# 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 2022

####################################################################### 
# 
# 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_2_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2072706'
loop_
_audit_author_name
_audit_author_address
'Yu Liang'
;JiangSu University of Science and Technogly
China
;
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_audit_creation_date             2021-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H96 Cd9 N18 O26'
_chemical_formula_sum            'C108 H96 Cd9 N18 O26'
_chemical_formula_weight         3073.62
_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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   19.3724(3)
_cell_length_b                   19.3724(3)
_cell_length_c                   9.8552(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3203.04(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.584
_cell_measurement_theta_min      2.428
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1510
_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  0.0143
_diffrn_reflns_av_unetI/netI     0.0093
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24032
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.397
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                3601
_reflns_number_total             3752
_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       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.488
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     250
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.179
_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)+(0.0451P)²+16.5827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0974
_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
2. Restrained distances
 H8B-H9B
 2.01 with sigma of 0.01
3. Rigid bond restraints
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C7, C6, C8, C9
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.01
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C14(H14), C15(H15), C17(H17), C18(H18)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.56108(2) 0.21078(2) 0.46755(3) 0.01915(11) Uani 1 1 d . . . . .
Cd2 Cd 0.500000 0.000000 0.500000 0.02054(13) Uani 1 2 d S T P . .
C1 C 0.4606(3) 0.0731(3) 0.0857(5) 0.0274(8) Uani 1 1 d . U . . .
C2 C 0.4969(3) 0.1166(3) -0.0305(4) 0.0261(8) Uani 1 1 d . U . . .
H2 H 0.542902 0.166222 -0.024072 0.031 Uiso 1 1 calc R . . . .
C3 C 0.3911(3) 0.0000(3) 0.0753(5) 0.0349(9) Uani 1 1 d . U . . .
H3 H 0.367748 -0.029048 0.153797 0.042 Uiso 1 1 calc R . . . .
C4 C 0.4641(3) 0.0855(3) -0.1564(4) 0.0253(8) Uani 1 1 d . U . . .
C5 C 0.3940(3) 0.0131(3) -0.1648(5) 0.0327(9) Uani 1 1 d . U . . .
H5 H 0.371936 -0.006755 -0.249641 0.039 Uiso 1 1 calc R . . . .
C6 C 0.3555(4) -0.0310(4) -0.0489(6) 0.0451(9) Uani 1 1 d . U . . .
C7 C 0.2771(4) -0.1101(4) -0.0571(7) 0.0577(10) Uani 1 1 d . U . . .
C8 C 0.2598(7) -0.1594(6) 0.0609(10) 0.122(3) Uani 1 1 d . U . . .
H8A H 0.301062 -0.172407 0.073750 0.183 Uiso 1 1 calc GR . . . .
H8B H 0.209593 -0.207494 0.048868 0.183 Uiso 1 1 calc DGR . . . .
H8C H 0.257019 -0.131239 0.138970 0.183 Uiso 1 1 calc GR . . . .
C9 C 0.2121(6) -0.0879(8) -0.0233(15) 0.128(3) Uani 1 1 d . U . . .
H9A H 0.234605 -0.041321 0.033317 0.192 Uiso 1 1 calc GR . . . .
H9B H 0.168717 -0.131428 0.023493 0.192 Uiso 1 1 calc DGR . . . .
H9C H 0.192830 -0.077182 -0.105893 0.192 Uiso 1 1 calc GR . . . .
C10 C 0.2602(7) -0.1476(7) -0.1822(11) 0.137(4) Uani 1 1 d . U . . .
H10A H 0.263986 -0.110946 -0.251343 0.206 Uiso 1 1 calc GR . . . .
H10B H 0.207224 -0.192770 -0.181126 0.206 Uiso 1 1 calc GR . . . .
H10C H 0.297705 -0.165060 -0.200893 0.206 Uiso 1 1 calc GR . . . .
C11 C 0.4952(3) 0.1030(3) 0.2267(5) 0.0282(9) Uani 1 1 d . U . . .
C12 C 0.5034(3) 0.1303(3) 0.7169(4) 0.0237(9) Uani 1 1 d . U . . .
C13 C 0.3924(3) 0.3023(3) 0.5491(5) 0.0275(9) Uani 1 1 d . U . . .
C14 C 0.3178(3) 0.2920(3) 0.5847(5) 0.0379(10) Uani 1 1 d . U . . .
H14 H 0.308853 0.334817 0.588530 0.045 Uiso 1 1 calc R . . . .
C15 C 0.2589(4) 0.2162(4) 0.6136(6) 0.0483(11) Uani 1 1 d . U . . .
H15 H 0.208330 0.207084 0.635536 0.058 Uiso 1 1 calc R . . . .
C16 C 0.4059(3) 0.2379(3) 0.5453(5) 0.0280(9) Uani 1 1 d . U . . .
C17 C 0.3457(3) 0.1607(3) 0.5784(6) 0.0395(10) Uani 1 1 d . U . . .
H17 H 0.354707 0.117834 0.578163 0.047 Uiso 1 1 calc R . . . .
C18 C 0.2728(4) 0.1514(4) 0.6110(6) 0.0484(11) Uani 1 1 d . U . . .
H18 H 0.231188 0.100742 0.632081 0.058 Uiso 1 1 calc R . . . .
N1 N 0.4617(2) 0.3680(2) 0.5134(4) 0.0247(8) Uani 1 1 d . . . . .
N2 N 0.5144(2) 0.3449(2) 0.4893(4) 0.0235(8) Uani 1 1 d . . . . .
N3 N 0.4834(2) 0.2672(2) 0.5074(4) 0.0238(8) Uani 1 1 d . . . . .
O1 O 0.5358(3) 0.1762(2) 0.2450(4) 0.0475(10) Uani 1 1 d . . . . .
O2 O 0.4778(3) 0.0520(3) 0.3139(4) 0.0578(12) Uani 1 1 d . . . . .
O3 O 0.47674(19) 0.09650(18) 0.6024(3) 0.0244(7) Uani 1 1 d . . . . .
O4 O 0.5599(2) 0.20047(19) 0.7227(3) 0.0352(8) Uani 1 1 d . . . . .
O5 O 0.666667 0.333333 0.4235(5) 0.0219(10) Uani 1 3 d S T P . .


_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 N2 2.337(4) 2_655 ?
Cd1 N3 2.293(4) . ?
Cd1 O1 2.273(3) . ?
Cd1 O3 2.392(3) . ?
Cd1 O4 2.521(3) . ?
Cd1 O5 2.2698(10) . ?
Cd2 N1 2.283(4) 5_556 ?
Cd2 N1 2.283(4) 2_655 ?
Cd2 O2 2.235(4) . ?
Cd2 O2 2.235(4) 4_656 ?
Cd2 O3 2.358(3) . ?
Cd2 O3 2.358(3) 4_656 ?
C1 C2 1.387(6) . ?
C1 C3 1.387(7) . ?
C1 C11 1.525(6) . ?
C2 C4 1.387(6) . ?
C3 C6 1.386(8) . ?
C4 C5 1.384(7) . ?
C4 C12 1.493(6) 1_554 ?
C5 C6 1.397(8) . ?
C6 C7 1.528(9) . ?
C7 C8 1.434(11) . ?
C7 C9 1.558(12) . ?
C7 C10 1.384(11) . ?
C11 O1 1.245(6) . ?
C11 O2 1.223(6) . ?
C12 O3 1.276(5) . ?
C12 O4 1.250(6) . ?
C13 C14 1.399(7) . ?
C13 C16 1.398(7) . ?
C13 N1 1.355(6) . ?
C14 C15 1.365(8) . ?
C15 C18 1.410(9) . ?
C16 C17 1.400(7) . ?
C16 N3 1.365(6) . ?
C17 C18 1.369(8) . ?
N1 N2 1.325(5) . ?
N2 N3 1.324(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
N2 Cd1 O3 85.47(12) 2_655 . ?
N2 Cd1 O4 81.92(13) 2_655 . ?
N3 Cd1 N2 163.14(13) . 2_655 ?
N3 Cd1 O3 92.21(12) . . ?
N3 Cd1 O4 83.37(13) . . ?
O1 Cd1 N2 94.46(14) . 2_655 ?
O1 Cd1 N3 102.10(14) . . ?
O1 Cd1 O3 108.47(13) . . ?
O1 Cd1 O4 161.16(13) . . ?
O3 Cd1 O4 52.94(10) . . ?
O5 Cd1 N2 85.78(9) . 2_655 ?
O5 Cd1 N3 89.84(10) . . ?
O5 Cd1 O1 94.15(17) . . ?
O5 Cd1 O3 156.29(14) . . ?
O5 Cd1 O4 103.96(15) . . ?
N1 Cd2 N1 180.0(2) 5_556 2_655 ?
N1 Cd2 O3 94.20(12) 2_655 4_656 ?
N1 Cd2 O3 85.80(12) 5_556 4_656 ?
N1 Cd2 O3 85.80(12) 2_655 . ?
N1 Cd2 O3 94.20(12) 5_556 . ?
O2 Cd2 N1 85.38(15) . 5_556 ?
O2 Cd2 N1 94.62(15) 4_656 5_556 ?
O2 Cd2 N1 94.62(15) . 2_655 ?
O2 Cd2 N1 85.38(15) 4_656 2_655 ?
O2 Cd2 O2 180.0 4_656 . ?
O2 Cd2 O3 80.65(15) . . ?
O2 Cd2 O3 99.34(15) 4_656 . ?
O2 Cd2 O3 80.66(15) 4_656 4_656 ?
O2 Cd2 O3 99.35(15) . 4_656 ?
O3 Cd2 O3 180.0 4_656 . ?
C2 C1 C3 119.9(4) . . ?
C2 C1 C11 121.9(4) . . ?
C3 C1 C11 118.2(4) . . ?
C1 C2 C4 119.5(4) . . ?
C6 C3 C1 121.7(5) . . ?
C2 C4 C12 120.4(4) . 1_554 ?
C5 C4 C2 119.9(4) . . ?
C5 C4 C12 119.7(4) . 1_554 ?
C4 C5 C6 121.6(5) . . ?
C3 C6 C5 117.4(5) . . ?
C3 C6 C7 120.7(5) . . ?
C5 C6 C7 121.9(5) . . ?
C6 C7 C9 104.3(7) . . ?
C8 C7 C6 114.2(7) . . ?
C8 C7 C9 93.3(9) . . ?
C10 C7 C6 115.4(7) . . ?
C10 C7 C8 117.2(9) . . ?
C10 C7 C9 108.9(10) . . ?
O1 C11 C1 118.2(4) . . ?
O2 C11 C1 116.3(4) . . ?
O2 C11 O1 125.4(5) . . ?
O3 C12 C4 118.9(4) . 1_556 ?
O4 C12 C4 120.5(4) . 1_556 ?
O4 C12 O3 120.5(4) . . ?
C16 C13 C14 121.3(5) . . ?
N1 C13 C14 131.8(4) . . ?
N1 C13 C16 106.9(4) . . ?
C15 C14 C13 117.0(5) . . ?
C14 C15 C18 121.6(6) . . ?
C13 C16 C17 121.3(5) . . ?
N3 C16 C13 107.1(4) . . ?
N3 C16 C17 131.5(5) . . ?
C18 C17 C16 116.6(5) . . ?
C17 C18 C15 122.1(6) . . ?
C13 N1 Cd2 132.9(3) . 3_665 ?
N2 N1 Cd2 119.6(3) . 3_665 ?
N2 N1 C13 107.4(4) . . ?
N1 N2 Cd1 120.4(3) . 3_665 ?
N3 N2 Cd1 126.4(3) . 3_665 ?
N3 N2 N1 111.8(3) . . ?
C16 N3 Cd1 134.1(3) . . ?
N2 N3 Cd1 119.0(3) . . ?
N2 N3 C16 106.8(4) . . ?
C11 O1 Cd1 113.3(3) . . ?
C11 O2 Cd2 154.7(4) . . ?
Cd2 O3 Cd1 100.54(11) . . ?
C12 O3 Cd1 95.9(3) . . ?
C12 O3 Cd2 126.6(3) . . ?
C12 O4 Cd1 90.5(3) . . ?
Cd1 O5 Cd1 116.44(8) . 3_665 ?
Cd1 O5 Cd1 116.44(8) 2_655 3_665 ?
Cd1 O5 Cd1 116.44(8) . 2_655 ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 2072707'
loop_
_audit_author_name
_audit_author_address
'Yu Liang'
;JiangSu University of Science and Technogly
China
;
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C72 H64 Cd6 N12 O16)'
_chemical_formula_sum            'C36 H32 Cd3 N6 O8'
_chemical_formula_weight         1013.87
_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           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                   9.3931(3)
_cell_length_b                   10.7470(5)
_cell_length_c                   18.2962(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.123(3)
_cell_angle_gamma                90
_cell_volume                     1846.60(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4711
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_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  0.0456
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12674
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.198
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2552
_reflns_number_total             3091
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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    ?
_refine_diff_density_max         1.088
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3091
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.106
_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)+(0.0526P)²+4.8981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1007
_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
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C17(H17), C18(H18)
4.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_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 0.34687(4) 0.12449(4) 1.01944(2) 0.01803(15) Uani 1 1 d . U . . .
Cd2 Cd 0.000000 0.000000 1.000000 0.01697(17) Uani 1 2 d S TU P . .
N1 N -0.1906(5) 0.1249(4) 1.0203(3) 0.0205(10) Uani 1 1 d . U . . .
N2 N 0.3216(5) -0.0783(4) 0.9880(2) 0.0192(10) Uani 1 1 d . U . . .
N0AA N 0.5799(5) 0.1631(4) 1.0266(3) 0.0219(10) Uani 1 1 d . U . . .
O1 O 0.3275(4) 0.2010(4) 0.8999(2) 0.0331(9) Uani 1 1 d . U . . .
O2 O 0.1296(4) 0.1657(4) 0.9561(2) 0.0250(8) Uani 1 1 d . U . . .
O4 O 0.1193(5) 0.0541(4) 1.1042(2) 0.0341(10) Uani 1 1 d . U . . .
O5 O 0.2874(5) 0.1928(4) 1.1272(2) 0.0381(10) Uani 1 1 d . U . . .
C1 C 0.1944(6) 0.2001(5) 0.8992(3) 0.0236(10) Uani 1 1 d . U . . .
C2 C 0.1125(6) 0.2454(6) 0.8347(3) 0.0222(10) Uani 1 1 d . U . . .
C3 C -0.0342(6) 0.2638(6) 0.8394(3) 0.0256(11) Uani 1 1 d . U . . .
H3 H -0.080023 0.239079 0.881566 0.031 Uiso 1 1 calc R . . . .
C4 C 0.1810(6) 0.2763(5) 0.7707(3) 0.0248(11) Uani 1 1 d . U . . .
H4 H 0.277864 0.261033 0.766162 0.030 Uiso 1 1 calc R . . . .
C5 C -0.0411(7) 0.3528(6) 0.7211(3) 0.0294(12) Uani 1 1 d . U . . .
H5 H -0.090556 0.392796 0.683362 0.035 Uiso 1 1 calc R . . . .
C6 C -0.1139(7) 0.3179(6) 0.7831(3) 0.0316(11) Uani 1 1 d . U . . .
C7 C 0.1045(6) 0.3297(6) 0.7138(3) 0.0260(11) Uani 1 1 d . U . . .
C8 C -0.2731(8) 0.3361(8) 0.7908(4) 0.0494(14) Uani 1 1 d . U . . .
C9 C -0.3420(9) 0.4004(10) 0.7258(5) 0.070(2) Uani 1 1 d . U . . .
H9A H -0.289622 0.474544 0.714662 0.105 Uiso 1 1 calc GR . . . .
H9B H -0.438285 0.421994 0.736957 0.105 Uiso 1 1 calc GR . . . .
H9C H -0.341730 0.345571 0.684355 0.105 Uiso 1 1 calc GR . . . .
C10 C -0.3011(11) 0.4123(11) 0.8586(6) 0.089(3) Uani 1 1 d . U . . .
H10A H -0.256257 0.373187 0.900278 0.133 Uiso 1 1 calc GR . . . .
H10B H -0.401871 0.417466 0.865970 0.133 Uiso 1 1 calc GR . . . .
H10C H -0.262988 0.494453 0.852714 0.133 Uiso 1 1 calc GR . . . .
C11 C -0.3417(10) 0.2102(10) 0.8016(6) 0.091(3) Uani 1 1 d . U . . .
H11A H -0.335319 0.162472 0.757424 0.136 Uiso 1 1 calc GR . . . .
H11B H -0.440016 0.221143 0.813519 0.136 Uiso 1 1 calc GR . . . .
H11C H -0.293369 0.166962 0.840738 0.136 Uiso 1 1 calc GR . . . .
C12 C -0.2056(6) 0.2457(5) 1.0417(3) 0.0224(10) Uani 1 1 d . U . . .
C13 C -0.1046(7) 0.3386(6) 1.0577(4) 0.0360(13) Uani 1 1 d . U . . .
H13 H -0.007363 0.323577 1.054925 0.043 Uiso 1 1 calc R . . . .
C14 C -0.1560(8) 0.4511(7) 1.0772(4) 0.0476(16) Uani 1 1 d . U . . .
H14 H -0.092027 0.515152 1.087463 0.057 Uiso 1 1 calc R . . . .
C15 C 0.1737(7) 0.1367(6) 1.1438(3) 0.0303(12) Uani 1 1 d . U . . .
C16 C 0.6491(6) 0.2698(5) 1.0455(3) 0.0253(11) Uani 1 1 d . U . . .
C17 C 0.5966(7) 0.3866(6) 1.0660(4) 0.0390(13) Uani 1 1 d . U . . .
H17 H 0.499486 0.402893 1.068090 0.047 Uiso 1 1 calc R . . . .
C18 C 0.6966(8) 0.4749(7) 1.0827(5) 0.0510(17) Uani 1 1 d . U . . .
H18 H 0.666825 0.552986 1.098170 0.061 Uiso 1 1 calc R . . . .


_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 N2 2.265(4) . ?
Cd1 N0AA 2.229(5) . ?
Cd1 O1 2.341(4) . ?
Cd1 O2 2.368(4) . ?
Cd1 O5 2.187(4) . ?
Cd2 N1 2.274(4) 3_557 ?
Cd2 N1 2.274(4) . ?
Cd2 O2 2.310(4) 3_557 ?
Cd2 O2 2.310(4) . ?
Cd2 O4 2.269(4) 3_557 ?
Cd2 O4 2.269(4) . ?
N1 N2 1.335(6) 3_557 ?
N1 C12 1.365(7) . ?
N2 N0AA 1.330(6) 3_657 ?
N0AA C16 1.359(7) . ?
O1 C1 1.250(7) . ?
O2 C1 1.272(7) . ?
O4 C15 1.249(7) . ?
O5 C15 1.269(8) . ?
C1 C2 1.479(8) . ?
C2 C3 1.397(8) . ?
C2 C4 1.387(7) . ?
C3 C6 1.388(8) . ?
C4 C7 1.378(8) . ?
C5 C6 1.388(8) . ?
C5 C7 1.400(9) . ?
C6 C8 1.517(9) . ?
C7 C15 1.491(8) 4_565 ?
C8 C9 1.510(11) . ?
C8 C10 1.514(12) . ?
C8 C11 1.514(13) . ?
C12 C13 1.404(8) . ?
C12 C16 1.392(8) 1_455 ?
C13 C14 1.353(10) . ?
C14 C18 1.414(10) 1_455 ?
C16 C17 1.402(8) . ?
C17 C18 1.366(10) . ?

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
N2 Cd1 O1 95.44(16) . . ?
N2 Cd1 O2 88.33(15) . . ?
N0AA Cd1 N2 106.98(16) . . ?
N0AA Cd1 O1 92.75(16) . . ?
N0AA Cd1 O2 146.05(15) . . ?
O1 Cd1 O2 55.02(13) . . ?
O5 Cd1 N2 121.65(17) . . ?
O5 Cd1 N0AA 98.75(17) . . ?
O5 Cd1 O1 135.08(17) . . ?
O5 Cd1 O2 98.35(15) . . ?
N1 Cd2 N1 180.0 3_557 . ?
N1 Cd2 O2 88.65(15) . 3_557 ?
N1 Cd2 O2 91.35(15) 3_557 3_557 ?
N1 Cd2 O2 91.35(15) . . ?
N1 Cd2 O2 88.65(15) 3_557 . ?
O2 Cd2 O2 180.00(18) 3_557 . ?
O4 Cd2 N1 84.89(16) . 3_557 ?
O4 Cd2 N1 84.89(16) 3_557 . ?
O4 Cd2 N1 95.11(16) . . ?
O4 Cd2 N1 95.11(16) 3_557 3_557 ?
O4 Cd2 O2 99.24(15) . 3_557 ?
O4 Cd2 O2 99.24(15) 3_557 . ?
O4 Cd2 O2 80.76(15) . . ?
O4 Cd2 O2 80.76(15) 3_557 3_557 ?
O4 Cd2 O4 180.0(2) . 3_557 ?
N2 N1 Cd2 119.2(3) 3_557 . ?
N2 N1 C12 106.8(4) 3_557 . ?
C12 N1 Cd2 134.0(4) . . ?
N1 N2 Cd1 118.8(3) 3_557 . ?
N0AA N2 Cd1 129.8(3) 3_657 . ?
N0AA N2 N1 111.3(4) 3_657 3_557 ?
N2 N0AA Cd1 123.1(3) 3_657 . ?
N2 N0AA C16 107.3(4) 3_657 . ?
C16 N0AA Cd1 129.5(4) . . ?
C1 O1 Cd1 93.8(3) . . ?
Cd2 O2 Cd1 98.09(14) . . ?
C1 O2 Cd1 91.9(3) . . ?
C1 O2 Cd2 140.6(4) . . ?
C15 O4 Cd2 149.3(4) . . ?
C15 O5 Cd1 106.7(4) . . ?
O1 C1 O2 119.2(5) . . ?
O1 C1 C2 120.7(5) . . ?
O2 C1 C2 120.0(5) . . ?
C3 C2 C1 119.7(5) . . ?
C4 C2 C1 120.7(5) . . ?
C4 C2 C3 119.5(5) . . ?
C6 C3 C2 122.2(5) . . ?
C7 C4 C2 119.6(5) . . ?
C6 C5 C7 121.9(6) . . ?
C3 C6 C8 120.3(6) . . ?
C5 C6 C3 116.9(5) . . ?
C5 C6 C8 122.9(6) . . ?
C4 C7 C5 119.8(5) . . ?
C4 C7 C15 121.3(5) . 4_565 ?
C5 C7 C15 118.9(5) . 4_565 ?
C9 C8 C6 113.2(6) . . ?
C9 C8 C10 108.7(8) . . ?
C9 C8 C11 109.6(8) . . ?
C10 C8 C6 109.4(7) . . ?
C11 C8 C6 108.6(7) . . ?
C11 C8 C10 107.2(8) . . ?
N1 C12 C13 131.5(5) . . ?
N1 C12 C16 107.4(5) . 1_455 ?
C16 C12 C13 121.1(5) 1_455 . ?
C14 C13 C12 116.6(6) . . ?
C13 C14 C18 122.4(7) . 1_455 ?
O4 C15 O5 122.4(6) . . ?
O4 C15 C7 119.3(6) . 4_566 ?
O5 C15 C7 118.2(5) . 4_566 ?
N0AA C16 C12 107.2(5) . 1_655 ?
N0AA C16 C17 130.8(6) . . ?
C12 C16 C17 122.0(6) 1_655 . ?
C18 C17 C16 116.0(6) . . ?
C17 C18 C14 121.9(7) . 1_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
