# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_323k
_database_code_depnum_ccdc_archive 'CCDC 1522206'
_audit_update_record             
;
2016-12-12 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_audit_creation_date             2016-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22.91 Cd N4 O6, 0.48(C3 H7 N O)'
_chemical_formula_sum            'C27.45 H26.30 Cd N4.48 O6.48'
_chemical_formula_weight         635.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.278(3)
_cell_length_b                   10.999(3)
_cell_length_c                   14.002(4)
_cell_angle_alpha                102.274(7)
_cell_angle_beta                 100.019(7)
_cell_angle_gamma                109.594(6)
_cell_volume                     1404.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6876
_cell_measurement_temperature    323
_cell_measurement_theta_max      27.064
_cell_measurement_theta_min      3.000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1047 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.6468.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             645
_exptl_crystal_size_max          1.22
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15371
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.005
_diffrn_reflns_theta_min         1.544
_diffrn_ambient_temperature      323
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7540
_reflns_number_total             8545
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.127
_refine_diff_density_min         -2.132
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8545
_refine_ls_number_restraints     784
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      1.056
_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)+(0.1161P)²+4.6757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, N1B,
 N2B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B, C11B, C12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1S1, N1S1, C1S1, C2S1, C3S1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{N1A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N1B, C1B, C2B, C3B, C4B, C5B}
5. Others
 Sof(N1B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(C7B)=Sof(N2B)=Sof(C8B)=Sof(C9B)=Sof(H9B)=
 Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=1-FVAR(1)
 Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=
 Sof(N2A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=
 Sof(C12A)=Sof(H12A)=Sof(H6BA)=Sof(H6BB)=Sof(H7BA)=Sof(H7BB)=FVAR(1)
 Sof(O1S1)=Sof(N1S1)=Sof(C1S1)=Sof(H1S1)=Sof(C2S1)=Sof(H2SA)=Sof(H2SB)=
 Sof(H2SC)=Sof(C3S1)=Sof(H3SA)=Sof(H3SB)=Sof(H3SC)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C6A(H6AA,H6AB), C7A(H7AA,H7AB), C6C(H6CA,H6CB), C6B(H6BA,H6BB), C7B(H7BA,H7BB)
6.b Me refined with riding coordinates:
 C3S1(H3SA,H3SB,H3SC)
6.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A), C9A(H9A), C10A(H10A), C11A(H11A),
 C12A(H12A), C1C(H1C), C2C(H2C), C4C(H4C), C5C(H5C), C2D(H2D), C4D(H4D),
 C6D(H6D), C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), C9B(H9B), C10B(H10B),
 C11B(H11B), C12B(H12B), C1S1(H1S1)
6.d Idealised Me refined as rotating group:
 C2S1(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.86050(3) 0.70950(3) 0.17534(2) 0.02497(12) Uani 1 1 d . U . . .
N1A N 0.9199(11) 0.7167(11) 0.3518(7) 0.039(2) Uani 0.739(14) 1 d D U P A 1
C1A C 0.9972(14) 0.8295(12) 0.4246(7) 0.067(4) Uani 0.739(14) 1 d D U P A 1
H1A H 1.039335 0.907069 0.406357 0.081 Uiso 0.739(14) 1 calc R . P A 1
C2A C 1.0195(14) 0.8397(14) 0.5271(8) 0.071(4) Uani 0.739(14) 1 d D U P A 1
H2A H 1.074614 0.922635 0.575090 0.085 Uiso 0.739(14) 1 calc R . P A 1
C3A C 0.9604(11) 0.7275(13) 0.5583(7) 0.048(2) Uani 0.739(14) 1 d D U P A 1
C4A C 0.897(2) 0.6115(12) 0.4843(8) 0.074(4) Uani 0.739(14) 1 d D U P A 1
H4A H 0.866233 0.530742 0.500679 0.089 Uiso 0.739(14) 1 calc R . P A 1
C5A C 0.8744(18) 0.6087(10) 0.3815(7) 0.067(3) Uani 0.739(14) 1 d D U P A 1
H5A H 0.824892 0.525751 0.332339 0.080 Uiso 0.739(14) 1 calc R . P A 1
C6A C 0.9705(13) 0.7388(18) 0.6688(8) 0.063(3) Uani 0.739(14) 1 d . U P A 1
H6AA H 0.987274 0.661960 0.682965 0.076 Uiso 0.739(14) 1 calc R . P A 1
H6AB H 1.052931 0.819412 0.709281 0.076 Uiso 0.739(14) 1 calc R . P A 1
C7A C 0.8441(14) 0.7446(14) 0.7009(9) 0.049(3) Uani 0.739(14) 1 d . U P A 1
H7AA H 0.759986 0.672554 0.652679 0.058 Uiso 0.739(14) 1 calc R . P A 1
H7AB H 0.836969 0.829262 0.696918 0.058 Uiso 0.739(14) 1 calc R . P A 1
N2A N 0.827(3) 0.7112(18) 1.0024(14) 0.032(3) Uani 0.739(14) 1 d . U P A 1
C8A C 0.839(2) 0.7334(13) 0.8059(14) 0.040(3) Uani 0.739(14) 1 d . U P A 1
C9A C 0.8647(19) 0.8442(14) 0.8874(12) 0.041(3) Uani 0.739(14) 1 d . U P A 1
H9A H 0.889378 0.930001 0.879209 0.049 Uiso 0.739(14) 1 calc R . P A 1
C10A C 0.854(3) 0.827(2) 0.9745(15) 0.043(4) Uani 0.739(14) 1 d . U P A 1
H10A H 0.866009 0.902876 1.024801 0.052 Uiso 0.739(14) 1 calc R . P A 1
C11A C 0.8157(12) 0.6005(12) 0.9262(9) 0.035(2) Uani 0.739(14) 1 d . U P A 1
H11A H 0.806372 0.519862 0.940836 0.042 Uiso 0.739(14) 1 calc R . P A 1
C12A C 0.8181(13) 0.6084(14) 0.8281(9) 0.043(2) Uani 0.739(14) 1 d . U P A 1
H12A H 0.806025 0.532457 0.777456 0.052 Uiso 0.739(14) 1 calc R . P A 1
N1C N 0.7559(5) 0.4718(4) 0.1214(4) 0.0325(9) Uani 1 1 d . U . . .
C1C C 0.6176(6) 0.4022(5) 0.1008(5) 0.0422(13) Uani 1 1 d . U . . .
H1C H 0.558522 0.449157 0.110999 0.051 Uiso 1 1 calc R . . . .
C2C C 0.5545(6) 0.2624(5) 0.0647(6) 0.0453(14) Uani 1 1 d . U . . .
H2C H 0.455649 0.218436 0.050671 0.054 Uiso 1 1 calc R . . . .
C3C C 0.6381(5) 0.1887(4) 0.0496(4) 0.0291(9) Uani 1 1 d . U . . .
C4C C 0.7830(6) 0.2613(5) 0.0713(5) 0.0403(12) Uani 1 1 d . U . . .
H4C H 0.844585 0.216894 0.062328 0.048 Uiso 1 1 calc R . . . .
C5C C 0.8370(6) 0.4008(5) 0.1067(6) 0.0431(13) Uani 1 1 d . U . . .
H5C H 0.935443 0.447586 0.121000 0.052 Uiso 1 1 calc R . . . .
C6C C 0.5807(6) 0.0360(4) 0.0086(4) 0.0326(10) Uani 1 1 d . U . . .
H6CA H 0.629646 0.002173 0.055751 0.039 Uiso 1 1 calc R . . . .
H6CB H 0.604111 0.012644 -0.055157 0.039 Uiso 1 1 calc R . . . .
O1D O 0.7796(5) 0.8865(5) 0.2068(5) 0.0530(12) Uani 1 1 d . U . . .
O2D O 0.6064(6) 0.6883(5) 0.1786(5) 0.0569(13) Uani 1 1 d . U . . .
O3D O 0.1063(5) 0.6811(5) 0.1737(5) 0.0548(12) Uani 1 1 d . U . . .
O4D O 0.0842(4) 0.8781(5) 0.2097(4) 0.0436(10) Uani 1 1 d . U . . .
O5D O 0.5017(7) 1.2972(5) 0.3264(7) 0.087(2) Uani 1 1 d . U . . .
O6D O 0.7118(6) 1.2964(5) 0.3364(6) 0.080(2) Uani 1 1 d . U . . .
N1D N 0.5816(6) 1.2390(5) 0.3165(5) 0.0449(12) Uani 1 1 d . U . . .
C1D C 0.5537(5) 0.8848(5) 0.2216(4) 0.0287(9) Uani 1 1 d . U . . .
C2D C 0.4064(5) 0.8138(5) 0.2035(4) 0.0284(9) Uani 1 1 d . U . . .
H2D H 0.367915 0.720091 0.179017 0.034 Uiso 1 1 calc R . . . .
C3D C 0.3174(5) 0.8818(5) 0.2216(4) 0.0278(8) Uani 1 1 d . U . . .
C4D C 0.3741(5) 1.0220(5) 0.2594(4) 0.0308(9) Uani 1 1 d . U . . .
H4D H 0.315537 1.068799 0.272092 0.037 Uiso 1 1 calc R . . . .
C5D C 0.5217(5) 1.0900(5) 0.2776(4) 0.0329(10) Uani 1 1 d . U . . .
C6D C 0.6112(5) 1.0242(5) 0.2597(4) 0.0306(9) Uani 1 1 d . U . . .
H6D H 0.709168 1.072472 0.272880 0.037 Uiso 1 1 calc R . . . .
C7D C 0.6525(6) 0.8133(6) 0.2005(5) 0.0373(11) Uani 1 1 d . U . . .
C8D C 0.1570(5) 0.8075(6) 0.2001(4) 0.0331(10) Uani 1 1 d . U . . .
N1B N 0.882(3) 0.711(5) 0.342(2) 0.058(8) Uani 0.261(14) 1 d D U P A 2
C1B C 1.008(3) 0.751(5) 0.405(2) 0.075(8) Uani 0.261(14) 1 d D U P A 2
H1B H 1.088191 0.770789 0.379883 0.090 Uiso 0.261(14) 1 calc R . P A 2
C2B C 1.026(3) 0.764(5) 0.508(2) 0.073(8) Uani 0.261(14) 1 d D U P A 2
H2B H 1.114060 0.819704 0.554384 0.087 Uiso 0.261(14) 1 calc R . P A 2
C3B C 0.912(4) 0.694(5) 0.5408(18) 0.067(7) Uani 0.261(14) 1 d D U P A 2
C4B C 0.793(4) 0.618(4) 0.4674(17) 0.081(9) Uani 0.261(14) 1 d D U P A 2
H4B H 0.716353 0.558811 0.482689 0.097 Uiso 0.261(14) 1 calc R . P A 2
C5B C 0.779(3) 0.625(4) 0.3672(15) 0.065(8) Uani 0.261(14) 1 d D U P A 2
H5B H 0.695008 0.568559 0.317523 0.078 Uiso 0.261(14) 1 calc R . P A 2
C6B C 0.925(4) 0.682(5) 0.651(2) 0.059(6) Uani 0.261(14) 1 d . U P A 2
H6BA H 0.924986 0.593935 0.651772 0.071 Uiso 0.739(14) 1 calc R . P A 2
H6BB H 1.014137 0.750231 0.695751 0.071 Uiso 0.739(14) 1 calc R . P A 2
C7B C 0.811(5) 0.698(5) 0.683(3) 0.059(7) Uani 0.261(14) 1 d . U P A 2
H7BA H 0.722778 0.624162 0.640759 0.071 Uiso 0.739(14) 1 calc R . P A 2
H7BB H 0.804558 0.781130 0.672749 0.071 Uiso 0.739(14) 1 calc R . P A 2
N2B N 0.836(9) 0.698(6) 0.996(4) 0.030(5) Uani 0.261(14) 1 d . U P A 2
C8B C 0.822(8) 0.704(5) 0.798(4) 0.044(6) Uani 0.261(14) 1 d . U P A 2
C9B C 0.842(6) 0.821(5) 0.869(3) 0.040(6) Uani 0.261(14) 1 d . U P A 2
H9B H 0.845352 0.898196 0.850276 0.048 Uiso 0.261(14) 1 calc R . P A 2
C10B C 0.858(7) 0.821(6) 0.986(4) 0.028(5) Uani 0.261(14) 1 d . U P A 2
H10B H 0.880624 0.896817 1.040234 0.033 Uiso 0.261(14) 1 calc R . P A 2
C11B C 0.768(4) 0.600(5) 0.822(3) 0.051(7) Uani 0.261(14) 1 d . U P A 2
H11B H 0.722877 0.517408 0.771779 0.061 Uiso 0.261(14) 1 calc R . P A 2
C12B C 0.772(3) 0.604(4) 0.924(3) 0.034(5) Uani 0.261(14) 1 d . U P A 2
H12B H 0.718773 0.524185 0.936002 0.041 Uiso 0.261(14) 1 calc R . P A 2
O1S1 O 0.278(5) 0.661(5) 0.400(4) 0.223(19) Uiso 0.485(18) 1 d . U P B 1
N1S1 N 0.500(2) 0.737(2) 0.4360(17) 0.090(6) Uiso 0.485(18) 1 d . U P B 1
C1S1 C 0.363(3) 0.738(3) 0.426(2) 0.100(8) Uiso 0.485(18) 1 d . U P B 1
H1S1 H 0.356436 0.821394 0.446450 0.120 Uiso 0.485(18) 1 calc R . P B 1
C2S1 C 0.505(4) 0.605(3) 0.387(3) 0.118(11) Uiso 0.485(18) 1 d . U P B 1
H2SA H 0.422431 0.532976 0.388884 0.177 Uiso 0.485(18) 1 calc GR . P B 1
H2SB H 0.590296 0.598929 0.423032 0.177 Uiso 0.485(18) 1 calc GR . P B 1
H2SC H 0.507250 0.599165 0.318000 0.177 Uiso 0.485(18) 1 calc GR . P B 1
C3S1 C 0.620(5) 0.889(4) 0.485(3) 0.149(15) Uiso 0.485(18) 1 d . U P B 1
H3SA H 0.713695 0.886775 0.491847 0.223 Uiso 0.485(18) 1 calc R . P B 1
H3SB H 0.606700 0.943436 0.442268 0.223 Uiso 0.485(18) 1 calc R . P B 1
H3SC H 0.610826 0.926608 0.551028 0.223 Uiso 0.485(18) 1 calc R . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2Bb Cd01 2.45(6) 1_556 ?
N2Aa Cd01 2.39(2) 1_556 ?
Cd01 N1A 2.417(9) . ?
N1Aa C1A 1.316(14) . ?
C1Aa H1A 0.9300 . ?
C1Aa C2A 1.387(13) . ?
C2Aa H2A 0.9300 . ?
C2Aa C3A 1.379(15) . ?
C3Aa C4A 1.331(16) . ?
C4Aa H4A 0.9300 . ?
C4Aa C5A 1.409(13) . ?
N1Aa C5A 1.307(12) . ?
C5Aa H5A 0.9300 . ?
C3Aa C6A 1.507(13) . ?
C6Aa H6AA 0.9700 . ?
C6Aa H6AB 0.9700 . ?
C6Aa C7A 1.464(17) . ?
C7Aa H7AA 0.9700 . ?
C7Aa H7AB 0.9700 . ?
Cd01 N2A 2.39(2) 1_554 ?
C7Aa C8A 1.51(2) . ?
C8Aa C9A 1.395(16) . ?
C9Aa H9A 0.9300 . ?
N2Aa C10A 1.36(2) . ?
C9Aa C10A 1.29(3) . ?
C10Aa H10A 0.9300 . ?
N2Aa C11A 1.39(2) . ?
C11Aa H11A 0.9300 . ?
C8Aa C12A 1.43(2) . ?
C11Aa C12A 1.398(15) . ?
C12Aa H12A 0.9300 . ?
Cd01 N1C 2.356(4) . ?
Cd01 O1D 2.351(5) . ?
Cd01 O2D 2.552(5) . ?
Cd01 O4D 2.310(4) 1_655 ?
Cd01 N1B 2.30(2) . ?
N1Bb C1B 1.30(2) . ?
C1Bb H1B 0.9300 . ?
C1Bb C2B 1.39(2) . ?
C2Bb H2B 0.9300 . ?
C2Bb C3B 1.38(2) . ?
C3Bb C4B 1.33(2) . ?
C4Bb H4B 0.9300 . ?
N1Bb C5B 1.312(19) . ?
C4Bb C5B 1.407(19) . ?
C5Bb H5B 0.9300 . ?
C3Bb C6B 1.56(4) . ?
C6Bb H6BA 0.9700 . ?
C6Bb H6BB 0.9700 . ?
C6Bb C7B 1.38(6) . ?
C7Bb H7BA 0.9700 . ?
C7Bb H7BB 0.9700 . ?
Cd01 N2B 2.45(6) 1_554 ?
C7Bb C8B 1.58(6) . ?
C8Bb C9B 1.38(6) . ?
C9Bb H9B 0.9300 . ?
C9Bb C10B 1.62(7) . ?
N2Bb C10B 1.33(6) . ?
C10Bb H10B 0.9300 . ?
C8Bb C11B 1.24(7) . ?
C11Bb H11B 0.9300 . ?
N2Bb C12B 1.18(7) . ?
C11Bb C12B 1.42(5) . ?
C12Bb H12B 0.9300 . ?
N1S1a C1S1 1.39(4) . ?
O1S1a C1S1 0.94(5) . ?
C1S1a H1S1 0.9300 . ?
N1S1a C2S1 1.49(4) . ?
C2S1a H2SA 0.9600 . ?
C2S1a H2SB 0.9600 . ?
C2S1a H2SC 0.9600 . ?
N1S1a C3S1 1.62(5) . ?
C3S1a H3SA 0.9600 . ?
C3S1a H3SB 0.9600 . ?
C3S1a H3SC 0.9600 . ?
N1C C1C 1.313(7) . ?
N1C C5C 1.333(7) . ?
C1C H1C 0.9300 . ?
C1C C2C 1.388(7) . ?
C2C H2C 0.9300 . ?
C2C C3C 1.378(8) . ?
C3C C4C 1.375(7) . ?
C3C C6C 1.519(6) . ?
C4C H4C 0.9300 . ?
C4C C5C 1.385(7) . ?
C5C H5C 0.9300 . ?
C6C C6C 1.527(10) 2_655 ?
C6C H6CA 0.9700 . ?
C6C H6CB 0.9700 . ?
O1D C7D 1.260(7) . ?
O2D C7D 1.242(7) . ?
O3D C8D 1.253(7) . ?
O4D Cd01 2.310(4) 1_455 ?
O4D C8D 1.249(7) . ?
O5D N1D 1.207(8) . ?
O6D N1D 1.223(8) . ?
N1D C5D 1.479(7) . ?
C1D C2D 1.398(6) . ?
C1D C6D 1.385(7) . ?
C1D C7D 1.510(7) . ?
C2D H2D 0.9300 . ?
C2D C3D 1.386(7) . ?
C3D C4D 1.394(7) . ?
C3D C8D 1.515(6) . ?
C4D H4D 0.9300 . ?
C4D C5D 1.396(7) . ?
C5D C6D 1.372(7) . ?
C6D H6D 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5Bb N1Bb Cd01 120.3(18) . . ?
N1C Cd01 N1A 92.4(3) . . ?
C12Bb N2Bb Cd01 129(5) . 1_556 ?
C10Bb N2Bb Cd01 109(4) . 1_556 ?
C10Aa N2Aa Cd01 122.9(13) . 1_556 ?
C11Aa N2Aa Cd01 121.2(13) . 1_556 ?
N1C Cd01 N2A 89.8(5) . 1_554 ?
N1C Cd01 O2D 83.67(16) . . ?
N1C Cd01 N2B 86.8(14) . 1_554 ?
C1Bb N1Bb Cd01 120(2) . . ?
C5Aa N1Aa Cd01 122.1(8) . . ?
C1Aa N1Aa Cd01 122.5(7) . . ?
N2Aa Cd01 N1A 174.3(8) 1_554 . ?
C5Aa N1Aa C1A 115.3(9) . . ?
C3Aa C2Aa C1A 120.4(10) . . ?
C2Aa C1Aa H1A 118.0 . . ?
N1Aa C1Aa H1A 118.0 . . ?
C4Aa C3Aa C2A 115.0(8) . . ?
N1Aa C1Aa C2A 123.9(10) . . ?
C3Aa C2Aa H2A 119.8 . . ?
O1D Cd01 N1A 93.7(3) . . ?
O1D Cd01 N2A 88.3(5) . 1_554 ?
O1D Cd01 N1C 136.60(16) . . ?
O1D Cd01 O2D 53.27(15) . . ?
O1D Cd01 N2B 93.1(13) . 1_554 ?
O4D Cd01 N1A 87.2(2) 1_655 . ?
O4D Cd01 N2A 87.6(7) 1_655 1_554 ?
O4D Cd01 N1C 137.97(16) 1_655 . ?
O4D Cd01 O1D 85.28(16) 1_655 . ?
C1Aa C2Aa H2A 119.8 . . ?
C7Aa C6Aa C3A 114.9(10) . . ?
N1Aa C5Aa C4A 123.4(10) . . ?
C5Aa C4Aa H4A 119.4 . . ?
C3Aa C4Aa H4A 119.4 . . ?
C3Aa C4Aa C5A 121.3(10) . . ?
N1Aa C5Aa H5A 118.3 . . ?
C4Aa C5Aa H5A 118.3 . . ?
C4Aa C3Aa C6A 123.8(11) . . ?
C2Aa C3Aa C6A 121.2(11) . . ?
C7Aa C6Aa H6AA 108.5 . . ?
C3Aa C6Aa H6AA 108.5 . . ?
H6AAa C6Aa H6AB 107.5 . . ?
C3Aa C6Aa H6AB 108.5 . . ?
C7Aa C6Aa H6AB 108.5 . . ?
C9Aa C8Aa C7A 122.7(12) . . ?
C12Aa C8Aa C7A 120.8(13) . . ?
C8Aa C7Aa H7AA 108.1 . . ?
O4D Cd01 O2D 138.35(15) 1_655 . ?
O4D Cd01 N2B 87.4(19) 1_655 1_554 ?
C1C N1C Cd01 123.4(4) . . ?
C1C N1C C5C 116.3(4) . . ?
C6Aa C7Aa H7AA 108.1 . . ?
C8Aa C7Aa H7AB 108.1 . . ?
C6Aa C7Aa H7AB 108.1 . . ?
H7AAa C7Aa H7AB 107.3 . . ?
C5C N1C Cd01 120.2(3) . . ?
N1C C1C H1C 118.1 . . ?
N1C C1C C2C 123.7(5) . . ?
C2C C1C H1C 118.1 . . ?
C1C C2C H2C 120.0 . . ?
C3C C2C C1C 120.1(5) . . ?
C3C C2C H2C 120.0 . . ?
C2C C3C C6C 124.6(5) . . ?
C9Aa C10Aa N2A 129(2) . . ?
C6Aa C7Aa C8A 116.7(12) . . ?
C4C C3C C2C 116.3(4) . . ?
C10Aa C9Aa C8A 119.5(17) . . ?
C4C C3C C6C 119.0(5) . . ?
C3C C4C H4C 120.1 . . ?
C3C C4C C5C 119.9(5) . . ?
C5C C4C H4C 120.1 . . ?
N1C C5C C4C 123.7(5) . . ?
N1C C5C H5C 118.2 . . ?
C4C C5C H5C 118.2 . . ?
C3C C6C C6C 115.1(5) . 2_655 ?
C3C C6C H6CA 108.5 . . ?
C3C C6C H6CB 108.5 . . ?
C6C C6C H6CA 108.5 2_655 . ?
C6C C6C H6CB 108.5 2_655 . ?
H6CA C6C H6CB 107.5 . . ?
C7D O1D Cd01 96.0(4) . . ?
C7D O2D Cd01 87.0(4) . . ?
C8D O4D Cd01 99.4(3) . 1_455 ?
O5D N1D O6D 123.7(6) . . ?
O5D N1D C5D 119.5(5) . . ?
O6D N1D C5D 116.8(5) . . ?
C2D C1D C7D 121.6(4) . . ?
C6D C1D C2D 119.7(4) . . ?
C6D C1D C7D 118.8(4) . . ?
C1D C2D H2D 119.7 . . ?
C3D C2D C1D 120.5(4) . . ?
C3D C2D H2D 119.7 . . ?
C2D C3D C4D 120.3(4) . . ?
C2D C3D C8D 121.6(4) . . ?
C4D C3D C8D 118.1(4) . . ?
C3D C4D H4D 121.1 . . ?
C3D C4D C5D 117.8(4) . . ?
C5D C4D H4D 121.1 . . ?
C4D C5D N1D 117.8(5) . . ?
C6D C5D N1D 119.6(5) . . ?
C6D C5D C4D 122.6(4) . . ?
C1D C6D H6D 120.5 . . ?
C11Aa C12Aa C8A 119.9(13) . . ?
C8Aa C9Aa H9A 120.3 . . ?
C10Aa C9Aa H9A 120.3 . . ?
N2Aa C10Aa H10A 115.7 . . ?
C9Aa C10Aa H10A 115.7 . . ?
C10Aa N2Aa C11A 113.8(19) . . ?
N2Aa C11Aa H11A 119.4 . . ?
C12Aa C11Aa H11A 119.4 . . ?
C9Aa C8Aa C12A 116.4(15) . . ?
N2Aa C11Aa C12A 121.2(14) . . ?
C11Aa C12Aa H12A 120.0 . . ?
C8Aa C12Aa H12A 120.0 . . ?
N1Bb Cd01 N1C 90.7(12) . . ?
N1Bb Cd01 O1D 89.1(15) . . ?
N2Bb Cd01 O2D 98(2) 1_554 . ?
N1Aa Cd01 O2D 91.3(3) . . ?
N1Bb Cd01 O2D 82.8(11) . . ?
N2Aa Cd01 O2D 94.2(7) 1_554 . ?
N1Bb Cd01 O4D 94.0(7) . 1_655 ?
C3Bb C2Bb C1B 119(2) . . ?
C2Bb C1Bb H1B 118.8 . . ?
N1Bb C1Bb H1B 118.8 . . ?
C4Bb C3Bb C2B 114.7(19) . . ?
N1Bb C1Bb C2B 122(2) . . ?
C1Bb C2Bb H2B 120.5 . . ?
C3Bb C2Bb H2B 120.5 . . ?
C7Bb C6Bb C3B 109(3) . . ?
N1Bb C5Bb C4B 122(2) . . ?
C5Bb C4Bb H4B 119.1 . . ?
C3Bb C4Bb H4B 119.1 . . ?
C1Bb N1Bb C5B 114(2) . . ?
C3Bb C4Bb C5B 122(2) . . ?
N1Bb C5Bb H5B 119.2 . . ?
C4Bb C5Bb H5B 119.2 . . ?
C2Bb C3Bb C6B 124(3) . . ?
C4Bb C3Bb C6B 120(3) . . ?
C3Bb C6Bb H6BA 109.8 . . ?
C7Bb C6Bb H6BA 109.8 . . ?
H6BAb C6Bb H6BB 108.3 . . ?
C3Bb C6Bb H6BB 109.8 . . ?
C7Bb C6Bb H6BB 109.8 . . ?
C9Bb C8Bb C7B 121(4) . . ?
C11Bb C8Bb C7B 121(4) . . ?
C8Bb C7Bb H7BA 108.9 . . ?
C6Bb C7Bb H7BA 108.9 . . ?
C8Bb C7Bb H7BB 108.9 . . ?
H7BAb C7Bb H7BB 107.7 . . ?
C6Bb C7Bb H7BB 108.9 . . ?
N1Bb Cd01 N2B 177.5(18) . 1_554 ?
C6Bb C7Bb C8B 113(4) . . ?
C11Bb C8Bb C9B 114(5) . . ?
N2Bb C10Bb C9B 112(5) . . ?
C10Bb C9Bb H9B 120.9 . . ?
C8Bb C9Bb H9B 120.9 . . ?
C8Bb C9Bb C10B 118(4) . . ?
C12Bb N2Bb C10B 118(6) . . ?
N2Bb C10Bb H10B 124.1 . . ?
C9Bb C10Bb H10B 124.1 . . ?
N2Bb C12Bb C11B 127(5) . . ?
C12Bb C11Bb H11B 119.3 . . ?
C8Bb C11Bb H11B 119.3 . . ?
C8Bb C11Bb C12B 121(5) . . ?
C11Bb C12Bb H12B 116.6 . . ?
N2Bb C12Bb H12B 116.6 . . ?
O1S1a C1S1a N1S1 125(5) . . ?
N1S1a C1S1a H1S1 117.7 . . ?
O1S1a C1S1a H1S1 117.7 . . ?
C1S1a N1S1a C2S1 116(2) . . ?
N1S1a C2S1a H2SA 109.5 . . ?
N1S1a C2S1a H2SB 109.5 . . ?
H2SAa C2S1a H2SB 109.5 . . ?
H2SAa C2S1a H2SC 109.5 . . ?
H2SBa C2S1a H2SC 109.5 . . ?
N1S1a C2S1a H2SC 109.5 . . ?
C2S1a N1S1a C3S1 133(3) . . ?
C1S1a N1S1a C3S1 110(3) . . ?
C5D C6D C1D 119.1(4) . . ?
C5D C6D H6D 120.5 . . ?
O1D C7D C1D 116.7(5) . . ?
N1S1a C3S1a H3SA 109.5 . . ?
N1S1a C3S1a H3SB 109.5 . . ?
H3SAa C3S1a H3SB 109.5 . . ?
H3SBa C3S1a H3SC 109.5 . . ?
O2D C7D O1D 123.7(5) . . ?
O2D C7D C1D 119.6(5) . . ?
O3D C8D C3D 118.5(5) . . ?
N1S1a C3S1a H3SC 109.5 . . ?
O4D C8D O3D 124.6(5) . . ?
H3SAa C3S1a H3SC 109.5 . . ?
O4D C8D C3D 116.9(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
C5Aa N1Aa C1Aa C2Aa -6(2) . . . . ?
Cd01 N1Aa C1Aa C2Aa 172.4(13) . . . . ?
N1Aa C1Aa C2Aa C3Aa 1(3) . . . . ?
C1Aa C2Aa C3Aa C4Aa 7(2) . . . . ?
C1Aa C2Aa C3Aa C6Aa -173.7(14) . . . . ?
C2Aa C3Aa C4Aa C5Aa -9(2) . . . . ?
C6Aa C3Aa C4Aa C5Aa 171.9(14) . . . . ?
C1Aa N1Aa C5Aa C4Aa 4(2) . . . . ?
Cd01 N1Aa C5Aa C4Aa -174.2(13) . . . . ?
C3Aa C4Aa C5Aa N1Aa 3(3) . . . . ?
C4Aa C3Aa C6Aa C7Aa -83.3(19) . . . . ?
C2Aa C3Aa C6Aa C7Aa 97.3(16) . . . . ?
C3Aa C6Aa C7Aa C8Aa 170.4(12) . . . . ?
C6Aa C7Aa C8Aa C9Aa 105(2) . . . . ?
C6Aa C7Aa C8Aa C12Aa -71(2) . . . . ?
C12Aa C8Aa C9Aa C10Aa -7(3) . . . . ?
C7Aa C8Aa C9Aa C10Aa 178(2) . . . . ?
C8Aa C9Aa C10Aa N2Aa 4(4) . . . . ?
C11Aa N2Aa C10Aa C9Aa 3(4) . . . . ?
Cd01 N2Aa C10Aa C9Aa 166(2) 1_556 . . . ?
C10Aa N2Aa C11Aa C12Aa -6(3) . . . . ?
Cd01 N2Aa C11Aa C12Aa -170.1(12) 1_556 . . . ?
N2Aa C11Aa C12Aa C8Aa 3(2) . . . . ?
C9Aa C8Aa C12Aa C11Aa 4(2) . . . . ?
C7Aa C8Aa C12Aa C11Aa 179.2(13) . . . . ?
C5C N1C C1C C2C -0.6(10) . . . . ?
Cd01 N1C C1C C2C 177.0(6) . . . . ?
N1C C1C C2C C3C 0.7(11) . . . . ?
C1C C2C C3C C4C -0.5(10) . . . . ?
C1C C2C C3C C6C -178.8(6) . . . . ?
C2C C3C C4C C5C 0.2(10) . . . . ?
C6C C3C C4C C5C 178.7(6) . . . . ?
C1C N1C C5C C4C 0.3(10) . . . . ?
Cd01 N1C C5C C4C -177.4(5) . . . . ?
C3C C4C C5C N1C -0.1(11) . . . . ?
C4C C3C C6C C6C 177.4(6) . . . 2_655 ?
C2C C3C C6C C6C -4.4(9) . . . 2_655 ?
C6D C1D C2D C3D 1.1(8) . . . . ?
C7D C1D C2D C3D -178.7(5) . . . . ?
C1D C2D C3D C4D -0.8(8) . . . . ?
C1D C2D C3D C8D 178.5(5) . . . . ?
C2D C3D C4D C5D 0.2(8) . . . . ?
C8D C3D C4D C5D -179.1(5) . . . . ?
C3D C4D C5D C6D 0.0(8) . . . . ?
C3D C4D C5D N1D 179.2(5) . . . . ?
O5D N1D C5D C6D 175.6(7) . . . . ?
O6D N1D C5D C6D -4.1(10) . . . . ?
O5D N1D C5D C4D -3.7(10) . . . . ?
O6D N1D C5D C4D 176.7(7) . . . . ?
C4D C5D C6D C1D 0.3(9) . . . . ?
N1D C5D C6D C1D -178.9(5) . . . . ?
C2D C1D C6D C5D -0.8(8) . . . . ?
C7D C1D C6D C5D 179.0(5) . . . . ?
Cd01 O2D C7D O1D 2.7(7) . . . . ?
Cd01 O2D C7D C1D -177.0(5) . . . . ?
Cd01 O1D C7D O2D -3.0(8) . . . . ?
Cd01 O1D C7D C1D 176.7(4) . . . . ?
C6D C1D C7D O2D 171.0(6) . . . . ?
C2D C1D C7D O2D -9.2(9) . . . . ?
C6D C1D C7D O1D -8.7(8) . . . . ?
C2D C1D C7D O1D 171.1(5) . . . . ?
Cd01 O4D C8D O3D 3.0(7) 1_455 . . . ?
Cd01 O4D C8D C3D -177.3(4) 1_455 . . . ?
C2D C3D C8D O4D -173.4(5) . . . . ?
C4D C3D C8D O4D 5.9(7) . . . . ?
C2D C3D C8D O3D 6.3(8) . . . . ?
C4D C3D C8D O3D -174.4(5) . . . . ?
C5Bb N1Bb C1Bb C2Bb -32(8) . . . . ?
Cd01 N1Bb C1Bb C2Bb 174(4) . . . . ?
N1Bb C1Bb C2Bb C3Bb 22(8) . . . . ?
C1Bb C2Bb C3Bb C4Bb 0(8) . . . . ?
C1Bb C2Bb C3Bb C6Bb 170(5) . . . . ?
C2Bb C3Bb C4Bb C5Bb -9(8) . . . . ?
C6Bb C3Bb C4Bb C5Bb -179(4) . . . . ?
C1Bb N1Bb C5Bb C4Bb 22(8) . . . . ?
Cd01 N1Bb C5Bb C4Bb 176(4) . . . . ?
C3Bb C4Bb C5Bb N1Bb -2(8) . . . . ?
C4Bb C3Bb C6Bb C7Bb -53(7) . . . . ?
C2Bb C3Bb C6Bb C7Bb 137(5) . . . . ?
C3Bb C6Bb C7Bb C8Bb -174(3) . . . . ?
C6Bb C7Bb C8Bb C11Bb -92(7) . . . . ?
C6Bb C7Bb C8Bb C9Bb 113(6) . . . . ?
C11Bb C8Bb C9Bb C10Bb 25(8) . . . . ?
C7Bb C8Bb C9Bb C10Bb -178(5) . . . . ?
C12Bb N2Bb C10Bb C9Bb -20(10) . . . . ?
Cd01 N2Bb C10Bb C9Bb -179(4) 1_556 . . . ?
C8Bb C9Bb C10Bb N2Bb -6(8) . . . . ?
C9Bb C8Bb C11Bb C12Bb -20(8) . . . . ?
C7Bb C8Bb C11Bb C12Bb -178(4) . . . . ?
C10Bb N2Bb C12Bb C11Bb 30(10) . . . . ?
Cd01 N2Bb C12Bb C11Bb -176(3) 1_556 . . . ?
C8Bb C11Bb C12Bb N2Bb -8(8) . . . . ?
C2S1a N1S1a C1S1a O1S1a 10(6) . . . . ?
C3S1a N1S1a C1S1a O1S1a -179(5) . . . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_104k
_database_code_depnum_ccdc_archive 'CCDC 1522204'
_audit_update_record             
;
2016-12-12 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_audit_creation_date             2016-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 Cd N4 O6, 0.62(C3 H7 N O)'
_chemical_formula_sum            'C27.86 H25.34 Cd N4.62 O6.62'
_chemical_formula_weight         643.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2340(5)
_cell_length_b                   10.8368(6)
_cell_length_c                   13.8265(7)
_cell_angle_alpha                100.7670(10)
_cell_angle_beta                 102.2560(10)
_cell_angle_gamma                108.8430(10)
_cell_volume                     1363.02(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6876
_cell_measurement_temperature    104.15
_cell_measurement_theta_max      27.064
_cell_measurement_theta_min      3.000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1047 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.6468.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          1.22
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17010
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.655
_diffrn_reflns_theta_min         1.568
_diffrn_ambient_temperature      104.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8177
_reflns_number_total             8338
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.626
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         8338
_refine_ls_number_restraints     652
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+2.6870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O1S1 \\sim N1S1 \\sim C1S1 \\sim C2S1 \\sim C3S1: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
N2A \\sim C10A \\sim C9A \\sim C8A \\sim C12A \\sim C11A \\sim N2B \\sim C10B
\\sim C9B \\sim C8B \\sim C12B \\sim C11B \\sim C6A \\sim C7A \\sim C6B \\sim
C7B \\sim C2A \\sim C3A \\sim C4A \\sim C2B \\sim C3B \\sim C4B \\sim N1A \\sim
C1A \\sim C5A \\sim N1B \\sim C1B \\sim C5B: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 O1S1, N1S1, C1S1, C2S1, C3S1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7A, N2A, C10A, C9A, C8A, C12A, C11A, C7B, N2B, C10B, C9B, C8B, C12B, C11B,
 C3A, C6A, C3B, C6B, N1A, C1A, C2A, C4A, C5A, N1B, C1B, C2B, C4B, C5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{N1A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N2A, C10A, C9A, C8A, C12A, C11A}
{N1B, C1B, C2B, C3B, C4B, C5B} sigma for 1-2: 0.02, 1-3: 0.04
as
{N2B, C10B, C9B, C8B, C12B, C11B}
5. Others
 Sof(N1B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=
 Sof(N2B)=Sof(C10B)=Sof(H10B)=Sof(C9B)=Sof(H9B)=Sof(C8B)=Sof(C12B)=Sof(H12B)=
 Sof(C11B)=Sof(H11B)=1-FVAR(1)
 Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=
 Sof(N2A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(C12A)=Sof(H12A)=
 Sof(C11A)=Sof(H11A)=FVAR(1)
 Sof(O1S1)=Sof(N1S1)=Sof(C1S1)=Sof(H1S1)=Sof(C2S1)=Sof(H2SA)=Sof(H2SB)=
 Sof(H2SC)=Sof(C3S1)=Sof(H3SA)=Sof(H3SB)=Sof(H3SC)=FVAR(2)
6.a Free rotating group:
 O1S1(N1S1,C1S1,C2S1,C3S1,N1B,C1B,C2B,C3B,C4B,C5B,C6B,C7B,N2B,C10B,C9B,C8B,
 C12B,C11B)
6.b Secondary CH2 refined with riding coordinates:
 C6A(H6AA,H6AB), C7A(H7AA,H7AB), C6C(H6CA,H6CB), C6B(H6BA,H6BB), C7B(H7BA,H7BB)
6.c Me refined with riding coordinates:
 C3S1(H3SA,H3SB,H3SC)
6.d Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A), C10A(H10A), C9A(H9A), C12A(H12A),
 C11A(H11A), C1C(H1C), C2C(H2C), C4C(H4C), C5C(H5C), C2D(H2D), C4D(H4D),
 C6D(H6D), C1S1(H1S1), C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), C10B(H10B),
 C9B(H9B), C12B(H12B), C11B(H11B)
6.e Idealised Me refined as rotating group:
 C2S1(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.86212(2) 0.71038(2) 0.17618(2) 0.01044(6) Uani 1 1 d . . . . .
N1A N 0.9282(7) 0.7275(7) 0.3533(4) 0.0186(10) Uani 0.609(8) 1 d D U P A 1
C1A C 0.9939(12) 0.8432(8) 0.4260(6) 0.063(3) Uani 0.609(8) 1 d D U P A 1
H1A H 1.027741 0.923909 0.405571 0.075 Uiso 0.609(8) 1 calc R . P A 1
C2A C 1.0174(11) 0.8554(7) 0.5318(5) 0.058(3) Uani 0.609(8) 1 d D U P A 1
H2A H 1.066281 0.942183 0.580238 0.070 Uiso 0.609(8) 1 calc R . P A 1
C3A C 0.9701(7) 0.7424(7) 0.5650(4) 0.0248(12) Uani 0.609(8) 1 d D U P A 1
C4A C 0.9121(8) 0.6188(6) 0.4902(4) 0.0360(14) Uani 0.609(8) 1 d D U P A 1
H4A H 0.885001 0.536595 0.509568 0.043 Uiso 0.609(8) 1 calc R . P A 1
C5A C 0.8937(7) 0.6151(5) 0.3867(4) 0.0311(12) Uani 0.609(8) 1 d D U P A 1
H5A H 0.854815 0.529046 0.337213 0.037 Uiso 0.609(8) 1 calc R . P A 1
C6A C 0.9775(7) 0.7467(8) 0.6752(5) 0.0301(15) Uani 0.609(8) 1 d . U P A 1
H6AA H 1.051230 0.834493 0.720597 0.036 Uiso 0.609(8) 1 calc R . P A 1
H6AB H 1.007317 0.673424 0.692829 0.036 Uiso 0.609(8) 1 calc R . P A 1
C7A C 0.8339(8) 0.7299(11) 0.6939(5) 0.031(2) Uani 0.609(8) 1 d . U P A 1
H7AA H 0.808952 0.807758 0.681646 0.037 Uiso 0.609(8) 1 calc R . P A 1
H7AB H 0.759162 0.646640 0.643349 0.037 Uiso 0.609(8) 1 calc R . P A 1
N2A N 0.8299(8) 0.7110(10) 1.0021(4) 0.017(2) Uani 0.609(8) 1 d D U P A 1
C10A C 0.8579(9) 0.8257(10) 0.9739(6) 0.0177(16) Uani 0.609(8) 1 d D U P A 1
H10A H 0.877350 0.906529 1.024954 0.021 Uiso 0.609(8) 1 calc R . P A 1
C9A C 0.8610(9) 0.8365(10) 0.8752(6) 0.0199(15) Uani 0.609(8) 1 d D U P A 1
H9A H 0.884025 0.922456 0.861453 0.024 Uiso 0.609(8) 1 calc R . P A 1
C8A C 0.8301(7) 0.7210(10) 0.7978(5) 0.0196(15) Uani 0.609(8) 1 d D U P A 1
C12A C 0.8115(10) 0.6021(9) 0.8267(5) 0.0203(11) Uani 0.609(8) 1 d D U P A 1
H12A H 0.798005 0.521805 0.777312 0.024 Uiso 0.609(8) 1 calc R . P A 1
C11A C 0.8124(11) 0.5984(9) 0.9267(5) 0.0158(11) Uani 0.609(8) 1 d D U P A 1
H11A H 0.800536 0.515407 0.943979 0.019 Uiso 0.609(8) 1 calc R . P A 1
N1C N 0.7596(2) 0.4731(2) 0.12437(16) 0.0147(3) Uani 1 1 d . . . . .
C1C C 0.6181(3) 0.4039(2) 0.1033(2) 0.0193(4) Uani 1 1 d . . . . .
H1C H 0.557896 0.452902 0.113629 0.023 Uiso 1 1 calc R . . . .
C2C C 0.5544(3) 0.2624(2) 0.0666(2) 0.0193(5) Uani 1 1 d . . . . .
H2C H 0.453292 0.217316 0.053207 0.023 Uiso 1 1 calc R . . . .
C3C C 0.6392(2) 0.1882(2) 0.04975(17) 0.0126(4) Uani 1 1 d . . . . .
C4C C 0.7866(3) 0.2612(2) 0.0725(2) 0.0172(4) Uani 1 1 d . . . . .
H4C H 0.849310 0.214771 0.063087 0.021 Uiso 1 1 calc R . . . .
C5C C 0.8423(3) 0.4016(2) 0.1091(2) 0.0174(4) Uani 1 1 d . . . . .
H5C H 0.943271 0.449129 0.123881 0.021 Uiso 1 1 calc R . . . .
C6C C 0.5805(2) 0.0356(2) 0.00800(18) 0.0137(4) Uani 1 1 d . . . . .
H6CA H 0.633770 -0.001015 0.055997 0.016 Uiso 1 1 calc R . . . .
H6CB H 0.600313 0.012930 -0.058738 0.016 Uiso 1 1 calc R . . . .
O1D O 0.7800(2) 0.8883(2) 0.20064(17) 0.0217(4) Uani 1 1 d . . . . .
O2D O 0.6112(2) 0.6892(2) 0.18309(18) 0.0242(4) Uani 1 1 d . . . . .
O3D O 0.1094(2) 0.6820(2) 0.17974(18) 0.0261(4) Uani 1 1 d . . . . .
O4D O 0.08477(18) 0.88086(19) 0.21067(15) 0.0185(3) Uani 1 1 d . . . . .
O5D O 0.5039(2) 1.3022(2) 0.3292(2) 0.0318(5) Uani 1 1 d . . . . .
O6D O 0.7158(2) 1.3010(2) 0.3327(2) 0.0311(5) Uani 1 1 d . . . . .
N1D N 0.5854(2) 1.2432(2) 0.31657(18) 0.0196(4) Uani 1 1 d . . . . .
C1D C 0.5568(2) 0.8874(2) 0.22252(17) 0.0133(4) Uani 1 1 d . . . . .
C2D C 0.6146(2) 1.0282(2) 0.25881(17) 0.0133(4) Uani 1 1 d . . . . .
H2D H 0.714248 1.077931 0.269632 0.016 Uiso 1 1 calc R . . . .
C3D C 0.5241(2) 1.0943(2) 0.27880(18) 0.0138(4) Uani 1 1 d . . . . .
C4D C 0.3775(2) 1.0254(2) 0.26243(17) 0.0137(4) Uani 1 1 d . . . . .
H4D H 0.317640 1.073436 0.276496 0.016 Uiso 1 1 calc R . . . .
C5D C 0.3201(2) 0.8846(2) 0.22498(17) 0.0135(4) Uani 1 1 d . . . . .
C6D C 0.4100(2) 0.8155(2) 0.20633(18) 0.0137(4) Uani 1 1 d . . . . .
H6D H 0.371237 0.719222 0.182551 0.016 Uiso 1 1 calc R . . . .
C7D C 0.6556(3) 0.8157(2) 0.20025(18) 0.0158(4) Uani 1 1 d . . . . .
C8D C 0.1596(2) 0.8090(3) 0.20361(18) 0.0154(4) Uani 1 1 d . . . . .
O1S1 O 0.2511(4) 0.6262(7) 0.3971(5) 0.227(9) Uiso 0.624(9) 1 d . U P B 1
N1S1 N 0.4964(4) 0.7357(5) 0.4327(3) 0.070(2) Uiso 0.624(9) 1 d G U P B 1
C1S1 C 0.3603(5) 0.7284(7) 0.4307(4) 0.061(2) Uiso 0.624(9) 1 d G U P B 1
H1S1 H 0.349823 0.810652 0.458122 0.073 Uiso 0.624(9) 1 calc R . P B 1
C2S1 C 0.5219(4) 0.6147(4) 0.3923(3) 0.087(3) Uiso 0.624(9) 1 d G U P B 1
H2SA H 0.487961 0.547464 0.429151 0.131 Uiso 0.624(9) 1 calc GR . P B 1
H2SB H 0.625522 0.638143 0.401831 0.131 Uiso 0.624(9) 1 calc GR . P B 1
H2SC H 0.469467 0.576700 0.318796 0.131 Uiso 0.624(9) 1 calc GR . P B 1
C3S1 C 0.6200(5) 0.8631(4) 0.4745(4) 0.139(7) Uiso 0.624(9) 1 d G U P B 1
H3SA H 0.707584 0.847457 0.468987 0.209 Uiso 0.624(9) 1 calc R . P B 1
H3SB H 0.606178 0.927238 0.435765 0.209 Uiso 0.624(9) 1 calc R . P B 1
H3SC H 0.629766 0.900693 0.547049 0.209 Uiso 0.624(9) 1 calc R . P B 1
N1B N 0.8995(5) 0.7031(6) 0.3471(3) 0.021(2) Uani 0.391(8) 1 d DG U P A 2
C1B C 1.0135(4) 0.8003(7) 0.4198(4) 0.039(3) Uani 0.391(8) 1 d DG U P A 2
H1B H 1.079920 0.869449 0.401536 0.047 Uiso 0.391(8) 1 calc R . P A 2
C2B C 1.0341(4) 0.7991(6) 0.5232(4) 0.050(3) Uani 0.391(8) 1 d DG U P A 2
H2B H 1.115493 0.867080 0.575006 0.060 Uiso 0.391(8) 1 calc R . P A 2
C3B C 0.9376(4) 0.7006(5) 0.5495(3) 0.025(2) Uani 0.391(8) 1 d DG U P A 2
C4B C 0.8159(5) 0.6106(4) 0.4721(3) 0.052(3) Uani 0.391(8) 1 d DG U P A 2
H4B H 0.742764 0.544023 0.487529 0.062 Uiso 0.391(8) 1 calc R . P A 2
C5B C 0.8013(5) 0.6184(5) 0.3708(3) 0.053(4) Uani 0.391(8) 1 d DG U P A 2
H5B H 0.715625 0.558714 0.318290 0.063 Uiso 0.391(8) 1 calc R . P A 2
C6B C 0.9459(5) 0.6958(7) 0.6603(3) 0.036(3) Uani 0.391(8) 1 d G U P A 2
H6BA H 0.926199 0.601644 0.664571 0.044 Uiso 0.391(8) 1 calc R . P A 2
H6BB H 1.044143 0.753793 0.706038 0.044 Uiso 0.391(8) 1 calc R . P A 2
C7B C 0.8357(5) 0.7454(6) 0.6953(3) 0.021(3) Uani 0.391(8) 1 d G U P A 2
H7BA H 0.738667 0.690265 0.646445 0.026 Uiso 0.391(8) 1 calc R . P A 2
H7BB H 0.858647 0.840647 0.693111 0.026 Uiso 0.391(8) 1 calc R . P A 2
N2B N 0.8230(10) 0.7031(14) 0.9988(4) 0.014(3) Uani 0.391(8) 1 d DG U P A 2
C10B C 0.8504(10) 0.8291(13) 0.9838(3) 0.011(2) Uani 0.391(8) 1 d DG U P A 2
H10B H 0.866567 0.904463 1.038966 0.013 Uiso 0.391(8) 1 calc R . P A 2
C9B C 0.8545(8) 0.8458(10) 0.8871(3) 0.011(2) Uani 0.391(8) 1 d DG U P A 2
H9B H 0.872886 0.932924 0.876052 0.013 Uiso 0.391(8) 1 calc R . P A 2
C8B C 0.8319(7) 0.7369(9) 0.8074(3) 0.018(3) Uani 0.391(8) 1 d DG U P A 2
C12B C 0.7840(8) 0.6074(10) 0.8229(4) 0.025(3) Uani 0.391(8) 1 d DG U P A 2
H12B H 0.753662 0.528151 0.767464 0.030 Uiso 0.391(8) 1 calc R . P A 2
C11B C 0.7820(10) 0.5983(12) 0.9216(5) 0.020(3) Uani 0.391(8) 1 d DG U P A 2
H11B H 0.748969 0.510897 0.932531 0.024 Uiso 0.391(8) 1 calc R . 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
N2Bb Cd01 2.382(3) 1_556 ?
N2Aa Cd01 2.361(5) 1_556 ?
Cd01 N1A 2.352(5) . ?
N1Aa C1A 1.316(8) . ?
C1Aa H1A 0.9500 . ?
C1Aa C2A 1.404(9) . ?
C2Aa H2A 0.9500 . ?
C2Aa C3A 1.366(8) . ?
C3Aa C4A 1.387(8) . ?
C4Aa H4A 0.9500 . ?
N1Aa C5A 1.352(7) . ?
C4Aa C5A 1.394(6) . ?
C5Aa H5A 0.9500 . ?
C3Aa C6A 1.501(8) . ?
C6Aa H6AA 0.9900 . ?
C6Aa H6AB 0.9900 . ?
C6Aa C7A 1.505(8) . ?
C7Aa H7AA 0.9900 . ?
C7Aa H7AB 0.9900 . ?
Cd01 N2A 2.361(5) 1_554 ?
N2Aa C10A 1.333(7) . ?
C10Aa H10A 0.9500 . ?
C10Aa C9A 1.396(8) . ?
C9Aa H9A 0.9500 . ?
C7Aa C8A 1.465(8) . ?
C9Aa C8A 1.384(9) . ?
C8Aa C12A 1.387(8) . ?
C12Aa H12A 0.9500 . ?
C12Aa C11A 1.389(7) . ?
N2Aa C11A 1.383(7) . ?
C11Aa H11A 0.9500 . ?
Cd01 N1C 2.3401(19) . ?
Cd01 O1D 2.3371(18) . ?
Cd01 O2D 2.528(2) . ?
Cd01 O3D 2.637(2) 1_655 ?
Cd01 O4D 2.3071(18) 1_655 ?
Cd01 C7D 2.756(2) . ?
O1S1a C1S1 1.2165 . ?
N1S1a C1S1 1.3630 . ?
C1S1a H1S1 0.9500 . ?
N1S1a C2S1 1.4528 . ?
C2S1a H2SA 0.9800 . ?
C2S1a H2SB 0.9800 . ?
C2S1a H2SC 0.9800 . ?
N1S1a C3S1 1.4502 . ?
C3S1a H3SA 0.9800 . ?
C3S1a H3SB 0.9800 . ?
C3S1a H3SC 0.9800 . ?
Cd01 N1B 2.332(4) . ?
N1Bb C1B 1.3395 . ?
C1Bb H1B 0.9500 . ?
C1Bb C2B 1.4025 . ?
C2Bb H2B 0.9500 . ?
C2Bb C3B 1.3653 . ?
C3Bb C4B 1.3814 . ?
C4Bb H4B 0.9500 . ?
N1Bb C5B 1.2722 . ?
C4Bb C5B 1.3972 . ?
C5Bb H5B 0.9500 . ?
C3Bb C6B 1.5278 . ?
C6Bb H6BA 0.9900 . ?
C6Bb H6BB 0.9900 . ?
C6Bb C7B 1.5228 . ?
C7Bb H7BA 0.9900 . ?
C7Bb H7BB 0.9900 . ?
Cd01 N2B 2.382(4) 1_554 ?
N2Bb C10B 1.3666 . ?
C10Bb H10B 0.9500 . ?
C10Bb C9B 1.3893 . ?
C9Bb H9B 0.9500 . ?
C9Bb C8B 1.3757 . ?
C7Bb C8B 1.5778 . ?
C8Bb C12B 1.4024 . ?
C12Bb H12B 0.9500 . ?
N2Bb C11B 1.2858 . ?
C12Bb C11B 1.3911 . ?
C11Bb H11B 0.9500 . ?
N1C C1C 1.336(3) . ?
N1C C5C 1.341(3) . ?
C1C H1C 0.9500 . ?
C1C C2C 1.398(3) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.386(3) . ?
C3C C4C 1.390(3) . ?
C3C C6C 1.511(3) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.388(3) . ?
C5C H5C 0.9500 . ?
C6C C6C 1.523(4) 2_655 ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
O1D C7D 1.260(3) . ?
O2D C7D 1.254(3) . ?
O3D Cd01 2.637(2) 1_455 ?
O3D C8D 1.253(3) . ?
O4D Cd01 2.3071(18) 1_455 ?
O4D C8D 1.262(3) . ?
O5D N1D 1.224(3) . ?
O6D N1D 1.227(3) . ?
N1D C3D 1.470(3) . ?
C1D C2D 1.391(3) . ?
C1D C6D 1.397(3) . ?
C1D C7D 1.506(3) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.383(3) . ?
C3D C4D 1.388(3) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.393(3) . ?
C5D C6D 1.396(3) . ?
C5D C8D 1.513(3) . ?
C6D H6D 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
N1C Cd01 N1A 94.87(17) . . ?
C5Bb N1Bb Cd01 119.04(19) . . ?
N1C Cd01 N2A 89.6(3) . 1_554 ?
C5Aa N1Aa Cd01 120.5(4) . . ?
N1C Cd01 O2D 83.69(7) . . ?
C1Bb N1Bb Cd01 119.2(2) . . ?
C10Bb N2Bb Cd01 112.0(4) . 1_556 ?
C10Aa N2Aa Cd01 121.9(5) . 1_556 ?
C11Aa N2Aa Cd01 121.7(5) . 1_556 ?
C11Bb N2Bb Cd01 127.7(4) . 1_556 ?
N1C Cd01 O3D 85.56(7) . 1_655 ?
N1C Cd01 C7D 110.52(7) . . ?
N1C Cd01 N2B 87.7(3) . 1_554 ?
O1D Cd01 N1A 92.69(16) . . ?
O1D Cd01 N2A 88.5(2) . 1_554 ?
O1D Cd01 N1C 136.94(7) . . ?
C1Aa N1Aa Cd01 124.1(5) . . ?
C3Aa C2Aa C1A 120.0(6) . . ?
C2Aa C1Aa H1A 117.8 . . ?
N1Aa C1Aa H1A 117.8 . . ?
N1Aa C1Aa C2A 124.4(7) . . ?
C3Aa C2Aa H2A 120.0 . . ?
C1Aa C2Aa H2A 120.0 . . ?
N1Aa C5Aa C4A 123.4(5) . . ?
C2Aa C3Aa C4A 116.3(5) . . ?
C5Aa C4Aa H4A 120.0 . . ?
C3Aa C4Aa H4A 120.0 . . ?
C3Aa C4Aa C5A 120.1(5) . . ?
O1D Cd01 O2D 54.06(6) . . ?
O1D Cd01 O3D 137.36(6) . 1_655 ?
O1D Cd01 C7D 27.08(7) . . ?
O1D Cd01 N2B 89.4(3) . 1_554 ?
C1Aa N1Aa C5A 115.4(5) . . ?
N1Aa C5Aa H5A 118.3 . . ?
C4Aa C5Aa H5A 118.3 . . ?
C4Aa C3Aa C6A 120.1(6) . . ?
C8Aa C7Aa C6A 114.1(5) . . ?
O2D Cd01 O3D 167.48(7) . 1_655 ?
O2D Cd01 C7D 27.01(7) . . ?
O3D Cd01 C7D 163.63(7) 1_655 . ?
O4D Cd01 N1A 85.80(17) 1_655 . ?
O4D Cd01 N2A 86.5(2) 1_655 1_554 ?
O4D Cd01 N1C 138.36(7) 1_655 . ?
O4D Cd01 O1D 84.42(7) 1_655 . ?
O4D Cd01 O2D 137.91(6) 1_655 . ?
O4D Cd01 O3D 52.94(6) 1_655 1_655 ?
O4D Cd01 C7D 111.11(7) 1_655 . ?
O4D Cd01 N1B 93.27(14) 1_655 . ?
O4D Cd01 N2B 88.4(3) 1_655 1_554 ?
C1C N1C Cd01 122.40(15) . . ?
C1C N1C C5C 117.4(2) . . ?
C5C N1C Cd01 120.08(16) . . ?
N1C C1C H1C 118.5 . . ?
N1C C1C C2C 122.9(2) . . ?
C2C C1C H1C 118.5 . . ?
C1C C2C H2C 120.1 . . ?
C3C C2C C1C 119.8(2) . . ?
C3C C2C H2C 120.1 . . ?
C2C C3C C4C 116.7(2) . . ?
C2Aa C3Aa C6A 123.7(6) . . ?
C3Aa C6Aa H6AA 109.4 . . ?
C7Aa C6Aa H6AA 109.4 . . ?
C3Aa C6Aa H6AB 109.4 . . ?
C7Aa C6Aa H6AB 109.4 . . ?
H6AAa C6Aa H6AB 108.0 . . ?
C12Aa C8Aa C7A 122.7(7) . . ?
C9Aa C8Aa C7A 120.4(6) . . ?
C3Aa C6Aa C7A 111.3(5) . . ?
C6Aa C7Aa H7AA 108.7 . . ?
C8Aa C7Aa H7AA 108.7 . . ?
C8Aa C7Aa H7AB 108.7 . . ?
C6Aa C7Aa H7AB 108.7 . . ?
H7AAa C7Aa H7AB 107.6 . . ?
N1Aa Cd01 N2A 172.1(3) . 1_554 ?
C8Aa C9Aa C10A 119.4(5) . . ?
N2Aa C10Aa H10A 117.4 . . ?
C9Aa C10Aa H10A 117.4 . . ?
N2Aa C10Aa C9A 125.2(6) . . ?
C8Aa C9Aa H9A 120.3 . . ?
C2C C3C C6C 123.9(2) . . ?
C4C C3C C6C 119.4(2) . . ?
C3C C4C H4C 119.9 . . ?
C5C C4C C3C 120.2(2) . . ?
C5C C4C H4C 119.9 . . ?
N1C C5C C4C 122.8(2) . . ?
N1C C5C H5C 118.6 . . ?
C4C C5C H5C 118.6 . . ?
C3C C6C C6C 115.3(2) . 2_655 ?
C3C C6C H6CA 108.4 . . ?
C3C C6C H6CB 108.4 . . ?
C6C C6C H6CA 108.4 2_655 . ?
C10Aa C9Aa H9A 120.3 . . ?
N2Aa C11Aa C12A 122.5(5) . . ?
C9Aa C8Aa C12A 116.5(5) . . ?
C8Aa C12Aa H12A 119.4 . . ?
C11Aa C12Aa H12A 119.4 . . ?
C8Aa C12Aa C11A 121.1(6) . . ?
C10Aa N2Aa C11A 114.9(5) . . ?
C12Aa C11Aa H11A 118.8 . . ?
N2Aa C11Aa H11A 118.8 . . ?
N1Bb Cd01 N1C 88.86(16) . . ?
N1Bb Cd01 O1D 94.06(15) . . ?
N2Bb Cd01 O2D 96.8(2) 1_554 . ?
N1Aa Cd01 O2D 89.21(17) . . ?
N2Aa Cd01 O2D 97.82(18) 1_554 . ?
N1Bb Cd01 O2D 84.09(12) . . ?
N2Aa Cd01 O3D 88.50(17) 1_554 1_655 ?
N1Bb Cd01 O3D 89.30(12) . 1_655 ?
N1Aa Cd01 O3D 85.32(16) . 1_655 ?
N2Bb Cd01 O3D 89.1(2) 1_554 1_655 ?
N1Aa Cd01 C7D 90.07(16) . . ?
N2Bb Cd01 C7D 94.5(2) 1_554 . ?
N1Bb Cd01 C7D 87.98(13) . . ?
N2Aa Cd01 C7D 94.52(18) 1_554 . ?
O1S1a C1S1a N1S1 126.0 . . ?
O1S1a C1S1a H1S1 117.0 . . ?
N1S1a C1S1a H1S1 117.0 . . ?
C3S1a N1S1a C2S1 117.7 . . ?
C1S1a N1S1a C2S1 120.5 . . ?
N1S1a C2S1a H2SA 109.5 . . ?
N1S1a C2S1a H2SB 109.5 . . ?
H2SAa C2S1a H2SB 109.5 . . ?
H2SAa C2S1a H2SC 109.5 . . ?
H2SBa C2S1a H2SC 109.5 . . ?
C6C C6C H6CB 108.4 2_655 . ?
H6CA C6C H6CB 107.5 . . ?
C7D O1D Cd01 95.33(15) . . ?
C7D O2D Cd01 86.72(15) . . ?
C8D O3D Cd01 83.79(15) . 1_455 ?
C8D O4D Cd01 98.85(15) . 1_455 ?
O5D N1D O6D 123.9(2) . . ?
O5D N1D C3D 118.5(2) . . ?
O6D N1D C3D 117.6(2) . . ?
C2D C1D C6D 120.1(2) . . ?
C2D C1D C7D 118.5(2) . . ?
C6D C1D C7D 121.4(2) . . ?
C1D C2D H2D 120.7 . . ?
C3D C2D C1D 118.7(2) . . ?
C3D C2D H2D 120.7 . . ?
C2D C3D N1D 118.5(2) . . ?
C2D C3D C4D 122.4(2) . . ?
C4D C3D N1D 119.1(2) . . ?
C3D C4D H4D 120.7 . . ?
C3D C4D C5D 118.7(2) . . ?
C5D C4D H4D 120.7 . . ?
C4D C5D C6D 119.9(2) . . ?
C4D C5D C8D 119.1(2) . . ?
C6D C5D C8D 121.0(2) . . ?
C1D C6D H6D 119.9 . . ?
C5D C6D C1D 120.2(2) . . ?
C5D C6D H6D 119.9 . . ?
O1D C7D Cd01 57.58(12) . . ?
O1D C7D C1D 117.1(2) . . ?
O2D C7D Cd01 66.27(13) . . ?
O2D C7D O1D 123.7(2) . . ?
O2D C7D C1D 119.1(2) . . ?
C1D C7D Cd01 173.31(17) . . ?
O3D C8D O4D 124.4(2) . . ?
O3D C8D C5D 119.4(2) . . ?
O4D C8D C5D 116.3(2) . . ?
N1S1a C2S1a H2SC 109.5 . . ?
C1S1a N1S1a C3S1 121.7 . . ?
N1S1a C3S1a H3SA 109.5 . . ?
N1S1a C3S1a H3SB 109.5 . . ?
H3SAa C3S1a H3SB 109.5 . . ?
H3SBa C3S1a H3SC 109.5 . . ?
N1S1a C3S1a H3SC 109.5 . . ?
H3SAa C3S1a H3SC 109.5 . . ?
C3Bb C2Bb C1B 120.2 . . ?
C5Bb N1Bb C1B 121.1 . . ?
C2Bb C1Bb H1B 120.2 . . ?
N1Bb C1Bb H1B 120.2 . . ?
N1Bb C1Bb C2B 119.5 . . ?
C1Bb C2Bb H2B 119.9 . . ?
C3Bb C2Bb H2B 119.9 . . ?
C7Bb C6Bb C3B 109.9 . . ?
N1Bb C5Bb C4B 121.9 . . ?
C2Bb C3Bb C4B 117.4 . . ?
C5Bb C4Bb H4B 120.3 . . ?
C3Bb C4Bb H4B 120.3 . . ?
C3Bb C4Bb C5B 119.3 . . ?
C4Bb C5Bb H5B 119.1 . . ?
N1Bb C5Bb H5B 119.1 . . ?
C2Bb C3Bb C6B 124.0 . . ?
C4Bb C3Bb C6B 118.1 . . ?
C7Bb C6Bb H6BA 109.7 . . ?
C3Bb C6Bb H6BA 109.7 . . ?
H6BAb C6Bb H6BB 108.2 . . ?
C7Bb C6Bb H6BB 109.7 . . ?
C3Bb C6Bb H6BB 109.7 . . ?
C9Bb C8Bb C7B 124.3 . . ?
C12Bb C8Bb C7B 117.5 . . ?
C8Bb C7Bb H7BA 108.9 . . ?
C6Bb C7Bb H7BA 108.9 . . ?
C8Bb C7Bb H7BB 108.9 . . ?
C6Bb C7Bb H7BB 108.9 . . ?
H7BAb C7Bb H7BB 107.8 . . ?
N1Bb Cd01 N2B 176.3(5) . 1_554 ?
C11Bb N2Bb C10B 120.3 . . ?
C8Bb C9Bb C10B 120.4 . . ?
C9Bb C10Bb H10B 120.3 . . ?
N2Bb C10Bb H10B 120.3 . . ?
N2Bb C10Bb C9B 119.3 . . ?
C10Bb C9Bb H9B 119.8 . . ?
C8Bb C9Bb H9B 119.8 . . ?
C6Bb C7Bb C8B 113.2 . . ?
C11Bb C12Bb C8B 118.2 . . ?
N2Bb C11Bb C12B 122.8 . . ?
C9Bb C8Bb C12B 117.6 . . ?
C8Bb C12Bb H12B 120.9 . . ?
C11Bb C12Bb H12B 120.9 . . ?
N2Bb C11Bb H11B 118.6 . . ?
C12Bb C11Bb H11B 118.6 . . ?

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
C5Aa N1Aa C1Aa C2Aa -5.6(16) . . . . ?
Cd01 N1Aa C1Aa C2Aa 171.6(9) . . . . ?
N1Aa C1Aa C2Aa C3Aa -0.4(18) . . . . ?
C1Aa C2Aa C3Aa C4Aa 5.9(14) . . . . ?
C1Aa C2Aa C3Aa C6Aa -173.8(9) . . . . ?
C2Aa C3Aa C4Aa C5Aa -5.3(11) . . . . ?
C6Aa C3Aa C4Aa C5Aa 174.4(6) . . . . ?
C1Aa N1Aa C5Aa C4Aa 6.1(12) . . . . ?
Cd01 N1Aa C5Aa C4Aa -171.1(5) . . . . ?
C3Aa C4Aa C5Aa N1Aa -0.8(11) . . . . ?
C2Aa C3Aa C6Aa C7Aa 99.9(9) . . . . ?
C4Aa C3Aa C6Aa C7Aa -79.8(9) . . . . ?
C3Aa C6Aa C7Aa C8Aa 174.8(7) . . . . ?
C11Aa N2Aa C10Aa C9Aa 4.3(9) . . . . ?
Cd01 N2Aa C10Aa C9Aa 170.6(5) 1_556 . . . ?
N2Aa C10Aa C9Aa C8Aa 1.4(10) . . . . ?
C10Aa C9Aa C8Aa C12Aa -6.1(9) . . . . ?
C10Aa C9Aa C8Aa C7Aa -179.4(5) . . . . ?
C6Aa C7Aa C8Aa C9Aa 92.1(9) . . . . ?
C6Aa C7Aa C8Aa C12Aa -80.8(10) . . . . ?
C9Aa C8Aa C12Aa C11Aa 5.1(11) . . . . ?
C7Aa C8Aa C12Aa C11Aa 178.2(7) . . . . ?
C10Aa N2Aa C11Aa C12Aa -5.4(11) . . . . ?
Cd01 N2Aa C11Aa C12Aa -171.7(6) 1_556 . . . ?
C8Aa C12Aa C11Aa N2Aa 0.8(12) . . . . ?
C5C N1C C1C C2C 0.0(4) . . . . ?
Cd01 N1C C1C C2C 176.2(2) . . . . ?
N1C C1C C2C C3C -0.6(4) . . . . ?
C1C C2C C3C C4C 0.9(4) . . . . ?
C1C C2C C3C C6C -178.5(2) . . . . ?
C2C C3C C4C C5C -0.8(4) . . . . ?
C6C C3C C4C C5C 178.8(2) . . . . ?
C1C N1C C5C C4C 0.2(4) . . . . ?
Cd01 N1C C5C C4C -176.1(2) . . . . ?
C3C C4C C5C N1C 0.2(4) . . . . ?
C2C C3C C6C C6C -4.3(4) . . . 2_655 ?
C4C C3C C6C C6C 176.2(2) . . . 2_655 ?
C6D C1D C2D C3D 0.4(3) . . . . ?
C7D C1D C2D C3D 179.7(2) . . . . ?
C1D C2D C3D C4D -1.0(4) . . . . ?
C1D C2D C3D N1D -179.6(2) . . . . ?
O5D N1D C3D C2D 176.3(2) . . . . ?
O6D N1D C3D C2D -3.1(4) . . . . ?
O5D N1D C3D C4D -2.4(4) . . . . ?
O6D N1D C3D C4D 178.3(2) . . . . ?
C2D C3D C4D C5D 0.3(4) . . . . ?
N1D C3D C4D C5D 178.9(2) . . . . ?
C3D C4D C5D C6D 1.1(3) . . . . ?
C3D C4D C5D C8D -178.0(2) . . . . ?
C4D C5D C6D C1D -1.7(3) . . . . ?
C8D C5D C6D C1D 177.4(2) . . . . ?
C2D C1D C6D C5D 1.0(3) . . . . ?
C7D C1D C6D C5D -178.3(2) . . . . ?
Cd01 O2D C7D O1D 4.0(3) . . . . ?
Cd01 O2D C7D C1D -175.6(2) . . . . ?
Cd01 O1D C7D O2D -4.3(3) . . . . ?
Cd01 O1D C7D C1D 175.29(18) . . . . ?
C2D C1D C7D O2D 169.0(2) . . . . ?
C6D C1D C7D O2D -11.8(4) . . . . ?
C2D C1D C7D O1D -10.6(3) . . . . ?
C6D C1D C7D O1D 168.6(2) . . . . ?
Cd01 O3D C8D O4D -2.2(2) 1_455 . . . ?
Cd01 O3D C8D C5D 178.4(2) 1_455 . . . ?
Cd01 O4D C8D O3D 2.5(3) 1_455 . . . ?
Cd01 O4D C8D C5D -178.08(16) 1_455 . . . ?
C4D C5D C8D O3D -173.0(2) . . . . ?
C6D C5D C8D O3D 7.9(3) . . . . ?
C4D C5D C8D O4D 7.6(3) . . . . ?
C6D C5D C8D O4D -171.5(2) . . . . ?
C3S1a N1S1a C1S1a O1S1a 180.0 . . . . ?
C2S1a N1S1a C1S1a O1S1a 0.0 . . . . ?
C5Bb N1Bb C1Bb C2Bb 7.6 . . . . ?
Cd01 N1Bb C1Bb C2Bb 177.9(2) . . . . ?
N1Bb C1Bb C2Bb C3Bb -0.8 . . . . ?
C1Bb C2Bb C3Bb C4Bb -4.7 . . . . ?
C1Bb C2Bb C3Bb C6Bb -176.2 . . . . ?
C2Bb C3Bb C4Bb C5Bb 4.0 . . . . ?
C6Bb C3Bb C4Bb C5Bb 176.0 . . . . ?
C1Bb N1Bb C5Bb C4Bb -8.5 . . . . ?
Cd01 N1Bb C5Bb C4Bb -178.8(2) . . . . ?
C3Bb C4Bb C5Bb N1Bb 2.6 . . . . ?
C2Bb C3Bb C6Bb C7Bb 102.5 . . . . ?
C4Bb C3Bb C6Bb C7Bb -68.9 . . . . ?
C3Bb C6Bb C7Bb C8Bb 177.2 . . . . ?
C11Bb N2Bb C10Bb C9Bb -9.4 . . . . ?
Cd01 N2Bb C10Bb C9Bb 170.2(3) 1_556 . . . ?
N2Bb C10Bb C9Bb C8Bb -0.4 . . . . ?
C10Bb C9Bb C8Bb C12Bb 9.4 . . . . ?
C10Bb C9Bb C8Bb C7Bb -179.4 . . . . ?
C6Bb C7Bb C8Bb C9Bb 122.5 . . . . ?
C6Bb C7Bb C8Bb C12Bb -66.2 . . . . ?
C9Bb C8Bb C12Bb C11Bb -9.1 . . . . ?
C7Bb C8Bb C12Bb C11Bb 179.1 . . . . ?
C10Bb N2Bb C11Bb C12Bb 9.9 . . . . ?
Cd01 N2Bb C11Bb C12Bb -169.7(3) 1_556 . . . ?
C8Bb C12Bb C11Bb N2Bb -0.5 . . . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_298k_sq
_database_code_depnum_ccdc_archive 'CCDC 1533237'
_audit_update_record             
;
2017-02-16 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 Cd N4 O6'
_chemical_formula_sum            'C26 H21 Cd N4 O6'
_chemical_formula_weight         597.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2700(10)
_cell_length_b                   10.9495(11)
_cell_length_c                   13.9134(13)
_cell_angle_alpha                101.807(2)
_cell_angle_beta                 100.473(2)
_cell_angle_gamma                109.366(2)
_cell_volume                     1391.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             602
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17445
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.849
_diffrn_reflns_theta_min         1.553
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8132
_reflns_number_total             8571
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    ?
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8571
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+0.2750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0570
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Same fragment restrains
{C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1B, C2B, C3B, C4B, C5B}
3. Others
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=
 Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C8B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=
 Sof(H12B)=Sof(N2B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C9B)=Sof(H9B)=Sof(C10B)=
 Sof(H10B)=Sof(N1B)=1-FVAR(1)
 Sof(N2A)=Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C6A)=
 Sof(H6AA)=Sof(H6AB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C6C(H6CA,H6CB), C6B(H6BA,H6BB), C6A(H6AA,H6AB), C7B(H7BA,H7BB)
4.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A), C9A(H9A), C10A(H10A), C11A(H11A),
 C12A(H12A), C1C(H1C), C2C(H2C), C4C(H4C), C5C(H5C), C2D(H2D), C4D(H4D),
 C6D(H6D), C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), C11B(H11B), C12B(H12B),
 C9B(H9B), C10B(H10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.86144(2) 0.70894(2) 0.17613(2) 0.02229(3) Uani 1 1 d . . . . .
N2A N 0.8184(11) 0.7090(12) 1.0034(10) 0.0232(11) Uani 0.552(13) 1 d . . P A 1
N1A N 0.9087(15) 0.7094(14) 0.3480(9) 0.049(3) Uani 0.552(13) 1 d . . P A 1
C1A C 0.9920(10) 0.8323(5) 0.4243(5) 0.066(2) Uani 0.552(13) 1 d D . P A 1
H1A H 1.033329 0.909427 0.404761 0.079 Uiso 0.552(13) 1 calc R . P A 1
C2A C 1.0144(10) 0.8420(6) 0.5281(5) 0.071(3) Uani 0.552(13) 1 d D . P A 1
H2A H 1.067545 0.926064 0.575270 0.085 Uiso 0.552(13) 1 calc R . P A 1
C3A C 0.9624(9) 0.7353(10) 0.5622(7) 0.046(2) Uani 0.552(13) 1 d D . P A 1
C4A C 0.9031(8) 0.6149(8) 0.4871(5) 0.0598(17) Uani 0.552(13) 1 d D . P A 1
H4A H 0.875498 0.534507 0.504912 0.072 Uiso 0.552(13) 1 calc R . P A 1
C5A C 0.8832(8) 0.6105(6) 0.3842(4) 0.0509(14) Uani 0.552(13) 1 d D . P A 1
H5A H 0.847410 0.525266 0.337584 0.061 Uiso 0.552(13) 1 calc R . P A 1
C7A C 0.8501(12) 0.7552(8) 0.7027(9) 0.0377(14) Uani 0.552(13) 1 d . . P A 1
H7AA H 0.763454 0.691569 0.651502 0.045 Uiso 0.552(13) 1 calc R . P A 1
H7AB H 0.852700 0.845115 0.704892 0.045 Uiso 0.552(13) 1 calc R . P A 1
C8A C 0.8380(12) 0.7330(13) 0.8036(7) 0.043(3) Uani 0.552(13) 1 d . . P A 1
C9A C 0.8609(11) 0.8502(9) 0.8815(6) 0.0271(10) Uani 0.552(13) 1 d . . P A 1
H9A H 0.878140 0.933511 0.868740 0.033 Uiso 0.552(13) 1 calc R . P A 1
C10A C 0.8560(12) 0.8338(11) 0.9844(8) 0.0261(12) Uani 0.552(13) 1 d . . P A 1
H10A H 0.879151 0.910333 1.038206 0.031 Uiso 0.552(13) 1 calc R . P A 1
C11A C 0.8172(9) 0.6012(10) 0.9316(6) 0.0307(11) Uani 0.552(13) 1 d . . P A 1
H11A H 0.815893 0.523807 0.949839 0.037 Uiso 0.552(13) 1 calc R . P A 1
C12A C 0.8179(10) 0.6056(10) 0.8286(10) 0.0350(11) Uani 0.552(13) 1 d . . P A 1
H12A H 0.805825 0.528561 0.778887 0.042 Uiso 0.552(13) 1 calc R . P A 1
N1C N 0.75766(12) 0.47170(11) 0.12292(9) 0.0287(2) Uani 1 1 d . . . . .
C1C C 0.61757(16) 0.40249(14) 0.10138(14) 0.0384(3) Uani 1 1 d . . . . .
H1C H 0.558645 0.450049 0.110880 0.046 Uiso 1 1 calc R . . . .
C2C C 0.55463(16) 0.26246(14) 0.06534(14) 0.0390(3) Uani 1 1 d . . . . .
H2C H 0.455881 0.218659 0.051769 0.047 Uiso 1 1 calc R . . . .
C3C C 0.63834(14) 0.18802(12) 0.04958(10) 0.0269(2) Uani 1 1 d . . . . .
C4C C 0.78400(16) 0.26081(15) 0.07201(13) 0.0384(3) Uani 1 1 d . . . . .
H4C H 0.845305 0.215759 0.062985 0.046 Uiso 1 1 calc R . . . .
C5C C 0.83922(16) 0.40017(14) 0.10777(14) 0.0384(3) Uani 1 1 d . . . . .
H5C H 0.937684 0.446413 0.121973 0.046 Uiso 1 1 calc R . . . .
C6C C 0.58022(15) 0.03598(13) 0.00827(11) 0.0301(3) Uani 1 1 d . . . . .
H6CA H 0.630147 0.001233 0.055064 0.036 Uiso 1 1 calc R . . . .
H6CB H 0.602424 0.013256 -0.056272 0.036 Uiso 1 1 calc R . . . .
O1D O 0.77970(12) 0.88525(13) 0.20637(11) 0.0476(3) Uani 1 1 d . . . . .
O2D O 0.60843(14) 0.68774(13) 0.18093(12) 0.0515(3) Uani 1 1 d . . . . .
O3D O 0.10778(12) 0.68048(12) 0.17538(12) 0.0509(3) Uani 1 1 d . . . . .
O4D O 0.08455(10) 0.87693(12) 0.20942(9) 0.0398(2) Uani 1 1 d . . . . .
O5D O 0.50148(17) 1.29655(14) 0.32621(15) 0.0723(5) Uani 1 1 d . . . . .
O6D O 0.71099(15) 1.29558(14) 0.33487(15) 0.0691(5) Uani 1 1 d . . . . .
N1D N 0.58196(15) 1.23764(13) 0.31613(12) 0.0413(3) Uani 1 1 d . . . . .
C1D C 0.55466(13) 0.88397(13) 0.22283(10) 0.0258(2) Uani 1 1 d . . . . .
C2D C 0.40808(13) 0.81263(13) 0.20479(10) 0.0266(2) Uani 1 1 d . . . . .
H2D H 0.370137 0.718843 0.180756 0.032 Uiso 1 1 calc R . . . .
C3D C 0.31790(13) 0.88092(13) 0.22254(10) 0.0253(2) Uani 1 1 d . . . . .
C4D C 0.37518(14) 1.02103(13) 0.26010(10) 0.0275(2) Uani 1 1 d . . . . .
H4D H 0.316441 1.067855 0.272804 0.033 Uiso 1 1 calc R . . . .
C5D C 0.52103(14) 1.08932(13) 0.27817(10) 0.0278(2) Uani 1 1 d . . . . .
C6D C 0.61177(13) 1.02399(13) 0.25989(10) 0.0279(2) Uani 1 1 d . . . . .
H6D H 0.709400 1.072699 0.272137 0.033 Uiso 1 1 calc R . . . .
C7D C 0.65396(15) 0.81255(16) 0.20153(11) 0.0326(3) Uani 1 1 d . . . . .
C8D C 0.15799(13) 0.80550(15) 0.20035(11) 0.0302(3) Uani 1 1 d . . . . .
C6B C 0.9569(15) 0.7066(15) 0.6655(11) 0.062(3) Uani 0.448(13) 1 d . . P A 2
H6BA H 0.965607 0.623730 0.674200 0.074 Uiso 0.448(13) 1 calc R . P A 2
H6BB H 1.041240 0.782239 0.710303 0.074 Uiso 0.448(13) 1 calc R . P A 2
C1B C 1.0095(10) 0.8060(14) 0.4208(8) 0.097(4) Uani 0.448(13) 1 d D . P A 2
H1B H 1.073473 0.877110 0.405363 0.117 Uiso 0.448(13) 1 calc R . P A 2
C2B C 1.0296(10) 0.8110(16) 0.5235(7) 0.121(6) Uani 0.448(13) 1 d D . P A 2
H2B H 1.101092 0.884998 0.573206 0.145 Uiso 0.448(13) 1 calc R . P A 2
C3B C 0.9448(14) 0.7082(13) 0.5502(8) 0.050(3) Uani 0.448(13) 1 d D . P A 2
C4B C 0.833(2) 0.6102(10) 0.4743(7) 0.128(7) Uani 0.448(13) 1 d D . P A 2
H4B H 0.770201 0.538428 0.489623 0.154 Uiso 0.448(13) 1 calc R . P A 2
C5B C 0.8130(19) 0.6165(10) 0.3736(6) 0.106(5) Uani 0.448(13) 1 d D . P A 2
H5B H 0.732703 0.554791 0.322325 0.127 Uiso 0.448(13) 1 calc R . P A 2
C6A C 0.9717(9) 0.7426(11) 0.6687(8) 0.051(2) Uani 0.552(13) 1 d . . P A 1
H6AA H 0.982649 0.661912 0.680744 0.061 Uiso 0.552(13) 1 calc R . P A 1
H6AB H 1.057438 0.819316 0.710169 0.061 Uiso 0.552(13) 1 calc R . P A 1
C8B C 0.8310(13) 0.7231(14) 0.8040(5) 0.036(3) Uani 0.448(13) 1 d . . P A 2
C11B C 0.7904(18) 0.6102(18) 0.8254(14) 0.065(4) Uani 0.448(13) 1 d . . P A 2
H11B H 0.759824 0.530953 0.772628 0.078 Uiso 0.448(13) 1 calc R . P A 2
C12B C 0.7899(14) 0.6008(13) 0.9160(8) 0.050(3) Uani 0.448(13) 1 d . . P A 2
H12B H 0.750215 0.515194 0.924200 0.060 Uiso 0.448(13) 1 calc R . P A 2
N2B N 0.8432(14) 0.7074(17) 0.9994(13) 0.0270(17) Uani 0.448(13) 1 d . . P A 2
C7B C 0.8233(15) 0.7165(12) 0.6918(12) 0.043(2) Uani 0.448(13) 1 d . . P A 2
H7BA H 0.739986 0.638534 0.648499 0.051 Uiso 0.448(13) 1 calc R . P A 2
H7BB H 0.812280 0.796705 0.678689 0.051 Uiso 0.448(13) 1 calc R . P A 2
C9B C 0.8562(17) 0.8249(13) 0.8859(11) 0.043(2) Uani 0.448(13) 1 d . . P A 2
H9B H 0.876357 0.910560 0.877193 0.052 Uiso 0.448(13) 1 calc R . P A 2
C10B C 0.8546(19) 0.8137(15) 0.9719(12) 0.041(3) Uani 0.448(13) 1 d . . P A 2
H10B H 0.862313 0.889306 1.021046 0.049 Uiso 0.448(13) 1 calc R . P A 2
N1B N 0.9209(14) 0.7219(16) 0.3525(9) 0.0306(18) Uani 0.448(13) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 N2A 2.363(14) 1_554 ?
Cd01 N1A 2.350(11) . ?
Cd01 N1C 2.3499(11) . ?
Cd01 O1D 2.3408(11) . ?
Cd01 O2D 2.5455(13) . ?
Cd01 O4D 2.3062(11) 1_655 ?
Cd01 N2B 2.428(18) 1_554 ?
Cd01 N1B 2.382(10) . ?
N2A C10A 1.386(16) . ?
N2A C11A 1.376(13) . ?
N1A C1A 1.411(15) . ?
N1A C5A 1.257(13) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.397(7) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.335(9) . ?
C3A C4A 1.368(10) . ?
C3A C6A 1.452(14) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.397(7) . ?
C5A H5A 0.9300 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.493(15) . ?
C7A C6A 1.450(17) . ?
C8A C9A 1.420(15) . ?
C8A C12A 1.464(16) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.487(12) . ?
C10A H10A 0.9300 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.445(14) . ?
C12A H12A 0.9300 . ?
N1C C1C 1.3271(18) . ?
N1C C5C 1.3383(18) . ?
C1C H1C 0.9300 . ?
C1C C2C 1.3894(19) . ?
C2C H2C 0.9300 . ?
C2C C3C 1.3826(19) . ?
C3C C4C 1.381(2) . ?
C3C C6C 1.5109(18) . ?
C4C H4C 0.9300 . ?
C4C C5C 1.382(2) . ?
C5C H5C 0.9300 . ?
C6C C6C 1.522(3) 2_655 ?
C6C H6CA 0.9700 . ?
C6C H6CB 0.9700 . ?
O1D C7D 1.2532(19) . ?
O2D C7D 1.239(2) . ?
O3D C8D 1.2380(19) . ?
O4D C8D 1.2577(18) . ?
O5D N1D 1.2156(19) . ?
O6D N1D 1.215(2) . ?
N1D C5D 1.4706(18) . ?
C1D C2D 1.3936(17) . ?
C1D C6D 1.3895(18) . ?
C1D C7D 1.5110(17) . ?
C2D H2D 0.9300 . ?
C2D C3D 1.3946(17) . ?
C3D C4D 1.3907(18) . ?
C3D C8D 1.5120(17) . ?
C4D H4D 0.9300 . ?
C4D C5D 1.3818(18) . ?
C5D C6D 1.3779(17) . ?
C6D H6D 0.9300 . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C6B C3B 1.591(16) . ?
C6B C7B 1.51(2) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.393(10) . ?
C1B N1B 1.162(19) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.343(11) . ?
C3B C4B 1.363(11) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.398(9) . ?
C5B H5B 0.9300 . ?
C5B N1B 1.433(16) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C8B C11B 1.28(2) . ?
C8B C7B 1.535(17) . ?
C8B C9B 1.338(19) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.29(2) . ?
C12B H12B 0.9300 . ?
C12B N2B 1.34(2) . ?
N2B C10B 1.27(2) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C9B H9B 0.9300 . ?
C9B C10B 1.229(19) . ?
C10B H10B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A Cd01 O2D 92.7(2) 1_554 . ?
N2A Cd01 N2B 6.4(5) 1_554 1_554 ?
N1A Cd01 N2A 178.9(4) . 1_554 ?
N1A Cd01 O2D 88.3(3) . . ?
N1A Cd01 N2B 172.6(4) . 1_554 ?
N1C Cd01 N2A 89.3(3) . 1_554 ?
N1C Cd01 N1A 90.8(4) . . ?
N1C Cd01 O2D 83.60(4) . . ?
N1C Cd01 N2B 89.1(4) . 1_554 ?
N1C Cd01 N1B 93.9(4) . . ?
O1D Cd01 N2A 87.3(3) . 1_554 ?
O1D Cd01 N1A 93.3(3) . . ?
O1D Cd01 N1C 136.47(4) . . ?
O1D Cd01 O2D 53.28(4) . . ?
O1D Cd01 N2B 91.8(4) . 1_554 ?
O1D Cd01 N1B 92.2(3) . . ?
O4D Cd01 N2A 89.1(3) 1_655 1_554 ?
O4D Cd01 N1A 90.1(3) 1_655 . ?
O4D Cd01 N1C 137.83(4) 1_655 . ?
O4D Cd01 O1D 85.52(4) 1_655 . ?
O4D Cd01 O2D 138.56(4) 1_655 . ?
O4D Cd01 N2B 84.9(4) 1_655 1_554 ?
O4D Cd01 N1B 86.8(3) 1_655 . ?
N2B Cd01 O2D 99.1(3) 1_554 . ?
N1B Cd01 O2D 90.2(3) . . ?
N1B Cd01 N2B 170.5(4) . 1_554 ?
C10A N2A Cd01 116.9(8) . 1_556 ?
C11A N2A Cd01 118.8(9) . 1_556 ?
C11A N2A C10A 118.5(11) . . ?
C1A N1A Cd01 119.2(7) . . ?
C5A N1A Cd01 128.7(10) . . ?
C5A N1A C1A 111.6(9) . . ?
N1A C1A H1A 118.9 . . ?
C2A C1A N1A 122.2(6) . . ?
C2A C1A H1A 118.9 . . ?
C1A C2A H2A 118.8 . . ?
C3A C2A C1A 122.5(6) . . ?
C3A C2A H2A 118.8 . . ?
C2A C3A C4A 113.6(7) . . ?
C2A C3A C6A 124.3(8) . . ?
C4A C3A C6A 122.1(8) . . ?
C3A C4A H4A 119.4 . . ?
C3A C4A C5A 121.2(6) . . ?
C5A C4A H4A 119.4 . . ?
N1A C5A C4A 126.9(8) . . ?
N1A C5A H5A 116.5 . . ?
C4A C5A H5A 116.5 . . ?
H7AA C7A H7AB 107.2 . . ?
C8A C7A H7AA 107.9 . . ?
C8A C7A H7AB 107.9 . . ?
C6A C7A H7AA 107.9 . . ?
C6A C7A H7AB 107.9 . . ?
C6A C7A C8A 117.7(10) . . ?
C9A C8A C7A 115.2(9) . . ?
C9A C8A C12A 119.5(8) . . ?
C12A C8A C7A 125.1(9) . . ?
C8A C9A H9A 121.5 . . ?
C8A C9A C10A 117.0(8) . . ?
C10A C9A H9A 121.5 . . ?
N2A C10A C9A 122.6(10) . . ?
N2A C10A H10A 118.7 . . ?
C9A C10A H10A 118.7 . . ?
N2A C11A H11A 119.2 . . ?
N2A C11A C12A 121.6(10) . . ?
C12A C11A H11A 119.2 . . ?
C8A C12A H12A 120.5 . . ?
C11A C12A C8A 119.0(9) . . ?
C11A C12A H12A 120.5 . . ?
C1C N1C Cd01 122.84(9) . . ?
C1C N1C C5C 116.83(12) . . ?
C5C N1C Cd01 120.24(9) . . ?
N1C C1C H1C 118.4 . . ?
N1C C1C C2C 123.22(13) . . ?
C2C C1C H1C 118.4 . . ?
C1C C2C H2C 119.9 . . ?
C3C C2C C1C 120.21(13) . . ?
C3C C2C H2C 119.9 . . ?
C2C C3C C6C 124.34(12) . . ?
C4C C3C C2C 116.22(12) . . ?
C4C C3C C6C 119.43(12) . . ?
C3C C4C H4C 119.8 . . ?
C3C C4C C5C 120.43(13) . . ?
C5C C4C H4C 119.8 . . ?
N1C C5C C4C 123.09(13) . . ?
N1C C5C H5C 118.5 . . ?
C4C C5C H5C 118.5 . . ?
C3C C6C C6C 115.61(14) . 2_655 ?
C3C C6C H6CA 108.4 . . ?
C3C C6C H6CB 108.4 . . ?
C6C C6C H6CA 108.4 2_655 . ?
C6C C6C H6CB 108.4 2_655 . ?
H6CA C6C H6CB 107.4 . . ?
C7D O1D Cd01 96.02(9) . . ?
C7D O2D Cd01 86.82(9) . . ?
C8D O4D Cd01 99.45(9) . 1_455 ?
O5D N1D C5D 118.86(14) . . ?
O6D N1D O5D 123.09(14) . . ?
O6D N1D C5D 118.05(13) . . ?
C2D C1D C7D 121.44(12) . . ?
C6D C1D C2D 119.85(11) . . ?
C6D C1D C7D 118.71(12) . . ?
C1D C2D H2D 119.8 . . ?
C1D C2D C3D 120.44(12) . . ?
C3D C2D H2D 119.8 . . ?
C2D C3D C8D 121.17(12) . . ?
C4D C3D C2D 119.69(11) . . ?
C4D C3D C8D 119.13(11) . . ?
C3D C4D H4D 120.6 . . ?
C5D C4D C3D 118.73(11) . . ?
C5D C4D H4D 120.6 . . ?
C4D C5D N1D 119.03(12) . . ?
C6D C5D N1D 118.44(12) . . ?
C6D C5D C4D 122.52(12) . . ?
C1D C6D H6D 120.6 . . ?
C5D C6D C1D 118.75(12) . . ?
C5D C6D H6D 120.6 . . ?
O1D C7D C1D 116.88(13) . . ?
O2D C7D O1D 123.80(13) . . ?
O2D C7D C1D 119.32(13) . . ?
O3D C8D O4D 124.37(13) . . ?
O3D C8D C3D 119.44(13) . . ?
O4D C8D C3D 116.19(13) . . ?
H6BA C6B H6BB 108.4 . . ?
C3B C6B H6BA 110.0 . . ?
C3B C6B H6BB 110.0 . . ?
C7B C6B H6BA 110.0 . . ?
C7B C6B H6BB 110.0 . . ?
C7B C6B C3B 108.4(11) . . ?
C2B C1B H1B 116.7 . . ?
N1B C1B H1B 116.7 . . ?
N1B C1B C2B 126.6(10) . . ?
C1B C2B H2B 120.3 . . ?
C3B C2B C1B 119.4(9) . . ?
C3B C2B H2B 120.3 . . ?
C2B C3B C6B 123.0(10) . . ?
C2B C3B C4B 116.7(8) . . ?
C4B C3B C6B 119.7(9) . . ?
C3B C4B H4B 119.7 . . ?
C3B C4B C5B 120.7(8) . . ?
C5B C4B H4B 119.7 . . ?
C4B C5B H5B 121.3 . . ?
C4B C5B N1B 117.3(9) . . ?
N1B C5B H5B 121.3 . . ?
C3A C6A H6AA 108.4 . . ?
C3A C6A H6AB 108.4 . . ?
C7A C6A C3A 115.3(9) . . ?
C7A C6A H6AA 108.4 . . ?
C7A C6A H6AB 108.4 . . ?
H6AA C6A H6AB 107.5 . . ?
C11B C8B C7B 116.9(12) . . ?
C11B C8B C9B 110.3(11) . . ?
C9B C8B C7B 132.3(12) . . ?
C8B C11B H11B 118.3 . . ?
C8B C11B C12B 123.4(15) . . ?
C12B C11B H11B 118.3 . . ?
C11B C12B H12B 118.1 . . ?
C11B C12B N2B 123.8(15) . . ?
N2B C12B H12B 118.1 . . ?
C10B N2B C12B 108.8(16) . . ?
C6B C7B C8B 111.3(12) . . ?
C6B C7B H7BA 109.4 . . ?
C6B C7B H7BB 109.4 . . ?
C8B C7B H7BA 109.4 . . ?
C8B C7B H7BB 109.4 . . ?
H7BA C7B H7BB 108.0 . . ?
C8B C9B H9B 117.5 . . ?
C10B C9B C8B 124.9(12) . . ?
C10B C9B H9B 117.5 . . ?
N2B C10B H10B 117.2 . . ?
C9B C10B N2B 125.7(15) . . ?
C9B C10B H10B 117.2 . . ?
C1B N1B Cd01 130.2(9) . . ?
C1B N1B C5B 118.5(9) . . ?
C5B N1B Cd01 110.5(9) . . ?

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
Cd01 N2A C10A C9A 168.2(8) 1_556 . . . ?
Cd01 N2A C11A C12A -168.5(6) 1_556 . . . ?
Cd01 N1A C1A C2A 174.6(8) . . . . ?
Cd01 N1A C5A C4A -174.8(6) . . . . ?
Cd01 N1C C1C C2C 176.90(13) . . . . ?
Cd01 N1C C5C C4C -176.91(13) . . . . ?
Cd01 O1D C7D O2D -3.10(18) . . . . ?
Cd01 O1D C7D C1D 176.65(10) . . . . ?
Cd01 O2D C7D O1D 2.84(17) . . . . ?
Cd01 O2D C7D C1D -176.90(12) . . . . ?
Cd01 O4D C8D O3D 2.85(18) 1_455 . . . ?
Cd01 O4D C8D C3D -176.84(10) 1_455 . . . ?
Cd01 N2B C10B C9B 175.0(15) 1_556 . . . ?
N2A C11A C12A C8A 7.6(13) . . . . ?
N1A C1A C2A C3A 2.1(17) . . . . ?
C1A N1A C5A C4A 13.6(15) . . . . ?
C1A C2A C3A C4A 8.4(15) . . . . ?
C1A C2A C3A C6A -174.1(10) . . . . ?
C2A C3A C4A C5A -8.3(12) . . . . ?
C2A C3A C6A C7A 92.2(12) . . . . ?
C3A C4A C5A N1A -3.5(13) . . . . ?
C4A C3A C6A C7A -90.4(12) . . . . ?
C5A N1A C1A C2A -12.8(16) . . . . ?
C7A C8A C9A C10A -177.4(9) . . . . ?
C7A C8A C12A C11A 176.0(9) . . . . ?
C8A C7A C6A C3A 166.9(9) . . . . ?
C8A C9A C10A N2A -5.7(16) . . . . ?
C9A C8A C12A C11A 2.0(14) . . . . ?
C10A N2A C11A C12A -15.9(15) . . . . ?
C11A N2A C10A C9A 15.1(17) . . . . ?
C12A C8A C9A C10A -2.8(14) . . . . ?
N1C C1C C2C C3C -0.4(3) . . . . ?
C1C N1C C5C C4C -0.3(2) . . . . ?
C1C C2C C3C C4C 0.3(2) . . . . ?
C1C C2C C3C C6C -178.44(15) . . . . ?
C2C C3C C4C C5C -0.2(2) . . . . ?
C2C C3C C6C C6C -4.8(2) . . . 2_655 ?
C3C C4C C5C N1C 0.2(3) . . . . ?
C4C C3C C6C C6C 176.56(15) . . . 2_655 ?
C5C N1C C1C C2C 0.4(3) . . . . ?
C6C C3C C4C C5C 178.59(15) . . . . ?
O5D N1D C5D C4D -3.3(2) . . . . ?
O5D N1D C5D C6D 175.32(17) . . . . ?
O6D N1D C5D C4D 177.53(17) . . . . ?
O6D N1D C5D C6D -3.9(2) . . . . ?
N1D C5D C6D C1D -179.21(13) . . . . ?
C1D C2D C3D C4D -1.1(2) . . . . ?
C1D C2D C3D C8D 178.11(12) . . . . ?
C2D C1D C6D C5D 0.1(2) . . . . ?
C2D C1D C7D O1D 170.30(13) . . . . ?
C2D C1D C7D O2D -9.9(2) . . . . ?
C2D C3D C4D C5D 0.5(2) . . . . ?
C2D C3D C8D O3D 7.0(2) . . . . ?
C2D C3D C8D O4D -173.26(13) . . . . ?
C3D C4D C5D N1D 178.90(13) . . . . ?
C3D C4D C5D C6D 0.4(2) . . . . ?
C4D C3D C8D O3D -173.78(14) . . . . ?
C4D C3D C8D O4D 5.93(19) . . . . ?
C4D C5D C6D C1D -0.7(2) . . . . ?
C6D C1D C2D C3D 0.8(2) . . . . ?
C6D C1D C7D O1D -8.8(2) . . . . ?
C6D C1D C7D O2D 170.93(14) . . . . ?
C7D C1D C2D C3D -178.35(12) . . . . ?
C7D C1D C6D C5D 179.23(12) . . . . ?
C8D C3D C4D C5D -178.68(12) . . . . ?
C6B C3B C4B C5B 174.0(12) . . . . ?
C1B C2B C3B C6B -178.4(13) . . . . ?
C1B C2B C3B C4B -7(2) . . . . ?
C2B C1B N1B Cd01 174.1(11) . . . . ?
C2B C1B N1B C5B 5(2) . . . . ?
C2B C3B C4B C5B 2(2) . . . . ?
C3B C6B C7B C8B -177.0(10) . . . . ?
C3B C4B C5B N1B 5.8(19) . . . . ?
C4B C5B N1B Cd01 179.6(9) . . . . ?
C4B C5B N1B C1B -9.4(19) . . . . ?
C6A C3A C4A C5A 174.1(8) . . . . ?
C6A C7A C8A C9A 110.6(10) . . . . ?
C6A C7A C8A C12A -63.6(13) . . . . ?
C8B C11B C12B N2B -6(2) . . . . ?
C8B C9B C10B N2B 7(3) . . . . ?
C11B C8B C7B C6B -85.3(14) . . . . ?
C11B C8B C9B C10B 7(2) . . . . ?
C11B C12B N2B Cd01 -176.9(10) . . . 1_556 ?
C11B C12B N2B C10B 18.2(19) . . . . ?
C12B N2B C10B C9B -19(2) . . . . ?
C7B C6B C3B C2B 112.0(15) . . . . ?
C7B C6B C3B C4B -59.6(18) . . . . ?
C7B C8B C11B C12B -179.2(13) . . . . ?
C7B C8B C9B C10B 177.6(16) . . . . ?
C9B C8B C11B C12B -7(2) . . . . ?
C9B C8B C7B C6B 104.3(17) . . . . ?
N1B C1B C2B C3B 3(2) . . . . ?

####################################################################### 
# 
# 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 
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data_298k
_database_code_depnum_ccdc_archive 'CCDC 1522205'
_audit_update_record             
;
2016-12-12 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_audit_creation_date             2016-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 Cd N4 O6, 0.57(C3 H7 N O)'
_chemical_formula_sum            'C27.69 H24.94 Cd N4.57 O6.57'
_chemical_formula_weight         639.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2700(10)
_cell_length_b                   10.9495(11)
_cell_length_c                   13.9134(13)
_cell_angle_alpha                101.807(2)
_cell_angle_beta                 100.473(2)
_cell_angle_gamma                109.366(2)
_cell_volume                     1391.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6876
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      27.064
_cell_measurement_theta_min      3.000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0779 before and 0.0180 after correction.
The Ratio of minimum to maximum transmission is 0.8516.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             647
_exptl_crystal_size_max          1.22
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17445
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.849
_diffrn_reflns_theta_min         1.553
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8132
_reflns_number_total             8571
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.467
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         8571
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.119
_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)+(0.0573P)²+0.6508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0942
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O1S1 \\sim N1S1 \\sim C1S1 \\sim C2S1 \\sim C3S1: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 C2S1, N1S1, C3S1, O1S1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1B, C2B, C3B, C4B, C5B}
5. Others
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=
 Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C8B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=
 Sof(H12B)=Sof(N2B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C9B)=Sof(H9B)=Sof(C10B)=
 Sof(H10B)=Sof(N1B)=1-FVAR(1)
 Sof(N2A)=Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C6A)=
 Sof(H6AA)=Sof(H6AB)=FVAR(1)
 Sof(O1S1)=Sof(N1S1)=Sof(C1S1)=Sof(H1S1)=Sof(C2S1)=Sof(H2SA)=Sof(H2SB)=
 Sof(H2SC)=Sof(C3S1)=Sof(H3SA)=Sof(H3SB)=Sof(H3SC)=FVAR(2)
6.a Free rotating group:
 O1S1(N1S1,N2A,N1A,C1A,C2A,C3A,C4A,C5A,C7A,C8A,C9A,C10A,C11A,C12A,C1S1,C2S1,
 C3S1,N1C,C1C,C2C,C3C,C4C,C5C,C6C,O1D,O2D,O3D,O4D,O5D,O6D,N1D,C1D,C2D,C3D,C4D,
 C5D,C6D,C7D,C8D,C6B,C1B,C2B,C3B,C4B,C5B,C6A,C8B,C11B,C12B,N2B,C7B,C9B,C10B,N1B)
6.b Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C6C(H6CA,H6CB), C6B(H6BA,H6BB), C6A(H6AA,H6AB), C7B(H7BA,H7BB)
6.c Me refined with riding coordinates:
 C3S1(H3SA,H3SB,H3SC)
6.d Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A), C9A(H9A), C10A(H10A), C11A(H11A),
 C12A(H12A), C1S1(H1S1), C1C(H1C), C2C(H2C), C4C(H4C), C5C(H5C), C2D(H2D),
 C4D(H4D), C6D(H6D), C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), C11B(H11B),
 C12B(H12B), C9B(H9B), C10B(H10B)
6.e Idealised Me refined as rotating group:
 C2S1(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.86145(2) 0.70895(2) 0.17613(2) 0.02209(5) Uani 1 1 d . . . . .
O1S1 O 0.25515(5) 0.65022(6) 0.39850(5) 0.247(7) Uiso 0.566(7) 1 d . U P A 1
N1S1 N 0.50092(5) 0.73456(5) 0.43361(3) 0.091(2) Uiso 0.566(7) 1 d G U P A 1
N2A N 0.81785(13) 0.70901(11) 1.00407(4) 0.0223(8) Uani 0.537(5) 1 d G . P B 1
N1A N 0.91438(5) 0.71344(5) 0.34956(4) 0.050(4) Uani 0.537(5) 1 d G . P B 1
C1A C 0.98913(4) 0.83350(6) 0.42488(4) 0.063(2) Uani 0.537(5) 1 d DG . P B 1
H1A H 1.022992 0.912532 0.406040 0.076 Uiso 0.537(5) 1 calc R . P B 1
C2A C 1.01635(5) 0.84163(6) 0.52878(4) 0.071(3) Uani 0.537(5) 1 d DG . P B 1
H2A H 1.074099 0.924486 0.576082 0.085 Uiso 0.537(5) 1 calc R . P B 1
C3A C 0.96217(6) 0.73422(6) 0.56270(4) 0.0475(17) Uani 0.537(5) 1 d DG . P B 1
C4A C 0.90245(6) 0.61408(6) 0.48718(4) 0.0577(18) Uani 0.537(5) 1 d DG . P B 1
H4A H 0.873516 0.533397 0.504428 0.069 Uiso 0.537(5) 1 calc R . P B 1
C5A C 0.88416(5) 0.61092(5) 0.38348(4) 0.0521(16) Uani 0.537(5) 1 d DG . P B 1
H5A H 0.846702 0.526391 0.335765 0.062 Uiso 0.537(5) 1 calc R . P B 1
C7A C 0.85083(8) 0.75348(7) 0.70412(3) 0.0350(11) Uani 0.537(5) 1 d G . P B 1
H7AA H 0.765052 0.688765 0.652567 0.042 Uiso 0.537(5) 1 calc R . P B 1
H7AB H 0.853659 0.843009 0.704455 0.042 Uiso 0.537(5) 1 calc R . P B 1
C8A C 0.83803(9) 0.73387(9) 0.80459(4) 0.048(3) Uani 0.537(5) 1 d G . P B 1
C9A C 0.86108(10) 0.85062(9) 0.88141(3) 0.0279(10) Uani 0.537(5) 1 d G . P B 1
H9A H 0.877704 0.933652 0.868324 0.034 Uiso 0.537(5) 1 calc R . P B 1
C10A C 0.85749(12) 0.83438(11) 0.98505(3) 0.0257(10) Uani 0.537(5) 1 d G . P B
1
H10A H 0.882775 0.911177 1.039060 0.031 Uiso 0.537(5) 1 calc R . P B 1
C11A C 0.81729(12) 0.60211(11) 0.93168(4) 0.0309(10) Uani 0.537(5) 1 d G . P B
1
H11A H 0.816380 0.524562 0.949548 0.037 Uiso 0.537(5) 1 calc R . P B 1
C12A C 0.81808(10) 0.60688(9) 0.82823(4) 0.0357(13) Uani 0.537(5) 1 d G . P B 1
H12A H 0.806067 0.530230 0.778218 0.043 Uiso 0.537(5) 1 calc R . P B 1
C1S1 C 0.36678(5) 0.73305(5) 0.43005(4) 0.093(3) Uiso 0.566(7) 1 d G U P A 1
H1S1 H 0.366521 0.817213 0.459536 0.111 Uiso 0.566(7) 1 calc R . P A 1
C2S1 C 0.51277(5) 0.60903(5) 0.39152(4) 0.120(4) Uiso 0.566(7) 1 d G U P A 1
H2SA H 0.444373 0.537603 0.407743 0.180 Uiso 0.566(7) 1 calc GR . P A 1
H2SB H 0.607801 0.614689 0.419819 0.180 Uiso 0.566(7) 1 calc GR . P A 1
H2SC H 0.494072 0.590717 0.318796 0.180 Uiso 0.566(7) 1 calc GR . P A 1
C3S1 C 0.63463(5) 0.85968(5) 0.47372(3) 0.126(4) Uiso 0.566(7) 1 d G U P A 1
H3SA H 0.716003 0.836536 0.468763 0.189 Uiso 0.566(7) 1 calc R . P A 1
H3SB H 0.629214 0.921206 0.434360 0.189 Uiso 0.566(7) 1 calc R . P A 1
H3SC H 0.644536 0.901640 0.543791 0.189 Uiso 0.566(7) 1 calc R . P A 1
N1C N 0.75784(6) 0.47169(5) 0.12298(4) 0.0289(3) Uani 1 1 d G . . . .
C1C C 0.61727(6) 0.40224(5) 0.10133(4) 0.0383(5) Uani 1 1 d G . . . .
H1C H 0.558272 0.449760 0.110690 0.046 Uiso 1 1 calc R . . . .
C2C C 0.55460(7) 0.26237(5) 0.06547(5) 0.0395(5) Uani 1 1 d G . . . .
H2C H 0.455888 0.218523 0.052061 0.047 Uiso 1 1 calc R . . . .
C3C C 0.63818(8) 0.18796(5) 0.04959(5) 0.0266(3) Uani 1 1 d G . . . .
C4C C 0.78398(8) 0.26060(6) 0.07210(5) 0.0385(5) Uani 1 1 d G . . . .
H4C H 0.845232 0.215437 0.063254 0.046 Uiso 1 1 calc R . . . .
C5C C 0.83926(7) 0.39995(6) 0.10767(5) 0.0389(5) Uani 1 1 d G . . . .
H5C H 0.937710 0.446118 0.121643 0.047 Uiso 1 1 calc R . . . .
C6C C 0.58028(9) 0.03598(5) 0.00838(6) 0.0296(4) Uani 1 1 d G . . . .
H6CA H 0.630097 0.001314 0.055302 0.035 Uiso 1 1 calc R . . . .
H6CB H 0.602702 0.013231 -0.056077 0.035 Uiso 1 1 calc R . . . .
O1D O 0.77954(5) 0.88497(5) 0.20605(4) 0.0474(4) Uani 1 1 d G . . . .
O2D O 0.60883(5) 0.68803(4) 0.18116(3) 0.0511(5) Uani 1 1 d G . . . .
O3D O 0.10781(4) 0.68037(6) 0.17547(5) 0.0506(5) Uani 1 1 d G . . . .
O4D O 0.08443(5) 0.87697(7) 0.20963(5) 0.0394(4) Uani 1 1 d G . . . .
O5D O 0.50144(7) 1.29669(5) 0.32614(5) 0.0709(7) Uani 1 1 d G . . . .
O6D O 0.71092(7) 1.29559(4) 0.33517(5) 0.0692(7) Uani 1 1 d G . . . .
N1D N 0.58196(7) 1.23785(5) 0.31616(5) 0.0407(4) Uani 1 1 d G . . . .
C1D C 0.55458(5) 0.88389(4) 0.22270(3) 0.0254(3) Uani 1 1 d G . . . .
C2D C 0.40785(4) 0.81241(5) 0.20455(4) 0.0264(3) Uani 1 1 d G . . . .
H2D H 0.369820 0.718637 0.180382 0.032 Uiso 1 1 calc R . . . .
C3D C 0.31794(5) 0.88094(5) 0.22248(4) 0.0251(3) Uani 1 1 d G . . . .
C4D C 0.37505(6) 1.02101(5) 0.25990(4) 0.0272(4) Uani 1 1 d G . . . .
H4D H 0.316257 1.067816 0.272490 0.033 Uiso 1 1 calc R . . . .
C5D C 0.52115(6) 1.08941(5) 0.27804(4) 0.0275(4) Uani 1 1 d G . . . .
C6D C 0.61163(5) 1.02370(4) 0.25977(4) 0.0274(4) Uani 1 1 d G . . . .
H6D H 0.709310 1.072284 0.272090 0.033 Uiso 1 1 calc R . . . .
C7D C 0.65376(4) 0.81291(4) 0.20161(3) 0.0326(4) Uani 1 1 d G . . . .
C8D C 0.15788(5) 0.80553(6) 0.20038(5) 0.0297(4) Uani 1 1 d G . . . .
C6B C 0.95071(7) 0.70475(7) 0.65677(4) 0.063(2) Uani 0.463(5) 1 d G . P B 2
H6BA H 1.037326 0.776679 0.702484 0.076 Uiso 0.463(5) 1 calc R . P B 2
H6BB H 0.955169 0.619471 0.662921 0.076 Uiso 0.463(5) 1 calc R . P B 2
C1B C 1.01073(5) 0.80594(6) 0.41827(4) 0.085(4) Uani 0.463(5) 1 d DG . P B 2
H1B H 1.075798 0.874304 0.400997 0.103 Uiso 0.463(5) 1 calc R . P B 2
C2B C 1.02954(5) 0.81249(6) 0.52251(4) 0.128(7) Uani 0.463(5) 1 d DG . P B 2
H2B H 1.099988 0.887544 0.571901 0.153 Uiso 0.463(5) 1 calc R . P B 2
C3B C 0.94539(6) 0.70996(6) 0.55042(4) 0.052(2) Uani 0.463(5) 1 d DG . P B 2
C4B C 0.83535(6) 0.60935(6) 0.47458(4) 0.124(7) Uani 0.463(5) 1 d DG . P B 2
H4B H 0.773445 0.536877 0.490022 0.149 Uiso 0.463(5) 1 calc R . P B 2
C5B C 0.81558(5) 0.61547(5) 0.37237(4) 0.116(6) Uani 0.463(5) 1 d DG . P B 2
H5B H 0.736551 0.551876 0.321013 0.139 Uiso 0.463(5) 1 calc R . P B 2
C6A C 0.97496(7) 0.73944(7) 0.67408(4) 0.0467(16) Uani 0.537(5) 1 d G . P B 1
H6AA H 0.983426 0.657392 0.685042 0.056 Uiso 0.537(5) 1 calc R . P B 1
H6AB H 1.061067 0.815205 0.716344 0.056 Uiso 0.537(5) 1 calc R . P B 1
C8B C 0.83184(10) 0.72349(9) 0.80376(4) 0.033(2) Uani 0.463(5) 1 d G . P B 2
C11B C 0.79163(10) 0.60774(9) 0.82666(4) 0.066(3) Uani 0.463(5) 1 d G . P B 2
H11B H 0.762786 0.528192 0.774515 0.079 Uiso 0.463(5) 1 calc R . P B 2
C12B C 0.79034(12) 0.59949(11) 0.91650(4) 0.052(2) Uani 0.463(5) 1 d G . P B 2
H12B H 0.751088 0.514353 0.925568 0.062 Uiso 0.463(5) 1 calc R . P B 2
N2B N 0.84264(13) 0.70721(11) 0.99828(4) 0.0260(11) Uani 0.463(5) 1 d G . P B 2
C7B C 0.82151(8) 0.71912(7) 0.68909(4) 0.0478(17) Uani 0.463(5) 1 d G . P B 2
H7BA H 0.735436 0.643735 0.646291 0.057 Uiso 0.463(5) 1 calc R . P B 2
H7BB H 0.813249 0.801388 0.678471 0.057 Uiso 0.463(5) 1 calc R . P B 2
C9B C 0.85635(10) 0.82636(9) 0.88600(3) 0.0413(17) Uani 0.463(5) 1 d G . P B 2
H9B H 0.877817 0.912402 0.877761 0.050 Uiso 0.463(5) 1 calc R . P B 2
C10B C 0.85199(12) 0.81311(11) 0.97160(4) 0.0399(17) Uani 0.463(5) 1 d G . P B
2
H10B H 0.855900 0.887093 1.020584 0.048 Uiso 0.463(5) 1 calc R . P B 2
N1B N 0.91665(5) 0.71824(5) 0.35107(4) 0.034(3) Uani 0.463(5) 1 d G . P B 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
N2Aa Cd01 2.3543 1_556 ?
N2Bb Cd01 2.4424 1_556 ?
Cd01 N2A 2.3543 1_554 ?
Cd01 N1A 2.3617 . ?
N1Aa C1A 1.3748 . ?
C1Aa H1A 0.9300 . ?
C1Aa C2A 1.3999 . ?
C2Aa H2A 0.9300 . ?
C2Aa C3A 1.3432 . ?
C3Aa C4A 1.3696 . ?
C4Aa H4A 0.9300 . ?
N1Aa C5A 1.2721 . ?
C4Aa C5A 1.4124 . ?
C5Aa H5A 0.9300 . ?
C7Aa H7AA 0.9700 . ?
C7Aa H7AB 0.9700 . ?
C7Aa C8A 1.4793 . ?
C8Aa C9A 1.4074 . ?
C9Aa H9A 0.9300 . ?
C9Aa C10A 1.4941 . ?
N2Aa C10A 1.3919 . ?
C10Aa H10A 0.9300 . ?
N2Aa C11A 1.3768 . ?
C11Aa H11A 0.9300 . ?
C8Aa C12A 1.4513 . ?
C11Aa C12A 1.4523 . ?
C12Aa H12A 0.9300 . ?
N1S1a C1S1 1.3639 . ?
O1S1a C1S1 1.1376 . ?
C1S1a H1S1 0.9300 . ?
N1S1a C2S1 1.4333 . ?
C2S1a H2SA 0.9600 . ?
C2S1a H2SB 0.9600 . ?
C2S1a H2SC 0.9600 . ?
N1S1a C3S1 1.4949 . ?
C3S1a H3SA 0.9600 . ?
C3S1a H3SB 0.9600 . ?
C3S1a H3SC 0.9600 . ?
Cd01 N1C 2.3500 . ?
Cd01 O1D 2.3387 . ?
Cd01 O2D 2.5429 . ?
Cd01 O4D 2.3050 1_655 ?
C6Bb H6BA 0.9700 . ?
C6Bb H6BB 0.9700 . ?
C1Bb H1B 0.9300 . ?
C1Bb C2B 1.4115 . ?
C2Bb H2B 0.9300 . ?
C6Bb C3B 1.4842 . ?
C2Bb C3B 1.3472 . ?
C3Bb C4B 1.3672 . ?
C4Bb H4B 0.9300 . ?
C4Bb C5B 1.4181 . ?
C5Bb H5B 0.9300 . ?
C7Aa C6A 1.4564 . ?
C3Aa C6A 1.5188 . ?
C6Aa H6AA 0.9700 . ?
C6Aa H6AB 0.9700 . ?
C8Bb C11B 1.3207 . ?
C11Bb H11B 0.9300 . ?
C11Bb C12B 1.2737 . ?
C12Bb H12B 0.9300 . ?
Cd01 N2B 2.4423 1_554 ?
C12Bb N2B 1.3352 . ?
C6Bb C7B 1.5212 . ?
C8Bb C7B 1.5693 . ?
C7Bb H7BA 0.9700 . ?
C7Bb H7BB 0.9700 . ?
C8Bb C9B 1.3495 . ?
C9Bb H9B 0.9300 . ?
N2Bb C10B 1.2676 . ?
C9Bb C10B 1.2358 . ?
C10Bb H10B 0.9300 . ?
Cd01 N1B 2.3697 . ?
C5Bb N1B 1.3803 . ?
C1Bb N1B 1.1911 . ?
N1C C1C 1.3316 . ?
N1C C5C 1.3392 . ?
C1C H1C 0.9300 . ?
C1C C2C 1.3876 . ?
C2C H2C 0.9300 . ?
C2C C3C 1.3815 . ?
C3C C4C 1.3822 . ?
C3C C6C 1.5103 . ?
C4C H4C 0.9300 . ?
C4C C5C 1.3819 . ?
C5C H5C 0.9300 . ?
C6C C6C 1.5224(18) 2_655 ?
C6C H6CA 0.9700 . ?
C6C H6CB 0.9700 . ?
O1D C7D 1.2530 . ?
O2D C7D 1.2402 . ?
O3D C8D 1.2394 . ?
O4D Cd01 2.3050 1_455 ?
O4D C8D 1.2581 . ?
O5D N1D 1.2152 . ?
O6D N1D 1.2135 . ?
N1D C5D 1.4720 . ?
C1D C2D 1.3949 . ?
C1D C6D 1.3874 . ?
C1D C7D 1.5060 . ?
C2D H2D 0.9300 . ?
C2D C3D 1.3945 . ?
C3D C4D 1.3903 . ?
C3D C8D 1.5135 . ?
C4D H4D 0.9300 . ?
C4D C5D 1.3841 . ?
C5D C6D 1.3785 . ?
C6D H6D 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1C Cd01 N2A 89.3 . 1_554 ?
C10Aa N2Aa Cd01 116.9 . 1_556 ?
N1C Cd01 N1A 91.8 . . ?
C12Bb N2Bb Cd01 127.4 . 1_556 ?
C1Bb N1Bb Cd01 126.7 . . ?
C5Bb N1Bb Cd01 112.4 . . ?
C1Aa N1Aa Cd01 120.8 . . ?
N1C Cd01 O2D 83.7 . . ?
C11Aa N2Aa Cd01 119.2 . 1_556 ?
C5Aa N1Aa Cd01 125.9 . . ?
C10Bb N2Bb Cd01 120.4 . 1_556 ?
O1S1a C1S1a N1S1 133.3 . . ?
N2Aa Cd01 N1A 177.9 1_554 . ?
C5Aa N1Aa C1A 113.3 . . ?
N1C Cd01 N2B 89.1 . 1_554 ?
N1C Cd01 N1B 93.0 . . ?
O1D Cd01 N2A 87.1 . 1_554 ?
O1D Cd01 N1A 93.3 . . ?
O1D Cd01 N1C 136.5 . . ?
O1D Cd01 O2D 53.2 . . ?
O1D Cd01 N2B 91.7 . 1_554 ?
C3Aa C2Aa C1A 122.5 . . ?
N1Aa C1Aa H1A 118.7 . . ?
C2Aa C1Aa H1A 118.7 . . ?
N1Aa C1Aa C2A 122.7 . . ?
C1Aa C2Aa H2A 118.8 . . ?
C3Aa C2Aa H2A 118.8 . . ?
C7Aa C6Aa C3A 111.3 . . ?
N1Aa C5Aa C4A 125.8 . . ?
C2Aa C3Aa C4A 113.4 . . ?
C5Aa C4Aa H4A 119.5 . . ?
C3Aa C4Aa H4A 119.5 . . ?
C3Aa C4Aa C5A 121.0 . . ?
N1Aa C5Aa H5A 117.1 . . ?
O1D Cd01 N1B 92.5 . . ?
O4D Cd01 N2A 89.3 1_655 1_554 ?
O4D Cd01 N1A 88.7 1_655 . ?
C4Aa C5Aa H5A 117.1 . . ?
C9Aa C8Aa C7A 115.8 . . ?
C12Aa C8Aa C7A 123.4 . . ?
C8Aa C7Aa H7AA 108.3 . . ?
O4D Cd01 N1C 137.8 1_655 . ?
O4D Cd01 O1D 85.5 1_655 . ?
O4D Cd01 O2D 138.5 1_655 . ?
O4D Cd01 N2B 85.1 1_655 1_554 ?
O4D Cd01 N1B 87.8 1_655 . ?
C1C N1C Cd01 122.8 . . ?
C1C N1C C5C 116.7 . . ?
C5C N1C Cd01 120.4 . . ?
N1C C1C H1C 118.4 . . ?
N1C C1C C2C 123.1 . . ?
C2C C1C H1C 118.4 . . ?
C1C C2C H2C 119.8 . . ?
C3C C2C C1C 120.3 . . ?
C3C C2C H2C 119.8 . . ?
C2C C3C C4C 116.3 . . ?
C2C C3C C6C 124.4 . . ?
C4C C3C C6C 119.3 . . ?
C3C C4C H4C 119.8 . . ?
C5C C4C C3C 120.4 . . ?
C5C C4C H4C 119.8 . . ?
N1C C5C C4C 123.1 . . ?
N1C C5C H5C 118.4 . . ?
C4C C5C H5C 118.4 . . ?
C3C C6C C6C 115.5 . 2_655 ?
C3C C6C H6CA 108.4 . . ?
C3C C6C H6CB 108.4 . . ?
C6C C6C H6CA 108.4 2_655 . ?
C6C C6C H6CB 108.4 2_655 . ?
H6CA C6C H6CB 107.5 . . ?
C7D O1D Cd01 96.4 . . ?
C7D O2D Cd01 87.1 . . ?
C8D O4D Cd01 99.4 . 1_455 ?
O5D N1D C5D 118.9 . . ?
O6D N1D O5D 123.2 . . ?
O6D N1D C5D 117.9 . . ?
C2D C1D C7D 121.5 . . ?
C6D C1D C2D 119.9 . . ?
C6D C1D C7D 118.6 . . ?
C1D C2D H2D 119.9 . . ?
C3D C2D C1D 120.3 . . ?
C3D C2D H2D 119.9 . . ?
C2D C3D C8D 121.1 . . ?
C4D C3D C2D 119.9 . . ?
C4D C3D C8D 119.0 . . ?
C3D C4D H4D 120.7 . . ?
C5D C4D C3D 118.7 . . ?
C5D C4D H4D 120.7 . . ?
C4D C5D N1D 118.9 . . ?
C6D C5D N1D 118.7 . . ?
C6D C5D C4D 122.4 . . ?
C1D C6D H6D 120.5 . . ?
C5D C6D C1D 118.9 . . ?
C5D C6D H6D 120.5 . . ?
O1D C7D C1D 117.3 . . ?
O2D C7D O1D 123.2 . . ?
O2D C7D C1D 119.5 . . ?
O3D C8D O4D 124.4 . . ?
O3D C8D C3D 119.3 . . ?
O4D C8D C3D 116.2 . . ?
C6Aa C7Aa H7AA 108.3 . . ?
C6Aa C7Aa H7AB 108.3 . . ?
C8Aa C7Aa H7AB 108.3 . . ?
H7AAa C7Aa H7AB 107.4 . . ?
C6Aa C7Aa C8A 116.0 . . ?
N2Aa C10Aa C9A 122.7 . . ?
C8Aa C9Aa H9A 121.7 . . ?
C10Aa C9Aa H9A 121.7 . . ?
C11Aa N2Aa C10A 117.6 . . ?
C8Aa C9Aa C10A 116.6 . . ?
N2Aa C10Aa H10A 118.7 . . ?
C9Aa C10Aa H10A 118.7 . . ?
C8Aa C12Aa C11A 118.6 . . ?
C12Aa C11Aa H11A 119.0 . . ?
N2Aa C11Aa H11A 119.0 . . ?
N2Aa C11Aa C12A 121.9 . . ?
C9Aa C8Aa C12A 120.4 . . ?
C11Aa C12Aa H12A 120.7 . . ?
C8Aa C12Aa H12A 120.7 . . ?
O1S1a C1S1a H1S1 113.3 . . ?
N1S1a C1S1a H1S1 113.3 . . ?
C1S1a N1S1a C2S1 117.6 . . ?
N1S1a C2S1a H2SA 109.5 . . ?
N1S1a C2S1a H2SB 109.5 . . ?
H2SAa C2S1a H2SB 109.5 . . ?
H2SBa C2S1a H2SC 109.5 . . ?
N1S1a C2S1a H2SC 109.5 . . ?
H2SAa C2S1a H2SC 109.5 . . ?
C1S1a N1S1a C3S1 124.0 . . ?
C2S1a N1S1a C3S1 118.3 . . ?
N1S1a C3S1a H3SA 109.5 . . ?
H3SAa C3S1a H3SB 109.5 . . ?
N1S1a C3S1a H3SB 109.5 . . ?
H3SBa C3S1a H3SC 109.5 . . ?
H3SAa C3S1a H3SC 109.5 . . ?
N1S1a C3S1a H3SC 109.5 . . ?
N1Bb Cd01 O2D 89.4 . . ?
N2Aa Cd01 O2D 92.6 1_554 . ?
N2Bb Cd01 O2D 99.1 1_554 . ?
N1Aa Cd01 O2D 89.3 . . ?
C2Bb C3Bb C6B 125.8 . . ?
C4Bb C3Bb C6B 117.2 . . ?
C7Bb C6Bb H6BA 109.1 . . ?
C3Bb C6Bb H6BA 109.1 . . ?
C3Bb C6Bb H6BB 109.1 . . ?
H6BAb C6Bb H6BB 107.8 . . ?
C7Bb C6Bb H6BB 109.1 . . ?
C3Bb C2Bb C1B 120.0 . . ?
N1Bb C1Bb H1B 118.0 . . ?
C2Bb C1Bb H1B 118.0 . . ?
N1Bb C1Bb C2B 124.0 . . ?
C3Bb C2Bb H2B 120.0 . . ?
C1Bb C2Bb H2B 120.0 . . ?
C2Bb C3Bb C4B 116.7 . . ?
N1Bb C5Bb C4B 118.3 . . ?
C5Bb C4Bb H4B 120.0 . . ?
C3Bb C4Bb H4B 120.0 . . ?
C1Bb N1Bb C5B 120.5 . . ?
C3Bb C4Bb C5B 120.0 . . ?
N1Bb C5Bb H5B 120.9 . . ?
C4Bb C5Bb H5B 120.9 . . ?
C4Aa C3Aa C6A 121.5 . . ?
C2Aa C3Aa C6A 124.8 . . ?
C3Aa C6Aa H6AA 109.4 . . ?
C7Aa C6Aa H6AA 109.4 . . ?
C7Aa C6Aa H6AB 109.4 . . ?
H6AAa C6Aa H6AB 108.0 . . ?
C3Aa C6Aa H6AB 109.4 . . ?
C10Bb C9Bb C8B 123.9 . . ?
C6Bb C7Bb C8B 112.7 . . ?
C12Bb C11Bb C8B 123.4 . . ?
C12Bb C11Bb H11B 118.3 . . ?
C8Bb C11Bb H11B 118.3 . . ?
C10Bb N2Bb C12B 110.4 . . ?
N2Bb C12Bb H12B 118.4 . . ?
C11Bb C12Bb H12B 118.4 . . ?
C11Bb C12Bb N2B 123.1 . . ?
N1Bb Cd01 N2B 171.4 . 1_554 ?
C9Bb C10Bb N2B 125.5 . . ?
C9Bb C8Bb C7B 131.0 . . ?
C3Bb C6Bb C7B 112.6 . . ?
C11Bb C8Bb C7B 118.2 . . ?
C6Bb C7Bb H7BA 109.1 . . ?
C8Bb C7Bb H7BA 109.1 . . ?
C6Bb C7Bb H7BB 109.1 . . ?
C8Bb C7Bb H7BB 109.1 . . ?
H7BAb C7Bb H7BB 107.8 . . ?
C11Bb C8Bb C9B 110.1 . . ?
C8Bb C9Bb H9B 118.0 . . ?
C10Bb C9Bb H9B 118.0 . . ?
N2Bb C10Bb H10B 117.2 . . ?
C9Bb C10Bb H10B 117.2 . . ?

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
C5Aa N1Aa C1Aa C2Aa -5.8 . . . . ?
Cd01 N1Aa C1Aa C2Aa 176.6 . . . . ?
N1Aa C1Aa C2Aa C3Aa -5.2 . . . . ?
C1Aa C2Aa C3Aa C4Aa 11.7 . . . . ?
C1Aa C2Aa C3Aa C6Aa -173.4 . . . . ?
C2Aa C3Aa C4Aa C5Aa -8.3 . . . . ?
C6Aa C3Aa C4Aa C5Aa 176.6 . . . . ?
C1Aa N1Aa C5Aa C4Aa 9.5 . . . . ?
Cd01 N1Aa C5Aa C4Aa -173.0 . . . . ?
C3Aa C4Aa C5Aa N1Aa -2.6 . . . . ?
C6Aa C7Aa C8Aa C9Aa 109.9 . . . . ?
C6Aa C7Aa C8Aa C12Aa -63.8 . . . . ?
C12Aa C8Aa C9Aa C10Aa -2.5 . . . . ?
C7Aa C8Aa C9Aa C10Aa -176.4 . . . . ?
C11Aa N2Aa C10Aa C9Aa 16.6 . . . . ?
Cd01 N2Aa C10Aa C9Aa 168.6 1_556 . . . ?
C8Aa C9Aa C10Aa N2Aa -7.0 . . . . ?
C10Aa N2Aa C11Aa C12Aa -16.8 . . . . ?
Cd01 N2Aa C11Aa C12Aa -168.2 1_556 . . . ?
C9Aa C8Aa C12Aa C11Aa 2.2 . . . . ?
C7Aa C8Aa C12Aa C11Aa 175.6 . . . . ?
N2Aa C11Aa C12Aa C8Aa 7.8 . . . . ?
C2S1a N1S1a C1S1a O1S1a -1.0 . . . . ?
C3S1a N1S1a C1S1a O1S1a 175.8 . . . . ?
C5C N1C C1C C2C 0.6 . . . . ?
Cd01 N1C C1C C2C 177.0 . . . . ?
N1C C1C C2C C3C -0.6 . . . . ?
C1C C2C C3C C4C 0.5 . . . . ?
C1C C2C C3C C6C -178.4 . . . . ?
C2C C3C C4C C5C -0.5 . . . . ?
C6C C3C C4C C5C 178.5 . . . . ?
C1C N1C C5C C4C -0.6 . . . . ?
Cd01 N1C C5C C4C -177.0 . . . . ?
C3C C4C C5C N1C 0.5 . . . . ?
C2C C3C C6C C6C -4.52(7) . . . 2_655 ?
C4C C3C C6C C6C 176.60(7) . . . 2_655 ?
C6D C1D C2D C3D 0.7 . . . . ?
C7D C1D C2D C3D -178.5 . . . . ?
C1D C2D C3D C4D -0.9 . . . . ?
C1D C2D C3D C8D 178.2 . . . . ?
C2D C3D C4D C5D 0.3 . . . . ?
C8D C3D C4D C5D -178.8 . . . . ?
C3D C4D C5D C6D 0.4 . . . . ?
C3D C4D C5D N1D 179.1 . . . . ?
O6D N1D C5D C6D -4.0 . . . . ?
O5D N1D C5D C6D 175.3 . . . . ?
O6D N1D C5D C4D 177.3 . . . . ?
O5D N1D C5D C4D -3.4 . . . . ?
C4D C5D C6D C1D -0.6 . . . . ?
N1D C5D C6D C1D -179.3 . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
C7D C1D C6D C5D 179.2 . . . . ?
Cd01 O2D C7D O1D 2.9 . . . . ?
Cd01 O2D C7D C1D -176.9 . . . . ?
Cd01 O1D C7D O2D -3.2 . . . . ?
Cd01 O1D C7D C1D 176.7 . . . . ?
C6D C1D C7D O2D 170.8 . . . . ?
C2D C1D C7D O2D -10.1 . . . . ?
C6D C1D C7D O1D -9.1 . . . . ?
C2D C1D C7D O1D 170.1 . . . . ?
Cd01 O4D C8D O3D 2.6 1_455 . . . ?
Cd01 O4D C8D C3D -176.9 1_455 . . . ?
C4D C3D C8D O3D -173.8 . . . . ?
C2D C3D C8D O3D 7.1 . . . . ?
C4D C3D C8D O4D 5.8 . . . . ?
C2D C3D C8D O4D -173.3 . . . . ?
N1Bb C1Bb C2Bb C3Bb 5.6 . . . . ?
C1Bb C2Bb C3Bb C4Bb -6.2 . . . . ?
C1Bb C2Bb C3Bb C6Bb -178.4 . . . . ?
C7Bb C6Bb C3Bb C2Bb 108.7 . . . . ?
C7Bb C6Bb C3Bb C4Bb -63.5 . . . . ?
C2Bb C3Bb C4Bb C5Bb 0.8 . . . . ?
C6Bb C3Bb C4Bb C5Bb 173.7 . . . . ?
C3Bb C4Bb C5Bb N1Bb 5.5 . . . . ?
C8Aa C7Aa C6Aa C3Aa 168.9 . . . . ?
C2Aa C3Aa C6Aa C7Aa 93.4 . . . . ?
C4Aa C3Aa C6Aa C7Aa -92.1 . . . . ?
C9Bb C8Bb C11Bb C12Bb -6.0 . . . . ?
C7Bb C8Bb C11Bb C12Bb -177.2 . . . . ?
C8Bb C11Bb C12Bb N2Bb -6.8 . . . . ?
C11Bb C12Bb N2Bb C10Bb 19.4 . . . . ?
C11Bb C12Bb N2Bb Cd01 -176.1 . . . 1_556 ?
C3Bb C6Bb C7Bb C8Bb -176.1 . . . . ?
C11Bb C8Bb C7Bb C6Bb -83.2 . . . . ?
C9Bb C8Bb C7Bb C6Bb 107.8 . . . . ?
C11Bb C8Bb C9Bb C10Bb 5.1 . . . . ?
C7Bb C8Bb C9Bb C10Bb 174.9 . . . . ?
C8Bb C9Bb C10Bb N2Bb 9.6 . . . . ?
C12Bb N2Bb C10Bb C9Bb -20.9 . . . . ?
Cd01 N2Bb C10Bb C9Bb 173.4 1_556 . . . ?
C2Bb C1Bb N1Bb C5Bb 1.1 . . . . ?
C2Bb C1Bb N1Bb Cd01 173.4 . . . . ?
C4Bb C5Bb N1Bb C1Bb -6.5 . . . . ?
C4Bb C5Bb N1Bb Cd01 -179.8 . . . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_373k
_database_code_depnum_ccdc_archive 'CCDC 1522207'
_audit_update_record             
;
2016-12-12 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_audit_creation_date             2016-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 Cd N4 O6'
_chemical_formula_sum            'C26 H21 Cd N4 O6'
_chemical_formula_weight         597.87
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.330(6)
_cell_length_b                   10.234(2)
_cell_length_c                   20.922(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.635(7)
_cell_angle_gamma                90
_cell_volume                     5476(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6876
_cell_measurement_temperature    373.15
_cell_measurement_theta_max      27.064
_cell_measurement_theta_min      3.000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1047 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.6468.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          1.22
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23205
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.643
_diffrn_reflns_theta_min         1.592
_diffrn_ambient_temperature      373.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4524
_reflns_number_total             8102
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.527
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8102
_refine_ls_number_restraints     1080
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0880P)²+6.9837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1884
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C1B
\\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim N1C \\sim C1C \\sim C2C
\\sim C3C \\sim C4C \\sim C5C \\sim C6C \\sim O3D \\sim O1E \\sim O2E \\sim O4E
\\sim O5E \\sim O6E \\sim N1E \\sim C1E \\sim C2E \\sim C3E \\sim C4E \\sim C5E
\\sim C6E \\sim C7E \\sim C8D \\sim C6A \\sim C2D \\sim C2A \\sim O5D \\sim C6D
\\sim C4A \\sim O2D \\sim N1D \\sim C4D \\sim C8E \\sim C1A \\sim C3A \\sim C5A
\\sim O1D \\sim O4D \\sim O6D \\sim C1D \\sim C3D \\sim C5D \\sim C7D: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 N1, N2, C7, C8, C9, C10, C11, C12, C1B, C2B, C3B, C4B, C5B, C6B, N1C, C1C,
 C2C, C3C, C4C, C5C, C6C, O3D, O1E, O2E, O4E, O5E, O6E, N1E, C1E, C2E, C3E, C4E,
  C5E, C6E, C7E, C8D, C6A, C2D, C2A, O5D, C6D, C4A, O2D, N1D, C4D, C8E, C1A,
 C3A, C5A, O1D, O4D, O6D, C1D, C3D, C5D, C7D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1B, C2B, C3B, C4B, C5B, C6B}
{O1D, O2D} sigma for 1-2: 0.02, 1-3: 0.04
as
{O1E, O2E}
{O4D, O5D, O6D, N1D, C1D, C2D, C3D, C4D, C5D, C6D, C7D, C8E} sigma for 1-2:
0.02, 1-3: 0.04
as
{O4E, O5E, O6E, N1E, C1E, C2E, C3E, C4E, C5E, C6E, C7E, C8D}
5. Others
 Sof(H7BC)=Sof(H7BD)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=
 Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=1-FVAR(1)
 Sof(H7AA)=Sof(H7AB)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=FVAR(1)
 Sof(O1E)=Sof(O2E)=Sof(O4E)=Sof(O5E)=Sof(O6E)=Sof(N1E)=Sof(C1E)=Sof(C2E)=
 Sof(H2E)=Sof(C3E)=Sof(C4E)=Sof(H4E)=Sof(C5E)=Sof(C6E)=Sof(H6E)=Sof(C7E)=
 Sof(C8E)=1-FVAR(2)
 Sof(C8D)=Sof(O4D)=Sof(O5D)=Sof(O6D)=Sof(N1D)=Sof(C1D)=Sof(C2D)=Sof(H2D)=
 Sof(C3D)=Sof(C4D)=Sof(H4D)=Sof(C5D)=Sof(C6D)=Sof(H6D)=Sof(C7D)=Sof(O1D)=
 Sof(O2D)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7BC,H7BD), C7(H7AA,H7AB), C6B(H6BA,H6BB), C6C(H6CA,H6CB), C6A(H6AA,H6AB)
6.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B),
 C1C(H1C), C2C(H2C), C4C(H4C), C5C(H5C), C2E(H2E), C4E(H4E), C6E(H6E), C1A(H1A),
  C2A(H2A), C4A(H4A), C5A(H5A), C2D(H2D), C4D(H4D), C6D(H6D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd -0.16332(2) -0.20258(3) -0.27751(2) 0.04469(14) Uani 1 1 d . . . . .
N1 N -0.07744(19) -0.1946(5) -0.1957(3) 0.0697(13) Uani 1 1 d . U . . .
N2 N 0.24857(17) -0.2941(4) 0.1454(2) 0.0498(9) Uani 1 1 d . U . . .
C7 C 0.0900(3) -0.2831(9) -0.0004(5) 0.108(3) Uani 1 1 d . U . . .
H7BC H 0.081967 -0.369801 -0.019963 0.130 Uiso 0.448(10) 1 calc R . P A 2
H7BD H 0.066570 -0.266054 0.024390 0.130 Uiso 0.448(10) 1 calc R . P A 2
H7AA H 0.084060 -0.359516 -0.029513 0.130 Uiso 0.552(10) 1 calc R . P A 1
H7AB H 0.065398 -0.285380 0.023623 0.130 Uiso 0.552(10) 1 calc R . P A 1
C8 C 0.1465(2) -0.2844(6) 0.0516(4) 0.0769(18) Uani 1 1 d . U . . .
C9 C 0.1883(3) -0.3154(7) 0.0330(4) 0.0819(19) Uani 1 1 d . U . . .
H9 H 0.182767 -0.333808 -0.012565 0.098 Uiso 1 1 calc R . . . .
C10 C 0.2381(3) -0.3199(6) 0.0798(3) 0.0677(16) Uani 1 1 d . U . . .
H10 H 0.265407 -0.341809 0.065192 0.081 Uiso 1 1 calc R . . . .
C11 C 0.2089(3) -0.2608(8) 0.1638(4) 0.0795(19) Uani 1 1 d . U . . .
H11 H 0.215536 -0.240198 0.209407 0.095 Uiso 1 1 calc R . . . .
C12 C 0.1581(3) -0.2549(9) 0.1191(4) 0.095(2) Uani 1 1 d . U . . .
H12 H 0.131550 -0.230764 0.134761 0.114 Uiso 1 1 calc R . . . .
C1B C -0.0588(7) -0.3071(15) -0.1620(11) 0.113(7) Uani 0.448(10) 1 d D U P A 2
H1B H -0.078907 -0.382664 -0.173232 0.135 Uiso 0.448(10) 1 calc R . P A 2
C2B C -0.0099(7) -0.3108(17) -0.1107(11) 0.123(8) Uani 0.448(10) 1 d D U P A 2
H2B H 0.003332 -0.390945 -0.091298 0.147 Uiso 0.448(10) 1 calc R . P A 2
C3B C 0.0180(8) -0.206(2) -0.0889(15) 0.122(8) Uani 0.448(10) 1 d D U P A 2
C4B C -0.0032(9) -0.093(2) -0.1198(14) 0.146(9) Uani 0.448(10) 1 d D U P A 2
H4B H 0.013511 -0.013853 -0.105584 0.176 Uiso 0.448(10) 1 calc R . P A 2
C5B C -0.0523(8) -0.101(2) -0.1754(13) 0.132(9) Uani 0.448(10) 1 d D U P A 2
H5B H -0.065581 -0.022623 -0.197498 0.158 Uiso 0.448(10) 1 calc R . P A 2
C6B C 0.0795(9) -0.199(3) -0.050(2) 0.116(9) Uani 0.448(10) 1 d D U P A 2
H6BA H 0.097786 -0.222152 -0.080929 0.139 Uiso 0.448(10) 1 calc R . P A 2
H6BB H 0.089883 -0.111885 -0.032831 0.139 Uiso 0.448(10) 1 calc R . P A 2
N1C N -0.19334(18) -0.2065(4) -0.1846(2) 0.0549(10) Uani 1 1 d . U . . .
C1C C -0.2072(3) -0.0980(6) -0.1617(3) 0.0765(18) Uani 1 1 d . U . . .
H1C H -0.207783 -0.021077 -0.185624 0.092 Uiso 1 1 calc R . . . .
C2C C -0.2208(3) -0.0921(7) -0.1048(4) 0.088(2) Uani 1 1 d . U . . .
H2C H -0.229203 -0.012038 -0.090318 0.106 Uiso 1 1 calc R . . . .
C3C C -0.2221(3) -0.2018(7) -0.0696(4) 0.084(2) Uani 1 1 d . U . . .
C4C C -0.2088(4) -0.3156(7) -0.0945(5) 0.113(3) Uani 1 1 d . U . . .
H4C H -0.209331 -0.394174 -0.072468 0.136 Uiso 1 1 calc R . . . .
C5C C -0.1947(4) -0.3148(6) -0.1518(4) 0.091(2) Uani 1 1 d . U . . .
H5C H -0.186020 -0.393236 -0.167596 0.109 Uiso 1 1 calc R . . . .
C6C C -0.2385(5) -0.1972(8) -0.0083(5) 0.122(3) Uani 1 1 d . U . . .
H6CA H -0.207692 -0.176680 0.030923 0.146 Uiso 1 1 calc R . . . .
H6CB H -0.262429 -0.124276 -0.014630 0.146 Uiso 1 1 calc R . . . .
O3D O -0.16295(14) 0.5529(3) -0.27018(19) 0.0564(10) Uani 1 1 d . U . . .
O1E O -0.1329(14) -0.046(2) -0.3402(17) 0.066(6) Uani 0.372(11) 1 d D U P B 2
O2E O -0.1645(8) 0.0192(14) -0.2659(11) 0.079(4) Uani 0.372(11) 1 d D U P B 2
O4E O -0.1264(11) 0.646(2) -0.339(2) 0.074(6) Uani 0.372(11) 1 d D U P B 2
O5E O -0.0055(16) 0.391(2) -0.406(3) 0.275(18) Uani 0.372(11) 1 d D U P B 2
O6E O -0.0076(15) 0.1921(19) -0.407(2) 0.218(14) Uani 0.372(11) 1 d D U P B 2
N1E N -0.0204(15) 0.2977(18) -0.391(2) 0.179(9) Uani 0.372(11) 1 d D U P B 2
C1E C -0.1228(13) 0.1829(16) -0.3261(18) 0.059(5) Uani 0.372(11) 1 d D U P B 2
C2E C -0.0819(10) 0.1782(14) -0.3495(14) 0.083(5) Uani 0.372(11) 1 d D U P B 2
H2E H -0.068612 0.098628 -0.357510 0.099 Uiso 0.372(11) 1 calc R . P B 2
C3E C -0.0609(12) 0.2948(15) -0.3608(19) 0.110(6) Uani 0.372(11) 1 d D U P B 2
C4E C -0.0802(9) 0.4133(15) -0.3491(14) 0.090(5) Uani 0.372(11) 1 d D U P B 2
H4E H -0.066508 0.490464 -0.359238 0.108 Uiso 0.372(11) 1 calc R . P B 2
C5E C -0.1197(10) 0.4179(18) -0.3221(15) 0.064(5) Uani 0.372(11) 1 d D U P B 2
C6E C -0.1435(17) 0.3034(17) -0.313(2) 0.059(5) Uani 0.372(11) 1 d D U P B 2
H6E H -0.171882 0.305268 -0.297976 0.071 Uiso 0.372(11) 1 calc R . P B 2
C7E C -0.1431(15) 0.056(2) -0.308(2) 0.054(5) Uani 0.372(11) 1 d D U P B 2
C8D C -0.1459(9) 0.5406(16) -0.3150(14) 0.051(3) Uani 0.628(11) 1 d D U P B 1
C1A C -0.0347(5) -0.2230(18) -0.2101(8) 0.104(5) Uani 0.552(10) 1 d D U P A 1
H1A H -0.039169 -0.249383 -0.254343 0.125 Uiso 0.552(10) 1 calc R . P A 1
C2A C 0.0154(5) -0.2156(19) -0.1637(8) 0.117(6) Uani 0.552(10) 1 d D U P A 1
H2A H 0.042929 -0.241660 -0.177179 0.140 Uiso 0.552(10) 1 calc R . P A 1
C3A C 0.0259(5) -0.1735(15) -0.1015(8) 0.074(3) Uani 0.552(10) 1 d D U P A 1
C4A C -0.0145(5) -0.116(2) -0.0895(8) 0.103(5) Uani 0.552(10) 1 d D U P A 1
H4A H -0.009326 -0.072332 -0.048744 0.123 Uiso 0.552(10) 1 calc R . P A 1
C5A C -0.0653(5) -0.1243(19) -0.1409(8) 0.095(5) Uani 0.552(10) 1 d D U P A 1
H5A H -0.091818 -0.075188 -0.134493 0.114 Uiso 0.552(10) 1 calc R . P A 1
C6A C 0.0815(6) -0.161(2) -0.0432(16) 0.092(5) Uani 0.552(10) 1 d D U P A 1
H6AA H 0.108567 -0.152273 -0.063057 0.111 Uiso 0.552(10) 1 calc R . P A 1
H6AB H 0.082631 -0.084114 -0.015410 0.111 Uiso 0.552(10) 1 calc R . P A 1
O4D O -0.1427(6) 0.6449(13) -0.3463(10) 0.057(3) Uani 0.628(11) 1 d D U P B 1
O5D O -0.0637(9) 0.3870(10) -0.4826(10) 0.214(9) Uani 0.628(11) 1 d D U P B 1
O6D O -0.0629(9) 0.1842(9) -0.4780(10) 0.197(9) Uani 0.628(11) 1 d D U P B 1
N1D N -0.0713(9) 0.2935(10) -0.4585(10) 0.149(6) Uani 0.628(11) 1 d D U P B 1
C1D C -0.1341(7) 0.1775(12) -0.3379(10) 0.059(4) Uani 0.628(11) 1 d D U P B 1
C2D C -0.1109(6) 0.1784(9) -0.3863(7) 0.077(4) Uani 0.628(11) 1 d D U P B 1
H2D H -0.104259 0.099895 -0.404158 0.092 Uiso 0.628(11) 1 calc R . P B 1
C3D C -0.0973(7) 0.2940(9) -0.4085(8) 0.092(4) Uani 0.628(11) 1 d D U P B 1
C4D C -0.1096(5) 0.4144(8) -0.3881(7) 0.073(3) Uani 0.628(11) 1 d D U P B 1
H4D H -0.102312 0.491832 -0.406212 0.088 Uiso 0.628(11) 1 calc R . P B 1
C5D C -0.1334(5) 0.4146(11) -0.3391(7) 0.052(3) Uani 0.628(11) 1 d D U P B 1
C6D C -0.1429(9) 0.2985(12) -0.3108(13) 0.049(3) Uani 0.628(11) 1 d D U P B 1
H6D H -0.154959 0.300345 -0.274394 0.058 Uiso 0.628(11) 1 calc R . P B 1
C7D C -0.1489(9) 0.0517(16) -0.3127(14) 0.052(3) Uani 0.628(11) 1 d D U P B 1
C8E C -0.1389(18) 0.561(3) -0.311(3) 0.061(5) Uani 0.372(11) 1 d D U P B 2
O1D O -0.1463(8) -0.0480(17) -0.3434(11) 0.066(4) Uani 0.628(11) 1 d D U P B 1
O2D O -0.1648(5) 0.0649(6) -0.2647(6) 0.063(2) Uani 0.628(11) 1 d D U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4Da Cd01 2.323(16) 1_565 ?
O4Eb Cd01 2.45(3) 1_565 ?
Cd01 N1 2.369(5) . ?
Cd01 N2 2.380(4) 8_445 ?
C1Bb H1B 0.9300 . ?
C1Bb C2B 1.388(16) . ?
C2Bb H2B 0.9300 . ?
C2Bb C3B 1.298(19) . ?
C3Bb C4B 1.35(2) . ?
C4Bb H4B 0.9300 . ?
C4Bb C5B 1.435(17) . ?
C5Bb H5B 0.9300 . ?
C3Bb C6B 1.588(19) . ?
C6Bb H6BA 0.9700 . ?
C6Bb H6BB 0.9700 . ?
Cd01 N1C 2.362(5) . ?
Cd01 O3D 2.507(3) 1_545 ?
Cd01 O1E 2.40(3) . ?
Cd01 O2E 2.284(15) . ?
Cd01 O4E 2.45(3) 1_545 ?
O5Eb N1E 1.128(17) . ?
O6Eb N1E 1.222(17) . ?
C1Eb C2E 1.372(17) . ?
C2Eb H2E 0.9300 . ?
C2Eb C3E 1.380(15) . ?
N1Eb C3E 1.453(17) . ?
C3Eb C4E 1.378(15) . ?
C4Eb H4E 0.9300 . ?
C4Eb C5E 1.384(16) . ?
C1Eb C6E 1.425(15) . ?
C5Eb C6E 1.388(15) . ?
C6Eb H6E 0.9300 . ?
O1Eb C7E 1.32(4) . ?
C1Eb C7E 1.511(13) . ?
O2Eb C7E 1.27(4) . ?
C1Aa H1A 0.9300 . ?
C1Aa C2A 1.374(15) . ?
C2Aa H2A 0.9300 . ?
C2Aa C3A 1.303(18) . ?
C3Aa C4A 1.349(18) . ?
C4Aa H4A 0.9300 . ?
C4Aa C5A 1.429(14) . ?
C5Aa H5A 0.9300 . ?
C3Aa C6A 1.583(15) . ?
C6Aa H6AA 0.9700 . ?
C6Aa H6AB 0.9700 . ?
Cd01 O4D 2.323(16) 1_545 ?
C8Da O4D 1.27(2) . ?
O5Da N1D 1.134(12) . ?
O6Da N1D 1.240(12) . ?
C1Da C2D 1.373(13) . ?
C2Da H2D 0.9300 . ?
N1Da C3D 1.458(13) . ?
C2Da C3D 1.369(11) . ?
C3Da C4D 1.384(10) . ?
C4Da H4D 0.9300 . ?
C8Da C5D 1.47(2) . ?
C4Da C5D 1.393(12) . ?
C5Da C6D 1.393(11) . ?
C1Da C6D 1.418(12) . ?
C6Da H6D 0.9300 . ?
C1Da C7D 1.499(11) . ?
O4Eb C8E 1.17(4) . ?
C5Eb C8E 1.60(4) . ?
C7Da O1D 1.22(3) . ?
Cd01 O1D 2.252(19) . ?
C7Da O2D 1.23(3) . ?
N1 C1B 1.353(16) . ?
N1 C5B 1.171(19) . ?
N1 C1A 1.338(14) . ?
N1 C5A 1.293(14) . ?
N2 Cd01 2.380(4) 8_546 ?
N2 C10 1.325(8) . ?
N2 C11 1.317(8) . ?
C7 H7BC 0.9700 . ?
C7 H7BD 0.9700 . ?
C7 H7AA 0.9700 . ?
C7 H7AB 0.9700 . ?
C7 C8 1.545(9) . ?
C7 C6B 1.30(4) . ?
C7 C6A 1.51(3) . ?
C8 C9 1.367(10) . ?
C8 C12 1.367(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.374(9) . ?
C12 H12 0.9300 . ?
N1C C1C 1.316(7) . ?
N1C C5C 1.310(7) . ?
C1C H1C 0.9300 . ?
C1C C2C 1.368(9) . ?
C2C H2C 0.9300 . ?
C2C C3C 1.350(9) . ?
C3C C4C 1.376(10) . ?
C3C C6C 1.501(10) . ?
C4C H4C 0.9300 . ?
C4C C5C 1.383(10) . ?
C5C H5C 0.9300 . ?
C6C C6C 1.355(14) 7_445 ?
C6C H6CA 0.9700 . ?
C6C H6CB 0.9700 . ?
O3D Cd01 2.507(3) 1_565 ?
O3D C8D 1.19(3) . ?
O3D C8E 1.24(5) . ?

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
N1 Cd01 N2 176.59(17) . 8_445 ?
C7Eb O2Eb Cd01 101.2(17) . . ?
C8Da O4Da Cd01 99.7(14) . 1_565 ?
N1 Cd01 O3D 90.51(15) . 1_545 ?
C8Eb O4Eb Cd01 87(3) . 1_565 ?
N1 Cd01 O1E 85.8(9) . . ?
N1 Cd01 O4E 85.1(8) . 1_545 ?
N2 Cd01 O3D 90.47(13) 8_445 1_545 ?
N2 Cd01 O1E 95.8(9) 8_445 . ?
N2 Cd01 O4E 98.1(8) 8_445 1_545 ?
N1C Cd01 N1 87.06(18) . . ?
C7Da O1Da Cd01 101.7(13) . . ?
C7Eb O1Eb Cd01 94.2(17) . . ?
O4Da Cd01 N1 94.4(4) 1_545 . ?
O1Da Cd01 N1 93.0(6) . . ?
O2Eb Cd01 N1 86.4(6) . . ?
O4Da Cd01 N2 88.8(4) 1_545 8_445 ?
O2Eb Cd01 N2 92.1(6) . 8_445 ?
O1Da Cd01 N2 88.4(6) . 8_445 ?
C3Bb C2Bb C1B 122.4(15) . . ?
C2Bb C1Bb H1B 119.7 . . ?
C3Bb C2Bb H2B 118.8 . . ?
C1Bb C2Bb H2B 118.8 . . ?
C2Bb C3Bb C4B 115.8(15) . . ?
C3Bb C4Bb H4B 121.2 . . ?
C5Bb C4Bb H4B 121.2 . . ?
C3Bb C4Bb C5B 117.7(18) . . ?
C4Bb C5Bb H5B 116.6 . . ?
C4Bb C3Bb C6B 114(2) . . ?
C2Bb C3Bb C6B 127.0(18) . . ?
C3Bb C6Bb H6BA 110.6 . . ?
C3Bb C6Bb H6BB 110.6 . . ?
H6BAb C6Bb H6BB 108.7 . . ?
O2Eb Cd01 N1C 84.7(5) . . ?
O4Da Cd01 N1C 136.8(4) 1_545 . ?
O1Da Cd01 N1C 136.2(4) . . ?
O1Eb Cd01 O3D 134.9(5) . 1_545 ?
O4Da C8Da O3D 115.7(17) . . ?
O1Da Cd01 O3D 137.9(4) . 1_545 ?
O4Da Cd01 O3D 51.0(4) 1_545 1_545 ?
O2Eb Cd01 O3D 170.2(5) . 1_545 ?
N1C Cd01 N2 89.75(16) . 8_445 ?
N1C Cd01 O3D 85.85(13) . 1_545 ?
N1C Cd01 O1E 138.6(6) . . ?
N1C Cd01 O4E 138.5(7) . 1_545 ?
O4Eb Cd01 O3D 53.6(6) 1_545 1_545 ?
O2Eb Cd01 O1E 54.1(5) . . ?
O2Eb C7Eb O1E 110.3(18) . . ?
O2Eb Cd01 O4E 135.1(8) . 1_545 ?
O1Eb Cd01 O4E 81.3(8) . 1_545 ?
C10 N2 Cd01 119.8(4) . 8_546 ?
C11 N2 Cd01 123.1(4) . 8_546 ?
C11 N2 C10 117.0(5) . . ?
C8 C7 H7BC 108.1 . . ?
O5Eb N1Eb O6E 120(2) . . ?
C8 C7 H7BD 108.1 . . ?
C2Eb C3Eb N1E 121.2(14) . . ?
C4Eb C3Eb N1E 117.1(14) . . ?
O2Eb C7Eb C1E 137(3) . . ?
C8 C7 H7AA 109.8 . . ?
C8 C7 H7AB 109.8 . . ?
C5Eb C6Eb C1E 117.7(17) . . ?
O1Eb C7Eb C1E 113(2) . . ?
C1Eb C2Eb H2E 121.0 . . ?
C3Eb C2Eb H2E 121.0 . . ?
C1Eb C2Eb C3E 118.1(13) . . ?
O5Eb N1Eb C3E 123.3(18) . . ?
C9 C8 C7 122.0(8) . . ?
O6Eb N1Eb C3E 116.2(17) . . ?
C12 C8 C7 122.4(8) . . ?
C12 C8 C9 115.6(6) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.5(7) . . ?
C10 C9 H9 119.3 . . ?
N2 C10 C9 122.2(6) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N2 C11 H11 118.3 . . ?
N2 C11 C12 123.3(7) . . ?
C12 C11 H11 118.3 . . ?
C8 C12 C11 120.4(7) . . ?
C8 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C1C N1C Cd01 120.8(4) . . ?
C2Eb C3Eb C4E 121.5(14) . . ?
C3Eb C4Eb H4E 119.9 . . ?
C5Eb C4Eb H4E 119.9 . . ?
C3Eb C4Eb C5E 120.3(14) . . ?
O4Eb C8Eb C5E 116(4) . . ?
C4Eb C5Eb C6E 120.1(15) . . ?
C2Eb C1Eb C6E 122.1(13) . . ?
C5Eb C6Eb H6E 121.2 . . ?
C1Eb C6Eb H6E 121.2 . . ?
C2Eb C1Eb C7E 118.4(16) . . ?
C6Eb C1Eb C7E 119.2(16) . . ?
C4Da C5Da C8D 118.7(11) . . ?
C6Da C5Da C8D 120.1(12) . . ?
C5C N1C Cd01 121.8(4) . . ?
C5C N1C C1C 117.3(6) . . ?
N1C C1C H1C 118.2 . . ?
N1C C1C C2C 123.7(6) . . ?
C2C C1C H1C 118.2 . . ?
C1C C2C H2C 119.8 . . ?
C3C C2C C1C 120.4(6) . . ?
C3C C2C H2C 119.8 . . ?
C2C C3C C4C 115.8(7) . . ?
C2C C3C C6C 120.9(7) . . ?
C4C C3C C6C 123.2(7) . . ?
C3C C4C H4C 119.5 . . ?
C3C C4C C5C 121.0(6) . . ?
C5C C4C H4C 119.5 . . ?
N1C C5C C4C 121.7(6) . . ?
N1C C5C H5C 119.1 . . ?
C4C C5C H5C 119.1 . . ?
C3C C6C H6CA 107.3 . . ?
C3C C6C H6CB 107.3 . . ?
C6C C6C C3C 120.0(9) 7_445 . ?
C6C C6C H6CA 107.3 7_445 . ?
C3Aa C2Aa C1A 122.5(14) . . ?
C2Aa C1Aa H1A 117.9 . . ?
C1Aa C2Aa H2A 118.7 . . ?
C3Aa C2Aa H2A 118.7 . . ?
C2Aa C3Aa C4A 115.0(11) . . ?
C3Aa C4Aa H4A 120.7 . . ?
C5Aa C4Aa H4A 120.7 . . ?
C3Aa C4Aa C5A 118.5(13) . . ?
C4Aa C5Aa H5A 117.4 . . ?
C4Aa C3Aa C6A 116.6(16) . . ?
C2Aa C3Aa C6A 127.6(16) . . ?
C3Aa C6Aa H6AA 110.3 . . ?
H6AAa C6Aa H6AB 108.6 . . ?
C3Aa C6Aa H6AB 110.3 . . ?
O1Da Cd01 O4D 86.9(5) . 1_545 ?
O5Da N1Da O6D 122.1(12) . . ?
C2Da C3Da N1D 120.0(8) . . ?
C4Da C3Da N1D 117.2(8) . . ?
O1Da C7Da C1D 117.4(18) . . ?
C6C C6C H6CB 107.3 7_445 . ?
H6CA C6C H6CB 106.9 . . ?
O2Da C7Da C1D 114.1(14) . . ?
C5Da C6Da C1D 119.5(12) . . ?
C3Da C2Da C1D 120.5(8) . . ?
C1Da C2Da H2D 119.8 . . ?
C3Da C2Da H2D 119.8 . . ?
O5Da N1Da C3D 121.8(10) . . ?
O6Da N1Da C3D 115.6(9) . . ?
C2Da C3Da C4D 122.7(9) . . ?
C5Da C4Da H4D 121.4 . . ?
C3Da C4Da H4D 121.4 . . ?
C3Da C4Da C5D 117.1(8) . . ?
O4Da C8Da C5D 120(2) . . ?
C2Da C1Da C6D 118.5(9) . . ?
C4Da C5Da C6D 121.1(9) . . ?
C1Da C6Da H6D 120.3 . . ?
C5Da C6Da H6D 120.3 . . ?
C6Da C1Da C7D 120.3(12) . . ?
C2Da C1Da C7D 121.2(11) . . ?
C6Eb C5Eb C8E 124(2) . . ?
C4Eb C5Eb C8E 116(2) . . ?
O1Da C7Da O2D 128.4(14) . . ?
C1Aa N1 Cd01 123.5(7) . . ?
C1Bb N1 Cd01 116.3(7) . . ?
C5Bb N1 Cd01 126.6(10) . . ?
C5Aa N1 Cd01 122.6(7) . . ?
C5Bb N1 C1B 116.4(12) . . ?
C5Aa N1 C1A 110.4(9) . . ?
C6Bb C7 H7BC 108.1 . . ?
C6Bb C7 H7BD 108.1 . . ?
H7BCb C7 H7BD 107.3 . . ?
C6Aa C7 H7AA 109.8 . . ?
C6Aa C7 H7AB 109.8 . . ?
H7AAa C7 H7AB 108.3 . . ?
C6Bb C7 C8 116.9(13) . . ?
C6Aa C7 C8 109.3(8) . . ?
C8Eb O3D Cd01 83.4(15) . 1_565 ?
C8Da O3D Cd01 92.9(8) . 1_565 ?
N1 C1Bb H1B 119.7 . . ?
N1 C1Bb C2B 120.6(14) . . ?
N1 C5Bb C4B 126.7(18) . . ?
N1 C5Bb H5B 116.6 . . ?
N1 C1Aa H1A 117.9 . . ?
N1 C1Aa C2A 124.2(13) . . ?
N1 C5Aa C4A 125.3(12) . . ?
N1 C5Aa H5A 117.4 . . ?
C7 C6Bb C3B 106(3) . . ?
C7 C6Bb H6BA 110.6 . . ?
C7 C6Bb H6BB 110.6 . . ?
C7 C6Aa C3A 107.0(13) . . ?
C7 C6Aa H6AA 110.3 . . ?
C7 C6Aa H6AB 110.3 . . ?
O3D C8Eb O4E 136(4) . . ?
O3D C8Eb C5E 109(3) . . ?
O3D C8Da C5D 124.5(14) . . ?

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
C6Bb C7 C8 C9 -63(3) . . . . ?
C6Aa C7 C8 C9 -76.7(17) . . . . ?
C1Aa C2Aa C3Aa C6Aa 179.7(18) . . . . ?
C3Da C4Da C5Da C8Da 178.6(16) . . . . ?
C6Bb C7 C8 C12 117(2) . . . . ?
C1Da C2Da C3Da N1Da 178.3(19) . . . . ?
C2Da C3Da C4Da C5Da 5(2) . . . . ?
O5Da N1Da C3Da C2Da 173(2) . . . . ?
C6Da C1Da C2Da C3Da -1(3) . . . . ?
C2Eb C1Eb C7Eb O2Eb 150(4) . . . . ?
O4Da C8Da C5Da C4Da 11(3) . . . . ?
C6Aa C7 C8 C12 103.4(17) . . . . ?
C2Da C1Da C6Da C5Da 7(3) . . . . ?
C6Da C1Da C7Da O1Da 171(2) . . . . ?
C2Eb C1Eb C7Eb O1Eb -24(5) . . . . ?
C1Aa C2Aa C3Aa C4Aa -11(3) . . . . ?
C6Aa C3Aa C4Aa C5Aa 179.5(18) . . . . ?
C5Da C8Da O4Da Cd01 -177.3(15) . . . 1_565 ?
C1Da C2Da C3Da C4Da -5(3) . . . . ?
C1Bb C2Bb C3Bb C4Bb -1(6) . . . . ?
O5Da N1Da C3Da C4Da -4(3) . . . . ?
O6Da N1Da C3Da C4Da -176.8(19) . . . . ?
C3Da C4Da C5Da C6Da 2(2) . . . . ?
C1Bb C2Bb C3Bb C6Bb -158(4) . . . . ?
C4Da C5Da C6Da C1Da -8(3) . . . . ?
C8Da C5Da C6Da C1Da 176(2) . . . . ?
C2Da C1Da C7Da O1Da -10(3) . . . . ?
C2Bb C3Bb C4Bb C5Bb -3(6) . . . . ?
C6Eb C1Eb C7Eb O2Eb -25(7) . . . . ?
C4Eb C5Eb C8Eb O4Eb 16(5) . . . . ?
Cd01 O2Eb C7Eb C1Eb -171(4) . . . . ?
C6Bb C3Bb C4Bb C5Bb 157(3) . . . . ?
C2Eb C3Eb C4Eb C5Eb 3(5) . . . . ?
C2Aa C3Aa C4Aa C5Aa 9(3) . . . . ?
N1Eb C3Eb C4Eb C5Eb 178(3) . . . . ?
C6Eb C1Eb C2Eb C3Eb -1(5) . . . . ?
C3Eb C4Eb C5Eb C6Eb -6(5) . . . . ?
C7Da C1Da C2Da C3Da -179.6(18) . . . . ?
C3Eb C4Eb C5Eb C8Eb 180(3) . . . . ?
C7Eb C1Eb C2Eb C3Eb -175(3) . . . . ?
C4Eb C5Eb C6Eb C1Eb 5(6) . . . . ?
O6Da N1Da C3Da C2Da 0(3) . . . . ?
C8Eb C5Eb C6Eb C1Eb 179(4) . . . . ?
C1Eb C2Eb C3Eb C4Eb 0(5) . . . . ?
C2Eb C1Eb C6Eb C5Eb -2(7) . . . . ?
N1Da C3Da C4Da C5Da -178.6(16) . . . . ?
C7Eb C1Eb C6Eb C5Eb 172(4) . . . . ?
C1Eb C2Eb C3Eb N1Eb -175(4) . . . . ?
Cd01 O2Eb C7Eb O1Eb 3(4) . . . . ?
O4Da C8Da C5Da C6Da -172(2) . . . . ?
C1Da C7Da O1Da Cd01 173.8(17) . . . . ?
O5Eb N1Eb C3Eb C2Eb 173(5) . . . . ?
Cd01 O1Eb C7Eb O2Eb -3(3) . . . . ?
C7Da C1Da C6Da C5Da -174(2) . . . . ?
Cd01 O1Eb C7Eb C1Eb 173(3) . . . . ?
O6Eb N1Eb C3Eb C2Eb 2(6) . . . . ?
Cd01 O4Eb C8Eb C5Eb -173(3) 1_565 . . . ?
C6Da C1Da C7Da O2Da -5(3) . . . . ?
C6Eb C5Eb C8Eb O4Eb -158(4) . . . . ?
O5Eb N1Eb C3Eb C4Eb -2(7) . . . . ?
C6Eb C1Eb C7Eb O1Eb 161(4) . . . . ?
O2Da C7Da O1Da Cd01 -10(3) . . . . ?
O6Eb N1Eb C3Eb C4Eb -173(4) . . . . ?
C2Da C1Da C7Da O2Da 173(2) . . . . ?
C3Aa C4Aa C5Aa N1 8(3) . . . . ?
C3Bb C4Bb C5Bb N1 3(6) . . . . ?
C4Bb C3Bb C6Bb C7 151(3) . . . . ?
C4Aa C3Aa C6Aa C7 96(2) . . . . ?
C2Aa C3Aa C6Aa C7 -96(3) . . . . ?
C2Bb C3Bb C6Bb C7 -51(5) . . . . ?
C4Eb C5Eb C8Eb O3D -162(3) . . . . ?
C6Eb C5Eb C8Eb O3D 24(5) . . . . ?
Cd01 O4Eb C8Eb O3D 3(6) 1_565 . . . ?
Cd01 N1 C5Bb C4Bb 171(2) . . . . ?
C1Bb N1 C5Bb C4Bb 2(4) . . . . ?
C5Bb N1 C1Bb C2Bb -6(4) . . . . ?
Cd01 N1 C1Aa C2Aa 178.3(14) . . . . ?
Cd01 N1 C1Bb C2Bb -176.9(19) . . . . ?
C1Aa N1 C5Aa C4Aa -21(2) . . . . ?
Cd01 N1 C5Aa C4Aa 179.5(15) . . . . ?
C5Aa N1 C1Aa C2Aa 19(2) . . . . ?
Cd01 N2 C10 C9 -178.0(5) 8_546 . . . ?
Cd01 N2 C11 C12 178.0(6) 8_546 . . . ?
Cd01 N1C C1C C2C -174.5(6) . . . . ?
Cd01 N1C C5C C4C 175.4(8) . . . . ?
Cd01 O3D C8Eb C5Eb 174(3) 1_565 . . . ?
Cd01 O3D C8Eb O4Eb -3(6) 1_565 . . . ?
Cd01 O3D C8Da O4Da -7.4(18) 1_565 . . . ?
Cd01 O3D C8Da C5Da 178.3(19) 1_565 . . . ?
N1 C1Bb C2Bb C3Bb 6(4) . . . . ?
N1 C1Aa C2Aa C3Aa -3(3) . . . . ?
N2 C11 C12 C8 0.0(14) . . . . ?
C7 C8 C9 C10 -178.1(7) . . . . ?
C7 C8 C12 C11 178.2(7) . . . . ?
C8 C7 C6Aa C3Aa 172.7(14) . . . . ?
C8 C7 C6Bb C3Bb -172.6(16) . . . . ?
C8 C9 C10 N2 -0.3(11) . . . . ?
C9 C8 C12 C11 -1.7(12) . . . . ?
C10 N2 C11 C12 1.5(11) . . . . ?
C11 N2 C10 C9 -1.4(9) . . . . ?
C12 C8 C9 C10 1.8(11) . . . . ?
N1C C1C C2C C3C -2.0(13) . . . . ?
C1C N1C C5C C4C -1.7(13) . . . . ?
C1C C2C C3C C4C 0.3(14) . . . . ?
C1C C2C C3C C6C -178.1(8) . . . . ?
C2C C3C C4C C5C 0.5(15) . . . . ?
C2C C3C C6C C6C 151.0(14) . . . 7_445 ?
C3C C4C C5C N1C 0.1(16) . . . . ?
C4C C3C C6C C6C -27(2) . . . 7_445 ?
C5C N1C C1C C2C 2.6(11) . . . . ?
C6C C3C C4C C5C 179.0(10) . . . . ?
O3D C8Da C5Da C6Da 2(3) . . . . ?
O3D C8Da C5Da C4Da -174.7(18) . . . . ?
O3D C8Da O4Da Cd01 8.1(19) . . . 1_565 ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
