5(4) . . ?
C37 N2 C36 109.5(8) . . ?
C37 N2 C39 111.4(8) . . ?
C36 N2 C39 107.0(8) . . ?
C1 C2 C3 115.9(6) . . ?
C1 C2 C7 121.6(6) . . ?
C3 C2 C7 122.5(6) . . ?
C23 O3 H3 115(6) . . ?
C3 N3 C15 123.0(7) . . ?
N3 C3 C2 120.4(7) . . ?
N3 C3 C4 118.5(6) . . ?
C2 C3 C4 121.0(6) . . ?
C21 N4 C18 123.9(7) . . ?
C5 C4 C3 125.1(6) . . ?
C5 C4 H4 117.4 . . ?
C3 C4 H4 117.4 . . ?
C41 O5 Cd1 125.7(5) . . ?
C41 O5 Cd1 86.9(4) . 4_565 ?
Cd1 O5 Cd1 146.1(2) . 4_565 ?
C4 C5 C6 115.5(6) . . ?
C4 C5 C11 124.5(6) . . ?
C6 C5 C11 120.0(6) . . ?
C41 O6 Cd1 100.9(5) . 4_565 ?
O2 C6 C5 121.4(6) . . ?
O2 C6 C1 118.0(6) . . ?
C5 C6 C1 120.6(6) . . ?
C8B C7 C2 122.5(10) . . ?
C10A C7 C2 121.7(10) . . ?
C10A C7 C8A 108.8(11) . . ?
C2 C7 C8A 107.9(8) . . ?
C8B C7 C9B 109.9(13) . . ?
C2 C7 C9B 109.3(8) . . ?
C10A C7 C9A 108.3(13) . . ?
C2 C7 C9A 105.9(8) . . ?
C8A C7 C9A 102.6(12) . . ?
C8B C7 C10B 105.4(11) . . ?
C2 C7 C10B 107.9(9) . . ?
C9B C7 C10B 99.3(13) . . ?
C7 C8A H8A 109.5 . . ?
C7 C8A H8B 109.5 . . ?
H8A C8A H8B 109.5 . . ?
C7 C8A H8C 109.5 . . ?
H8A C8A H8C 109.5 . . ?
H8B C8A H8C 109.5 . . ?
C7 C8B H8D 109.5 . . ?
C7 C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C7 C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C7 C9A H9A 109.5 . . ?
C7 C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
C7 C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
C7 C9B H9D 109.5 . . ?
C7 C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C7 C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C7 C10A H10A 109.5 . . ?
C7 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C7 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7 C10B H10D 109.5 . . ?
C7 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C12 C11 C13 108.3(7) . . ?
C12 C11 C5 111.0(6) . . ?
C13 C11 C5 109.6(7) . . ?
C12 C11 C14 107.3(7) . . ?
C13 C11 C14 110.0(7) . . ?
C5 C11 C14 110.5(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 117.6(7) . . ?
C20 C15 N3 120.0(7) . . ?
C16 C15 N3 122.4(7) . . ?
C17 C16 C15 120.5(7) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 121.8(7) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C19 117.3(7) . . ?
C17 C18 N4 117.1(7) . . ?
C19 C18 N4 125.3(7) . . ?
C20 C19 C18 121.1(7) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C15 121.6(8) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
N4 C21 C22 119.5(7) . . ?
N4 C21 C26 119.5(6) . . ?
C22 C21 C26 121.0(6) . . ?
C23 C22 C21 115.5(6) . . ?
C23 C22 C27 124.6(6) . . ?
C21 C22 C27 119.8(6) . . ?
O3 C23 C22 124.0(7) . . ?
O3 C23 C24 113.0(6) . . ?
C22 C23 C24 123.0(6) . . ?
O4 C24 C25 121.8(7) . . ?
O4 C24 C23 117.5(6) . . ?
C25 C24 C23 120.6(6) . . ?
C26 C25 C24 115.5(6) . . ?
C26 C25 C31 125.0(6) . . ?
C24 C25 C31 119.4(6) . . ?
C25 C26 C21 123.8(6) . . ?
C25 C26 H26 118.1 . . ?
C21 C26 H26 118.1 . . ?
C29 C27 C28 106.4(7) . . ?
C29 C27 C30 108.1(7) . . ?
C28 C27 C30 109.3(7) . . ?
C29 C27 C22 114.1(6) . . ?
C28 C27 C22 109.5(6) . . ?
C30 C27 C22 109.3(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 C33 111.7(6) . . ?
C25 C31 C32 109.8(6) . . ?
C33 C31 C32 108.9(7) . . ?
C25 C31 C34 109.9(6) . . ?
C33 C31 C34 107.2(7) . . ?
C32 C31 C34 109.3(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 C36 107.8(8) . . ?
N1 C35 H35A 110.2 . . ?
C36 C35 H35A 110.2 . . ?
N1 C35 H35B 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
N2 C36 C35 111.2(7) . . ?
N2 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
N2 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
N2 C37 C38 110.4(7) . . ?
N2 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
N2 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
N1 C38 C37 110.7(7) . . ?
N1 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
N2 C39 C40 109.5(7) . . ?
N2 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
N2 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
N1 C40 C39 109.8(7) . . ?
N1 C40 H40A 109.7 . . ?
C39 C40 H40A 109.7 . . ?
N1 C40 H40B 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
O6 C41 O5 118.6(7) . . ?
O6 C41 C42 119.0(9) . . ?
O5 C41 C42 122.3(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 C2 -172.3(5) . . . . ?
Cd1 O1 C1 C6 8.1(8) . . . . ?
O1 C1 C2 C3 -178.2(7) . . . . ?
C6 C1 C2 C3 1.4(10) . . . . ?
O1 C1 C2 C7 3.1(11) . . . . ?
C6 C1 C2 C7 -177.3(7) . . . . ?
C15 N3 C3 C2 -173.1(7) . . . . ?
C15 N3 C3 C4 11.6(12) . . . . ?
C1 C2 C3 N3 -177.0(7) . . . . ?
C7 C2 C3 N3 1.7(11) . . . . ?
C1 C2 C3 C4 -1.8(10) . . . . ?
C7 C2 C3 C4 176.8(7) . . . . ?
N3 C3 C4 C5 176.2(7) . . . . ?
C2 C3 C4 C5 0.9(12) . . . . ?
C3 C4 C5 C6 0.5(11) . . . . ?
C3 C4 C5 C11 -177.2(7) . . . . ?
Cd1 O2 C6 C5 173.9(5) . . . . ?
Cd1 O2 C6 C1 -4.5(8) . . . . ?
C4 C5 C6 O2 -179.3(7) . . . . ?
C11 C5 C6 O2 -1.4(11) . . . . ?
C4 C5 C6 C1 -1.0(10) . . . . ?
C11 C5 C6 C1 176.9(7) . . . . ?
O1 C1 C6 O2 -2.0(10) . . . . ?
C2 C1 C6 O2 178.4(7) . . . . ?
O1 C1 C6 C5 179.6(6) . . . . ?
C2 C1 C6 C5 0.0(11) . . . . ?
C1 C2 C7 C8B 4.4(15) . . . . ?
C3 C2 C7 C8B -174.2(12) . . . . ?
C1 C2 C7 C10A -178.4(13) . . . . ?
C3 C2 C7 C10A 3.0(15) . . . . ?
C1 C2 C7 C8A 54.9(12) . . . . ?
C3 C2 C7 C8A -123.6(11) . . . . ?
C1 C2 C7 C9B -126.3(11) . . . . ?
C3 C2 C7 C9B 55.1(12) . . . . ?
C1 C2 C7 C9A -54.4(12) . . . . ?
C3 C2 C7 C9A 127.0(10) . . . . ?
C1 C2 C7 C10B 126.7(11) . . . . ?
C3 C2 C7 C10B -51.9(13) . . . . ?
C4 C5 C11 C12 -3.7(11) . . . . ?
C6 C5 C11 C12 178.6(7) . . . . ?
C4 C5 C11 C13 115.9(8) . . . . ?
C6 C5 C11 C13 -61.8(9) . . . . ?
C4 C5 C11 C14 -122.7(8) . . . . ?
C6 C5 C11 C14 59.6(9) . . . . ?
C3 N3 C15 C20 -129.0(9) . . . . ?
C3 N3 C15 C16 53.6(13) . . . . ?
C20 C15 C16 C17 -0.5(14) . . . . ?
N3 C15 C16 C17 177.0(8) . . . . ?
C15 C16 C17 C18 -2.0(14) . . . . ?
C16 C17 C18 C19 3.0(13) . . . . ?
C16 C17 C18 N4 176.5(8) . . . . ?
C21 N4 C18 C17 133.3(9) . . . . ?
C21 N4 C18 C19 -53.8(13) . . . . ?
C17 C18 C19 C20 -1.6(13) . . . . ?
N4 C18 C19 C20 -174.5(8) . . . . ?
C18 C19 C20 C15 -0.8(14) . . . . ?
C16 C15 C20 C19 1.9(14) . . . . ?
N3 C15 C20 C19 -175.7(8) . . . . ?
C18 N4 C21 C22 179.0(7) . . . . ?
C18 N4 C21 C26 -3.3(12) . . . . ?
N4 C21 C22 C23 -175.1(7) . . . . ?
C26 C21 C22 C23 7.2(11) . . . . ?
N4 C21 C22 C27 3.9(11) . . . . ?
C26 C21 C22 C27 -173.8(7) . . . . ?
C21 C22 C23 O3 176.7(7) . . . . ?
C27 C22 C23 O3 -2.3(13) . . . . ?
C21 C22 C23 C24 -1.6(11) . . . . ?
C27 C22 C23 C24 179.5(7) . . . . ?
O3 C23 C24 O4 -0.5(11) . . . . ?
C22 C23 C24 O4 177.9(8) . . . . ?
O3 C23 C24 C25 177.9(7) . . . . ?
C22 C23 C24 C25 -3.7(12) . . . . ?
O4 C24 C25 C26 -178.6(8) . . . . ?
C23 C24 C25 C26 3.1(11) . . . . ?
O4 C24 C25 C31 3.1(12) . . . . ?
C23 C24 C25 C31 -175.2(7) . . . . ?
C24 C25 C26 C21 2.7(11) . . . . ?
C31 C25 C26 C21 -179.1(7) . . . . ?
N4 C21 C26 C25 174.0(7) . . . . ?
C22 C21 C26 C25 -8.3(12) . . . . ?
C23 C22 C27 C29 -4.8(12) . . . . ?
C21 C22 C27 C29 176.3(8) . . . . ?
C23 C22 C27 C28 -123.9(8) . . . . ?
C21 C22 C27 C28 57.2(9) . . . . ?
C23 C22 C27 C30 116.3(8) . . . . ?
C21 C22 C27 C30 -62.6(9) . . . . ?
C26 C25 C31 C33 0.5(11) . . . . ?
C24 C25 C31 C33 178.6(7) . . . . ?
C26 C25 C31 C32 121.4(8) . . . . ?
C24 C25 C31 C32 -60.5(9) . . . . ?
C26 C25 C31 C34 -118.3(8) . . . . ?
C24 C25 C31 C34 59.8(9) . . . . ?
C38 N1 C35 C36 -59.1(9) . . . . ?
C40 N1 C35 C36 59.3(9) . . . . ?
Cd1 N1 C35 C36 178.0(6) . . . . ?
C37 N2 C36 C35 57.8(10) . . . . ?
C39 N2 C36 C35 -63.1(9) . . . . ?
N1 C35 C36 N2 2.6(11) . . . . ?
C36 N2 C37 C38 -61.8(10) . . . . ?
C39 N2 C37 C38 56.3(11) . . . . ?
C35 N1 C38 C37 56.5(10) . . . . ?
C40 N1 C38 C37 -60.8(10) . . . . ?
Cd1 N1 C38 C37 179.1(7) . . . . ?
N2 C37 C38 N1 4.4(13) . . . . ?
C37 N2 C39 C40 -59.5(11) . . . . ?
C36 N2 C39 C40 60.1(10) . . . . ?
C38 N1 C40 C39 56.6(10) . . . . ?
C35 N1 C40 C39 -62.4(10) . . . . ?
Cd1 N1 C40 C39 177.8(7) . . . . ?
N2 C39 C40 N1 1.9(12) . . . . ?
Cd1 O6 C41 O5 4.1(8) 4_565 . . . ?
Cd1 O6 C41 C42 -178.4(6) 4_565 . . . ?
Cd1 O5 C41 O6 166.2(5) . . . . ?
Cd1 O5 C41 O6 -3.6(7) 4_565 . . . ?
Cd1 O5 C41 C42 -11.2(10) . . . . ?
Cd1 O5 C41 C42 179.0(7) 4_565 . . . ?

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
O3 H3 N2 0.77(8) 1.96(8) 2.686(9) 155(9) 2_656

_refine_diff_density_max         1.361
_refine_diff_density_min         -1.772
_refine_diff_density_rms         0.117

