# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1579334'
loop_
_audit_author_name
_audit_author_address
'tao wang'
;Yunnan University
China
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;
_audit_creation_date             2019-05-09
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r5585)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H42 Cd3 N4 O16'
_chemical_formula_sum            'C46 H42 Cd3 N4 O16'
_chemical_formula_weight         1244.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.299(5)
_cell_length_b                   10.721(6)
_cell_length_c                   11.773(6)
_cell_angle_alpha                97.149(6)
_cell_angle_beta                 112.393(6)
_cell_angle_gamma                90.846(6)
_cell_volume                     1189.8(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3924
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.403
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9249
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.890
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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                3369
_reflns_number_total             4125
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXL-2014 (Sheldrick, 2014)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         4125
_refine_ls_number_restraints     296
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      0.976
_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)+(0.0273P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C6-C7
 1.38 with sigma of 0.01
 N2-C8 \\sim N2A-C8A
 with sigma of 0.02
 N2-C12 \\sim N2A-C12A
 with sigma of 0.02
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C10-C7 \\sim C10A-C7A
 with sigma of 0.02
 C8-H8 \\sim C8A-H8A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C12-H12 \\sim C12A-H12A
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 C9-H9 \\sim C9A-H9A
 with sigma of 0.02
 C11-H11 \\sim C11A-H11A
 with sigma of 0.02
 C7-H7 \\sim C7A-H7A
 with sigma of 0.02
 C7-C6 \\sim C7A-C6A
 with sigma of 0.02
 C6-H6 \\sim C6A-H6A
 with sigma of 0.02
 N2-H8 \\sim N2A-H8A
 with sigma of 0.04
 N2-H12 \\sim N2A-H12A
 with sigma of 0.04
 N2-C9 \\sim N2A-C9A
 with sigma of 0.04
 N2-C11 \\sim N2A-C11A
 with sigma of 0.04
 C10-C8 \\sim C10A-C8A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C10-H9 \\sim C10A-H9A
 with sigma of 0.04
 C10-H11 \\sim C10A-H11A
 with sigma of 0.04
 C10-H7 \\sim C10A-H7A
 with sigma of 0.04
 C10-C6 \\sim C10A-C6A
 with sigma of 0.04
 C8-C12 \\sim C8A-C12A
 with sigma of 0.04
 C8-H9 \\sim C8A-H9A
 with sigma of 0.04
 H8-C9 \\sim H8A-C9A
 with sigma of 0.04
 C12-H11 \\sim C12A-H11A
 with sigma of 0.04
 H12-C11 \\sim H12A-C11A
 with sigma of 0.04
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C9-C7 \\sim C9A-C7A
 with sigma of 0.04
 C11-C7 \\sim C11A-C7A
 with sigma of 0.04
 C7-H6 \\sim C7A-H6A
 with sigma of 0.04
 H7-C6 \\sim H7A-C6A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C3-C6 \\sim C3A-C6A
 with sigma of 0.02
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C3-H6 \\sim C3A-H6A
 with sigma of 0.04
 C4-C2 \\sim C4A-C2A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 Cd1-N1 \\sim Cd1-N1A
 with sigma of 0.02
 N1-C1 \\sim N1A-C1A
 with sigma of 0.02
 N1-C5 \\sim N1A-C5A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 Cd1-C1 \\sim Cd1-C1A
 with sigma of 0.04
 Cd1-C5 \\sim Cd1-C5A
 with sigma of 0.04
 N1-C4 \\sim N1A-C4A
 with sigma of 0.04
 N1-C2 \\sim N1A-C2A
 with sigma of 0.04
 C3-C1 \\sim C3A-C1A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C1-C5 \\sim C1A-C5A
 with sigma of 0.04
3. Rigid bond restraints
 O6, C23
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O6 \\sim C23: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(N1A) \\sim
Ueq, Uanis(C1A) \\sim Ueq, Uanis(C5A) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N1, N2, C10, C3, C8, C12, C1, C4, C5, C9, C2, C11, C7, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1A, C2A, C5A, N2A, C7A, C10A, C9A, C3A, C11A, C8A, C6A, H8A, C12A, H9A, H12A,
  C1A, H11A, H7A, C4A, H6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(N2A)=Sof(C10A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(N1A)=
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C8A)=Sof(H8A)=Sof(C12A)=Sof(H12A)=
 Sof(C9A)=Sof(H9A)=Sof(C11A)=Sof(H11A)=Sof(C7A)=Sof(H7A)=Sof(C6A)=Sof(H6A)=1-
 FVAR(1)
 Sof(N1)=Sof(N2)=Sof(C10)=Sof(C3)=Sof(C8)=Sof(H8)=Sof(C12)=Sof(H12)=Sof(C1)=
 Sof(H1)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C9)=Sof(H9)=Sof(C2)=Sof(H2)=
 Sof(C11)=Sof(H11)=Sof(C7)=Sof(H7)=Sof(C6)=Sof(H6)=FVAR(1)
7.a Rotating group:
 O1W(H1WA,H1WB)
7.b Ternary CH refined with riding coordinates:
 C20(H20)
7.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C15(H15), C8(H8), C12(H12), C18(H18), C1(H1), C17(H17), C14(H14),
 C4(H4), C5(H5), C9(H9), C2(H2), C11(H11), C7(H7), C6(H6), C4A(H4A), C5A(H5A),
 C1A(H1A), C2A(H2A)
7.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.000000 0.500000 0.02789(8) Uani 1 2 d DS T P . .
Cd2 Cd 0.34840(2) 0.09710(2) 0.16654(2) 0.03542(8) Uani 1 1 d . . . . .
O6 O 0.5230(2) 0.01388(19) 0.31742(17) 0.0404(5) Uani 1 1 d . U . . .
O7 O 0.5852(2) -0.0098(2) 0.15808(19) 0.0563(6) Uani 1 1 d . . . . .
O3 O 0.8840(2) -0.22860(18) 0.47868(18) 0.0409(5) Uani 1 1 d . . . . .
O4 O 0.4611(3) -0.7153(2) 0.2433(2) 0.0772(8) Uani 1 1 d . . . . .
O1 O 0.6937(2) -0.1137(2) 0.55112(19) 0.0483(6) Uani 1 1 d . . . . .
O2 O 0.8095(2) -0.1411(2) 0.74868(19) 0.0525(6) Uani 1 1 d . . . . .
O5 O 0.4469(3) -0.6399(2) 0.0746(2) 0.0914(10) Uani 1 1 d . . . . .
N1 N 0.6502(16) 0.1804(11) 0.5909(14) 0.036(2) Uani 0.608(8) 1 d D U . A 1
N2 N 1.2183(12) 0.9070(11) 1.0681(16) 0.033(2) Uani 0.608(8) 1 d D U . A 1
C23 C 0.6062(3) -0.0216(3) 0.2664(3) 0.0415(7) Uani 1 1 d . U . . .
H23 H 0.687171 -0.058495 0.312477 0.050 Uiso 1 1 calc R . . . .
C21 C 0.7942(3) -0.1465(3) 0.6377(3) 0.0340(7) Uani 1 1 d . . . . .
C16 C 0.7884(3) -0.3288(3) 0.4147(3) 0.0356(7) Uani 1 1 d . . . . .
C10 C 1.0460(7) 0.6886(6) 0.9408(6) 0.0329(15) Uani 0.608(8) 1 d D U . A 1
C3 C 0.8476(6) 0.3831(6) 0.7220(6) 0.0313(15) Uani 0.608(8) 1 d D U . A 1
C15 C 0.7405(3) -0.3407(3) 0.2865(3) 0.0385(7) Uani 1 1 d . . . . .
H15 H 0.772238 -0.282028 0.249350 0.046 Uiso 1 1 calc R . . . .
C8 C 1.0957(14) 0.8783(11) 1.0775(14) 0.035(2) Uani 0.608(8) 1 d D U . A 1
H8 H 1.067734 0.934810 1.129104 0.042 Uiso 0.608(8) 1 calc DR . . A 1
C12 C 1.2578(10) 0.8229(11) 0.9970(16) 0.043(2) Uani 0.608(8) 1 d D U . A 1
H12 H 1.343458 0.837868 0.989991 0.051 Uiso 0.608(8) 1 calc DR . . A 1
C22 C 1.0421(3) -0.1015(4) 0.6595(3) 0.0620(10) Uani 1 1 d . . . . .
H22A H 1.120261 -0.136285 0.644268 0.093 Uiso 1 1 calc GR . . . .
H22B H 1.068223 -0.078459 0.747195 0.093 Uiso 1 1 calc GR . . . .
H22C H 1.016310 -0.028192 0.618772 0.093 Uiso 1 1 calc GR . . . .
C18 C 0.6474(4) -0.5155(3) 0.3965(3) 0.0501(9) Uani 1 1 d . . . . .
H18 H 0.617342 -0.574800 0.434078 0.060 Uiso 1 1 calc R . . . .
C1 C 0.6197(12) 0.2733(12) 0.6608(11) 0.042(2) Uani 0.608(8) 1 d D U . A 1
H1 H 0.530525 0.271224 0.663248 0.050 Uiso 0.608(8) 1 calc R . . A 1
C20 C 0.9192(3) -0.1979(3) 0.6100(3) 0.0395(7) Uani 1 1 d . . . . .
H20 H 0.947291 -0.273831 0.649488 0.047 Uiso 1 1 calc R . . . .
C17 C 0.7393(4) -0.4163(3) 0.4696(3) 0.0495(9) Uani 1 1 d . . . . .
H17 H 0.768628 -0.407650 0.555485 0.059 Uiso 1 1 calc R . . . .
C14 C 0.6458(3) -0.4394(3) 0.2133(3) 0.0406(7) Uani 1 1 d . . . . .
H14 H 0.613502 -0.445968 0.127371 0.049 Uiso 1 1 calc R . . . .
C13 C 0.5983(3) -0.5294(3) 0.2678(3) 0.0385(7) Uani 1 1 d . . . . .
C4 C 0.8734(8) 0.2865(7) 0.6458(8) 0.0439(19) Uani 0.608(8) 1 d D U . A 1
H4 H 0.958770 0.288264 0.636015 0.053 Uiso 0.608(8) 1 calc R . . A 1
C19 C 0.4951(4) -0.6366(3) 0.1882(3) 0.0462(8) Uani 1 1 d . . . . .
C5 C 0.7772(13) 0.1902(11) 0.5857(14) 0.046(2) Uani 0.608(8) 1 d D U . A 1
H5 H 0.800570 0.126138 0.537318 0.055 Uiso 0.608(8) 1 calc R . . A 1
C9 C 1.0111(9) 0.7760(7) 1.0193(8) 0.0370(17) Uani 0.608(8) 1 d D U . A 1
H9 H 0.928020 0.763153 1.031327 0.044 Uiso 0.608(8) 1 calc DR . . A 1
C2 C 0.7172(8) 0.3746(7) 0.7314(8) 0.0411(18) Uani 0.608(8) 1 d D U . A 1
H2 H 0.694637 0.435090 0.783543 0.049 Uiso 0.608(8) 1 calc R . . A 1
C11 C 1.1733(8) 0.7101(7) 0.9306(7) 0.0424(18) Uani 0.608(8) 1 d D U . A 1
H11 H 1.203508 0.652492 0.881578 0.051 Uiso 0.608(8) 1 calc DR . . A 1
C7 C 0.9427(7) 0.5813(5) 0.8701(5) 0.0413(15) Uani 0.608(8) 1 d D U . A 1
H7 H 0.859165 0.579855 0.883202 0.050 Uiso 0.608(8) 1 calc DR . . A 1
C6 C 0.9540(7) 0.4866(5) 0.7904(5) 0.0414(15) Uani 0.608(8) 1 d D U . A 1
H6 H 1.037234 0.486176 0.776800 0.050 Uiso 0.608(8) 1 calc DR . . A 1
O1W O 0.2885(2) 0.1544(2) -0.02647(17) 0.0441(5) Uani 1 1 d . . . . .
H1WA H 0.324158 0.105102 -0.072369 0.066 Uiso 1 1 d GR . . . .
H1WB H 0.320568 0.233082 -0.021929 0.066 Uiso 1 1 d GR . . . .
N2A N 1.2464(18) 0.8943(17) 1.070(3) 0.029(3) Uani 0.392(8) 1 d D U . A 2
C10A C 1.0927(11) 0.6724(10) 0.9277(10) 0.038(3) Uani 0.392(8) 1 d D U . A 2
C3A C 0.8092(11) 0.4025(9) 0.7450(10) 0.031(2) Uani 0.392(8) 1 d D U . A 2
C4A C 0.6781(12) 0.3718(12) 0.7465(13) 0.042(3) Uani 0.392(8) 1 d D U . A 2
H4A H 0.642032 0.426008 0.793577 0.051 Uiso 0.392(8) 1 calc R . . A 2
C5A C 0.6039(18) 0.2664(18) 0.6819(17) 0.039(3) Uani 0.392(8) 1 d D U . A 2
H5A H 0.519231 0.248241 0.689437 0.046 Uiso 0.392(8) 1 calc R . . A 2
N1A N 0.642(2) 0.1836(17) 0.606(2) 0.030(3) Uani 0.392(8) 1 d D U . A 2
C1A C 0.7641(17) 0.2125(15) 0.5988(19) 0.037(3) Uani 0.392(8) 1 d D U . A 2
H1A H 0.792635 0.159403 0.545160 0.045 Uiso 0.392(8) 1 calc R . . A 2
C2A C 0.8537(12) 0.3208(10) 0.6690(11) 0.038(3) Uani 0.392(8) 1 d D U . A 2
H2A H 0.940200 0.336060 0.663773 0.046 Uiso 0.392(8) 1 calc R . . A 2
C8A C 1.2945(17) 0.8131(18) 1.002(3) 0.045(4) Uani 0.392(8) 1 d D U . A 2
H8A H 1.386(4) 0.828(5) 1.007(7) 0.08(3) Uiso 0.392(8) 1 d D U . A 2
C12A C 1.120(2) 0.8666(18) 1.067(2) 0.037(4) Uani 0.392(8) 1 d D U . A 2
H12A H 1.076(5) 0.930(4) 1.098(6) 0.03(2) Uiso 0.392(8) 1 d D U . A 2
C9A C 1.2264(12) 0.7086(12) 0.9350(14) 0.047(3) Uani 0.392(8) 1 d D U . A 2
H9A H 1.267(5) 0.664(5) 0.885(5) 0.06(3) Uiso 0.392(8) 1 d D U . A 2
C11A C 1.0357(13) 0.7532(12) 0.9947(12) 0.035(3) Uani 0.392(8) 1 d D U . A 2
H11A H 0.961(9) 0.724(7) 1.013(10) 0.17(7) Uiso 0.392(8) 1 d D U . A 2
C7A C 1.0177(9) 0.5535(8) 0.8500(9) 0.047(2) Uani 0.392(8) 1 d D U . A 2
H7A H 1.067(6) 0.504(6) 0.811(9) 0.13(5) Uiso 0.392(8) 1 d D U . A 2
C6A C 0.8894(9) 0.5172(8) 0.8241(9) 0.047(3) Uani 0.392(8) 1 d D U . A 2
H6A H 0.830(4) 0.578(4) 0.839(7) 0.06(3) Uiso 0.392(8) 1 d D U . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O6 2.273(2) 2_656 ?
Cd1 O6 2.273(2) . ?
Cd1 O1 2.274(2) . ?
Cd1 O1 2.274(2) 2_656 ?
Cd1 N1 2.327(7) . ?
Cd1 N1 2.327(7) 2_656 ?
Cd1 N1A 2.342(10) 2_656 ?
Cd1 N1A 2.342(10) . ?
Cd2 O6 2.279(2) . ?
Cd2 O4 2.211(2) 1_565 ?
Cd2 O2 2.237(2) 2_656 ?
Cd2 N2 2.333(9) 1_444 ?
Cd2 O1W 2.283(2) . ?
Cd2 N2A 2.352(14) 1_444 ?
O6 C23 1.259(3) . ?
O7 C23 1.232(3) . ?
O3 C16 1.376(3) . ?
O3 C20 1.440(3) . ?
O4 C19 1.247(3) . ?
O1 C21 1.236(3) . ?
O2 C21 1.249(3) . ?
O5 C19 1.232(4) . ?
N1 C1 1.331(10) . ?
N1 C5 1.336(11) . ?
N2 C8 1.344(9) . ?
N2 C12 1.327(9) . ?
C23 H23 0.9300 . ?
C21 C20 1.538(4) . ?
C16 C15 1.386(4) . ?
C16 C17 1.393(4) . ?
C10 C9 1.382(7) . ?
C10 C11 1.380(8) . ?
C10 C7 1.483(7) . ?
C3 C4 1.380(7) . ?
C3 C2 1.392(7) . ?
C3 C6 1.467(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.384(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.327(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.430(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C20 1.503(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.375(4) . ?
C18 C13 1.390(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.409(10) . ?
C20 H20 0.9800 . ?
C17 H17 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.401(4) . ?
C13 C19 1.505(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.343(10) . ?
C5 H5 0.9300 . ?
C9 H9 0.9300 . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.332(6) . ?
C6 H6 0.9300 . ?
O1W H1WA 0.8897 . ?
O1W H1WB 0.8891 . ?
N2A C8A 1.335(13) . ?
N2A C12A 1.325(13) . ?
C10A C9A 1.392(10) . ?
C10A C11A 1.383(11) . ?
C10A C7A 1.484(10) . ?
C3A C4A 1.393(10) . ?
C3A C2A 1.381(10) . ?
C3A C6A 1.469(10) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.325(14) . ?
C5A H5A 0.9300 . ?
C5A N1A 1.347(14) . ?
N1A C1A 1.330(15) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.425(14) . ?
C2A H2A 0.9300 . ?
C8A H8A 0.934(18) . ?
C8A C9A 1.306(14) . ?
C12A H12A 0.929(18) . ?
C12A C11A 1.450(14) . ?
C9A H9A 0.934(18) . ?
C11A H11A 0.933(19) . ?
C7A H7A 0.933(19) . ?
C7A C6A 1.280(11) . ?
C6A H6A 0.945(19) . ?

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
O6 Cd1 O6 180.0 2_656 . ?
O6 Cd1 O1 87.34(7) . . ?
O6 Cd1 O1 92.66(7) . 2_656 ?
O6 Cd1 O1 92.66(7) 2_656 . ?
O6 Cd1 O1 87.34(7) 2_656 2_656 ?
O6 Cd1 N1 90.1(4) 2_656 . ?
O6 Cd1 N1 89.9(4) 2_656 2_656 ?
O6 Cd1 N1 89.9(4) . . ?
O6 Cd1 N1 90.1(4) . 2_656 ?
O6 Cd1 N1A 95.1(6) 2_656 2_656 ?
O6 Cd1 N1A 95.1(6) . . ?
O6 Cd1 N1A 84.9(6) 2_656 . ?
O6 Cd1 N1A 84.9(6) . 2_656 ?
O1 Cd1 O1 180.0 . 2_656 ?
O1 Cd1 N1 87.9(5) . . ?
O1 Cd1 N1 87.9(5) 2_656 2_656 ?
O1 Cd1 N1 92.1(5) 2_656 . ?
O1 Cd1 N1 92.1(5) . 2_656 ?
O1 Cd1 N1A 90.1(6) . . ?
O1 Cd1 N1A 89.9(6) 2_656 . ?
O1 Cd1 N1A 89.9(6) . 2_656 ?
O1 Cd1 N1A 90.1(6) 2_656 2_656 ?
N1 Cd1 N1 180.0 . 2_656 ?
N1 Cd1 N1A 174.4(9) . 2_656 ?
N1 Cd1 N1A 5.6(8) 2_656 2_656 ?
N1A Cd1 N1A 180.0 2_656 . ?
O6 Cd2 N2 96.4(4) . 1_444 ?
O6 Cd2 O1W 142.58(7) . . ?
O6 Cd2 N2A 90.9(6) . 1_444 ?
O4 Cd2 O6 88.74(9) 1_565 . ?
O4 Cd2 O2 92.09(10) 1_565 2_656 ?
O4 Cd2 N2 174.6(5) 1_565 1_444 ?
O4 Cd2 O1W 87.83(8) 1_565 . ?
O4 Cd2 N2A 172.7(6) 1_565 1_444 ?
O2 Cd2 O6 103.41(8) 2_656 . ?
O2 Cd2 N2 88.5(4) 2_656 1_444 ?
O2 Cd2 O1W 113.94(8) 2_656 . ?
O2 Cd2 N2A 95.1(5) 2_656 1_444 ?
N2 Cd2 N2A 7.7(7) 1_444 1_444 ?
O1W Cd2 N2 87.0(5) . 1_444 ?
O1W Cd2 N2A 88.0(8) . 1_444 ?
Cd1 O6 Cd2 118.68(9) . . ?
C23 O6 Cd1 137.3(2) . . ?
C23 O6 Cd2 103.78(19) . . ?
C16 O3 C20 118.4(2) . . ?
C19 O4 Cd2 128.7(2) . 1_545 ?
C21 O1 Cd1 145.0(2) . . ?
C21 O2 Cd2 128.6(2) . 2_656 ?
C1 N1 Cd1 121.5(8) . . ?
C1 N1 C5 116.6(6) . . ?
C5 N1 Cd1 121.5(8) . . ?
C8 N2 Cd2 121.3(7) . 1_666 ?
C12 N2 Cd2 122.6(7) . 1_666 ?
C12 N2 C8 116.1(7) . . ?
O6 C23 H23 118.5 . . ?
O7 C23 O6 123.0(3) . . ?
O7 C23 H23 118.5 . . ?
O1 C21 O2 127.9(3) . . ?
O1 C21 C20 118.0(3) . . ?
O2 C21 C20 114.1(3) . . ?
O3 C16 C15 115.8(3) . . ?
O3 C16 C17 124.8(3) . . ?
C15 C16 C17 119.5(3) . . ?
C9 C10 C7 118.1(5) . . ?
C11 C10 C9 117.3(5) . . ?
C11 C10 C7 124.6(6) . . ?
C4 C3 C2 116.2(5) . . ?
C4 C3 C6 121.2(5) . . ?
C2 C3 C6 122.6(6) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
N2 C8 H8 117.3 . . ?
C9 C8 N2 125.4(8) . . ?
C9 C8 H8 117.3 . . ?
N2 C12 H12 118.8 . . ?
N2 C12 C11 122.4(7) . . ?
C11 C12 H12 118.8 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C13 121.7(3) . . ?
C13 C18 H18 119.2 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(7) . . ?
C2 C1 H1 118.7 . . ?
O3 C20 C21 111.6(2) . . ?
O3 C20 C22 107.2(2) . . ?
O3 C20 H20 109.1 . . ?
C21 C20 H20 109.1 . . ?
C22 C20 C21 110.6(3) . . ?
C22 C20 H20 109.1 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C18 C13 C14 118.1(3) . . ?
C18 C13 C19 121.4(3) . . ?
C14 C13 C19 120.5(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 H4 119.4 . . ?
O4 C19 C13 116.8(3) . . ?
O5 C19 O4 124.2(3) . . ?
O5 C19 C13 119.0(3) . . ?
N1 C5 C4 124.2(7) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(7) . . ?
C8 C9 H9 119.9 . . ?
C3 C2 C1 119.1(6) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C10 C11 C12 118.6(6) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C10 C7 H7 115.8 . . ?
C6 C7 C10 128.4(6) . . ?
C6 C7 H7 115.8 . . ?
C3 C6 H6 116.9 . . ?
C7 C6 C3 126.2(6) . . ?
C7 C6 H6 116.9 . . ?
Cd2 O1W H1WA 111.7 . . ?
Cd2 O1W H1WB 111.1 . . ?
H1WA O1W H1WB 107.3 . . ?
C12A N2A C8A 117.1(10) . . ?
C9A C10A C7A 120.3(8) . . ?
C11A C10A C9A 116.6(8) . . ?
C11A C10A C7A 123.1(9) . . ?
C4A C3A C6A 118.2(8) . . ?
C2A C3A C4A 116.5(7) . . ?
C2A C3A C6A 125.3(9) . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A C3A 120.9(10) . . ?
C5A C4A H4A 119.5 . . ?
C4A C5A H5A 117.5 . . ?
C4A C5A N1A 125.0(11) . . ?
N1A C5A H5A 117.5 . . ?
C5A N1A Cd1 120.8(11) . . ?
C1A N1A Cd1 123.5(11) . . ?
C1A N1A C5A 115.6(9) . . ?
N1A C1A H1A 118.4 . . ?
N1A C1A C2A 123.2(10) . . ?
C2A C1A H1A 118.4 . . ?
C3A C2A C1A 118.6(9) . . ?
C3A C2A H2A 120.7 . . ?
C1A C2A H2A 120.7 . . ?
N2A C8A H8A 118(3) . . ?
C9A C8A N2A 124.8(11) . . ?
C9A C8A H8A 117(3) . . ?
N2A C12A H12A 118(3) . . ?
N2A C12A C11A 121.9(10) . . ?
C11A C12A H12A 119(3) . . ?
C10A C9A H9A 122(3) . . ?
C8A C9A C10A 121.7(10) . . ?
C8A C9A H9A 116(3) . . ?
C10A C11A C12A 118.0(9) . . ?
C10A C11A H11A 120(4) . . ?
C12A C11A H11A 119(3) . . ?
C10A C7A H7A 116(3) . . ?
C6A C7A C10A 126.3(10) . . ?
C6A C7A H7A 117(3) . . ?
C3A C6A H6A 112(3) . . ?
C7A C6A C3A 128.4(9) . . ?
C7A C6A H6A 118(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O6 C23 O7 173.2(2) . . . . ?
Cd1 O1 C21 O2 16.3(6) . . . . ?
Cd1 O1 C21 C20 -162.1(2) . . . . ?
Cd1 N1 C1 C2 170.5(11) . . . . ?
Cd1 N1 C5 C4 -173.5(12) . . . . ?
Cd1 N1A C1A C2A -176.3(16) . . . . ?
Cd2 O6 C23 O7 -0.6(3) . . . . ?
Cd2 O4 C19 O5 15.0(6) 1_545 . . . ?
Cd2 O4 C19 C13 -167.0(2) 1_545 . . . ?
Cd2 O2 C21 O1 9.8(5) 2_656 . . . ?
Cd2 O2 C21 C20 -171.71(18) 2_656 . . . ?
Cd2 N2 C8 C9 176.0(14) 1_666 . . . ?
Cd2 N2 C12 C11 -176.0(13) 1_666 . . . ?
Cd2 N2A C8A C9A -170(2) 1_666 . . . ?
Cd2 N2A C12A C11A 170(2) 1_666 . . . ?
O3 C16 C15 C14 179.0(2) . . . . ?
O3 C16 C17 C18 -177.6(3) . . . . ?
O1 C21 C20 O3 -14.3(4) . . . . ?
O1 C21 C20 C22 105.0(3) . . . . ?
O2 C21 C20 O3 167.0(2) . . . . ?
O2 C21 C20 C22 -73.7(3) . . . . ?
N1 C1 C2 C3 4.2(16) . . . . ?
N2 C8 C9 C10 -0.3(17) . . . . ?
N2 C12 C11 C10 0.3(16) . . . . ?
C16 O3 C20 C21 -68.4(3) . . . . ?
C16 O3 C20 C22 170.4(3) . . . . ?
C16 C15 C14 C13 -0.8(5) . . . . ?
C10 C7 C6 C3 -179.4(6) . . . . ?
C3 C4 C5 N1 1.8(19) . . . . ?
C15 C16 C17 C18 1.9(5) . . . . ?
C15 C14 C13 C18 0.9(5) . . . . ?
C15 C14 C13 C19 179.9(3) . . . . ?
C8 N2 C12 C11 1.9(16) . . . . ?
C12 N2 C8 C9 -2.0(17) . . . . ?
C18 C13 C19 O4 -3.3(5) . . . . ?
C18 C13 C19 O5 174.9(3) . . . . ?
C1 N1 C5 C4 0(2) . . . . ?
C20 O3 C16 C15 169.4(3) . . . . ?
C20 O3 C16 C17 -11.0(4) . . . . ?
C17 C16 C15 C14 -0.6(5) . . . . ?
C17 C18 C13 C14 0.4(5) . . . . ?
C17 C18 C13 C19 -178.6(3) . . . . ?
C14 C13 C19 O4 177.7(3) . . . . ?
C14 C13 C19 O5 -4.1(5) . . . . ?
C13 C18 C17 C16 -1.8(5) . . . . ?
C4 C3 C2 C1 -2.3(11) . . . . ?
C4 C3 C6 C7 -176.9(6) . . . . ?
C5 N1 C1 C2 -3.0(19) . . . . ?
C9 C10 C11 C12 -2.6(12) . . . . ?
C9 C10 C7 C6 -179.7(6) . . . . ?
C2 C3 C4 C5 -0.5(12) . . . . ?
C2 C3 C6 C7 1.8(10) . . . . ?
C11 C10 C9 C8 2.6(13) . . . . ?
C11 C10 C7 C6 2.6(10) . . . . ?
C7 C10 C9 C8 -175.2(10) . . . . ?
C7 C10 C11 C12 175.1(10) . . . . ?
C6 C3 C4 C5 178.3(10) . . . . ?
C6 C3 C2 C1 178.9(9) . . . . ?
N2A C8A C9A C10A 1(3) . . . . ?
N2A C12A C11A C10A 1(2) . . . . ?
C10A C7A C6A C3A 178.0(10) . . . . ?
C3A C4A C5A N1A -3(3) . . . . ?
C4A C3A C2A C1A -0.1(18) . . . . ?
C4A C3A C6A C7A 169.4(11) . . . . ?
C4A C5A N1A Cd1 179.3(18) . . . . ?
C4A C5A N1A C1A 1(3) . . . . ?
C5A N1A C1A C2A 2(3) . . . . ?
N1A C1A C2A C3A -3(3) . . . . ?
C2A C3A C4A C5A 2.8(19) . . . . ?
C2A C3A C6A C7A -10.0(18) . . . . ?
C8A N2A C12A C11A 0(3) . . . . ?
C12A N2A C8A C9A -1(3) . . . . ?
C9A C10A C11A C12A -1(2) . . . . ?
C9A C10A C7A C6A -171.3(11) . . . . ?
C11A C10A C9A C8A 0(2) . . . . ?
C11A C10A C7A C6A 8.0(18) . . . . ?
C7A C10A C9A C8A 179.6(19) . . . . ?
C7A C10A C11A C12A 179.8(16) . . . . ?
C6A C3A C4A C5A -176.7(16) . . . . ?
C6A C3A C2A C1A 179.3(14) . . . . ?

_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_1a
_database_code_depnum_ccdc_archive 'CCDC 1579335'
loop_
_audit_author_name
_audit_author_address
'tao wang'
;Yunnan University
China
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;
_audit_creation_date             2019-05-09
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r5585)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H42 Cd3 N4 O16'
_chemical_formula_sum            'C46 H42 Cd3 N4 O16'
_chemical_formula_weight         1244.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.284(2)
_cell_length_b                   11.203(2)
_cell_length_c                   11.577(2)
_cell_angle_alpha                100.459(3)
_cell_angle_beta                 114.617(3)
_cell_angle_gamma                91.162(3)
_cell_volume                     1185.6(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    893
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.00
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    1.408
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9435
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.859
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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                2378
_reflns_number_total             4161
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXL-2014 (Sheldrick, 2014)'
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         4161
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      0.898
_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)+(0.0220P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0843
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cd2-N1 \\sim Cd2-N1A
 with sigma of 0.02
 N2-C23 \\sim N2A-C23A
 with sigma of 0.02
 N2-C19 \\sim N2A-C19A
 with sigma of 0.02
 N1-C16 \\sim N1A-C16A
 with sigma of 0.02
 N1-C12 \\sim N1A-C12A
 with sigma of 0.02
 C16-C15 \\sim C16A-C15A
 with sigma of 0.02
 C23-C22 \\sim C23A-C22A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C21-C20 \\sim C21A-C20A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C21-C18 \\sim C21A-C18A
 with sigma of 0.02
 C18-C17 \\sim C18A-C17A
 with sigma of 0.02
 C17-C14 \\sim C17A-C14A
 with sigma of 0.02
 Cd2-C16 \\sim Cd2-C16A
 with sigma of 0.04
 Cd2-C12 \\sim Cd2-C12A
 with sigma of 0.04
 N2-C20 \\sim N2A-C20A
 with sigma of 0.04
 N2-C22 \\sim N2A-C22A
 with sigma of 0.04
 N1-C15 \\sim N1A-C15A
 with sigma of 0.04
 N1-C13 \\sim N1A-C13A
 with sigma of 0.04
 C16-C12 \\sim C16A-C12A
 with sigma of 0.04
 C16-C14 \\sim C16A-C14A
 with sigma of 0.04
 C23-C19 \\sim C23A-C19A
 with sigma of 0.04
 C23-C21 \\sim C23A-C21A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C15-C13 \\sim C15A-C13A
 with sigma of 0.04
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 C13-C17 \\sim C13A-C17A
 with sigma of 0.04
 C21-C17 \\sim C21A-C17A
 with sigma of 0.04
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 C20-C18 \\sim C20A-C18A
 with sigma of 0.04
 C22-C18 \\sim C22A-C18A
 with sigma of 0.04
 C18-C14 \\sim C18A-C14A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C18: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C18 \\sim C17 \\sim C18A \\sim C17A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N2, N1, C16, C23, C12, C19, C15, C13, C21, C20, C22, C18, C17, C14, N2A, N1A,
 C16A, C12A, C19A, C15A, C13A, C21A, C20A, C22A, C18A, C17A, C14A, C23A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(N1)=Sof(C16)=Sof(H16)=Sof(C12)=Sof(H12)=Sof(C15)=Sof(H15)=Sof(C13)=
 Sof(H13)=Sof(C18)=Sof(H18)=Sof(C17)=Sof(H17)=Sof(C14)=Sof(N2A)=Sof(C23A)=
 Sof(H23A)=Sof(C19A)=Sof(H19A)=Sof(C21A)=Sof(C20A)=Sof(H20A)=Sof(C22A)=
 Sof(H22A)=1-FVAR(1)
 Sof(N2)=Sof(C23)=Sof(H23)=Sof(C19)=Sof(H19)=Sof(C21)=Sof(C20)=Sof(H20)=
 Sof(C22)=Sof(H22)=Sof(N1A)=Sof(C16A)=Sof(H16A)=Sof(C12A)=Sof(H12A)=Sof(C15A)=
 Sof(H15A)=Sof(C13A)=Sof(H13A)=Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=
 Sof(C14A)=FVAR(1)
6.a Rotating group:
 O1W(H1WA)
6.b Ternary CH refined with riding coordinates:
 C8(H8), C18(H18), C17(H17), C18A(H18A), C17A(H17A)
6.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C23(H23), C12(H12), C2(H2), C19(H19), C6(H6), C5(H5), C15(H15),
 C11(H11), C13(H13), C3(H3), C20(H20), C22(H22), C16A(H16A), C23A(H23A),
 C12A(H12A), C19A(H19A), C15A(H15A), C13A(H13A), C20A(H20A), C22A(H22A)
6.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.000000 0.500000 0.0337(2) Uani 1 2 d S T P . .
Cd2 Cd 0.64312(5) -0.10585(4) 0.84050(5) 0.04510(19) Uani 1 1 d D . . . .
O6 O 0.4858(5) -0.0144(4) 0.6855(4) 0.0465(12) Uani 1 1 d . . . . .
O7 O 0.4157(5) 0.0118(4) 0.8422(4) 0.0578(14) Uani 1 1 d . . . . .
O4 O 0.5049(6) 0.7197(4) 0.7567(5) 0.093(2) Uani 1 1 d . . . . .
O3 O 0.1024(5) 0.2184(4) 0.5090(4) 0.0496(12) Uani 1 1 d . . . . .
O1 O 0.2970(5) 0.0938(4) 0.4443(4) 0.0545(13) Uani 1 1 d . . . . .
O5 O 0.5623(6) 0.6371(4) 0.9281(5) 0.0802(18) Uani 1 1 d . . . . .
O2 O 0.2079(5) 0.1526(4) 0.2532(4) 0.0648(14) Uani 1 1 d . . . . .
N2 N 1.345(3) 0.813(2) 1.393(3) 0.031(6) Uani 0.411(7) 1 d D U . A 1
N1 N 0.7646(16) 0.0888(11) 0.955(2) 0.035(4) Uani 0.589(7) 1 d D U . A 2
C16 C 0.886(2) 0.1133(13) 0.944(2) 0.044(5) Uani 0.589(7) 1 d D U . A 2
H16 H 0.923802 0.049701 0.909228 0.052 Uiso 0.589(7) 1 calc R . . A 2
C23 C 1.213(3) 0.797(2) 1.384(3) 0.034(6) Uani 0.411(7) 1 d D U . A 1
H23 H 1.185251 0.856611 1.433910 0.041 Uiso 0.411(7) 1 calc R . . A 1
C12 C 0.7225(19) 0.1816(13) 1.018(2) 0.044(5) Uani 0.589(7) 1 d D U . A 2
H12 H 0.643534 0.164774 1.034274 0.053 Uiso 0.589(7) 1 calc R . . A 2
C2 C 0.3260(8) 0.5091(6) 0.5951(7) 0.064(2) Uani 1 1 d . . . . .
H2 H 0.348310 0.566715 0.555756 0.077 Uiso 1 1 calc R . . . .
C19 C 1.380(3) 0.721(3) 1.325(3) 0.052(9) Uani 0.411(7) 1 d D U . A 1
H19 H 1.476404 0.719082 1.341505 0.062 Uiso 0.411(7) 1 calc R . . A 1
C4 C 0.1956(7) 0.3236(6) 0.5752(7) 0.0456(18) Uani 1 1 d . . . . .
C9 C 0.2086(7) 0.1376(5) 0.3589(7) 0.0400(17) Uani 1 1 d . . . . .
C6 C 0.3464(6) 0.4430(5) 0.7862(6) 0.0402(17) Uani 1 1 d . . . . .
H6 H 0.385393 0.453746 0.876206 0.048 Uiso 1 1 calc R . . . .
C8 C 0.0729(7) 0.1768(6) 0.3755(6) 0.0458(18) Uani 1 1 d . . . . .
H8 H 0.035318 0.241788 0.328064 0.055 Uiso 1 1 calc R . . . .
C5 C 0.2508(7) 0.3419(5) 0.7089(6) 0.0410(17) Uani 1 1 d . . . . .
H5 H 0.223476 0.285758 0.746960 0.049 Uiso 1 1 calc R . . . .
C7 C 0.4921(8) 0.6373(6) 0.8121(7) 0.051(2) Uani 1 1 d . . . . .
C10 C -0.0411(7) 0.0690(6) 0.3237(7) 0.075(3) Uani 1 1 d . . . . .
H10A H -0.003287 0.004466 0.368363 0.112 Uiso 1 1 calc GR . . . .
H10B H -0.069132 0.040843 0.232424 0.112 Uiso 1 1 calc GR . . . .
H10C H -0.123390 0.093408 0.337530 0.112 Uiso 1 1 calc GR . . . .
C15 C 0.9610(14) 0.2359(10) 0.9850(13) 0.040(3) Uani 0.589(7) 1 d D U . A 2
H15 H 1.044222 0.252093 0.974815 0.047 Uiso 0.589(7) 1 calc R . . A 2
C11 C 0.4022(8) 0.0258(6) 0.7337(7) 0.0497(19) Uani 1 1 d . . . . .
H11 H 0.327470 0.067586 0.686588 0.060 Uiso 1 1 calc R . . . .
C1 C 0.3847(7) 0.5299(6) 0.7290(6) 0.0458(18) Uani 1 1 d . . . . .
C13 C 0.7828(15) 0.2913(13) 1.0571(17) 0.048(4) Uani 0.589(7) 1 d D U . A 2
H13 H 0.745132 0.349558 1.099174 0.058 Uiso 0.589(7) 1 calc R . . A 2
C3 C 0.2350(8) 0.4051(6) 0.5176(6) 0.060(2) Uani 1 1 d . . . . .
H3 H 0.201108 0.390781 0.427721 0.072 Uiso 1 1 calc R . . . .
C21 C 1.1432(16) 0.6174(16) 1.2178(17) 0.032(4) Uani 0.411(7) 1 d D U . A 1
C20 C 1.2784(18) 0.6229(17) 1.2268(18) 0.033(5) Uani 0.411(7) 1 d D U . A 1
H20 H 1.304803 0.566974 1.172688 0.040 Uiso 0.411(7) 1 calc R . . A 1
C22 C 1.117(2) 0.7030(17) 1.3067(19) 0.043(5) Uani 0.411(7) 1 d D U . A 1
H22 H 1.029978 0.694076 1.312406 0.052 Uiso 0.411(7) 1 calc R . . A 1
O1W O 0.7207(5) -0.1583(4) 1.0381(4) 0.0512(13) Uani 1 1 d . . . . .
H1WA H 0.691847 -0.108622 1.091441 0.077 Uiso 1 1 d GR . . . .
C18 C 1.1008(10) 0.5003(9) 1.0859(10) 0.039(2) Uani 0.589(7) 1 d D U . A 2
H18 H 1.153354 0.428172 1.087459 0.047 Uiso 0.589(7) 1 calc R . . A 2
C17 C 0.9435(11) 0.4600(9) 1.0514(11) 0.042(2) Uani 0.589(7) 1 d D U . A 2
H17 H 0.907877 0.512990 1.106652 0.051 Uiso 0.589(7) 1 calc R . . A 2
C14 C 0.9020(13) 0.3271(9) 1.0395(13) 0.035(3) Uani 0.589(7) 1 d D U . A 2
H1WB H 0.658(9) -0.231(7) 1.012(8) 0.12(3) Uiso 1 1 d . . . . .
N2A N 1.369(2) 0.7993(15) 1.395(2) 0.037(4) Uani 0.589(7) 1 d D U . A 2
N1A N 0.798(2) 0.0725(14) 0.956(3) 0.027(5) Uani 0.411(7) 1 d D U . A 1
C16A C 0.760(3) 0.1636(18) 1.018(3) 0.034(5) Uani 0.411(7) 1 d D U . A 1
H16A H 0.684124 0.150109 1.038596 0.041 Uiso 0.411(7) 1 calc R . . A 1
C23A C 1.4108(17) 0.7292(18) 1.316(2) 0.038(4) Uani 0.589(7) 1 d D U . A 2
H23A H 1.502128 0.749764 1.322150 0.046 Uiso 0.589(7) 1 calc R . . A 2
C12A C 0.910(3) 0.0930(17) 0.928(3) 0.029(5) Uani 0.411(7) 1 d D U . A 1
H12A H 0.935699 0.027699 0.882481 0.035 Uiso 0.411(7) 1 calc R . . A 1
C19A C 1.2368(19) 0.7665(15) 1.381(2) 0.042(4) Uani 0.589(7) 1 d D U . A 2
H19A H 1.205253 0.810170 1.439176 0.050 Uiso 0.589(7) 1 calc R . . A 2
C15A C 0.836(2) 0.2888(16) 1.056(2) 0.036(5) Uani 0.411(7) 1 d D U . A 1
H15A H 0.808951 0.355059 1.098428 0.044 Uiso 0.411(7) 1 calc R . . A 1
C13A C 0.980(2) 0.1939(13) 0.9583(19) 0.036(4) Uani 0.411(7) 1 d D U . A 1
H13A H 1.056540 0.199655 0.936433 0.044 Uiso 0.411(7) 1 calc R . . A 1
C21A C 1.1915(13) 0.6003(11) 1.2041(12) 0.035(3) Uani 0.589(7) 1 d D U . A 2
C20A C 1.1408(16) 0.6678(12) 1.2824(14) 0.050(4) Uani 0.589(7) 1 d D U . A 2
H20A H 1.047375 0.651083 1.272636 0.060 Uiso 0.589(7) 1 calc R . . A 2
C22A C 1.3337(13) 0.6315(13) 1.2266(14) 0.044(4) Uani 0.589(7) 1 d D U . A 2
H22A H 1.374473 0.583374 1.178874 0.053 Uiso 0.589(7) 1 calc R . . A 2
C18A C 1.0137(17) 0.5387(11) 1.1011(14) 0.038(3) Uani 0.411(7) 1 d D U . A 1
H18A H 0.931759 0.530381 1.122649 0.046 Uiso 0.411(7) 1 calc R . . A 1
C17A C 1.0347(16) 0.4159(11) 1.0330(14) 0.038(3) Uani 0.411(7) 1 d D U . A 1
H17A H 1.137455 0.405366 1.067694 0.046 Uiso 0.411(7) 1 calc R . . A 1
C14A C 0.9504(17) 0.2996(12) 1.0237(17) 0.031(4) Uani 0.411(7) 1 d D U . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O6 2.247(4) . ?
Cd1 O6 2.247(4) 2_656 ?
Cd1 O1 2.256(5) 2_656 ?
Cd1 O1 2.256(5) . ?
Cd1 N2 2.401(18) 2_767 ?
Cd1 N2 2.401(18) 1_444 ?
Cd1 N2A 2.422(13) 2_767 ?
Cd1 N2A 2.422(13) 1_444 ?
Cd2 O6 2.281(4) . ?
Cd2 O4 2.198(5) 1_545 ?
Cd2 O2 2.239(5) 2_656 ?
Cd2 N1 2.353(9) . ?
Cd2 O1W 2.281(4) . ?
Cd2 N1A 2.335(11) . ?
O6 C11 1.256(7) . ?
O7 C11 1.244(7) . ?
O4 C7 1.249(7) . ?
O3 C4 1.382(7) . ?
O3 C8 1.428(6) . ?
O1 C9 1.221(7) . ?
O5 C7 1.232(7) . ?
O2 C9 1.261(7) . ?
N2 C23 1.31(2) . ?
N2 C19 1.34(2) . ?
N1 C16 1.331(14) . ?
N1 C12 1.343(13) . ?
C16 H16 0.9300 . ?
C16 C15 1.458(16) . ?
C23 H23 0.9300 . ?
C23 C22 1.331(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.277(15) . ?
C2 H2 0.9300 . ?
C2 C1 1.381(8) . ?
C2 C3 1.384(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.45(2) . ?
C4 C5 1.381(8) . ?
C4 C3 1.369(8) . ?
C9 C8 1.549(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.380(7) . ?
C6 C1 1.406(8) . ?
C8 H8 0.9800 . ?
C8 C10 1.512(8) . ?
C5 H5 0.9300 . ?
C7 C1 1.495(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.386(13) . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.387(12) . ?
C3 H3 0.9300 . ?
C21 C20 1.350(16) . ?
C21 C22 1.390(15) . ?
C21 C18A 1.548(19) . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
O1W H1WA 0.9019 . ?
O1W H1WB 0.95(8) . ?
C18 H18 0.9800 . ?
C18 C17 1.611(14) 2_767 ?
C18 C17 1.532(11) . ?
C18 C21A 1.528(13) . ?
C17 H17 0.9800 . ?
C17 C14 1.506(12) . ?
N2A C23A 1.312(18) . ?
N2A C19A 1.339(17) . ?
N1A C16A 1.301(17) . ?
N1A C12A 1.338(17) . ?
C16A H16A 0.9300 . ?
C16A C15A 1.489(19) . ?
C23A H23A 0.9300 . ?
C23A C22A 1.328(16) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.238(18) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.436(16) . ?
C15A H15A 0.9300 . ?
C15A C14A 1.379(16) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.394(15) . ?
C21A C20A 1.352(13) . ?
C21A C22A 1.399(13) . ?
C20A H20A 0.9300 . ?
C22A H22A 0.9300 . ?
C18A H18A 0.9800 . ?
C18A C17A 1.524(14) . ?
C18A C17A 1.603(19) 2_767 ?
C17A H17A 0.9800 . ?
C17A C14A 1.512(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Cd1 O6 180.0 . 2_656 ?
O6 Cd1 O1 91.66(17) 2_656 . ?
O6 Cd1 O1 88.34(17) 2_656 2_656 ?
O6 Cd1 O1 88.34(17) . . ?
O6 Cd1 O1 91.66(17) . 2_656 ?
O6 Cd1 N2 90.5(9) . 2_767 ?
O6 Cd1 N2 90.5(9) 2_656 1_444 ?
O6 Cd1 N2 89.5(9) . 1_444 ?
O6 Cd1 N2 89.5(9) 2_656 2_767 ?
O6 Cd1 N2A 91.0(7) 2_656 2_767 ?
O6 Cd1 N2A 89.0(7) . 2_767 ?
O6 Cd1 N2A 89.0(7) 2_656 1_444 ?
O6 Cd1 N2A 91.0(7) . 1_444 ?
O1 Cd1 O1 180.00(19) . 2_656 ?
O1 Cd1 N2 86.2(7) 2_656 2_767 ?
O1 Cd1 N2 93.8(7) 2_656 1_444 ?
O1 Cd1 N2 93.8(7) . 2_767 ?
O1 Cd1 N2 86.2(7) . 1_444 ?
O1 Cd1 N2A 93.0(5) 2_656 2_767 ?
O1 Cd1 N2A 93.0(5) . 1_444 ?
O1 Cd1 N2A 87.0(5) 2_656 1_444 ?
O1 Cd1 N2A 87.0(5) . 2_767 ?
N2 Cd1 N2 180.0(8) 2_767 1_444 ?
N2 Cd1 N2A 6.9(11) 2_767 2_767 ?
N2 Cd1 N2A 6.9(11) 1_444 1_444 ?
N2 Cd1 N2A 173.1(11) 2_767 1_444 ?
N2 Cd1 N2A 173.1(11) 1_444 2_767 ?
O6 Cd2 N1 88.2(6) . . ?
O6 Cd2 N1A 94.3(8) . . ?
O4 Cd2 O6 91.91(18) 1_545 . ?
O4 Cd2 O2 96.5(2) 1_545 2_656 ?
O4 Cd2 N1 168.5(5) 1_545 . ?
O4 Cd2 O1W 87.77(18) 1_545 . ?
O4 Cd2 N1A 172.6(9) 1_545 . ?
O2 Cd2 O6 97.58(17) 2_656 . ?
O2 Cd2 N1 94.9(4) 2_656 . ?
O2 Cd2 O1W 112.13(17) 2_656 . ?
O2 Cd2 N1A 86.7(6) 2_656 . ?
O1W Cd2 O6 150.14(17) . . ?
O1W Cd2 N1 86.4(6) . . ?
O1W Cd2 N1A 84.8(9) . . ?
Cd1 O6 Cd2 124.4(2) . . ?
C11 O6 Cd1 132.1(4) . . ?
C11 O6 Cd2 103.3(4) . . ?
C7 O4 Cd2 129.0(5) . 1_565 ?
C4 O3 C8 117.1(5) . . ?
C9 O1 Cd1 144.2(5) . . ?
C9 O2 Cd2 132.7(5) . 2_656 ?
C23 N2 Cd1 123.5(16) . 1_666 ?
C23 N2 C19 114.5(14) . . ?
C19 N2 Cd1 121.4(16) . 1_666 ?
C16 N1 Cd2 114.2(9) . . ?
C16 N1 C12 115.9(9) . . ?
C12 N1 Cd2 129.4(9) . . ?
N1 C16 H16 118.7 . . ?
N1 C16 C15 122.6(10) . . ?
C15 C16 H16 118.7 . . ?
N2 C23 H23 117.9 . . ?
N2 C23 C22 124.3(15) . . ?
C22 C23 H23 117.9 . . ?
N1 C12 H12 117.5 . . ?
C13 C12 N1 124.9(12) . . ?
C13 C12 H12 117.5 . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 122.0(7) . . ?
C3 C2 H2 119.0 . . ?
N2 C19 H19 117.8 . . ?
N2 C19 C20 124.5(16) . . ?
C20 C19 H19 117.8 . . ?
C5 C4 O3 114.7(6) . . ?
C3 C4 O3 124.7(6) . . ?
C3 C4 C5 120.6(6) . . ?
O1 C9 O2 129.3(7) . . ?
O1 C9 C8 117.6(7) . . ?
O2 C9 C8 113.1(6) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C1 120.0(6) . . ?
C1 C6 H6 120.0 . . ?
O3 C8 C9 111.9(5) . . ?
O3 C8 H8 109.5 . . ?
O3 C8 C10 106.3(5) . . ?
C9 C8 H8 109.5 . . ?
C10 C8 C9 110.1(5) . . ?
C10 C8 H8 109.5 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 H5 119.9 . . ?
O4 C7 C1 116.7(6) . . ?
O5 C7 O4 125.2(7) . . ?
O5 C7 C1 118.1(6) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C15 H15 121.7 . . ?
C14 C15 C16 116.5(10) . . ?
C14 C15 H15 121.7 . . ?
O6 C11 H11 118.8 . . ?
O7 C11 O6 122.4(7) . . ?
O7 C11 H11 118.8 . . ?
C2 C1 C6 117.9(6) . . ?
C2 C1 C7 121.7(6) . . ?
C6 C1 C7 120.3(6) . . ?
C12 C13 H13 118.6 . . ?
C12 C13 C14 122.8(11) . . ?
C14 C13 H13 118.6 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(6) . . ?
C4 C3 H3 120.5 . . ?
C20 C21 C22 116.9(12) . . ?
C20 C21 C18A 123.3(14) . . ?
C22 C21 C18A 118.8(13) . . ?
C19 C20 H20 121.8 . . ?
C21 C20 C19 116.4(15) . . ?
C21 C20 H20 121.8 . . ?
C23 C22 C21 121.9(15) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
Cd2 O1W H1WA 111.3 . . ?
Cd2 O1W H1WB 98(5) . . ?
H1WA O1W H1WB 103.3 . . ?
C17 C18 H18 109.2 . . ?
C17 C18 H18 109.2 2_767 . ?
C21A C18 H18 109.2 . . ?
C21A C18 C17 122.1(10) . . ?
C18 C17 H17 111.5 . . ?
C18 C17 H17 111.5 2_767 . ?
C14 C17 C18 117.9(9) . . ?
C14 C17 H17 111.5 . . ?
C15 C14 C13 116.7(9) . . ?
C15 C14 C17 121.3(9) . . ?
C13 C14 C17 120.6(10) . . ?
C23A N2A C19A 115.0(11) . . ?
C16A N1A Cd2 121.5(13) . . ?
C16A N1A C12A 118.6(12) . . ?
C12A N1A Cd2 117.5(12) . . ?
N1A C16A H16A 119.3 . . ?
N1A C16A C15A 121.5(14) . . ?
C15A C16A H16A 119.3 . . ?
N2A C23A H23A 117.2 . . ?
N2A C23A C22A 125.6(13) . . ?
C22A C23A H23A 117.2 . . ?
N1A C12A H12A 118.2 . . ?
C13A C12A N1A 123.6(15) . . ?
C13A C12A H12A 118.2 . . ?
N2A C19A H19A 118.0 . . ?
N2A C19A C20A 123.9(12) . . ?
C20A C19A H19A 118.0 . . ?
C16A C15A H15A 122.4 . . ?
C14A C15A C16A 115.2(13) . . ?
C14A C15A H15A 122.4 . . ?
C12A C13A H13A 117.9 . . ?
C12A C13A C14A 124.1(15) . . ?
C14A C13A H13A 117.9 . . ?
C20A C21A C18 124.6(11) . . ?
C20A C21A C22A 117.4(10) . . ?
C22A C21A C18 117.8(10) . . ?
C19A C20A H20A 121.3 . . ?
C21A C20A C19A 117.3(12) . . ?
C21A C20A H20A 121.3 . . ?
C23A C22A C21A 120.5(12) . . ?
C23A C22A H22A 119.8 . . ?
C21A C22A H22A 119.8 . . ?
C21 C18A H18A 110.5 . . ?
C21 C18A C17A 115.1(13) . 2_767 ?
C17A C18A C21 119.9(13) . . ?
C17A C18A H18A 110.5 2_767 . ?
C17A C18A H18A 110.5 . . ?
C17A C18A C17A 88.5(11) . 2_767 ?
C18A C17A C18A 91.5(12) . 2_767 ?
C18A C17A H17A 109.5 2_767 . ?
C18A C17A H17A 109.5 . . ?
C14A C17A C18A 114.6(13) . 2_767 ?
C14A C17A C18A 120.9(12) . . ?
C14A C17A H17A 109.5 . . ?
C15A C14A C13A 116.9(12) . . ?
C15A C14A C17A 127.5(13) . . ?
C13A C14A C17A 114.9(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O6 C11 O7 -177.0(4) . . . . ?
Cd1 O1 C9 O2 -5.0(13) . . . . ?
Cd1 O1 C9 C8 172.0(5) . . . . ?
Cd1 N2 C23 C22 168(3) 1_666 . . . ?
Cd1 N2 C19 C20 -160(3) 1_666 . . . ?
Cd1 N2A C23A C22A -162.5(18) 1_666 . . . ?
Cd1 N2A C19A C20A 156.4(18) 1_666 . . . ?
Cd2 O6 C11 O7 0.0(7) . . . . ?
Cd2 O4 C7 O5 -3.2(12) 1_565 . . . ?
Cd2 O4 C7 C1 178.1(5) 1_565 . . . ?
Cd2 O2 C9 O1 1.9(11) 2_656 . . . ?
Cd2 O2 C9 C8 -175.3(4) 2_656 . . . ?
Cd2 N1 C16 C15 167.2(17) . . . . ?
Cd2 N1 C12 C13 -166(2) . . . . ?
Cd2 N1A C16A C15A -161(2) . . . . ?
Cd2 N1A C12A C13A 163(3) . . . . ?
O4 C7 C1 C2 13.9(11) . . . . ?
O4 C7 C1 C6 -169.6(6) . . . . ?
O3 C4 C5 C6 179.3(5) . . . . ?
O3 C4 C3 C2 178.0(6) . . . . ?
O1 C9 C8 O3 32.1(8) . . . . ?
O1 C9 C8 C10 -85.8(7) . . . . ?
O5 C7 C1 C2 -164.9(7) . . . . ?
O5 C7 C1 C6 11.6(10) . . . . ?
O2 C9 C8 O3 -150.3(5) . . . . ?
O2 C9 C8 C10 91.7(7) . . . . ?
N2 C23 C22 C21 -7(4) . . . . ?
N2 C19 C20 C21 -9(4) . . . . ?
N1 C16 C15 C14 2(2) . . . . ?
N1 C12 C13 C14 -1(3) . . . . ?
C16 N1 C12 C13 6(3) . . . . ?
C16 C15 C14 C13 3.8(19) . . . . ?
C16 C15 C14 C17 -163.0(15) . . . . ?
C23 N2 C19 C20 12(4) . . . . ?
C12 N1 C16 C15 -6(2) . . . . ?
C12 C13 C14 C15 -5(2) . . . . ?
C12 C13 C14 C17 162.4(19) . . . . ?
C19 N2 C23 C22 -4(4) . . . . ?
C4 O3 C8 C9 65.1(7) . . . . ?
C4 O3 C8 C10 -174.7(5) . . . . ?
C8 O3 C4 C5 -163.3(6) . . . . ?
C8 O3 C4 C3 15.8(9) . . . . ?
C5 C4 C3 C2 -2.9(11) . . . . ?
C5 C6 C1 C2 -1.1(10) . . . . ?
C5 C6 C1 C7 -177.8(6) . . . . ?
C1 C2 C3 C4 3.7(12) . . . . ?
C1 C6 C5 C4 1.9(9) . . . . ?
C3 C2 C1 C6 -1.6(11) . . . . ?
C3 C2 C1 C7 175.0(7) . . . . ?
C3 C4 C5 C6 0.2(10) . . . . ?
C21 C18A C17A C18A -118.3(17) . . . 2_767 ?
C21 C18A C17A C14A 121.7(17) . . . . ?
C20 C21 C22 C23 10(3) . . . . ?
C20 C21 C18A C17A -69(2) . . . 2_767 ?
C20 C21 C18A C17A 35(2) . . . . ?
C22 C21 C20 C19 -2(3) . . . . ?
C22 C21 C18A C17A 99.6(18) . . . 2_767 ?
C22 C21 C18A C17A -156.7(16) . . . . ?
C18 C17 C14 C15 63.8(14) 2_767 . . . ?
C18 C17 C14 C15 -38.0(17) . . . . ?
C18 C17 C14 C13 -102.5(13) 2_767 . . . ?
C18 C17 C14 C13 155.8(12) . . . . ?
C18 C21A C20A C19A -173.7(15) . . . . ?
C18 C21A C22A C23A 169.9(16) . . . . ?
C17 C18 C17 C18 0.001(1) 2_767 . . 2_767 ?
C17 C18 C17 C14 116.5(11) 2_767 . . . ?
C17 C18 C21A C20A -5.1(19) . . . . ?
C17 C18 C21A C20A 103.3(14) 2_767 . . . ?
C17 C18 C21A C22A -179.3(11) . . . . ?
C17 C18 C21A C22A -70.9(14) 2_767 . . . ?
N2A C23A C22A C21A 5(3) . . . . ?
N2A C19A C20A C21A 4(3) . . . . ?
N1A C16A C15A C14A -2(3) . . . . ?
N1A C12A C13A C14A -1(4) . . . . ?
C16A N1A C12A C13A 1(3) . . . . ?
C16A C15A C14A C13A 1(3) . . . . ?
C16A C15A C14A C17A 171(2) . . . . ?
C23A N2A C19A C20A -4(3) . . . . ?
C12A N1A C16A C15A 1(3) . . . . ?
C12A C13A C14A C15A 0(3) . . . . ?
C12A C13A C14A C17A -171(2) . . . . ?
C19A N2A C23A C22A 0(3) . . . . ?
C21A C18 C17 C18 120.1(12) . . . 2_767 ?
C21A C18 C17 C14 -123.4(12) . . . . ?
C20A C21A C22A C23A -5(2) . . . . ?
C22A C21A C20A C19A 1(2) . . . . ?
C18A C21 C20 C19 166(2) . . . . ?
C18A C21 C22 C23 -159(2) . . . . ?
C18A C17A C14A C15A -98(2) 2_767 . . . ?
C18A C17A C14A C15A 9(3) . . . . ?
C18A C17A C14A C13A 179.7(15) . . . . ?
C18A C17A C14A C13A 71.8(18) 2_767 . . . ?
C17A C18A C17A C18A 0.001(2) 2_767 . . 2_767 ?
C17A C18A C17A C14A -120.0(17) 2_767 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
