# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_s2532_100
_database_code_depnum_ccdc_archive 'CCDC 2167454'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2022-04-16 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;

_audit_creation_date             2022-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H13 Cd N O5'
_chemical_formula_sum            'C10 H13 Cd N O5'
_chemical_formula_weight         339.61
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'

_cell_length_a                   9.3792(4)
_cell_length_b                   9.3792(4)
_cell_length_c                   22.4879(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1713.21(16)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    8256
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1322 before and 0.0844 after correction.
The Ratio of minimum to maximum transmission is 0.6865.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            15958
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.994
_diffrn_reflns_theta_min         2.507
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'FR591 rotating anode'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                3324
_reflns_number_total             3644
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Flack x determined using 1399 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0092P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0463
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic thermal
parameters unless otherwise stated. 
Hydrogen atoms were located in the Fourier difference
map and added geometrically using a riding model. A second 
location for each bicyclopentane bridging carbon atom was 
located in the Fourier difference map and modelled accordingly
as a second position and freely refined. The occupancies of the
two components were refined competitively, and converged to a 
ratio of 0.77:0.23. The bond distances of the disordered atoms
were restrained to be approximately equal. The thermal
parameters of each pair of disordered atoms were constrained
to be equivalent due to their close proximity and tendency to otherwise
produce unphysical thermal parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5B-C2 \\sim C5A-C2 \\sim C6-C5A \\sim C6-C5B \\sim C3B-C2 \\sim C3A-C2 \\sim
C6-C3B \\sim C6-C3A \\sim C6-
 C4B \\sim C6-C4A \\sim C4B-C2 \\sim C4A-C2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C4B) = Uanis(C4A)
Uanis(C5A) = Uanis(C5B)
Uanis(C3B) = Uanis(C3A)
4. Others
 Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C4B)=Sof(H4BA)=
 Sof(H4BB)=1-FVAR(1)
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C5A(H5AA,H5AB), C4A(H4AA,H4AB), C3B(H3BA,H3BB), C5B(H5BA,
 H5BB), C4B(H4BA,H4BB)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8)
5.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.99979(3) 0.83856(3) 0.42159(2) 0.00877(6) Uani 1 1 d . . . . .
O1 O 0.8029(4) 0.6686(4) 0.48061(9) 0.0181(6) Uani 1 1 d . . . . .
O4 O 0.3186(4) 0.3921(4) 0.70164(9) 0.0157(6) Uani 1 1 d . . . . .
O3 O 0.3348(3) 0.1845(3) 0.66315(8) 0.0132(6) Uani 1 1 d . . . . .
O5 O 1.2098(3) 1.0954(4) 0.41107(9) 0.0146(6) Uani 1 1 d . . . . .
N1 N 1.3769(5) 1.3185(4) 0.35617(11) 0.0152(7) Uani 1 1 d . . . . .
O2 O 0.8993(4) 0.8700(4) 0.54862(10) 0.0162(6) Uani 1 1 d . . . . .
C1 C 0.8043(5) 0.7253(5) 0.53183(13) 0.0128(7) Uani 1 1 d . . . . .
C7 C 0.3797(5) 0.3346(5) 0.66517(11) 0.0112(7) Uani 1 1 d . . . . .
C9 C 1.4945(6) 1.4019(6) 0.40398(15) 0.0236(10) Uani 1 1 d . . . . .
H9A H 1.488494 1.498755 0.416659 0.035 Uiso 1 1 calc R U . . .
H9B H 1.605942 1.436602 0.389770 0.035 Uiso 1 1 calc R U . . .
H9C H 1.468214 1.326543 0.437669 0.035 Uiso 1 1 calc R U . . .
C8 C 1.2463(5) 1.1746(5) 0.36358(13) 0.0137(8) Uani 1 1 d . . . . .
H8 H 1.174261 1.126878 0.330675 0.016 Uiso 1 1 calc R U . . .
C2 C 0.6755(5) 0.6059(5) 0.57372(11) 0.0122(8) Uani 1 1 d D . . . .
C3A C 0.6465(10) 0.4323(9) 0.5915(3) 0.0244(15) Uani 0.768(14) 1 d D . P A 1
H3AA H 0.605600 0.348079 0.559709 0.029 Uiso 0.768(14) 1 calc R U P A 1
H3AB H 0.732538 0.430823 0.616600 0.029 Uiso 0.768(14) 1 calc R U P A 1
C10 C 1.4141(7) 1.4056(7) 0.29923(16) 0.0313(12) Uani 1 1 d . . . . .
H10A H 1.415909 1.510193 0.304466 0.047 Uiso 1 1 calc R U . . .
H10B H 1.329406 1.337714 0.270069 0.047 Uiso 1 1 calc R U . . .
H10C H 1.521852 1.427052 0.285044 0.047 Uiso 1 1 calc R U . . .
C6 C 0.5136(5) 0.4557(5) 0.62493(12) 0.0121(7) Uani 1 1 d D . . . .
C5A C 0.6510(9) 0.6294(8) 0.6409(2) 0.0236(17) Uani 0.768(14) 1 d D . P A 1
H5AA H 0.736791 0.636212 0.668334 0.028 Uiso 0.768(14) 1 calc R U P A 1
H5AB H 0.615871 0.710453 0.650113 0.028 Uiso 0.768(14) 1 calc R U P A 1
C4A C 0.4889(8) 0.5258(12) 0.5664(3) 0.033(3) Uani 0.768(14) 1 d D . P A 1
H4AA H 0.439832 0.446642 0.533127 0.040 Uiso 0.768(14) 1 calc R U P A 1
H4AB H 0.443015 0.600212 0.570159 0.040 Uiso 0.768(14) 1 calc R U P A 1
C3B C 0.676(3) 0.466(3) 0.6096(10) 0.0244(15) Uani 0.232(14) 1 d D . P A 2
H3BA H 0.668602 0.372917 0.586045 0.029 Uiso 0.232(14) 1 calc R U P A 2
H3BB H 0.757681 0.500313 0.642263 0.029 Uiso 0.232(14) 1 calc R U P A 2
C5B C 0.595(3) 0.645(2) 0.6262(8) 0.0236(17) Uani 0.232(14) 1 d D . P A 2
H5BA H 0.523759 0.690971 0.615702 0.028 Uiso 0.232(14) 1 calc R U P A 2
H5BB H 0.667902 0.701256 0.660639 0.028 Uiso 0.232(14) 1 calc R U P A 2
C4B C 0.497(3) 0.473(4) 0.5575(8) 0.033(3) Uani 0.232(14) 1 d D . P A 2
H4BA H 0.422483 0.514976 0.545503 0.040 Uiso 0.232(14) 1 calc R U P A 2
H4BB H 0.484522 0.381242 0.532372 0.040 Uiso 0.232(14) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.184(3) . ?
Cd1 O4 2.259(3) 5_664 ?
Cd1 O3 2.381(3) 6_664 ?
Cd1 O3 2.568(2) 5_664 ?
Cd1 O5 2.234(3) . ?
Cd1 O2 2.307(3) 6_564 ?
Cd1 C7 2.753(3) 5_664 ?
O1 C1 1.266(4) . ?
O4 C7 1.265(4) . ?
O3 C7 1.252(5) . ?
O5 C8 1.247(4) . ?
N1 C9 1.457(5) . ?
N1 C8 1.302(5) . ?
N1 C10 1.464(5) . ?
O2 C1 1.253(5) . ?
C1 C2 1.499(5) . ?
C7 C6 1.503(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8 0.9500 . ?
C2 C3A 1.563(7) . ?
C2 C5A 1.561(5) . ?
C2 C4A 1.530(8) . ?
C2 C3B 1.546(18) . ?
C2 C5B 1.540(15) . ?
C2 C4B 1.55(2) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C6 1.562(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 C5A 1.531(7) . ?
C6 C4A 1.540(7) . ?
C6 C3B 1.520(18) . ?
C6 C5B 1.545(16) . ?
C6 C4B 1.543(18) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?

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 105.60(11) . 5_664 ?
O1 Cd1 O3 91.76(9) . 5_664 ?
O1 Cd1 O3 86.17(9) . 6_664 ?
O1 Cd1 O5 144.99(9) . . ?
O1 Cd1 O2 98.42(11) . 6_564 ?
O1 Cd1 C7 98.26(11) . 5_664 ?
O4 Cd1 O3 53.88(9) 5_664 5_664 ?
O4 Cd1 O3 87.17(9) 5_664 6_664 ?
O4 Cd1 O2 124.15(9) 5_664 6_564 ?
O4 Cd1 C7 27.01(11) 5_664 5_664 ?
O3 Cd1 O3 138.84(9) 6_664 5_664 ?
O3 Cd1 C7 26.94(10) 5_664 5_664 ?
O3 Cd1 C7 112.87(10) 6_664 5_664 ?
O5 Cd1 O4 104.76(11) . 5_664 ?
O5 Cd1 O3 78.32(9) . 6_664 ?
O5 Cd1 O3 120.40(8) . 5_664 ?
O5 Cd1 O2 78.31(10) . 6_564 ?
O5 Cd1 C7 116.65(10) . 5_664 ?
O2 Cd1 O3 76.13(9) 6_564 5_664 ?
O2 Cd1 O3 144.85(10) 6_564 6_664 ?
O2 Cd1 C7 100.99(10) 6_564 5_664 ?
C1 O1 Cd1 114.8(3) . . ?
C7 O4 Cd1 98.8(2) . 3_655 ?
Cd1 O3 Cd1 109.47(11) 2_545 3_655 ?
C7 O3 Cd1 84.79(19) . 3_655 ?
C7 O3 Cd1 124.6(2) . 2_545 ?
C8 O5 Cd1 124.4(2) . . ?
C9 N1 C10 116.1(4) . . ?
C8 N1 C9 121.9(3) . . ?
C8 N1 C10 121.9(4) . . ?
C1 O2 Cd1 132.9(3) . 2_655 ?
O1 C1 C2 115.0(3) . . ?
O2 C1 O1 125.5(3) . . ?
O2 C1 C2 119.4(3) . . ?
O4 C7 Cd1 54.20(19) . 3_655 ?
O4 C7 C6 117.0(4) . . ?
O3 C7 Cd1 68.27(18) . 3_655 ?
O3 C7 O4 122.2(3) . . ?
O3 C7 C6 120.8(3) . . ?
C6 C7 Cd1 168.9(2) . 3_655 ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C8 N1 124.3(3) . . ?
O5 C8 H8 117.9 . . ?
N1 C8 H8 117.9 . . ?
C1 C2 C3A 126.5(4) . . ?
C1 C2 C5A 128.6(4) . . ?
C1 C2 C4A 126.6(3) . . ?
C1 C2 C3B 128.2(8) . . ?
C1 C2 C5B 127.6(7) . . ?
C1 C2 C4B 126.5(7) . . ?
C5A C2 C3A 86.4(4) . . ?
C4A C2 C3A 87.5(4) . . ?
C4A C2 C5A 87.8(4) . . ?
C3B C2 C4B 84.5(14) . . ?
C5B C2 C3B 90.8(11) . . ?
C5B C2 C4B 84.9(13) . . ?
C2 C3A H3AA 116.2 . . ?
C2 C3A H3AB 116.2 . . ?
H3AA C3A H3AB 113.2 . . ?
C6 C3A C2 73.3(3) . . ?
C6 C3A H3AA 116.2 . . ?
C6 C3A H3AB 116.2 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C6 C3A 127.4(4) . . ?
C7 C6 C5A 127.1(3) . . ?
C7 C6 C4A 126.2(4) . . ?
C7 C6 C3B 128.0(7) . . ?
C7 C6 C5B 127.3(6) . . ?
C7 C6 C4B 125.5(8) . . ?
C5A C6 C3A 87.5(4) . . ?
C5A C6 C4A 88.5(4) . . ?
C4A C6 C3A 87.1(4) . . ?
C3B C6 C5B 91.6(12) . . ?
C3B C6 C4B 85.7(13) . . ?
C4B C6 C5B 85.0(13) . . ?
C2 C5A H5AA 116.1 . . ?
C2 C5A H5AB 116.1 . . ?
C6 C5A C2 74.2(3) . . ?
C6 C5A H5AA 116.1 . . ?
C6 C5A H5AB 116.1 . . ?
H5AA C5A H5AB 113.1 . . ?
C2 C4A C6 74.8(3) . . ?
C2 C4A H4AA 116.0 . . ?
C2 C4A H4AB 116.0 . . ?
C6 C4A H4AA 116.0 . . ?
C6 C4A H4AB 116.0 . . ?
H4AA C4A H4AB 113.0 . . ?
C2 C3B H3BA 116.0 . . ?
C2 C3B H3BB 116.0 . . ?
C6 C3B C2 74.9(8) . . ?
C6 C3B H3BA 116.0 . . ?
C6 C3B H3BB 116.0 . . ?
H3BA C3B H3BB 113.0 . . ?
C2 C5B C6 74.4(7) . . ?
C2 C5B H5BA 116.1 . . ?
C2 C5B H5BB 116.1 . . ?
C6 C5B H5BA 116.1 . . ?
C6 C5B H5BB 116.1 . . ?
H5BA C5B H5BB 113.1 . . ?
C2 C4B H4BA 116.1 . . ?
C2 C4B H4BB 116.1 . . ?
C6 C4B C2 74.1(8) . . ?
C6 C4B H4BA 116.1 . . ?
C6 C4B H4BB 116.1 . . ?
H4BA C4B H4BB 113.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 5.5(5) . . . . ?
Cd1 O1 C1 C2 -176.6(2) . . . . ?
Cd1 O4 C7 O3 6.3(4) 3_655 . . . ?
Cd1 O4 C7 C6 -172.0(2) 3_655 . . . ?
Cd1 O3 C7 Cd1 110.1(2) 2_545 . . 3_655 ?
Cd1 O3 C7 O4 104.6(3) 2_545 . . . ?
Cd1 O3 C7 O4 -5.5(3) 3_655 . . . ?
Cd1 O3 C7 C6 172.8(3) 3_655 . . . ?
Cd1 O3 C7 C6 -77.1(4) 2_545 . . . ?
Cd1 O5 C8 N1 -173.8(3) . . . . ?
Cd1 O2 C1 O1 -86.3(4) 2_655 . . . ?
Cd1 O2 C1 C2 95.8(4) 2_655 . . . ?
Cd1 C7 C6 C3A 123.1(14) 3_655 . . . ?
Cd1 C7 C6 C5A 2.6(17) 3_655 . . . ?
Cd1 C7 C6 C4A -118.2(14) 3_655 . . . ?
Cd1 C7 C6 C3B 99(2) 3_655 . . . ?
Cd1 C7 C6 C5B -30(2) 3_655 . . . ?
Cd1 C7 C6 C4B -144(2) 3_655 . . . ?
O1 C1 C2 C3A 55.2(6) . . . . ?
O1 C1 C2 C5A 174.6(5) . . . . ?
O1 C1 C2 C4A -63.5(7) . . . . ?
O1 C1 C2 C3B 78.6(14) . . . . ?
O1 C1 C2 C5B -152.4(14) . . . . ?
O1 C1 C2 C4B -37.0(19) . . . . ?
O4 C7 C6 C3A 158.7(5) . . . . ?
O4 C7 C6 C5A 38.1(7) . . . . ?
O4 C7 C6 C4A -82.6(6) . . . . ?
O4 C7 C6 C3B 134.9(14) . . . . ?
O4 C7 C6 C5B 5.2(15) . . . . ?
O4 C7 C6 C4B -108.9(19) . . . . ?
O3 C7 C6 C3A -19.7(6) . . . . ?
O3 C7 C6 C5A -140.2(5) . . . . ?
O3 C7 C6 C4A 99.0(6) . . . . ?
O3 C7 C6 C3B -43.4(14) . . . . ?
O3 C7 C6 C5B -173.1(14) . . . . ?
O3 C7 C6 C4B 72.7(19) . . . . ?
O2 C1 C2 C3A -126.7(5) . . . . ?
O2 C1 C2 C5A -7.3(7) . . . . ?
O2 C1 C2 C4A 114.6(6) . . . . ?
O2 C1 C2 C3B -103.3(14) . . . . ?
O2 C1 C2 C5B 25.7(15) . . . . ?
O2 C1 C2 C4B 141.1(19) . . . . ?
C1 C2 C3A C6 -179.0(3) . . . . ?
C1 C2 C5A C6 179.7(4) . . . . ?
C1 C2 C4A C6 179.4(4) . . . . ?
C1 C2 C3B C6 -179.0(4) . . . . ?
C1 C2 C5B C6 179.2(4) . . . . ?
C1 C2 C4B C6 179.8(4) . . . . ?
C7 C6 C5A C2 -178.4(4) . . . . ?
C7 C6 C4A C2 180.0(4) . . . . ?
C7 C6 C3B C2 178.9(3) . . . . ?
C7 C6 C5B C2 -178.1(4) . . . . ?
C7 C6 C4B C2 179.2(4) . . . . ?
C9 N1 C8 O5 -0.2(7) . . . . ?
C2 C3A C6 C7 178.4(3) . . . . ?
C2 C3A C6 C5A -45.0(3) . . . . ?
C2 C3A C6 C4A 43.6(4) . . . . ?
C3A C2 C5A C6 -44.9(4) . . . . ?
C3A C2 C4A C6 44.3(3) . . . . ?
C3A C6 C5A C2 44.8(4) . . . . ?
C3A C6 C4A C2 -44.3(4) . . . . ?
C10 N1 C8 O5 179.6(4) . . . . ?
C5A C2 C3A C6 44.0(3) . . . . ?
C5A C2 C4A C6 -42.3(4) . . . . ?
C5A C6 C4A C2 43.3(4) . . . . ?
C4A C2 C3A C6 -43.9(3) . . . . ?
C4A C2 C5A C6 42.7(4) . . . . ?
C4A C6 C5A C2 -42.3(4) . . . . ?
C3B C2 C5B C6 -38.4(11) . . . . ?
C3B C2 C4B C6 45.1(12) . . . . ?
C3B C6 C5B C2 39.2(11) . . . . ?
C3B C6 C4B C2 -46.0(13) . . . . ?
C5B C2 C3B C6 39.0(11) . . . . ?
C5B C2 C4B C6 -46.2(12) . . . . ?
C5B C6 C3B C2 -38.9(10) . . . . ?
C5B C6 C4B C2 46.0(12) . . . . ?
C4B C2 C3B C6 -45.8(13) . . . . ?
C4B C2 C5B C6 46.0(12) . . . . ?
C4B C6 C3B C2 46.0(13) . . . . ?
C4B C6 C5B C2 -46.3(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s2532_2
_database_code_depnum_ccdc_archive 'CCDC 2167455'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2022-04-16 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;

_audit_creation_date             2022-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H13 Cd N O5'
_chemical_formula_sum            'C10 H13 Cd N O5'
_chemical_formula_weight         339.61
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'

_cell_length_a                   9.3938(3)
_cell_length_b                   9.3938(3)
_cell_length_c                   22.5064(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1719.96(13)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    8860
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      33.13
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.913
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1355 before and 0.0788 after correction.
The Ratio of minimum to maximum transmission is 0.7214.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14182
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.144
_diffrn_reflns_theta_min         2.504
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'FR591 rotating anode'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                4014
_reflns_number_total             4334
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Flack x determined using 1652 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         4334
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.1434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0474
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic thermal
parameters unless otherwise stated. 
Hydrogen atoms were located in the Fourier difference
map and added geometrically using a riding model. A second 
location for each bicyclopentane bridging carbon atom was 
located in the Fourier difference map and modelled accordingly
as a second position and freely refined. The occupancies of the
two components were refined competitively, and converged to a 
ratio of 0.76:0.24. The bond distances of the disordered atoms
were restrained to be approximately equal. The thermal
parameters of each pair of disordered atoms were constrained
to be equivalent due to their close proximity and tendency to otherwise
produce unphysical thermal parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4B-C2 \\sim C4A-C2 \\sim C6-C4B \\sim C6-C4A \\sim C6-C5A \\sim C6-C5B \\sim
C6-C3A \\sim C6-C3B \\sim C3B-
 C2 \\sim C3A-C2 \\sim C5B-C2 \\sim C5A-C2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C5A) = Uanis(C5B)
Uanis(C3B) = Uanis(C3A)
Uanis(C4A) = Uanis(C4B)
4. Others
 Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(C3B)=Sof(H3BA)=
 Sof(H3BB)=1-FVAR(1)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C3A)=Sof(H3AA)=
 Sof(H3AB)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C4A(H4AA,H4AB), C3A(H3AA,H3AB), C5B(H5BA,H5BB), C4B(H4BA,
 H4BB), C3B(H3BA,H3BB)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8)
5.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.00020(2) 0.16143(2) 0.57779(2) 0.00835(5) Uani 1 1 d . . . . .
O4 O 0.6817(3) 0.6081(3) 0.29783(8) 0.0155(5) Uani 1 1 d . . . . .
O1 O 0.1966(3) 0.3312(3) 0.51881(8) 0.0187(5) Uani 1 1 d . . . . .
O3 O 0.6654(3) 0.8163(3) 0.33626(7) 0.0127(4) Uani 1 1 d . . . . .
O5 O -0.2101(3) -0.0955(3) 0.58833(8) 0.0146(4) Uani 1 1 d . . . . .
O2 O 0.1005(3) 0.1295(3) 0.45078(10) 0.0161(4) Uani 1 1 d . . . . .
N1 N -0.3769(4) -0.3184(4) 0.64327(11) 0.0159(5) Uani 1 1 d . . . . .
C7 C 0.6212(4) 0.6654(4) 0.33406(10) 0.0111(5) Uani 1 1 d . . . . .
C9 C -0.4936(5) -0.4013(5) 0.59517(15) 0.0238(8) Uani 1 1 d . . . . .
H9A H -0.461911 -0.328596 0.560513 0.036 Uiso 1 1 calc R U . . .
H9B H -0.604042 -0.428678 0.608156 0.036 Uiso 1 1 calc R U . . .
H9C H -0.493410 -0.502355 0.584531 0.036 Uiso 1 1 calc R U . . .
C8 C -0.2451(4) -0.1735(4) 0.63593(12) 0.0131(6) Uani 1 1 d . . . . .
H8 H -0.172713 -0.125725 0.668694 0.016 Uiso 1 1 calc R U . . .
C2 C 0.3244(4) 0.3938(4) 0.42551(10) 0.0115(5) Uani 1 1 d D . . . .
C1 C 0.1961(4) 0.2750(4) 0.46763(11) 0.0119(5) Uani 1 1 d . . . . .
C6 C 0.4873(4) 0.5453(4) 0.37465(10) 0.0117(5) Uani 1 1 d D . . . .
C10 C -0.4142(6) -0.4049(6) 0.70030(16) 0.0306(9) Uani 1 1 d . . . . .
H10A H -0.520896 -0.424413 0.714762 0.046 Uiso 1 1 calc R U . . .
H10B H -0.328597 -0.337836 0.729203 0.046 Uiso 1 1 calc R U . . .
H10C H -0.418083 -0.510376 0.695077 0.046 Uiso 1 1 calc R U . . .
C5A C 0.3534(8) 0.5679(7) 0.4079(3) 0.0241(12) Uani 0.761(12) 1 d D . P A 1
H5AA H 0.267862 0.569533 0.382766 0.029 Uiso 0.761(12) 1 calc R U P A 1
H5AB H 0.393549 0.651359 0.439929 0.029 Uiso 0.761(12) 1 calc R U P A 1
C4A C 0.5120(7) 0.4745(11) 0.4330(3) 0.034(2) Uani 0.761(12) 1 d D . P A 1
H4AA H 0.558134 0.400537 0.428998 0.041 Uiso 0.761(12) 1 calc R U P A 1
H4AB H 0.560698 0.553026 0.466391 0.041 Uiso 0.761(12) 1 calc R U P A 1
C3A C 0.3493(8) 0.3701(7) 0.3585(2) 0.0243(14) Uani 0.761(12) 1 d D . P A 1
H3AA H 0.384793 0.289361 0.349479 0.029 Uiso 0.761(12) 1 calc R U P A 1
H3AB H 0.263714 0.362876 0.331004 0.029 Uiso 0.761(12) 1 calc R U P A 1
C5B C 0.325(2) 0.532(3) 0.3899(9) 0.0241(12) Uani 0.239(12) 1 d D . P A 2
H5BA H 0.244041 0.497550 0.357152 0.029 Uiso 0.239(12) 1 calc R U P A 2
H5BB H 0.331091 0.624123 0.413533 0.029 Uiso 0.239(12) 1 calc R U P A 2
C4B C 0.501(2) 0.526(3) 0.4428(7) 0.034(2) Uani 0.239(12) 1 d D . P A 2
H4BA H 0.574819 0.485236 0.455371 0.041 Uiso 0.239(12) 1 calc R U P A 2
H4BB H 0.510550 0.617180 0.467885 0.041 Uiso 0.239(12) 1 calc R U P A 2
C3B C 0.400(3) 0.3544(18) 0.3729(7) 0.0243(14) Uani 0.239(12) 1 d D . P A 2
H3BA H 0.326753 0.300572 0.338630 0.029 Uiso 0.239(12) 1 calc R U P A 2
H3BB H 0.469942 0.305896 0.382641 0.029 Uiso 0.239(12) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.262(2) 3_565 ?
Cd1 O1 2.184(2) . ?
Cd1 O3 2.572(2) 3_565 ?
Cd1 O3 2.379(2) 5_455 ?
Cd1 O5 2.239(2) . ?
Cd1 O2 2.309(3) 5 ?
Cd1 C7 2.750(3) 3_565 ?
O4 C7 1.259(4) . ?
O1 C1 1.266(4) . ?
O3 C7 1.263(4) . ?
O5 C8 1.246(3) . ?
O2 C1 1.261(4) . ?
N1 C9 1.458(4) . ?
N1 C8 1.315(4) . ?
N1 C10 1.465(4) . ?
C7 C6 1.507(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8 0.9500 . ?
C2 C1 1.501(4) . ?
C2 C5A 1.568(6) . ?
C2 C4A 1.540(7) . ?
C2 C3A 1.559(5) . ?
C2 C5B 1.526(16) . ?
C2 C4B 1.542(18) . ?
C2 C3B 1.520(14) . ?
C6 C5A 1.566(6) . ?
C6 C4A 1.541(6) . ?
C6 C3A 1.545(6) . ?
C6 C5B 1.508(16) . ?
C6 C4B 1.557(16) . ?
C6 C3B 1.556(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?

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
O4 Cd1 O3 87.15(8) 3_565 5_455 ?
O4 Cd1 O3 54.03(8) 3_565 3_565 ?
O4 Cd1 O2 124.13(8) 3_565 5 ?
O4 Cd1 C7 26.91(9) 3_565 3_565 ?
O1 Cd1 O4 105.63(10) . 3_565 ?
O1 Cd1 O3 86.02(8) . 5_455 ?
O1 Cd1 O3 91.69(8) . 3_565 ?
O1 Cd1 O5 145.03(8) . . ?
O1 Cd1 O2 98.53(9) . 5 ?
O1 Cd1 C7 98.34(9) . 3_565 ?
O3 Cd1 O3 138.91(8) 5_455 3_565 ?
O3 Cd1 C7 112.74(8) 5_455 3_565 ?
O3 Cd1 C7 27.19(8) 3_565 3_565 ?
O5 Cd1 O4 104.67(9) . 3_565 ?
O5 Cd1 O3 78.43(8) . 5_455 ?
O5 Cd1 O3 120.43(7) . 3_565 ?
O5 Cd1 O2 78.26(9) . 5 ?
O5 Cd1 C7 116.53(8) . 3_565 ?
O2 Cd1 O3 144.88(8) 5 5_455 ?
O2 Cd1 O3 76.04(8) 5 3_565 ?
O2 Cd1 C7 101.09(9) 5 3_565 ?
C7 O4 Cd1 98.7(2) . 2_664 ?
C1 O1 Cd1 115.0(2) . . ?
Cd1 O3 Cd1 109.51(9) 6_664 2_664 ?
C7 O3 Cd1 124.33(17) . 6_664 ?
C7 O3 Cd1 84.26(16) . 2_664 ?
C8 O5 Cd1 123.8(2) . . ?
C1 O2 Cd1 132.8(2) . 6_554 ?
C9 N1 C10 116.5(3) . . ?
C8 N1 C9 121.8(3) . . ?
C8 N1 C10 121.6(3) . . ?
O4 C7 Cd1 54.40(15) . 2_664 ?
O4 C7 O3 122.7(3) . . ?
O4 C7 C6 117.3(3) . . ?
O3 C7 Cd1 68.54(15) . 2_664 ?
O3 C7 C6 120.0(3) . . ?
C6 C7 Cd1 169.31(19) . 2_664 ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C8 N1 123.5(3) . . ?
O5 C8 H8 118.2 . . ?
N1 C8 H8 118.2 . . ?
C1 C2 C5A 126.2(3) . . ?
C1 C2 C4A 126.4(3) . . ?
C1 C2 C3A 128.8(3) . . ?
C1 C2 C5B 128.6(7) . . ?
C1 C2 C4B 125.4(6) . . ?
C1 C2 C3B 127.7(6) . . ?
C4A C2 C5A 87.4(4) . . ?
C4A C2 C3A 87.7(3) . . ?
C3A C2 C5A 86.8(3) . . ?
C5B C2 C4B 84.3(12) . . ?
C3B C2 C5B 89.8(10) . . ?
C3B C2 C4B 87.0(11) . . ?
O1 C1 C2 115.5(3) . . ?
O2 C1 O1 125.3(3) . . ?
O2 C1 C2 119.2(2) . . ?
C7 C6 C5A 127.9(3) . . ?
C7 C6 C4A 126.2(3) . . ?
C7 C6 C3A 126.6(3) . . ?
C7 C6 C5B 129.1(7) . . ?
C7 C6 C4B 126.8(7) . . ?
C7 C6 C3B 127.5(6) . . ?
C4A C6 C5A 87.4(3) . . ?
C4A C6 C3A 88.2(4) . . ?
C3A C6 C5A 87.4(4) . . ?
C5B C6 C4B 84.4(11) . . ?
C5B C6 C3B 89.2(10) . . ?
C3B C6 C4B 85.2(11) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C5A H5AA 116.2 . . ?
C2 C5A H5AB 116.2 . . ?
C6 C5A C2 73.3(3) . . ?
C6 C5A H5AA 116.2 . . ?
C6 C5A H5AB 116.2 . . ?
H5AA C5A H5AB 113.2 . . ?
C2 C4A C6 74.8(3) . . ?
C2 C4A H4AA 116.0 . . ?
C2 C4A H4AB 116.0 . . ?
C6 C4A H4AA 116.0 . . ?
C6 C4A H4AB 116.0 . . ?
H4AA C4A H4AB 113.0 . . ?
C2 C3A H3AA 116.1 . . ?
C2 C3A H3AB 116.1 . . ?
C6 C3A C2 74.1(3) . . ?
C6 C3A H3AA 116.1 . . ?
C6 C3A H3AB 116.1 . . ?
H3AA C3A H3AB 113.1 . . ?
C2 C5B H5BA 115.8 . . ?
C2 C5B H5BB 115.8 . . ?
C6 C5B C2 76.2(8) . . ?
C6 C5B H5BA 115.8 . . ?
C6 C5B H5BB 115.8 . . ?
H5BA C5B H5BB 112.8 . . ?
C2 C4B C6 74.3(7) . . ?
C2 C4B H4BA 116.1 . . ?
C2 C4B H4BB 116.1 . . ?
C6 C4B H4BA 116.1 . . ?
C6 C4B H4BB 116.1 . . ?
H4BA C4B H4BB 113.1 . . ?
C2 C3B C6 74.9(7) . . ?
C2 C3B H3BA 116.0 . . ?
C2 C3B H3BB 116.0 . . ?
C6 C3B H3BA 116.0 . . ?
C6 C3B H3BB 116.0 . . ?
H3BA C3B H3BB 113.0 . . ?

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 O4 C7 O3 -6.1(3) 2_664 . . . ?
Cd1 O4 C7 C6 172.1(2) 2_664 . . . ?
Cd1 O1 C1 O2 -5.2(4) . . . . ?
Cd1 O1 C1 C2 176.6(2) . . . . ?
Cd1 O3 C7 Cd1 -109.75(18) 6_664 . . 2_664 ?
Cd1 O3 C7 O4 5.3(3) 2_664 . . . ?
Cd1 O3 C7 O4 -104.4(3) 6_664 . . . ?
Cd1 O3 C7 C6 -172.8(2) 2_664 . . . ?
Cd1 O3 C7 C6 77.4(3) 6_664 . . . ?
Cd1 O5 C8 N1 173.8(2) . . . . ?
Cd1 O2 C1 O1 86.1(4) 6_554 . . . ?
Cd1 O2 C1 C2 -95.7(3) 6_554 . . . ?
Cd1 C7 C6 C5A -121.0(12) 2_664 . . . ?
Cd1 C7 C6 C4A 119.0(12) 2_664 . . . ?
Cd1 C7 C6 C3A -0.6(15) 2_664 . . . ?
Cd1 C7 C6 C5B -96.8(17) 2_664 . . . ?
Cd1 C7 C6 C4B 146.4(18) 2_664 . . . ?
Cd1 C7 C6 C3B 30.1(18) 2_664 . . . ?
O4 C7 C6 C5A -158.2(5) . . . . ?
O4 C7 C6 C4A 81.9(6) . . . . ?
O4 C7 C6 C3A -37.7(6) . . . . ?
O4 C7 C6 C5B -134.0(12) . . . . ?
O4 C7 C6 C4B 109.2(15) . . . . ?
O4 C7 C6 C3B -7.1(13) . . . . ?
O3 C7 C6 C5A 20.1(6) . . . . ?
O3 C7 C6 C4A -99.9(6) . . . . ?
O3 C7 C6 C3A 140.5(5) . . . . ?
O3 C7 C6 C5B 44.3(13) . . . . ?
O3 C7 C6 C4B -72.6(15) . . . . ?
O3 C7 C6 C3B 171.1(12) . . . . ?
C7 C6 C5A C2 -179.2(3) . . . . ?
C7 C6 C4A C2 -179.0(3) . . . . ?
C7 C6 C3A C2 178.2(3) . . . . ?
C7 C6 C5B C2 -180.0(3) . . . . ?
C7 C6 C4B C2 -178.4(3) . . . . ?
C7 C6 C3B C2 178.5(3) . . . . ?
C9 N1 C8 O5 0.6(5) . . . . ?
C1 C2 C5A C6 178.3(3) . . . . ?
C1 C2 C4A C6 -178.6(3) . . . . ?
C1 C2 C3A C6 -179.7(4) . . . . ?
C1 C2 C5B C6 178.1(3) . . . . ?
C1 C2 C4B C6 -179.4(3) . . . . ?
C1 C2 C3B C6 -178.8(3) . . . . ?
C10 N1 C8 O5 -179.3(3) . . . . ?
C5A C2 C1 O1 -54.6(5) . . . . ?
C5A C2 C1 O2 127.1(5) . . . . ?
C5A C2 C4A C6 -44.1(3) . . . . ?
C5A C2 C3A C6 44.7(3) . . . . ?
C5A C6 C4A C2 44.2(3) . . . . ?
C5A C6 C3A C2 -44.7(3) . . . . ?
C4A C2 C1 O1 63.4(6) . . . . ?
C4A C2 C1 O2 -115.0(5) . . . . ?
C4A C2 C5A C6 43.7(3) . . . . ?
C4A C2 C3A C6 -42.8(4) . . . . ?
C4A C6 C5A C2 -43.6(4) . . . . ?
C4A C6 C3A C2 42.8(3) . . . . ?
C3A C2 C1 O1 -174.7(5) . . . . ?
C3A C2 C1 O2 7.0(6) . . . . ?
C3A C2 C5A C6 -44.2(3) . . . . ?
C3A C2 C4A C6 42.8(3) . . . . ?
C3A C6 C5A C2 44.6(3) . . . . ?
C3A C6 C4A C2 -43.2(4) . . . . ?
C5B C2 C1 O1 -78.2(12) . . . . ?
C5B C2 C1 O2 103.5(12) . . . . ?
C5B C2 C4B C6 -45.0(10) . . . . ?
C5B C2 C3B C6 39.3(10) . . . . ?
C5B C6 C4B C2 45.7(11) . . . . ?
C5B C6 C3B C2 -39.9(9) . . . . ?
C4B C2 C1 O1 36.2(15) . . . . ?
C4B C2 C1 O2 -142.2(15) . . . . ?
C4B C2 C5B C6 46.4(10) . . . . ?
C4B C2 C3B C6 -45.0(10) . . . . ?
C4B C6 C5B C2 -45.8(11) . . . . ?
C4B C6 C3B C2 44.6(10) . . . . ?
C3B C2 C1 O1 154.0(12) . . . . ?
C3B C2 C1 O2 -24.3(13) . . . . ?
C3B C2 C5B C6 -40.6(9) . . . . ?
C3B C2 C4B C6 45.1(10) . . . . ?
C3B C6 C5B C2 39.5(9) . . . . ?
C3B C6 C4B C2 -43.9(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cjk22_s2577_sn952_auto
_database_code_depnum_ccdc_archive 'CCDC 2239997'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_audit_creation_date             2022-12-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H39 Cd3 N3 O15'
_chemical_formula_sum            'C39 H39 Cd3 N3 O15'
_chemical_formula_weight         1126.93
_chemical_absolute_configuration ad
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C10 H10 N4 O3 Cd2'
_chemical_oxdiff_usercomment     10b
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.5668(3)
_cell_length_b                   23.3692(6)
_cell_length_c                   17.0992(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3822.85(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    226
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.3980
_cell_measurement_theta_min      5.9860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.928
_exptl_absorpt_correction_T_max  0.307
_exptl_absorpt_correction_T_min  0.079
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 3 -1 0.0315
-2 -11 0 0.0219
6 -3 1 0.0151
0 11 0 0.0183
0 1 0 0.0183
-3 -10 3 0.0338
3 10 -3 0.0151
0 0 -15 0.0361
0 0 15 0.0410

_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.043
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.8818 3.4802 -1.1284 -0.4748 0.8677 0.1469
-1.5264 -10.7557 -0.1720 0.0983 -0.1924 0.9764
5.9910 -2.8199 1.1418 0.4699 -0.8579 -0.2080
0.0751 11.0966 -0.1011 -0.2056 0.3879 -0.8985
-0.0004 1.0006 0.0014 -0.0183 0.0362 -0.0805
-2.6476 -9.7545 3.2227 0.2183 0.0841 0.9723
2.6669 9.8028 -2.8323 -0.1946 -0.0742 -0.9781
-0.2259 0.0081 -15.1423 -0.9223 -0.3848 0.0364
0.2109 -0.0622 15.1433 0.9225 0.3849 -0.0310

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_av_unetI/netI     0.1091
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19674
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.478
_diffrn_reflns_theta_min         2.584
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5861
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  37.00   1.00    1.00    --  -40.07  38.00-120.00   58
  2  ω   -116.00 -69.00   1.00    1.00    --  -40.07-138.00 174.00   47
  3  ω    -21.00  37.00   1.00    1.00    --  -40.07  38.00  90.00   58
  4  ω      6.00  82.00   1.00    1.00    --   40.07 -99.00  90.00   76
  5  ω     61.00 131.00   1.00    1.00    --   40.07 178.00 -30.00   70
  6  ω     30.00 178.00   1.00    4.00    --  107.62  15.00-180.00  148
  7  ω     31.00 109.00   1.00    4.00    --  107.62-112.00 -90.00   78
  8  ω     31.00  72.00   1.00    4.00    --  107.62 -45.00   0.00   41
  9  ω     31.00  93.00   1.00    4.00    --  107.62 -61.00-120.00   62
 10  ω     28.00  57.00   1.00    4.00    --  107.62 -30.00 -60.00   29
 11  ω    104.00 178.00   1.00    4.00    --  107.62 112.00  90.00   74
 12  ω     28.00  57.00   1.00    4.00    --  107.62 -30.00-120.00   29
 13  ω     31.00  72.00   1.00    4.00    --  107.62 -45.00 -90.00   41
 14  ω     23.00 106.00   1.00    4.00    --  107.62 -95.00  30.00   83
 15  ω   -116.00 -84.00   1.00    1.00    --  -40.07 -57.00  90.00   32
 16  ω   -116.00  -9.00   1.00    1.00    --  -40.07 -57.00 -60.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0583366000
_diffrn_orient_matrix_UB_12      -0.0183771000
_diffrn_orient_matrix_UB_13      0.0600268000
_diffrn_orient_matrix_UB_21      -0.1314252000
_diffrn_orient_matrix_UB_22      0.0360989000
_diffrn_orient_matrix_UB_23      0.0273936000
_diffrn_orient_matrix_UB_31      -0.0723412000
_diffrn_orient_matrix_UB_32      -0.0804904000
_diffrn_orient_matrix_UB_33      -0.0013699000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                5623
_reflns_number_total             7285
_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.

 The composite twin2 hklf5 data were not included 
 in the final refinement due to poor estimations of the
 overlapped intensities and subsequently negligible improvement
 in the final refinement indices. Including only the twin1 hklf4
 de-twinned data provided a significant improvement in 
 the overall model quality while also retaining a 
 sufficient number of reflections such that a complete dataset
 was obtained.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.835
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details 
;
 Flack x determined using 1975 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1266
_refine_special_details          
;All non-hydrogen atoms were refined with anisotropic thermal parameters unless otherwise specified, with hydrogen atoms being added in their calculated positions and refined using riding thermal parameters. Atom C1 could not be refined anisotropically
without incurring a non-positive definite displacement ellipsoid. While this could be corrected for by applying thermal similarity or rigid bond restraints (e.g., SIMU/RIGU), it was deemed inappropriate as doing so led to no significant improvement in the overall data quality and final refinement indices. Hence, the apparent cause of this feature may be an artefact caused by unresolved twinning. No indication of missed higher metric symmetry was observed, although when performing cell indexation during data processing, inclusion of only the strongest reflections did suggest a possible hexagonal cell. However, attempts to process the data within a potential hexagonal/trigonal setting yielded no suitable space groups in addition to severely inflated R-factors.,Twin
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C13(H13), C14(H14), C15(H15),
 C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
  C35(H35)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C19(H19), C37(H37)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.500000 0.500000 0.73867(6) 0.0135(3) Uani 1 2 d S T P . .
Cd2 Cd 0.38352(9) 0.32741(4) 0.70635(5) 0.0159(2) Uani 1 1 d . . . . .
Cd3 Cd 0.93789(10) 0.33490(4) 0.21024(5) 0.0155(2) Uani 1 1 d . . . . .
Cd4 Cd 1.000000 0.500000 0.18514(6) 0.0152(3) Uani 1 2 d S T P . .
O1 O 0.6113(11) 0.4478(5) 0.6442(5) 0.022(2) Uani 1 1 d . . . . .
O2 O 0.6046(10) 0.3610(4) 0.6986(5) 0.019(2) Uani 1 1 d . . . . .
O3 O 0.3339(10) 0.4277(4) 0.7343(5) 0.019(2) Uani 1 1 d . . . . .
O4 O 0.1739(11) 0.3624(4) 0.7512(7) 0.026(2) Uani 1 1 d . . . . .
O5 O 0.6093(12) 0.4609(4) 0.8448(5) 0.024(2) Uani 1 1 d . . . . .
O6 O 0.3602(13) 0.3567(5) 0.5757(6) 0.030(3) Uani 1 1 d . . . . .
O7 O 0.9513(13) 0.3052(5) 0.3354(6) 0.031(3) Uani 1 1 d . . . . .
O8 O 0.7685(13) 0.2470(5) 0.3425(6) 0.030(3) Uani 1 1 d . . . . .
O9 O 0.8200(14) 0.2829(5) 0.1242(6) 0.032(3) Uani 1 1 d . . . . .
O10 O 0.9491(12) 0.2157(4) 0.1809(5) 0.022(2) Uani 1 1 d . . . . .
O11 O 0.7419(11) 0.3838(5) 0.2347(7) 0.032(3) Uani 1 1 d . . . . .
O12 O 0.8680(11) 0.4591(4) 0.2739(5) 0.020(2) Uani 1 1 d . . . . .
O13 O 1.1761(10) 0.3273(5) 0.2169(6) 0.026(2) Uani 1 1 d . . . . .
O14 O 0.4973(13) 0.0937(4) -0.1239(5) 0.024(2) Uani 1 1 d . . . . .
O15 O 0.6748(14) 0.0343(5) -0.1061(6) 0.031(3) Uani 1 1 d . . . . .
N1 N 0.6894(15) 0.3987(6) 0.9333(7) 0.023(3) Uani 1 1 d . . . . .
N2 N 0.2498(16) 0.4086(6) 0.4831(8) 0.029(3) Uani 1 1 d . . . . .
N3 N 1.3614(13) 0.2730(6) 0.2469(7) 0.022(3) Uani 1 1 d . . . . .
C1 C 0.6288(16) 0.3942(6) 0.6434(7) 0.018(3) Uiso 1 1 d . . . . .
C2 C 0.6872(16) 0.3684(6) 0.5696(8) 0.016(3) Uani 1 1 d . . . . .
C3 C 0.6510(17) 0.3883(6) 0.4844(8) 0.020(3) Uani 1 1 d . . . . .
H3 H 0.587529 0.420850 0.471209 0.024 Uiso 1 1 calc R U . . .
C4 C 0.8073(18) 0.3837(6) 0.4589(8) 0.023(3) Uani 1 1 d . . . . .
H4 H 0.860235 0.412433 0.427167 0.027 Uiso 1 1 calc R U . . .
C5 C 0.8446(16) 0.3633(7) 0.5451(8) 0.022(3) Uani 1 1 d . . . . .
H5 H 0.925404 0.377528 0.576709 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6661(16) 0.3054(6) 0.5456(8) 0.018(3) Uani 1 1 d . . . . .
H6 H 0.614747 0.276307 0.577327 0.022 Uiso 1 1 calc R U . . .
C7 C 0.6246(16) 0.3242(7) 0.4607(8) 0.023(3) Uani 1 1 d . . . . .
H7 H 0.543305 0.309506 0.429979 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7794(16) 0.3208(7) 0.4363(8) 0.020(3) Uani 1 1 d . . . . .
C9 C 0.8208(19) 0.3007(7) 0.5213(8) 0.025(3) Uani 1 1 d . . . . .
H9 H 0.884371 0.267992 0.534007 0.030 Uiso 1 1 calc R U . . .
C10 C 0.8369(17) 0.2893(7) 0.3658(8) 0.022(3) Uani 1 1 d . . . . .
C11 C 0.2085(15) 0.4151(6) 0.7473(7) 0.016(3) Uani 1 1 d . . . . .
C12 C 0.0965(16) 0.4580(6) 0.7516(9) 0.020(3) Uani 1 1 d . . . . .
C13 C -0.0621(18) 0.4481(7) 0.7509(9) 0.024(3) Uani 1 1 d . . . . .
H13 H -0.108075 0.409658 0.750285 0.028 Uiso 1 1 calc R U . . .
C14 C 0.0819(13) 0.5061(7) 0.8164(7) 0.019(3) Uani 1 1 d . . . . .
H14 H 0.142219 0.510274 0.863833 0.022 Uiso 1 1 calc R U . . .
C15 C 0.0813(13) 0.5058(7) 0.6876(8) 0.020(3) Uani 1 1 d . . . . .
H15 H 0.141093 0.509584 0.639932 0.024 Uiso 1 1 calc R U . . .
C16 C 0.6409(16) 0.4124(7) 0.8647(9) 0.023(3) Uani 1 1 d . . . . .
H16 H 0.629330 0.382641 0.827494 0.028 Uiso 1 1 calc R U . . .
C17 C 0.723(2) 0.3397(8) 0.9543(10) 0.043(5) Uani 1 1 d . . . . .
H17A H 0.709909 0.314932 0.908550 0.065 Uiso 1 1 calc R U . . .
H17B H 0.660959 0.326978 0.996517 0.065 Uiso 1 1 calc R U . . .
H17C H 0.820261 0.337444 0.971801 0.065 Uiso 1 1 calc R U . . .
C18 C 0.718(2) 0.4420(9) 0.9935(9) 0.036(4) Uani 1 1 d . . . . .
H18A H 0.674729 0.478303 0.978536 0.053 Uiso 1 1 calc R U . . .
H18B H 0.819660 0.447315 0.998295 0.053 Uiso 1 1 calc R U . . .
H18C H 0.680248 0.429216 1.043720 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3185(18) 0.4018(8) 0.5499(9) 0.028(4) Uani 1 1 d . . . . .
H19 H 0.336384 0.435119 0.580021 0.034 Uiso 1 1 calc R U . . .
C20 C 0.204(2) 0.4655(8) 0.4568(10) 0.035(4) Uani 1 1 d . . . . .
H20A H 0.250716 0.475195 0.407664 0.053 Uiso 1 1 calc R U . . .
H20B H 0.226776 0.494013 0.496650 0.053 Uiso 1 1 calc R U . . .
H20C H 0.102178 0.465011 0.448395 0.053 Uiso 1 1 calc R U . . .
C21 C 0.221(2) 0.3607(9) 0.4328(11) 0.047(5) Uani 1 1 d . . . . .
H21A H 0.285427 0.329260 0.445505 0.070 Uiso 1 1 calc R U . . .
H21B H 0.234652 0.372056 0.378190 0.070 Uiso 1 1 calc R U . . .
H21C H 0.124752 0.347971 0.440600 0.070 Uiso 1 1 calc R U . . .
C22 C 0.7551(15) 0.4355(6) 0.2532(8) 0.016(3) Uani 1 1 d . . . . .
C23 C 0.6204(17) 0.4709(6) 0.2522(8) 0.020(3) Uani 1 1 d . . . . .
C24 C 0.5047(19) 0.4662(6) 0.3164(8) 0.024(3) Uani 1 1 d . . . . .
H24 H 0.510179 0.441638 0.364207 0.029 Uiso 1 1 calc R U . . .
C25 C 0.3887(17) 0.4627(7) 0.2531(9) 0.023(3) Uani 1 1 d . . . . .
H25 H 0.307570 0.435667 0.253220 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5046(19) 0.4668(6) 0.1880(7) 0.023(3) Uani 1 1 d . . . . .
H26 H 0.509483 0.442276 0.140192 0.028 Uiso 1 1 calc R U . . .
C27 C 0.8558(16) 0.2328(6) 0.1319(7) 0.019(3) Uani 1 1 d . . . . .
C28 C 0.7923(17) 0.1892(7) 0.0768(8) 0.021(3) Uani 1 1 d . . . . .
C29 C 0.6331(15) 0.1853(6) 0.0587(8) 0.019(3) Uani 1 1 d . . . . .
H29 H 0.558263 0.207270 0.086456 0.023 Uiso 1 1 calc R U . . .
C30 C 0.6638(19) 0.1881(7) -0.0325(8) 0.026(4) Uani 1 1 d . . . . .
H30 H 0.611939 0.212140 -0.071239 0.032 Uiso 1 1 calc R U . . .
C31 C 0.821(2) 0.1922(7) -0.0147(9) 0.028(4) Uani 1 1 d . . . . .
H31 H 0.887275 0.219438 -0.040507 0.034 Uiso 1 1 calc R U . . .
C32 C 0.8061(16) 0.1226(6) 0.0738(8) 0.018(3) Uani 1 1 d . . . . .
H32 H 0.858859 0.098262 0.111722 0.022 Uiso 1 1 calc R U . . .
C33 C 0.6447(16) 0.1189(6) 0.0560(8) 0.020(3) Uani 1 1 d . . . . .
H33 H 0.577870 0.091589 0.080989 0.024 Uiso 1 1 calc R U . . .
C34 C 0.6776(17) 0.1225(7) -0.0355(8) 0.022(3) Uani 1 1 d . . . . .
C35 C 0.8340(17) 0.1269(7) -0.0170(8) 0.019(3) Uani 1 1 d . . . . .
H35 H 0.909006 0.105539 -0.045448 0.023 Uiso 1 1 calc R U . . .
C36 C 0.6165(17) 0.0815(6) -0.0924(7) 0.019(3) Uani 1 1 d . . . . .
C37 C 1.2265(16) 0.2823(7) 0.2432(8) 0.023(3) Uani 1 1 d . . . . .
H37 H 1.164762 0.253400 0.261493 0.028 Uiso 1 1 calc R U . . .
C38 C 1.4190(17) 0.2194(7) 0.2776(10) 0.033(4) Uani 1 1 d . . . . .
H38A H 1.343391 0.196318 0.299930 0.050 Uiso 1 1 calc R U . . .
H38B H 1.487952 0.228025 0.318365 0.050 Uiso 1 1 calc R U . . .
H38C H 1.464129 0.198164 0.235202 0.050 Uiso 1 1 calc R U . . .
C39 C 1.4641(16) 0.3135(7) 0.2188(10) 0.034(4) Uani 1 1 d . . . . .
H39A H 1.416964 0.344413 0.190528 0.051 Uiso 1 1 calc R U . . .
H39B H 1.529408 0.293968 0.183573 0.051 Uiso 1 1 calc R U . . .
H39C H 1.515664 0.329433 0.263265 0.051 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 2.287(10) 2_665 ?
Cd1 O1 2.287(10) . ?
Cd1 O3 2.320(10) 2_665 ?
Cd1 O3 2.320(10) . ?
Cd1 O5 2.286(10) . ?
Cd1 O5 2.286(10) 2_665 ?
Cd2 O2 2.260(9) . ?
Cd2 O3 2.439(10) . ?
Cd2 O4 2.298(10) . ?
Cd2 O6 2.347(11) . ?
Cd2 O8 2.221(12) 4_456 ?
Cd2 O10 2.263(9) 4_456 ?
Cd3 O7 2.253(10) . ?
Cd3 O9 2.216(11) . ?
Cd3 O11 2.235(11) . ?
Cd3 O13 2.289(10) . ?
Cd3 O14 2.298(10) 4 ?
Cd4 O12 2.193(10) . ?
Cd4 O12 2.193(10) 2_765 ?
Cd4 O14 2.428(10) 4 ?
Cd4 O14 2.428(10) 3_655 ?
Cd4 O15 2.295(11) 4 ?
Cd4 O15 2.295(11) 3_655 ?
O1 C1 1.265(18) . ?
O2 C1 1.243(16) . ?
O3 C11 1.256(17) . ?
O4 C11 1.276(17) . ?
O5 C16 1.220(19) . ?
O6 C19 1.21(2) . ?
O7 C10 1.27(2) . ?
O8 C10 1.25(2) . ?
O9 C27 1.227(19) . ?
O10 C27 1.288(18) . ?
O11 C22 1.254(18) . ?
O12 C22 1.263(17) . ?
O13 C37 1.241(19) . ?
O14 C36 1.294(18) . ?
O15 C36 1.257(19) . ?
N1 C16 1.302(19) . ?
N1 C17 1.46(2) . ?
N1 C18 1.47(2) . ?
N2 C19 1.33(2) . ?
N2 C20 1.47(2) . ?
N2 C21 1.44(2) . ?
N3 C37 1.310(19) . ?
N3 C38 1.47(2) . ?
N3 C39 1.45(2) . ?
C1 C2 1.506(18) . ?
C2 C3 1.568(18) . ?
C2 C5 1.57(2) . ?
C2 C6 1.540(19) . ?
C3 H3 1.0000 . ?
C3 C4 1.56(2) . ?
C3 C7 1.57(2) . ?
C4 H4 1.0000 . ?
C4 C5 1.591(19) . ?
C4 C8 1.54(2) . ?
C5 H5 1.0000 . ?
C5 C9 1.54(2) . ?
C6 H6 1.0000 . ?
C6 C7 1.566(19) . ?
C6 C9 1.54(2) . ?
C7 H7 1.0000 . ?
C7 C8 1.54(2) . ?
C8 C9 1.578(19) . ?
C8 C10 1.517(19) . ?
C9 H9 1.0000 . ?
C11 C12 1.470(19) . ?
C12 C13 1.54(2) . ?
C12 C14 1.585(19) . ?
C12 C15 1.570(19) . ?
C13 H13 1.0000 . ?
C13 C14 1.56(2) 2_565 ?
C13 C15 1.54(2) 2_565 ?
C14 C14 1.59(3) 2_565 ?
C14 H14 1.0000 . ?
C15 C15 1.58(2) 2_565 ?
C15 H15 1.0000 . ?
C16 H16 0.9500 . ?
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 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.53(2) . ?
C23 C24 1.56(2) . ?
C23 C25 1.56(2) 2_665 ?
C23 C26 1.56(2) . ?
C24 C24 1.58(3) 2_665 ?
C24 H24 1.0000 . ?
C24 C25 1.55(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.57(2) . ?
C26 C26 1.55(3) 2_665 ?
C26 H26 1.0000 . ?
C27 C28 1.515(19) . ?
C28 C29 1.56(2) . ?
C28 C31 1.59(2) . ?
C28 C32 1.56(2) . ?
C29 H29 1.0000 . ?
C29 C30 1.590(19) . ?
C29 C33 1.56(2) . ?
C30 H30 1.0000 . ?
C30 C31 1.54(3) . ?
C30 C34 1.54(2) . ?
C31 H31 1.0000 . ?
C31 C35 1.53(2) . ?
C32 H32 1.0000 . ?
C32 C33 1.58(2) . ?
C32 C35 1.579(19) . ?
C33 H33 1.0000 . ?
C33 C34 1.597(19) . ?
C34 C35 1.53(2) . ?
C34 C36 1.49(2) . ?
C35 H35 1.0000 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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 O1 90.1(5) . 2_665 ?
O1 Cd1 O3 84.7(4) 2_665 2_665 ?
O1 Cd1 O3 92.7(4) 2_665 . ?
O1 Cd1 O3 92.7(4) . 2_665 ?
O1 Cd1 O3 84.7(4) . . ?
O3 Cd1 O3 176.3(5) . 2_665 ?
O5 Cd1 O1 97.7(4) 2_665 2_665 ?
O5 Cd1 O1 170.8(4) 2_665 . ?
O5 Cd1 O1 97.7(4) . . ?
O5 Cd1 O1 170.8(4) . 2_665 ?
O5 Cd1 O3 92.7(4) . . ?
O5 Cd1 O3 92.7(4) 2_665 2_665 ?
O5 Cd1 O3 90.2(4) 2_665 . ?
O5 Cd1 O3 90.2(4) . 2_665 ?
O5 Cd1 O5 74.9(5) 2_665 . ?
O2 Cd2 O3 81.9(3) . . ?
O2 Cd2 O4 135.4(4) . . ?
O2 Cd2 O6 86.1(4) . . ?
O2 Cd2 O10 86.8(4) . 4_456 ?
O4 Cd2 O3 54.7(3) . . ?
O4 Cd2 O6 97.5(4) . . ?
O6 Cd2 O3 83.5(4) . . ?
O8 Cd2 O2 135.6(4) 4_456 . ?
O8 Cd2 O3 136.9(4) 4_456 . ?
O8 Cd2 O4 88.4(4) 4_456 . ?
O8 Cd2 O6 79.8(4) 4_456 . ?
O8 Cd2 O10 96.3(4) 4_456 4_456 ?
O10 Cd2 O3 108.3(3) 4_456 . ?
O10 Cd2 O4 96.7(4) 4_456 . ?
O10 Cd2 O6 165.2(4) 4_456 . ?
O7 Cd3 O13 82.7(4) . . ?
O7 Cd3 O14 145.0(4) . 4 ?
O9 Cd3 O7 119.4(4) . . ?
O9 Cd3 O11 88.7(4) . . ?
O9 Cd3 O13 119.8(4) . . ?
O9 Cd3 O14 95.6(4) . 4 ?
O11 Cd3 O7 91.6(4) . . ?
O11 Cd3 O13 150.0(4) . . ?
O11 Cd3 O14 87.5(4) . 4 ?
O13 Cd3 O14 80.9(4) . 4 ?
O12 Cd4 O12 92.5(5) 2_765 . ?
O12 Cd4 O14 84.2(4) 2_765 3_655 ?
O12 Cd4 O14 134.2(4) 2_765 4 ?
O12 Cd4 O14 84.2(4) . 4 ?
O12 Cd4 O14 134.2(4) . 3_655 ?
O12 Cd4 O15 132.4(4) . 4 ?
O12 Cd4 O15 98.0(4) . 3_655 ?
O12 Cd4 O15 132.4(4) 2_765 3_655 ?
O12 Cd4 O15 98.0(4) 2_765 4 ?
O14 Cd4 O14 128.9(4) 4 3_655 ?
O15 Cd4 O14 93.1(4) 3_655 4 ?
O15 Cd4 O14 55.9(4) 4 4 ?
O15 Cd4 O14 55.9(4) 3_655 3_655 ?
O15 Cd4 O14 93.1(4) 4 3_655 ?
O15 Cd4 O15 107.8(6) 3_655 4 ?
C1 O1 Cd1 126.7(8) . . ?
C1 O2 Cd2 115.8(9) . . ?
Cd1 O3 Cd2 125.0(4) . . ?
C11 O3 Cd1 145.1(9) . . ?
C11 O3 Cd2 89.7(8) . . ?
C11 O4 Cd2 95.7(8) . . ?
C16 O5 Cd1 134.9(9) . . ?
C19 O6 Cd2 129.3(11) . . ?
C10 O7 Cd3 115.5(9) . . ?
C10 O8 Cd2 118.6(11) . 4_556 ?
C27 O9 Cd3 108.1(9) . . ?
C27 O10 Cd2 120.0(9) . 4_556 ?
C22 O11 Cd3 117.1(10) . . ?
C22 O12 Cd4 119.3(8) . . ?
C37 O13 Cd3 118.1(10) . . ?
Cd3 O14 Cd4 112.4(4) 4_455 3_645 ?
C36 O14 Cd3 130.3(9) . 4_455 ?
C36 O14 Cd4 88.3(9) . 3_645 ?
C36 O15 Cd4 95.3(10) . 3_645 ?
C16 N1 C17 122.2(14) . . ?
C16 N1 C18 121.9(14) . . ?
C17 N1 C18 115.9(13) . . ?
C19 N2 C20 121.5(15) . . ?
C19 N2 C21 120.9(16) . . ?
C21 N2 C20 117.6(14) . . ?
C37 N3 C38 121.9(14) . . ?
C37 N3 C39 123.1(13) . . ?
C39 N3 C38 115.0(13) . . ?
O1 C1 C2 117.0(12) . . ?
O2 C1 O1 125.7(12) . . ?
O2 C1 C2 117.2(13) . . ?
C1 C2 C3 125.3(12) . . ?
C1 C2 C5 127.6(12) . . ?
C1 C2 C6 123.9(13) . . ?
C5 C2 C3 89.2(11) . . ?
C6 C2 C3 90.3(10) . . ?
C6 C2 C5 89.0(11) . . ?
C2 C3 H3 124.7 . . ?
C2 C3 C7 89.6(11) . . ?
C4 C3 C2 91.6(11) . . ?
C4 C3 H3 124.7 . . ?
C4 C3 C7 91.0(11) . . ?
C7 C3 H3 124.7 . . ?
C3 C4 H4 126.2 . . ?
C3 C4 C5 88.6(10) . . ?
C5 C4 H4 126.2 . . ?
C8 C4 C3 88.2(12) . . ?
C8 C4 H4 126.2 . . ?
C8 C4 C5 89.1(11) . . ?
C2 C5 C4 90.6(11) . . ?
C2 C5 H5 125.0 . . ?
C4 C5 H5 125.0 . . ?
C9 C5 C2 90.0(12) . . ?
C9 C5 C4 90.4(11) . . ?
C9 C5 H5 125.0 . . ?
C2 C6 H6 124.7 . . ?
C2 C6 C7 90.7(10) . . ?
C2 C6 C9 90.8(12) . . ?
C7 C6 H6 124.7 . . ?
C9 C6 H6 124.7 . . ?
C9 C6 C7 90.8(10) . . ?
C3 C7 H7 126.0 . . ?
C6 C7 C3 89.3(10) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 C3 88.0(11) . . ?
C8 C7 C6 89.6(11) . . ?
C8 C7 H7 126.0 . . ?
C4 C8 C9 90.6(11) . . ?
C7 C8 C4 92.9(12) . . ?
C7 C8 C9 90.4(11) . . ?
C10 C8 C4 126.8(13) . . ?
C10 C8 C7 126.1(13) . . ?
C10 C8 C9 119.8(13) . . ?
C5 C9 C6 90.1(11) . . ?
C5 C9 C8 89.8(11) . . ?
C5 C9 H9 125.5 . . ?
C6 C9 C8 89.1(12) . . ?
C6 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
O7 C10 C8 119.8(14) . . ?
O8 C10 O7 123.6(14) . . ?
O8 C10 C8 116.6(14) . . ?
O3 C11 O4 119.0(13) . . ?
O3 C11 C12 123.0(13) . . ?
O4 C11 C12 117.8(13) . . ?
C11 C12 C13 128.1(13) . . ?
C11 C12 C14 125.7(12) . . ?
C11 C12 C15 121.2(12) . . ?
C13 C12 C14 91.5(12) . . ?
C13 C12 C15 90.6(12) . . ?
C15 C12 C14 88.6(10) . . ?
C12 C13 H13 124.7 . . ?
C12 C13 C14 90.6(12) . 2_565 ?
C12 C13 C15 91.0(12) . 2_565 ?
C14 C13 H13 124.7 2_565 . ?
C15 C13 H13 124.7 2_565 . ?
C15 C13 C14 90.6(11) 2_565 2_565 ?
C12 C14 C14 87.7(11) . 2_565 ?
C12 C14 H14 125.8 . . ?
C13 C14 C12 89.7(10) 2_565 . ?
C13 C14 C14 90.2(11) 2_565 2_565 ?
C13 C14 H14 125.8 2_565 . ?
C14 C14 H14 125.8 2_565 . ?
C12 C15 C15 88.3(11) . 2_565 ?
C12 C15 H15 125.4 . . ?
C13 C15 C12 91.1(10) 2_565 . ?
C13 C15 C15 90.1(11) 2_565 2_565 ?
C13 C15 H15 125.4 2_565 . ?
C15 C15 H15 125.4 2_565 . ?
O5 C16 N1 124.7(14) . . ?
O5 C16 H16 117.7 . . ?
N1 C16 H16 117.7 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 N2 125.7(17) . . ?
O6 C19 H19 117.2 . . ?
N2 C19 H19 117.2 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O11 C22 O12 125.2(14) . . ?
O11 C22 C23 115.6(13) . . ?
O12 C22 C23 119.1(12) . . ?
C22 C23 C24 123.4(12) . . ?
C22 C23 C25 125.9(14) . 2_665 ?
C22 C23 C26 124.9(12) . . ?
C25 C23 C24 91.3(12) 2_665 . ?
C25 C23 C26 91.6(12) 2_665 . ?
C26 C23 C24 89.3(11) . . ?
C23 C24 C24 88.3(12) . 2_665 ?
C23 C24 H24 125.2 . . ?
C24 C24 H24 125.2 2_665 . ?
C25 C24 C23 91.1(10) . . ?
C25 C24 C24 90.7(12) . 2_665 ?
C25 C24 H24 125.2 . . ?
C23 C25 H25 125.9 2_665 . ?
C23 C25 C26 88.3(12) 2_665 . ?
C24 C25 C23 89.6(12) . 2_665 ?
C24 C25 H25 125.9 . . ?
C24 C25 C26 89.2(11) . . ?
C26 C25 H25 125.9 . . ?
C23 C26 C25 90.4(10) . . ?
C23 C26 H26 125.1 . . ?
C25 C26 H26 125.1 . . ?
C26 C26 C23 88.8(12) 2_665 . ?
C26 C26 C25 91.3(13) 2_665 . ?
C26 C26 H26 125.1 2_665 . ?
O9 C27 O10 124.1(13) . . ?
O9 C27 C28 117.6(14) . . ?
O10 C27 C28 118.3(13) . . ?
C27 C28 C29 123.7(13) . . ?
C27 C28 C31 120.8(13) . . ?
C27 C28 C32 131.0(13) . . ?
C29 C28 C31 88.7(11) . . ?
C29 C28 C32 91.0(11) . . ?
C32 C28 C31 89.8(11) . . ?
C28 C29 H29 125.2 . . ?
C28 C29 C30 90.7(11) . . ?
C30 C29 H29 125.2 . . ?
C33 C29 C28 89.7(12) . . ?
C33 C29 H29 125.2 . . ?
C33 C29 C30 89.8(10) . . ?
C29 C30 H30 125.5 . . ?
C31 C30 C29 89.3(11) . . ?
C31 C30 H30 125.5 . . ?
C34 C30 C29 90.4(12) . . ?
C34 C30 H30 125.5 . . ?
C34 C30 C31 89.1(13) . . ?
C28 C31 H31 124.9 . . ?
C30 C31 C28 91.3(13) . . ?
C30 C31 H31 124.9 . . ?
C35 C31 C28 89.7(12) . . ?
C35 C31 C30 90.6(13) . . ?
C35 C31 H31 124.9 . . ?
C28 C32 H32 126.1 . . ?
C28 C32 C33 88.8(11) . . ?
C28 C32 C35 89.1(11) . . ?
C33 C32 H32 126.1 . . ?
C33 C32 C35 88.8(10) . . ?
C35 C32 H32 126.1 . . ?
C29 C33 C32 90.5(11) . . ?
C29 C33 H33 125.3 . . ?
C29 C33 C34 89.5(11) . . ?
C32 C33 H33 125.3 . . ?
C32 C33 C34 89.6(11) . . ?
C34 C33 H33 125.3 . . ?
C30 C34 C33 90.2(12) . . ?
C35 C34 C30 90.6(13) . . ?
C35 C34 C33 89.7(11) . . ?
C36 C34 C30 129.1(14) . . ?
C36 C34 C33 122.0(13) . . ?
C36 C34 C35 124.2(14) . . ?
C31 C35 C32 91.4(12) . . ?
C31 C35 C34 89.6(13) . . ?
C31 C35 H35 124.6 . . ?
C32 C35 H35 124.6 . . ?
C34 C35 C32 91.9(11) . . ?
C34 C35 H35 124.6 . . ?
O14 C36 Cd4 63.3(7) . 3_645 ?
O14 C36 C34 118.4(14) . . ?
O15 C36 Cd4 57.3(8) . 3_645 ?
O15 C36 O14 120.5(14) . . ?
O15 C36 C34 120.9(14) . . ?
C34 C36 Cd4 174.8(10) . 3_645 ?
O13 C37 N3 122.7(14) . . ?
O13 C37 H37 118.6 . . ?
N3 C37 H37 118.6 . . ?
N3 C38 H38A 109.5 . . ?
N3 C38 H38B 109.5 . . ?
N3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
N3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 O2 -10(2) . . . . ?
Cd1 O1 C1 C2 171.5(9) . . . . ?
Cd1 O3 C11 O4 -163.8(11) . . . . ?
Cd1 O3 C11 C12 22(2) . . . . ?
Cd1 O5 C16 N1 -171.3(11) . . . . ?
Cd2 O2 C1 O1 87.3(16) . . . . ?
Cd2 O2 C1 C2 -94.1(14) . . . . ?
Cd2 O3 C11 O4 9.3(13) . . . . ?
Cd2 O3 C11 C12 -165.3(12) . . . . ?
Cd2 O4 C11 O3 -10.0(13) . . . . ?
Cd2 O4 C11 C12 164.9(10) . . . . ?
Cd2 O6 C19 N2 -147.8(14) . . . . ?
Cd2 O8 C10 O7 32.4(19) 4_556 . . . ?
Cd2 O8 C10 C8 -145.2(11) 4_556 . . . ?
Cd2 O10 C27 O9 102.7(16) 4_556 . . . ?
Cd2 O10 C27 C28 -81.1(14) 4_556 . . . ?
Cd3 O7 C10 O8 64.2(18) . . . . ?
Cd3 O7 C10 C8 -118.3(12) . . . . ?
Cd3 O9 C27 O10 -1.7(19) . . . . ?
Cd3 O9 C27 C28 -177.8(10) . . . . ?
Cd3 O11 C22 O12 -14.6(19) . . . . ?
Cd3 O11 C22 C23 167.3(9) . . . . ?
Cd3 O13 C37 N3 177.6(11) . . . . ?
Cd3 O14 C36 Cd4 -118.3(10) 4_455 . . 3_645 ?
Cd3 O14 C36 O15 -116.9(13) 4_455 . . . ?
Cd3 O14 C36 C34 67.2(16) 4_455 . . . ?
Cd4 O12 C22 O11 91.6(15) . . . . ?
Cd4 O12 C22 C23 -90.3(13) . . . . ?
Cd4 O14 C36 O15 1.4(13) 3_645 . . . ?
Cd4 O14 C36 C34 -174.5(12) 3_645 . . . ?
Cd4 O15 C36 O14 -1.5(14) 3_645 . . . ?
Cd4 O15 C36 C34 174.3(12) 3_645 . . . ?
O1 C1 C2 C3 -38(2) . . . . ?
O1 C1 C2 C5 84.1(19) . . . . ?
O1 C1 C2 C6 -156.5(14) . . . . ?
O2 C1 C2 C3 143.7(14) . . . . ?
O2 C1 C2 C5 -94.6(19) . . . . ?
O2 C1 C2 C6 25(2) . . . . ?
O3 C11 C12 C13 166.9(15) . . . . ?
O3 C11 C12 C14 -66.0(19) . . . . ?
O3 C11 C12 C15 48(2) . . . . ?
O4 C11 C12 C13 -8(2) . . . . ?
O4 C11 C12 C14 119.4(16) . . . . ?
O4 C11 C12 C15 -127.2(14) . . . . ?
O9 C27 C28 C29 -48(2) . . . . ?
O9 C27 C28 C31 64(2) . . . . ?
O9 C27 C28 C32 -175.3(16) . . . . ?
O10 C27 C28 C29 135.9(14) . . . . ?
O10 C27 C28 C31 -112.6(17) . . . . ?
O10 C27 C28 C32 8(2) . . . . ?
O11 C22 C23 C24 74.7(18) . . . . ?
O11 C22 C23 C25 -164.6(15) . . . 2_665 ?
O11 C22 C23 C26 -41(2) . . . . ?
O12 C22 C23 C24 -103.6(16) . . . . ?
O12 C22 C23 C25 17(2) . . . 2_665 ?
O12 C22 C23 C26 140.2(14) . . . . ?
C1 C2 C3 C4 137.4(15) . . . . ?
C1 C2 C3 C7 -131.6(15) . . . . ?
C1 C2 C5 C4 -135.8(15) . . . . ?
C1 C2 C5 C9 133.8(15) . . . . ?
C1 C2 C6 C7 132.7(14) . . . . ?
C1 C2 C6 C9 -136.5(14) . . . . ?
C2 C3 C4 C5 0.2(11) . . . . ?
C2 C3 C4 C8 89.4(11) . . . . ?
C2 C3 C7 C6 -1.7(11) . . . . ?
C2 C3 C7 C8 -91.4(11) . . . . ?
C2 C5 C9 C6 -0.2(10) . . . . ?
C2 C5 C9 C8 89.0(11) . . . . ?
C2 C6 C7 C3 1.8(11) . . . . ?
C2 C6 C7 C8 89.8(11) . . . . ?
C2 C6 C9 C5 0.2(10) . . . . ?
C2 C6 C9 C8 -89.7(11) . . . . ?
C3 C2 C5 C4 0.2(11) . . . . ?
C3 C2 C5 C9 -90.2(11) . . . . ?
C3 C2 C6 C7 -1.8(12) . . . . ?
C3 C2 C6 C9 89.1(11) . . . . ?
C3 C4 C5 C2 -0.2(11) . . . . ?
C3 C4 C5 C9 89.8(12) . . . . ?
C3 C4 C8 C7 0.2(11) . . . . ?
C3 C4 C8 C9 -90.2(11) . . . . ?
C3 C4 C8 C10 140.9(15) . . . . ?
C3 C7 C8 C4 -0.2(11) . . . . ?
C3 C7 C8 C9 90.4(11) . . . . ?
C3 C7 C8 C10 -141.3(15) . . . . ?
C4 C3 C7 C6 89.9(11) . . . . ?
C4 C3 C7 C8 0.2(11) . . . . ?
C4 C5 C9 C6 -90.7(11) . . . . ?
C4 C5 C9 C8 -1.6(12) . . . . ?
C4 C8 C9 C5 1.7(13) . . . . ?
C4 C8 C9 C6 91.8(12) . . . . ?
C4 C8 C10 O7 26(2) . . . . ?
C4 C8 C10 O8 -156.2(15) . . . . ?
C5 C2 C3 C4 -0.2(11) . . . . ?
C5 C2 C3 C7 90.8(11) . . . . ?
C5 C2 C6 C7 -91.0(11) . . . . ?
C5 C2 C6 C9 -0.2(10) . . . . ?
C5 C4 C8 C7 88.9(11) . . . . ?
C5 C4 C8 C9 -1.6(12) . . . . ?
C5 C4 C8 C10 -130.5(15) . . . . ?
C6 C2 C3 C4 -89.2(11) . . . . ?
C6 C2 C3 C7 1.8(11) . . . . ?
C6 C2 C5 C4 90.6(11) . . . . ?
C6 C2 C5 C9 0.2(10) . . . . ?
C6 C7 C8 C4 -89.5(11) . . . . ?
C6 C7 C8 C9 1.1(11) . . . . ?
C6 C7 C8 C10 129.4(15) . . . . ?
C7 C3 C4 C5 -89.4(11) . . . . ?
C7 C3 C4 C8 -0.2(10) . . . . ?
C7 C6 C9 C5 90.9(11) . . . . ?
C7 C6 C9 C8 1.1(11) . . . . ?
C7 C8 C9 C5 -91.2(12) . . . . ?
C7 C8 C9 C6 -1.1(11) . . . . ?
C7 C8 C10 O7 154.6(15) . . . . ?
C7 C8 C10 O8 -28(2) . . . . ?
C8 C4 C5 C2 -88.4(12) . . . . ?
C8 C4 C5 C9 1.6(13) . . . . ?
C9 C6 C7 C3 -89.1(11) . . . . ?
C9 C6 C7 C8 -1.1(11) . . . . ?
C9 C8 C10 O7 -90.1(18) . . . . ?
C9 C8 C10 O8 87.6(19) . . . . ?
C10 C8 C9 C5 135.7(14) . . . . ?
C10 C8 C9 C6 -134.2(14) . . . . ?
C11 C12 C13 C14 138.1(15) . . . 2_565 ?
C11 C12 C13 C15 -131.3(15) . . . 2_565 ?
C11 C12 C14 C13 130.1(15) . . . 2_565 ?
C11 C12 C14 C14 -139.7(14) . . . 2_565 ?
C11 C12 C15 C13 -133.7(14) . . . 2_565 ?
C11 C12 C15 C15 136.2(14) . . . 2_565 ?
C13 C12 C14 C13 -88.7(12) . . . 2_565 ?
C13 C12 C14 C14 1.5(12) . . . 2_565 ?
C13 C12 C15 C13 89.6(12) . . . 2_565 ?
C13 C12 C15 C15 -0.5(12) . . . 2_565 ?
C14 C12 C13 C14 -1.5(12) . . . 2_565 ?
C14 C12 C13 C15 89.1(12) . . . 2_565 ?
C14 C12 C15 C13 -1.8(11) . . . 2_565 ?
C14 C12 C15 C15 -91.9(10) . . . 2_565 ?
C15 C12 C13 C14 -90.1(12) . . . 2_565 ?
C15 C12 C13 C15 0.5(12) . . . 2_565 ?
C15 C12 C14 C13 1.8(10) . . . 2_565 ?
C15 C12 C14 C14 92.0(10) . . . 2_565 ?
C17 N1 C16 O5 178.8(17) . . . . ?
C18 N1 C16 O5 -3(3) . . . . ?
C20 N2 C19 O6 -180.0(17) . . . . ?
C21 N2 C19 O6 -2(3) . . . . ?
C22 C23 C24 C24 136.2(14) . . . 2_665 ?
C22 C23 C24 C25 -133.0(14) . . . . ?
C22 C23 C26 C25 131.9(15) . . . . ?
C22 C23 C26 C26 -136.9(15) . . . 2_665 ?
C23 C24 C25 C23 -87.9(12) . . . 2_665 ?
C23 C24 C25 C26 0.4(10) . . . . ?
C23 C25 C26 C23 89.2(12) 2_665 . . . ?
C23 C25 C26 C26 0.4(13) 2_665 . . 2_665 ?
C24 C23 C26 C25 0.4(10) . . . . ?
C24 C23 C26 C26 91.7(12) . . . 2_665 ?
C24 C24 C25 C23 0.5(13) 2_665 . . 2_665 ?
C24 C24 C25 C26 88.8(12) 2_665 . . . ?
C24 C25 C26 C23 -0.4(10) . . . . ?
C24 C25 C26 C26 -89.3(12) . . . 2_665 ?
C25 C23 C24 C24 0.5(13) 2_665 . . 2_665 ?
C25 C23 C24 C25 91.2(12) 2_665 . . . ?
C25 C23 C26 C25 -90.9(12) 2_665 . . . ?
C25 C23 C26 C26 0.4(13) 2_665 . . 2_665 ?
C26 C23 C24 C24 -91.1(12) . . . 2_665 ?
C26 C23 C24 C25 -0.4(10) . . . . ?
C27 C28 C29 C30 127.2(14) . . . . ?
C27 C28 C29 C33 -143.0(13) . . . . ?
C27 C28 C31 C30 -129.5(15) . . . . ?
C27 C28 C31 C35 139.9(15) . . . . ?
C27 C28 C32 C33 138.4(16) . . . . ?
C27 C28 C32 C35 -132.8(16) . . . . ?
C28 C29 C30 C31 -0.3(12) . . . . ?
C28 C29 C30 C34 88.9(12) . . . . ?
C28 C29 C33 C32 -0.3(11) . . . . ?
C28 C29 C33 C34 -89.9(11) . . . . ?
C28 C31 C35 C32 -0.2(13) . . . . ?
C28 C31 C35 C34 91.7(12) . . . . ?
C28 C32 C33 C29 0.3(10) . . . . ?
C28 C32 C33 C34 89.8(11) . . . . ?
C28 C32 C35 C31 0.2(14) . . . . ?
C28 C32 C35 C34 -89.5(12) . . . . ?
C29 C28 C31 C30 -0.3(12) . . . . ?
C29 C28 C31 C35 -90.9(13) . . . . ?
C29 C28 C32 C33 -0.3(10) . . . . ?
C29 C28 C32 C35 88.5(11) . . . . ?
C29 C30 C31 C28 0.3(12) . . . . ?
C29 C30 C31 C35 90.0(12) . . . . ?
C29 C30 C34 C33 0.8(12) . . . . ?
C29 C30 C34 C35 -88.9(12) . . . . ?
C29 C30 C34 C36 134.0(16) . . . . ?
C29 C33 C34 C30 -0.8(12) . . . . ?
C29 C33 C34 C35 89.8(12) . . . . ?
C29 C33 C34 C36 -139.0(15) . . . . ?
C30 C29 C33 C32 90.4(11) . . . . ?
C30 C29 C33 C34 0.8(12) . . . . ?
C30 C31 C35 C32 -91.5(12) . . . . ?
C30 C31 C35 C34 0.4(12) . . . . ?
C30 C34 C35 C31 -0.4(12) . . . . ?
C30 C34 C35 C32 90.9(12) . . . . ?
C30 C34 C36 O14 -31(2) . . . . ?
C30 C34 C36 O15 152.9(16) . . . . ?
C31 C28 C29 C30 0.3(12) . . . . ?
C31 C28 C29 C33 90.1(11) . . . . ?
C31 C28 C32 C33 -89.0(12) . . . . ?
C31 C28 C32 C35 -0.2(13) . . . . ?
C31 C30 C34 C33 90.1(12) . . . . ?
C31 C30 C34 C35 0.4(12) . . . . ?
C31 C30 C34 C36 -136.7(17) . . . . ?
C32 C28 C29 C30 -89.5(11) . . . . ?
C32 C28 C29 C33 0.3(11) . . . . ?
C32 C28 C31 C30 90.8(12) . . . . ?
C32 C28 C31 C35 0.2(13) . . . . ?
C32 C33 C34 C30 -91.3(12) . . . . ?
C32 C33 C34 C35 -0.7(12) . . . . ?
C32 C33 C34 C36 130.5(15) . . . . ?
C33 C29 C30 C31 -89.9(12) . . . . ?
C33 C29 C30 C34 -0.8(12) . . . . ?
C33 C32 C35 C31 88.9(13) . . . . ?
C33 C32 C35 C34 -0.7(12) . . . . ?
C33 C34 C35 C31 -90.6(12) . . . . ?
C33 C34 C35 C32 0.7(12) . . . . ?
C33 C34 C36 O14 89.6(17) . . . . ?
C33 C34 C36 O15 -86.2(19) . . . . ?
C34 C30 C31 C28 -90.2(12) . . . . ?
C34 C30 C31 C35 -0.4(12) . . . . ?
C35 C32 C33 C29 -88.8(11) . . . . ?
C35 C32 C33 C34 0.7(11) . . . . ?
C35 C34 C36 O14 -155.9(13) . . . . ?
C35 C34 C36 O15 28(2) . . . . ?
C36 C34 C35 C31 139.9(14) . . . . ?
C36 C34 C35 C32 -128.8(14) . . . . ?
C38 N3 C37 O13 -179.5(15) . . . . ?
C39 N3 C37 O13 -2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.219
_oxdiff_exptl_absorpt_empirical_full_min 0.512
# start Validation Reply Form
_vrf_PLAT201_cjk22_s2577_sn952_auto 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: Atom C1 was left isotropic as it was unable
to be refined anisotropically without incurring a 
non-positive definite displacement ellipsoid. The use
of considerable restraints could amend this issue, but
were deemed unnecessary given the lack of an improvement
in the final model quality.
;
_vrf_PLAT342_cjk22_s2577_sn952_auto 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02007 Ang.  
RESPONSE: Low bond precision is likely caused by a 
combination of both the inherently weak diffraction of
the selected crystal, and possible experimental artefacts
such as those caused by significant ice-build up and
unresolved twinning.
;
_exptl_crystal_recrystallization_method 'Solvothermal reaction'
