# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
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data_a180522b
_audit_block_doi                 10.5517/ccdc.csd.cc21yzbb
_database_code_depnum_ccdc_archive 'CCDC 1905642'
loop_
_audit_author_name
_audit_author_address
'Li Tian '
;Tianjin Normal University
China
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
_audit_creation_date             2018-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C44 H28 Cd2 N24 O8)'
_chemical_formula_sum            'C22 H14 Cd N12 O4'
_chemical_formula_weight         622.85
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.1685(7)
_cell_length_b                   11.3729(12)
_cell_length_c                   10.5397(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.086(7)
_cell_angle_gamma                90
_cell_volume                     1078.50(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1538
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8090
_cell_measurement_theta_min      2.2700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4567
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.264
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00  84.00   1.00   11.30    --   11.08  38.00 -60.00   62
  2  ω     -9.00  85.00   1.00   11.30    --   11.08  38.00-120.00   94
  3  ω     36.00  66.00   1.00   11.30    --   11.08-178.00  60.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0625698000
_diffrn_orient_matrix_UB_12      -0.0241263000
_diffrn_orient_matrix_UB_13      0.0420713000
_diffrn_orient_matrix_UB_21      0.0424105000
_diffrn_orient_matrix_UB_22      0.0054447000
_diffrn_orient_matrix_UB_23      -0.0493256000
_diffrn_orient_matrix_UB_31      0.0223574000
_diffrn_orient_matrix_UB_32      0.0572528000
_diffrn_orient_matrix_UB_33      0.0223928000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1446
_reflns_number_total             1901
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         1901
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.063
_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)+(0.0280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0862
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1-C1' = O1-C0AA = O2-C1' = O2'-C0AA
 1.25 with sigma of 0.01
 O1-C1' = O1'-C0AA
 1.23 with sigma of 0.01
3. Restrained planarity
 C2', O1', O2', C0AA
 with sigma of 0.001
 C2', O1, O2, C1'
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C0AA) \\sim Ueq, Uanis(C1') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(O1') \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2') \\sim Ueq, Uanis(C0AA)
\\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.005
Uanis(O2) = Uanis(O2')
Uanis(C0AA) = Uanis(C1')
Uanis(O1) = Uanis(O1')
5. Others
 Sof(O1')=Sof(O2')=Sof(C0AA)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(C1')=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3'(H3'), C5'(H5'), C7'(H7'), C8'(H8'), C9'(H9'), C10'(H10'), C11'(H11')
;
_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
Cd1 Cd 1.0000 0.5000 1.0000 0.02408(18) Uani 1 2 d S T P . .
N1 N 0.3333(3) 0.7112(3) 0.5329(3) 0.0236(9) Uani 1 1 d . . . . .
N2 N 0.2662(4) 0.6781(4) 0.6323(3) 0.0363(10) Uani 1 1 d . . . . .
N3 N 0.1321(4) 0.8178(4) 0.5109(3) 0.0345(10) Uani 1 1 d . . . . .
N4 N 0.6879(4) 0.6086(4) 0.2633(3) 0.0243(9) Uani 1 1 d . . . . .
N5 N 0.5844(4) 0.5842(4) 0.1544(3) 0.0300(10) Uani 1 1 d . . . . .
N6 N 0.8154(4) 0.5852(4) 0.1114(3) 0.0325(10) Uani 1 1 d . . . . .
C2' C 0.7124(4) 0.5917(4) 0.6167(4) 0.0257(11) Uani 1 1 d . . . . .
C3' C 0.5749(4) 0.6310(4) 0.6288(4) 0.0235(10) Uani 1 1 d . . . . .
H3' H 0.5491 0.6345 0.7098 0.028 Uiso 1 1 calc R . . . .
C4' C 0.4740(4) 0.6656(4) 0.5196(4) 0.0222(10) Uani 1 1 d . . . . .
C5' C 0.5090(4) 0.6595(4) 0.3973(4) 0.0211(10) Uani 1 1 d . . . . .
H5' H 0.4403 0.6811 0.3241 0.025 Uiso 1 1 calc R . . . .
C6' C 0.6478(4) 0.6205(4) 0.3877(4) 0.0214(10) Uani 1 1 d . . . . .
C7' C 0.7494(5) 0.5859(5) 0.4946(4) 0.0295(11) Uani 1 1 d . . . . .
H7' H 0.8425 0.5586 0.4855 0.035 Uiso 1 1 calc R . . . .
C8' C 0.2521(5) 0.7938(5) 0.4625(4) 0.0331(12) Uani 1 1 d . . . . .
H8' H 0.2761 0.8296 0.3899 0.040 Uiso 1 1 calc R . . . .
C9' C 0.1464(5) 0.7437(5) 0.6124(5) 0.0391(13) Uani 1 1 d . . . . .
H9' H 0.0758 0.7393 0.6648 0.047 Uiso 1 1 calc R . . . .
C10' C 0.8224(5) 0.6086(5) 0.2354(4) 0.0344(13) Uani 1 1 d . . . . .
H10' H 0.9097 0.6231 0.2946 0.041 Uiso 1 1 calc R . . . .
C11' C 0.6673(5) 0.5728(5) 0.0675(4) 0.0299(12) Uani 1 1 d . . . . .
H11' H 0.6274 0.5572 -0.0188 0.036 Uiso 1 1 calc R . . . .
O1 O 0.8286(8) 0.5848(5) 0.8373(5) 0.0422(15) Uani 0.651(4) 1 d D U . A 1
O2 O 0.8710(6) 0.4367(6) 0.7025(5) 0.0593(15) Uani 0.651(4) 1 d D U . A 1
C1' C 0.8158(5) 0.5314(5) 0.7329(6) 0.0326(16) Uani 0.651(4) 1 d D U . A 1
O1' O 0.8054(17) 0.5362(9) 0.8315(10) 0.0422(15) Uani 0.349(4) 1 d D U . A 2
O2' O 0.9678(11) 0.5732(9) 0.7256(9) 0.0593(15) Uani 0.349(4) 1 d D U . A 2
C0AA C 0.8329(14) 0.5671(4) 0.7251(8) 0.0326(16) Uani 0.349(4) 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 N3 2.392(4) 2_646 ?
Cd1 N3 2.392(4) 4_676 ?
Cd1 N6 2.439(4) 3_766 ?
Cd1 N6 2.439(4) 1_556 ?
Cd1 O1 2.303(7) 3_767 ?
Cd1 O1 2.303(7) . ?
Cd1 O1' 2.299(14) 3_767 ?
Cd1 O1' 2.299(14) . ?
N1 N2 1.365(5) . ?
N1 C4' 1.422(5) . ?
N1 C8' 1.333(6) . ?
N2 C9' 1.311(6) . ?
N3 Cd1 2.392(4) 2_656 ?
N3 C8' 1.327(5) . ?
N3 C9' 1.349(6) . ?
N4 N5 1.369(4) . ?
N4 C6' 1.435(5) . ?
N4 C10' 1.322(5) . ?
N5 C11' 1.304(5) . ?
N6 Cd1 2.439(4) 1_554 ?
N6 C10' 1.324(5) . ?
N6 C11' 1.355(5) . ?
C2' C3' 1.366(6) . ?
C2' C7' 1.394(5) . ?
C2' C1' 1.557(8) . ?
C2' C0AA 1.456(12) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.388(5) . ?
C4' C5' 1.389(5) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.370(5) . ?
C6' C7' 1.374(6) . ?
C7' H7' 0.9300 . ?
C8' H8' 0.9300 . ?
C9' H9' 0.9300 . ?
C10' H10' 0.9300 . ?
C11' H11' 0.9300 . ?
O1 C1' 1.242(6) . ?
O2 C1' 1.258(7) . ?
O1' C0AA 1.247(9) . ?
O2' C0AA 1.238(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cd1 N3 180.00(18) 4_676 2_646 ?
N3 Cd1 N6 91.40(14) 2_646 3_766 ?
N3 Cd1 N6 88.60(14) 4_676 3_766 ?
N3 Cd1 N6 88.60(14) 2_646 1_556 ?
N3 Cd1 N6 91.40(14) 4_676 1_556 ?
N6 Cd1 N6 180.0 1_556 3_766 ?
O1 Cd1 N3 93.47(18) 3_767 4_676 ?
O1 Cd1 N3 93.47(18) . 2_646 ?
O1 Cd1 N3 86.53(18) . 4_676 ?
O1 Cd1 N3 86.53(18) 3_767 2_646 ?
O1 Cd1 N6 75.79(16) 3_767 3_766 ?
O1 Cd1 N6 104.21(16) 3_767 1_556 ?
O1 Cd1 N6 104.21(16) . 3_766 ?
O1 Cd1 N6 75.79(16) . 1_556 ?
O1 Cd1 O1 180.0 3_767 . ?
O1' Cd1 N3 78.9(3) . 2_646 ?
O1' Cd1 N3 101.1(3) 3_767 2_646 ?
O1' Cd1 N3 78.9(3) 3_767 4_676 ?
O1' Cd1 N3 101.1(3) . 4_676 ?
O1' Cd1 N6 101.9(3) . 3_766 ?
O1' Cd1 N6 78.1(3) 3_767 3_766 ?
O1' Cd1 N6 101.9(3) 3_767 1_556 ?
O1' Cd1 N6 78.1(3) . 1_556 ?
O1' Cd1 O1' 180.0 . 3_767 ?
N2 N1 C4' 121.8(3) . . ?
C8' N1 N2 109.6(3) . . ?
C8' N1 C4' 128.5(4) . . ?
C9' N2 N1 102.0(4) . . ?
C8' N3 Cd1 127.6(3) . 2_656 ?
C8' N3 C9' 102.4(4) . . ?
C9' N3 Cd1 123.4(3) . 2_656 ?
N5 N4 C6' 121.8(3) . . ?
C10' N4 N5 109.9(3) . . ?
C10' N4 C6' 128.1(3) . . ?
C11' N5 N4 101.8(3) . . ?
C10' N6 Cd1 130.5(3) . 1_554 ?
C10' N6 C11' 102.3(3) . . ?
C11' N6 Cd1 122.5(3) . 1_554 ?
C3' C2' C7' 119.6(4) . . ?
C3' C2' C1' 120.3(3) . . ?
C3' C2' C0AA 124.4(5) . . ?
C7' C2' C1' 119.0(4) . . ?
C7' C2' C0AA 115.6(5) . . ?
C2' C3' H3' 120.2 . . ?
C2' C3' C4' 119.7(4) . . ?
C4' C3' H3' 120.2 . . ?
C3' C4' N1 119.6(3) . . ?
C3' C4' C5' 121.3(4) . . ?
C5' C4' N1 119.0(3) . . ?
C4' C5' H5' 121.0 . . ?
C6' C5' C4' 117.9(4) . . ?
C6' C5' H5' 121.0 . . ?
C5' C6' N4 120.2(3) . . ?
C5' C6' C7' 121.7(4) . . ?
C7' C6' N4 118.0(4) . . ?
C2' C7' H7' 120.1 . . ?
C6' C7' C2' 119.7(4) . . ?
C6' C7' H7' 120.1 . . ?
N1 C8' H8' 124.8 . . ?
N3 C8' N1 110.3(4) . . ?
N3 C8' H8' 124.8 . . ?
N2 C9' N3 115.7(4) . . ?
N2 C9' H9' 122.2 . . ?
N3 C9' H9' 122.2 . . ?
N4 C10' N6 110.4(4) . . ?
N4 C10' H10' 124.8 . . ?
N6 C10' H10' 124.8 . . ?
N5 C11' N6 115.6(4) . . ?
N5 C11' H11' 122.2 . . ?
N6 C11' H11' 122.2 . . ?
C1' O1 Cd1 112.9(5) . . ?
O1 C1' C2' 114.9(6) . . ?
O1 C1' O2 132.1(7) . . ?
O2 C1' C2' 113.0(5) . . ?
C0AA O1' Cd1 119.0(11) . . ?
O1' C0AA C2' 120.4(11) . . ?
O2' C0AA C2' 126.8(8) . . ?
O2' C0AA O1' 112.8(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 N3 C8' N1 150.9(3) 2_656 . . . ?
Cd1 N3 C9' N2 -151.8(3) 2_656 . . . ?
Cd1 N6 C10' N4 -154.6(3) 1_554 . . . ?
Cd1 N6 C11' N5 156.5(4) 1_554 . . . ?
Cd1 O1 C1' C2' -174.5(3) . . . . ?
Cd1 O1 C1' O2 5.5(3) . . . . ?
Cd1 O1' C0AA C2' -179.4(5) . . . . ?
Cd1 O1' C0AA O2' 0.6(5) . . . . ?
N1 N2 C9' N3 -1.5(6) . . . . ?
N1 C4' C5' C6' 176.9(4) . . . . ?
N2 N1 C4' C3' -28.8(6) . . . . ?
N2 N1 C4' C5' 152.8(4) . . . . ?
N2 N1 C8' N3 -0.1(5) . . . . ?
N4 N5 C11' N6 1.3(6) . . . . ?
N4 C6' C7' C2' -177.4(4) . . . . ?
N5 N4 C6' C5' -29.1(6) . . . . ?
N5 N4 C6' C7' 147.5(4) . . . . ?
N5 N4 C10' N6 0.0(6) . . . . ?
C2' C3' C4' N1 -177.3(4) . . . . ?
C2' C3' C4' C5' 1.0(7) . . . . ?
C3' C2' C7' C6' 0.5(7) . . . . ?
C3' C2' C1' O1 -48.1(5) . . . . ?
C3' C2' C1' O2 131.9(5) . . . . ?
C3' C2' C0AA O1' 28.2(6) . . . . ?
C3' C2' C0AA O2' -151.8(6) . . . . ?
C3' C4' C5' C6' -1.4(7) . . . . ?
C4' N1 N2 C9' 176.8(4) . . . . ?
C4' N1 C8' N3 -175.6(4) . . . . ?
C4' C5' C6' N4 177.8(4) . . . . ?
C4' C5' C6' C7' 1.4(7) . . . . ?
C5' C6' C7' C2' -1.0(7) . . . . ?
C6' N4 N5 C11' -175.7(4) . . . . ?
C6' N4 C10' N6 174.5(4) . . . . ?
C7' C2' C3' C4' -0.5(7) . . . . ?
C7' C2' C1' O1 143.6(5) . . . . ?
C7' C2' C1' O2 -36.4(5) . . . . ?
C7' C2' C0AA O1' -158.9(6) . . . . ?
C7' C2' C0AA O2' 21.1(6) . . . . ?
C8' N1 N2 C9' 0.9(5) . . . . ?
C8' N1 C4' C3' 146.3(5) . . . . ?
C8' N1 C4' C5' -32.1(7) . . . . ?
C8' N3 C9' N2 1.4(6) . . . . ?
C9' N3 C8' N1 -0.8(5) . . . . ?
C10' N4 N5 C11' -0.8(5) . . . . ?
C10' N4 C6' C5' 157.0(5) . . . . ?
C10' N4 C6' C7' -26.5(7) . . . . ?
C10' N6 C11' N5 -1.3(6) . . . . ?
C11' N6 C10' N4 0.7(6) . . . . ?
C1' C2' C3' C4' -168.8(4) . . . . ?
C1' C2' C7' C6' 168.9(4) . . . . ?
C0AA C2' C3' C4' 172.1(5) . . . . ?
C0AA C2' C7' C6' -172.7(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2018-05-22
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.239
_oxdiff_exptl_absorpt_empirical_full_min 0.427
