# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 2202290'
loop_
_audit_author_name
_audit_author_address
'Da-Shuai Zhang'
;College of Chemistry and Chemical Engineering, Dezhou University
China
;
_audit_update_record             
;
2022-08-19 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_audit_creation_date             2022-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C92 H64 Cd4 N28 O20)'
_chemical_formula_sum            'C23 H16 Cd N7 O5'
_chemical_formula_weight         582.83
_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           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.7245(14)
_cell_length_b                   13.5981(19)
_cell_length_c                   19.076(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.107(4)
_cell_angle_gamma                90
_cell_volume                     3201.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2975
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4620
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1661 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.6196.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellowish
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9419
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.589
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.972
_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                2714
_reflns_number_total             3775
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0759
_refine_ls_restrained_S_all      1.005
_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)+(0.1270P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2115
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C11, N3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: C7(0.5) H7(0.5) C8(0.5) H8(0.5) C11(0.5) H11(0.5) C16(0.5)
 H16(0.5) C17(0.5) H17(0.5) C9(0.5) H9(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C14(H14), C16(H16), C17(H17), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.5174(5) 0.4100(6) 0.0380(4) 0.0690(18) Uani 1 1 d . . . . .
C2 C 0.5342(5) 0.3170(6) 0.0755(4) 0.079(2) Uani 1 1 d . . . . .
H2 H 0.5570 0.3161 0.1257 0.095 Uiso 1 1 calc R . . . .
C3 C 0.5173(6) 0.2306(7) 0.0386(4) 0.086(2) Uani 1 1 d . . . . .
H3 H 0.5282 0.1713 0.0636 0.104 Uiso 1 1 calc R . . . .
C4 C 0.5337(6) 0.5000 0.0752(5) 0.066(3) Uani 1 2 d S T P . .
C5 C 0.5631(8) 0.5000 0.1568(5) 0.068(2) Uani 1 2 d S T P . .
C6 C 0.5373(4) 0.7333(4) 0.2774(3) 0.0502(13) Uani 1 1 d . . . . .
H6 H 0.4651 0.7178 0.2571 0.060 Uiso 1 1 calc R . . . .
C7 C 0.6855(10) 0.7315(10) 0.3606(7) 0.063(3) Uiso 0.5 1 d . . . . .
H7 H 0.7393 0.7070 0.3986 0.075 Uiso 0.5 1 calc R . . . .
C8 C 0.6652(11) 0.8274(11) 0.3485(8) 0.069(3) Uiso 0.5 1 d . . . . .
H8 H 0.6983 0.8817 0.3743 0.083 Uiso 0.5 1 calc R . . . .
C10 C 0.1610(6) 1.0000 0.2054(5) 0.071(3) Uani 1 2 d S T P B .
H10 H 0.1709 1.0000 0.2553 0.085 Uiso 1 2 calc RS T P . .
C11 C 0.1938(11) 0.9549(11) 0.1067(8) 0.082(5) Uani 0.5 1 d . U . . .
H11 H 0.2289 0.9280 0.0737 0.098 Uiso 0.5 1 calc R . . A .
C12 C 0.5724(6) 1.0000 0.2766(6) 0.057(2) Uani 1 2 d S T P . .
H12 H 0.6457 1.0000 0.2996 0.069 Uiso 1 2 calc RS T P . .
C13 C 0.5168(4) 0.9127(4) 0.2591(4) 0.0611(17) Uani 1 1 d . . . . .
C14 C 0.4081(5) 0.9127(4) 0.2265(4) 0.0639(17) Uani 1 1 d . . . . .
H14 H 0.3702 0.8538 0.2167 0.077 Uiso 1 1 calc R . . . .
C15 C 0.3565(5) 1.0000 0.2086(5) 0.0514(19) Uani 1 2 d S T P . .
C16 C 0.7040(10) 0.7058(10) 0.2951(7) 0.061(3) Uiso 0.5 1 d . . . . .
H16 H 0.7684 0.6721 0.2976 0.074 Uiso 0.5 1 calc R . . . .
C17 C 0.6863(10) 0.8030(10) 0.2817(7) 0.066(3) Uiso 0.5 1 d . . . . .
H17 H 0.7368 0.8487 0.2742 0.079 Uiso 0.5 1 calc R . . . .
Cd1 Cd 0.59495(4) 0.5000 0.30542(3) 0.0467(2) Uani 1 2 d S T P . .
N1 N 0.6095(4) 0.6666(4) 0.3040(3) 0.0674(17) Uani 1 1 d . . . . .
N2 N 0.5736(4) 0.8229(5) 0.2814(5) 0.091(2) Uani 1 1 d . . . . .
N3 N 0.2420(5) 1.0000 0.1746(4) 0.0521(16) Uani 1 2 d S TU P B .
N4 N 0.0675(4) 1.0000 0.1620(4) 0.0497(15) Uani 1 2 d S T P . .
N5 N 0.7760(6) 0.5000 0.4277(5) 0.072(2) Uani 1 2 d S T P . .
O1 O 0.6592(4) 0.5000 0.1902(4) 0.0635(16) Uani 1 2 d S T P . .
O2 O 0.4853(6) 0.5000 0.1871(4) 0.110(3) Uani 1 2 d S T P . .
O3 O 0.7897(5) 0.5000 0.3669(5) 0.080(2) Uani 1 2 d S T P . .
O4 O 0.6798(5) 0.5000 0.4357(4) 0.082(2) Uani 1 2 d S T P . .
O5 O 0.8509(7) 0.5000 0.4808(5) 0.135(4) Uani 1 2 d S T P . .
C9 C 0.0895(9) 0.9597(9) 0.1013(7) 0.060(3) Uiso 0.5 1 d . . . B 3
H9 H 0.0368 0.9386 0.0613 0.072 Uiso 0.5 1 calc R . . B 3


_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
C1 C1 1.410(14) 2_655 ?
C1 C2 1.443(11) . ?
C1 C4 1.405(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.359(11) . ?
C3 C3 1.430(16) 2_655 ?
C3 H3 0.9300 . ?
C4 C1 1.404(9) 6_565 ?
C4 C5 1.509(13) . ?
C5 O1 1.234(10) . ?
C5 O2 1.262(12) . ?
C6 H6 0.9300 . ?
C6 N1 1.302(7) . ?
C6 N2 1.299(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.338(19) . ?
C7 N1 1.540(14) . ?
C8 H8 0.9300 . ?
C8 N2 1.507(15) . ?
C10 H10 0.9300 . ?
C10 N3 1.305(11) . ?
C10 N4 1.273(10) . ?
C11 H11 0.9300 . ?
C11 N3 1.430(15) . ?
C11 C9 1.308(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(7) . ?
C12 C13 1.380(7) 6_575 ?
C13 C14 1.372(8) . ?
C13 N2 1.430(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.359(7) . ?
C15 C14 1.359(7) 6_575 ?
C15 N3 1.444(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.354(18) . ?
C16 N1 1.363(13) . ?
C17 H17 0.9300 . ?
C17 N2 1.457(13) . ?
Cd1 N1 2.274(6) 6_565 ?
Cd1 N1 2.274(6) . ?
Cd1 N4 2.299(6) 7_565 ?
Cd1 O1 2.525(7) . ?
Cd1 O2 2.347(8) . ?
Cd1 O3 2.470(7) . ?
Cd1 O4 2.457(7) . ?
N3 C11 1.430(15) 6_575 ?
N4 Cd1 2.299(6) 7_565 ?
N4 C9 1.371(14) . ?
N4 C9 1.371(14) 6_575 ?
N5 O3 1.215(11) . ?
N5 O4 1.270(11) . ?
N5 O5 1.209(10) . ?
C9 C11 1.748(17) 6_575 ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C1 C2 118.8(5) 2_655 . ?
C4 C1 C1 119.4(5) . 2_655 ?
C4 C1 C2 121.8(7) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(8) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C3 120.2(5) . 2_655 ?
C2 C3 H3 119.9 . . ?
C3 C3 H3 119.9 2_655 . ?
C1 C4 C1 121.2(10) 6_565 . ?
C1 C4 C5 119.3(5) . . ?
C1 C4 C5 119.3(5) 6_565 . ?
O1 C5 C4 119.8(8) . . ?
O1 C5 O2 123.6(9) . . ?
O2 C5 C4 116.5(8) . . ?
N1 C6 H6 122.5 . . ?
N2 C6 H6 122.5 . . ?
N2 C6 N1 115.0(5) . . ?
C8 C7 H7 124.0 . . ?
C8 C7 N1 112.1(11) . . ?
N1 C7 H7 124.0 . . ?
C7 C8 H8 129.7 . . ?
C7 C8 N2 100.6(11) . . ?
N2 C8 H8 129.7 . . ?
N3 C10 H10 122.5 . . ?
N4 C10 H10 122.5 . . ?
N4 C10 N3 115.1(9) . . ?
N3 C11 H11 127.7 . . ?
C9 C11 H11 127.7 . . ?
C9 C11 N3 104.6(12) . . ?
C13 C12 H12 120.7 6_575 . ?
C13 C12 H12 120.7 . . ?
C13 C12 C13 118.7(7) 6_575 . ?
C12 C13 N2 118.1(5) . . ?
C14 C13 C12 120.7(6) . . ?
C14 C13 N2 121.0(5) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(5) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C14 121.7(7) . 6_575 ?
C14 C15 N3 119.0(3) . . ?
C14 C15 N3 119.0(3) 6_575 . ?
C17 C16 H16 126.5 . . ?
C17 C16 N1 107.1(11) . . ?
N1 C16 H16 126.5 . . ?
C16 C17 H17 126.3 . . ?
C16 C17 N2 107.5(11) . . ?
N2 C17 H17 126.3 . . ?
N1 Cd1 N1 170.2(3) . 6_565 ?
N1 Cd1 N4 94.85(14) 6_565 7_565 ?
N1 Cd1 N4 94.85(14) . 7_565 ?
N1 Cd1 O1 86.83(16) 6_565 . ?
N1 Cd1 O1 86.83(16) . . ?
N1 Cd1 O2 91.11(13) . . ?
N1 Cd1 O2 91.11(13) 6_565 . ?
N1 Cd1 O3 86.02(11) 6_565 . ?
N1 Cd1 O3 86.02(11) . . ?
N1 Cd1 O4 89.73(14) 6_565 . ?
N1 Cd1 O4 89.73(14) . . ?
N4 Cd1 O1 137.6(2) 7_565 . ?
N4 Cd1 O2 84.1(2) 7_565 . ?
N4 Cd1 O3 137.4(3) 7_565 . ?
N4 Cd1 O4 85.9(2) 7_565 . ?
O2 Cd1 O1 53.5(2) . . ?
O2 Cd1 O3 138.5(3) . . ?
O2 Cd1 O4 170.0(2) . . ?
O3 Cd1 O1 85.0(2) . . ?
O4 Cd1 O1 136.5(2) . . ?
O4 Cd1 O3 51.5(3) . . ?
C6 N1 C7 97.9(7) . . ?
C6 N1 C16 103.9(7) . . ?
C6 N1 Cd1 130.3(4) . . ?
C7 N1 Cd1 127.0(6) . . ?
C16 N1 C7 56.0(7) . . ?
C16 N1 Cd1 117.9(7) . . ?
C6 N2 C8 106.2(7) . . ?
C6 N2 C13 129.6(5) . . ?
C6 N2 C17 99.3(7) . . ?
C13 N2 C8 116.6(8) . . ?
C13 N2 C17 125.8(7) . . ?
C17 N2 C8 56.5(8) . . ?
C10 N3 C11 101.3(8) . . ?
C10 N3 C11 101.3(8) . 6_575 ?
C10 N3 C15 128.3(8) . . ?
C11 N3 C11 50.8(13) . 6_575 ?
C11 N3 C15 124.7(8) 6_575 . ?
C11 N3 C15 124.7(8) . . ?
C10 N4 Cd1 125.7(6) . 7_565 ?
C10 N4 C9 101.4(7) . 6_575 ?
C10 N4 C9 101.4(7) . . ?
C9 N4 Cd1 127.6(6) 6_575 7_565 ?
C9 N4 Cd1 127.6(6) . 7_565 ?
C9 N4 C9 47.1(10) . 6_575 ?
O3 N5 O4 118.8(7) . . ?
O5 N5 O3 122.2(10) . . ?
O5 N5 O4 119.0(10) . . ?
C5 O1 Cd1 87.6(5) . . ?
C5 O2 Cd1 95.2(6) . . ?
N5 O3 Cd1 95.3(5) . . ?
N5 O4 Cd1 94.4(6) . . ?
C11 C9 C11 44.5(13) . 6_575 ?
C11 C9 N4 111.5(11) . . ?
C11 C9 H9 124.3 . . ?
C11 C9 H9 129.7 6_575 . ?
N4 C9 C11 89.6(9) . 6_575 ?
N4 C9 H9 124.3 . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2202291'
loop_
_audit_author_name
_audit_author_address
'Da-Shuai Zhang'
;College of Chemistry and Chemical Engineering, Dezhou University
China
;
_audit_update_record             
;
2022-08-19 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_audit_creation_date             2022-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H46 Cd3 N12 O14'
_chemical_formula_sum            'C64 H46 Cd3 N12 O14'
_chemical_formula_weight         1544.33
_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                   12.933(2)
_cell_length_b                   13.250(2)
_cell_length_c                   13.770(2)
_cell_angle_alpha                78.372(3)
_cell_angle_beta                 63.205(3)
_cell_angle_gamma                73.101(3)
_cell_volume                     2008.5(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6051
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.846
_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    1.277
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_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  0.0287
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13632
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.304
_diffrn_reflns_theta_min         1.612
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_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                6873
_reflns_number_total             8846
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.955
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         8846
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.047
_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)+(0.0829P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1470
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Rotating group:
 O5(H5a,H5b)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23),
  C26(H26), C27(H27), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.31680(2) 0.72846(2) 0.37424(2) 0.02918(11) Uani 1 1 d . . . . .
C1 C -0.0602(3) 0.2621(3) 0.6175(4) 0.0384(10) Uani 1 1 d . . . . .
H1 H -0.0923 0.3243 0.6526 0.046 Uiso 1 1 calc R . . . .
N1 N -0.1159(3) 0.2224(3) 0.5798(3) 0.0342(8) Uani 1 1 d . . . . .
O1 O 0.4790(4) 0.6401(3) 0.2174(3) 0.0777(13) Uani 1 1 d . . . . .
O2 O 0.3106(4) 0.5906(3) 0.2749(3) 0.0732(12) Uani 1 1 d . . . . .
N2 N 0.0489(3) 0.2013(3) 0.5988(3) 0.0343(8) Uani 1 1 d . . . . .
Cd2 Cd 0.5000 0.0000 1.0000 0.05273(16) Uani 1 2 d S T P . .
C2 C -0.0394(4) 0.1328(3) 0.5354(4) 0.0448(11) Uani 1 1 d . . . . .
H2 H -0.0542 0.0884 0.5010 0.054 Uiso 1 1 calc R . . . .
O3 O 0.4446(3) 0.7916(2) 0.4008(3) 0.0499(9) Uani 1 1 d . . . . .
N3 N 0.4092(4) 0.0151(3) 0.8885(3) 0.0470(10) Uani 1 1 d . . . . .
C3 C 0.0631(4) 0.1170(3) 0.5486(4) 0.0459(12) Uani 1 1 d . . . . .
H3 H 0.1287 0.0603 0.5275 0.055 Uiso 1 1 calc R . . . .
C4 C 0.1326(3) 0.2221(3) 0.6300(4) 0.0347(9) Uani 1 1 d . . . . .
N4 N 0.3100(3) 0.0872(3) 0.7873(3) 0.0389(8) Uani 1 1 d . . . . .
O4 O 0.2696(3) 0.8815(3) 0.5049(3) 0.0632(11) Uani 1 1 d . . . . .
C5 C 0.1590(4) 0.3201(3) 0.6017(4) 0.0376(10) Uani 1 1 d . . . . .
H5 H 0.1254 0.3719 0.5610 0.045 Uiso 1 1 calc R . . . .
N5 N 0.2711(4) 0.4390(3) 0.6031(4) 0.0484(10) Uani 1 1 d . . . . .
O5 O 0.4722(4) 0.1861(3) 0.9851(3) 0.0656(10) Uani 1 1 d . . . . .
H5A H 0.4004 0.2153 1.0304 0.098 Uiso 1 1 d GR . . . .
H5B H 0.4737 0.2129 0.9210 0.098 Uiso 1 1 d GR . . . .
O6 O 0.6877(4) -0.0191(3) 0.8579(4) 0.0744(12) Uani 1 1 d . . . . .
N6 N 0.3067(3) 0.5914(3) 0.5085(3) 0.0443(9) Uani 1 1 d . . . . .
C6 C 0.2367(4) 0.3398(3) 0.6349(4) 0.0385(10) Uani 1 1 d . . . . .
O7 O 0.6584(4) 0.1433(3) 0.7775(3) 0.0695(11) Uani 1 1 d . . . . .
C7 C 0.2863(4) 0.2642(3) 0.6972(4) 0.0391(10) Uani 1 1 d . . . . .
H7 H 0.3367 0.2794 0.7208 0.047 Uiso 1 1 calc R . . . .
C8 C 0.2590(3) 0.1649(3) 0.7235(4) 0.0365(9) Uani 1 1 d . . . . .
C9 C 0.1812(4) 0.1434(3) 0.6909(4) 0.0394(10) Uani 1 1 d . . . . .
H9 H 0.1620 0.0777 0.7095 0.047 Uiso 1 1 calc R . . . .
C10 C 0.2701(4) 0.5066(3) 0.5174(4) 0.0425(11) Uani 1 1 d . . . . .
H10 H 0.2453 0.4944 0.4679 0.051 Uiso 1 1 calc R . . . .
C11 C 0.2907(8) 0.4909(7) 0.6688(8) 0.121(3) Uiso 1 1 d . U . . .
H11 H 0.2860 0.4698 0.7390 0.145 Uiso 1 1 calc R . . . .
C12 C 0.3197(8) 0.5843(7) 0.6025(8) 0.119(3) Uiso 1 1 d . U . . .
H12 H 0.3444 0.6341 0.6209 0.142 Uiso 1 1 calc R . . . .
C13 C 0.3016(5) -0.0167(4) 0.8153(5) 0.0557(14) Uani 1 1 d . . . . .
H13 H 0.2613 -0.0508 0.7953 0.067 Uiso 1 1 calc R . . . .
C14 C 0.3783(4) 0.0996(4) 0.8336(4) 0.0467(12) Uani 1 1 d . . . . .
H14 H 0.4003 0.1625 0.8264 0.056 Uiso 1 1 calc R . . . .
C15 C 0.3622(5) -0.0597(4) 0.8766(5) 0.0564(14) Uani 1 1 d . . . . .
H15 H 0.3710 -0.1294 0.9064 0.068 Uiso 1 1 calc R . . . .
C16 C 0.7175(5) 0.0527(5) 0.7842(5) 0.0598(14) Uani 1 1 d . . . . .
H16 H 0.7929 0.0359 0.7277 0.072 Uiso 1 1 calc R . . . .
C17 C 0.4123(5) 0.5939(4) 0.2061(4) 0.0529(13) Uani 1 1 d . . . . .
C18 C 0.4585(4) 0.5450(3) 0.0990(4) 0.0411(10) Uani 1 1 d . . . . .
C19 C 0.3997(4) 0.5861(3) 0.0293(4) 0.0388(10) Uani 1 1 d . . . . .
C20 C 0.2971(4) 0.6749(4) 0.0559(5) 0.0550(13) Uani 1 1 d . . . . .
H20 H 0.2677 0.7053 0.1213 0.066 Uiso 1 1 calc R . . . .
C21 C 0.2437(5) 0.7140(4) -0.0127(5) 0.0596(14) Uani 1 1 d . . . . .
H21 H 0.1784 0.7712 0.0058 0.072 Uiso 1 1 calc R . . . .
C22 C 0.2844(5) 0.6703(5) -0.1099(5) 0.0684(17) Uani 1 1 d . . . . .
H22 H 0.2457 0.6989 -0.1556 0.082 Uiso 1 1 calc R . . . .
C23 C 0.3804(5) 0.5859(4) -0.1411(5) 0.0548(13) Uani 1 1 d . . . . .
H23 H 0.4064 0.5576 -0.2069 0.066 Uiso 1 1 calc R . . . .
C24 C 0.4414(4) 0.5411(3) -0.0694(4) 0.0389(10) Uani 1 1 d . . . . .
C25 C 0.3805(4) 0.8644(3) 0.4615(4) 0.0372(10) Uani 1 1 d . . . . .
C26 C 0.5788(5) 0.7490(4) 0.6598(5) 0.0591(14) Uani 1 1 d . . . . .
H26 H 0.5840 0.6798 0.6913 0.071 Uiso 1 1 calc R . . . .
C27 C 0.5174(4) 0.7874(4) 0.5946(4) 0.0489(12) Uani 1 1 d . . . . .
H27 H 0.4820 0.7426 0.5818 0.059 Uiso 1 1 calc R . . . .
C28 C 0.5070(4) 0.8933(3) 0.5467(4) 0.0363(9) Uani 1 1 d . . . . .
C29 C 0.4424(3) 0.9346(3) 0.4824(4) 0.0344(9) Uani 1 1 d . . . . .
C30 C 0.4354(3) 1.0390(3) 0.4352(4) 0.0355(9) Uani 1 1 d . . . . .
C31 C 0.3740(4) 1.0799(4) 0.3668(4) 0.0463(11) Uani 1 1 d . . . . .
H31 H 0.3386 1.0365 0.3522 0.056 Uiso 1 1 calc R . . . .
C32 C 0.3667(5) 1.1822(5) 0.3227(5) 0.0598(14) Uani 1 1 d . . . . .
H32 H 0.3245 1.2075 0.2797 0.072 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 N1 2.297(3) 2_566 ?
Cd1 O1 2.437(4) . ?
Cd1 O2 2.530(4) . ?
Cd1 O3 2.244(3) . ?
Cd1 N6 2.302(4) . ?
Cd1 O7 2.374(4) 2_666 ?
C1 N1 1.317(5) . ?
C1 N2 1.343(5) . ?
N1 Cd1 2.297(3) 2_566 ?
N1 C2 1.352(5) . ?
O1 C17 1.268(7) . ?
O2 C17 1.234(7) . ?
N2 C3 1.355(5) . ?
N2 C4 1.440(5) . ?
Cd2 N3 2.268(4) 2_657 ?
Cd2 N3 2.268(4) . ?
Cd2 O5 2.366(3) . ?
Cd2 O5 2.366(3) 2_657 ?
Cd2 O6 2.313(4) 2_657 ?
Cd2 O6 2.313(4) . ?
C2 C3 1.369(6) . ?
O3 C25 1.246(5) . ?
N3 C14 1.287(6) . ?
N3 C15 1.372(6) . ?
C4 C5 1.374(6) . ?
C4 C9 1.389(6) . ?
N4 C8 1.424(5) . ?
N4 C13 1.376(6) . ?
N4 C14 1.359(5) . ?
O4 C25 1.248(5) . ?
C5 C6 1.378(5) . ?
N5 C6 1.433(5) . ?
N5 C10 1.333(6) . ?
N5 C11 1.384(10) . ?
O6 C16 1.247(6) . ?
N6 C10 1.306(5) . ?
N6 C12 1.360(10) . ?
C6 C7 1.387(6) . ?
O7 Cd1 2.374(4) 2_666 ?
O7 C16 1.233(6) . ?
C7 C8 1.396(6) . ?
C8 C9 1.386(5) . ?
C11 C12 1.418(12) . ?
C13 C15 1.339(6) . ?
C17 C18 1.523(6) . ?
C18 C19 1.415(6) . ?
C18 C24 1.413(6) 2_665 ?
C19 C20 1.451(6) . ?
C19 C24 1.405(6) . ?
C20 C21 1.350(7) . ?
C21 C22 1.380(8) . ?
C22 C23 1.372(7) . ?
C23 C24 1.463(6) . ?
C24 C18 1.413(6) 2_665 ?
C25 C29 1.529(5) . ?
C26 C27 1.386(7) . ?
C26 C32 1.415(7) 2_676 ?
C27 C28 1.421(6) . ?
C28 C29 1.409(6) . ?
C28 C30 1.438(5) 2_676 ?
C29 C30 1.400(6) . ?
C30 C28 1.438(5) 2_676 ?
C30 C31 1.424(6) . ?
C31 C32 1.364(7) . ?
C32 C26 1.415(7) 2_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 O1 130.05(13) 2_566 . ?
N1 Cd1 O2 83.24(12) 2_566 . ?
N1 Cd1 N6 95.63(13) 2_566 . ?
N1 Cd1 O7 87.80(13) 2_566 2_666 ?
O1 Cd1 O2 52.68(14) . . ?
O3 Cd1 N1 134.91(11) . 2_566 ?
O3 Cd1 O1 90.71(13) . . ?
O3 Cd1 O2 141.66(12) . . ?
O3 Cd1 N6 94.76(13) . . ?
O3 Cd1 O7 86.22(14) . 2_666 ?
N6 Cd1 O1 100.00(15) . . ?
N6 Cd1 O2 82.67(14) . . ?
N6 Cd1 O7 174.01(14) . 2_666 ?
O7 Cd1 O1 74.07(15) 2_666 . ?
O7 Cd1 O2 92.89(14) 2_666 . ?
N1 C1 N2 111.2(3) . . ?
C1 N1 Cd1 124.9(3) . 2_566 ?
C1 N1 C2 105.8(3) . . ?
C2 N1 Cd1 127.3(3) . 2_566 ?
C17 O1 Cd1 93.0(3) . . ?
C17 O2 Cd1 89.5(3) . . ?
C1 N2 C3 107.4(3) . . ?
C1 N2 C4 125.3(3) . . ?
C3 N2 C4 127.3(3) . . ?
N3 Cd2 N3 180.0(2) 2_657 . ?
N3 Cd2 O5 90.50(13) 2_657 2_657 ?
N3 Cd2 O5 89.50(13) . 2_657 ?
N3 Cd2 O5 89.50(13) 2_657 . ?
N3 Cd2 O5 90.50(13) . . ?
N3 Cd2 O6 93.45(15) . . ?
N3 Cd2 O6 93.45(15) 2_657 2_657 ?
N3 Cd2 O6 86.55(15) . 2_657 ?
N3 Cd2 O6 86.55(15) 2_657 . ?
O5 Cd2 O5 180.0 2_657 . ?
O6 Cd2 O5 92.08(15) 2_657 2_657 ?
O6 Cd2 O5 87.92(15) . 2_657 ?
O6 Cd2 O5 87.92(15) 2_657 . ?
O6 Cd2 O5 92.08(15) . . ?
O6 Cd2 O6 180.0 . 2_657 ?
N1 C2 C3 109.8(4) . . ?
C25 O3 Cd1 104.6(2) . . ?
C14 N3 Cd2 126.8(3) . . ?
C14 N3 C15 105.6(4) . . ?
C15 N3 Cd2 127.2(3) . . ?
N2 C3 C2 105.7(4) . . ?
C5 C4 N2 119.1(3) . . ?
C5 C4 C9 122.1(4) . . ?
C9 C4 N2 118.7(4) . . ?
C13 N4 C8 127.8(4) . . ?
C14 N4 C8 127.4(4) . . ?
C14 N4 C13 104.8(4) . . ?
C4 C5 C6 118.4(4) . . ?
C10 N5 C6 127.9(4) . . ?
C10 N5 C11 106.8(5) . . ?
C11 N5 C6 124.3(5) . . ?
C16 O6 Cd2 122.5(4) . . ?
C10 N6 Cd1 125.7(3) . . ?
C10 N6 C12 103.7(5) . . ?
C12 N6 Cd1 130.0(5) . . ?
C5 C6 N5 120.3(4) . . ?
C5 C6 C7 121.8(4) . . ?
C7 C6 N5 117.9(3) . . ?
C16 O7 Cd1 130.2(4) . 2_666 ?
C6 C7 C8 118.6(4) . . ?
C7 C8 N4 118.7(3) . . ?
C9 C8 N4 120.7(4) . . ?
C9 C8 C7 120.7(4) . . ?
C8 C9 C4 118.5(4) . . ?
N6 C10 N5 114.5(4) . . ?
N5 C11 C12 102.8(8) . . ?
N6 C12 C11 111.1(9) . . ?
C15 C13 N4 107.2(4) . . ?
N3 C14 N4 112.9(4) . . ?
C13 C15 N3 109.6(4) . . ?
O7 C16 O6 127.4(6) . . ?
O1 C17 C18 117.9(5) . . ?
O2 C17 O1 123.6(5) . . ?
O2 C17 C18 118.4(5) . . ?
C19 C18 C17 119.4(4) . . ?
C24 C18 C17 120.5(4) 2_665 . ?
C24 C18 C19 120.1(4) 2_665 . ?
C18 C19 C20 122.0(4) . . ?
C24 C19 C18 119.7(4) . . ?
C24 C19 C20 118.3(4) . . ?
C21 C20 C19 121.0(5) . . ?
C20 C21 C22 121.1(5) . . ?
C23 C22 C21 121.7(5) . . ?
C22 C23 C24 119.2(5) . . ?
C18 C24 C23 121.1(4) 2_665 . ?
C19 C24 C18 120.1(4) . 2_665 ?
C19 C24 C23 118.8(4) . . ?
O3 C25 O4 122.7(4) . . ?
O3 C25 C29 117.6(3) . . ?
O4 C25 C29 119.7(4) . . ?
C27 C26 C32 118.4(5) . 2_676 ?
C26 C27 C28 121.7(4) . . ?
C27 C28 C30 118.6(4) . 2_676 ?
C29 C28 C27 122.7(4) . . ?
C29 C28 C30 118.7(4) . 2_676 ?
C28 C29 C25 119.9(4) . . ?
C30 C29 C25 118.9(4) . . ?
C30 C29 C28 121.2(3) . . ?
C29 C30 C28 120.1(4) . 2_676 ?
C29 C30 C31 121.4(4) . . ?
C31 C30 C28 118.5(4) . 2_676 ?
C32 C31 C30 120.6(4) . . ?
C31 C32 C26 122.1(5) . 2_676 ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.024 0.000 664 155 ' '

_platon_squeeze_void_probe_radius 1.20
_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_3
_database_code_depnum_ccdc_archive 'CCDC 2202292'
loop_
_audit_author_name
_audit_author_address
'Da-Shuai Zhang'
;College of Chemistry and Chemical Engineering, Dezhou University
China
;
_audit_update_record             
;
2022-08-19 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_audit_creation_date             2022-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.25(C316 H220 Cd16 N24 O84), 2(C2 H5 O), 2(H2 O)'
_chemical_formula_sum            'C83 H69 Cd4 N6 O25'
_chemical_formula_weight         2000.04
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.729(2)
_cell_length_b                   21.126(3)
_cell_length_c                   21.855(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8185.6(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.782
_cell_measurement_theta_min      2.189
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4004
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58228
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.162
_diffrn_reflns_theta_min         1.765
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6886
_reflns_number_total             10026
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         10026
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.028
_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)+(0.0645P)²+31.0128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C35-C36 = N2-C37
 2.3 with sigma of 0.02
3. Rigid bond restraints
 C33, C34, C35, N1, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C42, C43, C44, N3, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.2
Uanis(N3) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.2
5. Others
 Fixed Sof: C33(0.5) H33(0.5) C34(0.5) H34(0.5) C35(0.5) H35(0.5) C40(0.5)
 C41(0.5) H41(0.5) C36(0.5) C37(0.5) H37(0.5) C38(0.5) C39(0.5) H39(0.5)
 C45(0.5) H45(0.5) C46(0.5) H46(0.5) C47(0.5) H47(0.5) N1(0.5) N2(0.5) N3(0.5)
 C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5) H44(0.5) N4(0.5) N5(0.5) N6(0.5)
 H6a(0.5) O11(0.5) H11a(0.5) H11b(0.5)
6.a Riding coordinates:
 O12(H12a,H12b)
6.b Rotating group:
 O9(H9a,H9b), O10(H10a,H10b), O11(H11a,H11b)
6.c :
 C40(C41,C36,C37,C38,C39), N3(C42,C43,C44,N4)
6.d Ternary CH refined with riding coordinates:
 C41(H41)
6.e Me refined with riding coordinates:
 C49(H49a,H49b,H49c)
6.f Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C20(H20), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C30(H30),
  C33(H33), C34(H34), C35(H35), C37(H37), C39(H39), C45(H45), C46(H46),
 C47(H47), C42(H42), C43(H43), C44(H44), N6(H6a), C48(H48)
6.g Idealised tetrahedral OH refined as rotating group:
 O13(H13a)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
C1 C 0.7229(3) 0.3412(2) 0.21996(19) 0.0283(9) Uani 1 1 d . . . . .
C2 C 0.7515(3) 0.4082(2) 0.2139(2) 0.0283(9) Uani 1 1 d . . . . .
C3 C 0.7835(3) 0.4383(2) 0.2644(2) 0.0291(9) Uani 1 1 d . . . . .
C4 C 0.7934(3) 0.4077(2) 0.3215(2) 0.0345(10) Uani 1 1 d . . . . .
H4 H 0.7794 0.3655 0.3258 0.041 Uiso 1 1 calc R . . . .
C5 C 0.8231(3) 0.4391(2) 0.3701(2) 0.0431(12) Uani 1 1 d . . . . .
H5 H 0.8294 0.4183 0.4072 0.052 Uiso 1 1 calc R . . . .
C6 C 0.8444(3) 0.5035(2) 0.3647(2) 0.0445(13) Uani 1 1 d . . . . .
H6 H 0.8640 0.5246 0.3985 0.053 Uiso 1 1 calc R . . . .
C7 C 0.8368(3) 0.5344(2) 0.3115(2) 0.0393(11) Uani 1 1 d . . . . .
H7 H 0.8514 0.5766 0.3088 0.047 Uiso 1 1 calc R . . . .
C8 C 0.8067(3) 0.5036(2) 0.2588(2) 0.0307(10) Uani 1 1 d . . . . .
C9 C 0.7962(3) 0.5350(2) 0.2030(2) 0.0314(10) Uani 1 1 d . . . . .
C10 C 0.7630(3) 0.5050(2) 0.1530(2) 0.0322(10) Uani 1 1 d . . . . .
C11 C 0.7492(3) 0.5364(2) 0.0958(2) 0.0430(12) Uani 1 1 d . . . . .
H11 H 0.7631 0.5786 0.0913 0.052 Uiso 1 1 calc R . . . .
C12 C 0.7166(4) 0.5061(3) 0.0484(3) 0.0521(15) Uani 1 1 d . . . . .
H12 H 0.7066 0.5281 0.0125 0.063 Uiso 1 1 calc R . . . .
C13 C 0.6973(4) 0.4411(3) 0.0525(2) 0.0531(15) Uani 1 1 d . . . . .
H13 H 0.6766 0.4203 0.0190 0.064 Uiso 1 1 calc R . . . .
C14 C 0.7092(3) 0.4093(3) 0.1057(2) 0.0439(12) Uani 1 1 d . . . . .
H14 H 0.6963 0.3667 0.1081 0.053 Uiso 1 1 calc R . . . .
C15 C 0.7411(3) 0.4397(2) 0.1578(2) 0.0313(10) Uani 1 1 d . . . . .
C16 C 0.8213(3) 0.6030(2) 0.1979(2) 0.0352(11) Uani 1 1 d . . . . .
C17 C 0.5712(3) 0.2264(2) 0.32771(19) 0.0305(9) Uani 1 1 d . . . . .
C18 C 0.5620(3) 0.2349(2) 0.39582(19) 0.0282(9) Uani 1 1 d . . . . .
C19 C 0.5357(3) 0.1856(2) 0.43266(19) 0.0316(10) Uani 1 1 d . . . . .
C20 C 0.5064(3) 0.1280(2) 0.4080(2) 0.0400(11) Uani 1 1 d . . . . .
H20 H 0.5048 0.1225 0.3658 0.048 Uiso 1 1 calc R . . . .
C21 C 0.4809(4) 0.0814(3) 0.4447(3) 0.0511(14) Uani 1 1 d . . . . .
H21 H 0.4607 0.0449 0.4275 0.061 Uiso 1 1 calc R . . . .
C22 C 0.4846(4) 0.0875(3) 0.5090(3) 0.0563(16) Uani 1 1 d . . . . .
H22 H 0.4669 0.0549 0.5337 0.068 Uiso 1 1 calc R . . . .
C23 C 0.5136(4) 0.1400(3) 0.5350(2) 0.0519(15) Uani 1 1 d . . . . .
H23 H 0.5169 0.1426 0.5774 0.062 Uiso 1 1 calc R . . . .
C24 C 0.5393(3) 0.1919(2) 0.4981(2) 0.0381(11) Uani 1 1 d . . . . .
C25 C 0.5689(3) 0.2480(2) 0.5235(2) 0.0397(11) Uani 1 1 d . . . . .
C26 C 0.5899(3) 0.2991(2) 0.4862(2) 0.0331(10) Uani 1 1 d . . . . .
C27 C 0.6156(3) 0.3582(2) 0.5107(2) 0.0421(12) Uani 1 1 d . . . . .
H27 H 0.6182 0.3637 0.5529 0.051 Uiso 1 1 calc R . . . .
C28 C 0.6362(3) 0.4060(2) 0.4729(3) 0.0421(12) Uani 1 1 d . . . . .
H28 H 0.6521 0.4443 0.4895 0.051 Uiso 1 1 calc R . . . .
C29 C 0.6339(3) 0.3986(2) 0.4091(3) 0.0416(12) Uani 1 1 d . . . . .
H29 H 0.6491 0.4317 0.3839 0.050 Uiso 1 1 calc R . . . .
C30 C 0.6100(3) 0.3439(2) 0.3838(2) 0.0367(11) Uani 1 1 d . . . . .
H30 H 0.6086 0.3399 0.3414 0.044 Uiso 1 1 calc R . . . .
C31 C 0.5867(3) 0.2922(2) 0.4212(2) 0.0288(9) Uani 1 1 d . . . . .
C32 C 0.5871(4) 0.2523(3) 0.5916(2) 0.0488(14) Uani 1 1 d . . . . .
Cd1 Cd 0.63675(2) 0.22683(2) 0.20866(2) 0.02993(11) Uani 1 1 d . . . . .
Cd2 Cd 0.39664(2) 0.27540(2) 0.29121(2) 0.04222(12) Uani 1 1 d . . . . .
O1 O 0.65252(19) 0.33346(15) 0.22310(16) 0.0349(7) Uani 1 1 d . . . . .
O2 O 0.76738(19) 0.29542(15) 0.21984(16) 0.0376(8) Uani 1 1 d . . . . .
O3 O 0.7724(2) 0.64590(16) 0.1990(2) 0.0517(10) Uani 1 1 d . . . . .
O4 O 0.8901(2) 0.61508(17) 0.1949(2) 0.0497(10) Uani 1 1 d . . . . .
O5 O 0.6351(2) 0.20878(19) 0.31021(16) 0.0451(9) Uani 1 1 d . . . . .
O6 O 0.5194(2) 0.2380(2) 0.29113(15) 0.0453(9) Uani 1 1 d . . . . .
O7 O 0.6555(3) 0.2540(2) 0.60550(18) 0.0605(11) Uani 1 1 d . . . . .
O8 O 0.5363(3) 0.2551(2) 0.63013(17) 0.0637(12) Uani 1 1 d . . . . .
O9 O 0.3530(3) 0.2036(3) 0.3621(3) 0.0906(18) Uani 1 1 d . . . . .
H9A H 0.3110 0.1815 0.3491 0.136 Uiso 1 1 d GR . . . .
H9B H 0.3345 0.2227 0.3970 0.136 Uiso 1 1 d GR . . . .
O10 O 0.4378(3) 0.3243(2) 0.2033(2) 0.0691(13) Uani 1 1 d . . . . .
H10A H 0.4738 0.3501 0.2119 0.104 Uiso 1 1 d GR . . . .
H10B H 0.4585 0.2971 0.1795 0.104 Uiso 1 1 d GR . . . .
C33 C 0.4228(6) 0.3632(5) 0.4105(5) 0.036(2) Uani 0.5 1 d . U P A -1
H33 H 0.4138 0.3285 0.4356 0.043 Uiso 0.5 1 calc R . P A -1
C34 C 0.4369(6) 0.4217(5) 0.3314(5) 0.041(2) Uani 0.5 1 d . U P A -1
H34 H 0.4401 0.4353 0.2910 0.050 Uiso 0.5 1 calc R . P A -1
C35 C 0.4478(6) 0.4587(5) 0.3814(5) 0.041(2) Uani 0.5 1 d D U P A -1
H35 H 0.4588 0.5018 0.3813 0.049 Uiso 0.5 1 calc R . P A -1
C40 C 0.5096(4) 0.5041(3) 0.5693(3) 0.034(2) Uani 0.5 1 d . . P A -1
C41 C 0.4954(5) 0.4909(3) 0.5078(3) 0.036(3) Uani 0.5 1 d G . P . .
H41 H 0.5420 0.4664 0.5031 0.043 Uiso 0.5 1 calc R . P A .
C36 C 0.4497(4) 0.4397(3) 0.4919(3) 0.0318(19) Uani 0.5 1 d DG . P A -1
C37 C 0.4182(4) 0.4018(3) 0.5374(2) 0.038(2) Uani 0.5 1 d DG . P A -1
H37 H 0.3878 0.3677 0.5267 0.046 Uiso 0.5 1 calc R . P A -1
C38 C 0.4324(4) 0.4150(3) 0.5988(2) 0.0284(18) Uani 0.5 1 d G . P A -1
C39 C 0.4781(4) 0.4661(3) 0.6147(2) 0.038(2) Uani 0.5 1 d G . P A -1
H39 H 0.4875 0.4749 0.6557 0.045 Uiso 0.5 1 calc R . P A -1
C45 C 0.3204(6) 0.3614(6) 0.6425(5) 0.051(3) Uani 0.5 1 d . . P A -1
H45 H 0.2832 0.3768 0.6164 0.061 Uiso 0.5 1 calc R . P A -1
C46 C 0.3114(6) 0.3190(6) 0.6864(6) 0.048(3) Uani 0.5 1 d . . P A -1
H46 H 0.2655 0.3005 0.6965 0.058 Uiso 0.5 1 calc R . P A -1
C47 C 0.4303(5) 0.3441(5) 0.6866(4) 0.033(2) Uani 0.5 1 d . . P A -1
H47 H 0.4814 0.3464 0.6958 0.040 Uiso 0.5 1 calc R . P A -1
N1 N 0.4202(8) 0.3609(6) 0.3498(5) 0.032(2) Uani 0.5 1 d . U P A -1
N2 N 0.4397(7) 0.4213(5) 0.4317(4) 0.036(2) Uani 0.5 1 d D U P A -1
N3 N 0.5519(6) 0.5608(4) 0.5846(4) 0.032(2) Uani 0.5 1 d . U P A -1
C42 C 0.5939(6) 0.5966(4) 0.5473(4) 0.061(3) Uani 0.5 1 d G U P A -1
H42 H 0.6049 0.5878 0.5065 0.073 Uiso 0.5 1 calc R . P A -1
C43 C 0.6172(7) 0.6472(5) 0.5788(4) 0.059(3) Uani 0.5 1 d G U P A -1
H43 H 0.6472 0.6798 0.5638 0.071 Uiso 0.5 1 calc R . P A -1
C44 C 0.5494(5) 0.5893(4) 0.6392(4) 0.039(2) Uani 0.5 1 d G U P A -1
H44 H 0.5240 0.5745 0.6737 0.046 Uiso 0.5 1 calc R . P A -1
N4 N 0.5897(7) 0.6427(5) 0.6357(4) 0.043(4) Uani 0.5 1 d G U P A -1
N5 N 0.3975(5) 0.3789(4) 0.6428(4) 0.0341(17) Uani 0.5 1 d . . P A -1
N6 N 0.3812(7) 0.3052(7) 0.7163(5) 0.037(3) Uani 0.5 1 d . . P A -1
H6A H 0.3900 0.2790 0.7456 0.044 Uiso 0.5 1 calc R . P A -1
C48 C 0.5470(6) 0.4720(7) 0.1885(5) 0.123(4) Uani 1 1 d . . . . .
H48 H 0.5383 0.4745 0.1466 0.148 Uiso 1 1 calc R . . . .
C49 C 0.5747(13) 0.5321(9) 0.2285(9) 0.272(14) Uani 1 1 d . . . . .
H49A H 0.5800 0.5683 0.2023 0.408 Uiso 1 1 calc R . . . .
H49B H 0.5382 0.5410 0.2597 0.408 Uiso 1 1 calc R . . . .
H49C H 0.6225 0.5226 0.2471 0.408 Uiso 1 1 calc R . . . .
O13 O 0.5377(4) 0.4189(4) 0.2198(5) 0.141(3) Uani 1 1 d . . . . .
H13A H 0.5780 0.3999 0.2218 0.212 Uiso 1 1 calc GR . . . .
O12 O 0.7826(6) 0.2562(6) 0.5331(6) 0.224(6) Uani 1 1 d . . . . .
H12A H 0.8014 0.2213 0.5210 0.336 Uiso 1 1 d R . . . .
H12B H 0.7606 0.2712 0.5017 0.336 Uiso 1 1 d R . . . .
O11 O 0.3643(11) 0.3137(9) 0.7388(13) 0.155(11) Uani 0.5 1 d . . P B 2
H11A H 0.3130 0.3202 0.6908 0.232 Uiso 0.5 1 d GR . P B 2
H11B H 0.4105 0.3484 0.7021 0.232 Uiso 0.5 1 d GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.510(6) . ?
C1 O1 1.260(6) . ?
C1 O2 1.248(5) . ?
C2 C3 1.394(6) . ?
C2 C15 1.407(6) . ?
C3 C4 1.415(6) . ?
C3 C8 1.445(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.359(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.416(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.341(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.425(7) . ?
C8 C9 1.400(6) . ?
C9 C10 1.394(6) . ?
C9 C16 1.508(6) . ?
C10 C11 1.437(7) . ?
C10 C15 1.437(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.348(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.418(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.357(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.425(6) . ?
C16 Cd1 2.731(5) 8_765 ?
C16 O3 1.255(6) . ?
C16 O4 1.248(6) . ?
C17 C18 1.508(6) . ?
C17 O5 1.251(6) . ?
C17 O6 1.243(6) . ?
C18 C19 1.395(6) . ?
C18 C31 1.403(6) . ?
C19 C20 1.430(6) . ?
C19 C24 1.438(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.348(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.413(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.347(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.435(7) . ?
C24 C25 1.409(7) . ?
C25 C26 1.404(7) . ?
C25 C32 1.525(7) . ?
C26 C27 1.433(7) . ?
C26 C31 1.428(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.356(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.404(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.349(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.426(6) . ?
C32 Cd1 2.741(6) 7_566 ?
C32 O7 1.251(8) . ?
C32 O8 1.233(7) . ?
Cd1 C16 2.731(5) 8_755 ?
Cd1 C32 2.741(6) 7_565 ?
Cd1 O1 2.292(3) . ?
Cd1 O3 2.358(4) 8_755 ?
Cd1 O4 2.427(4) 8_755 ?
Cd1 O5 2.252(3) . ?
Cd1 O7 2.315(4) 7_565 ?
Cd1 O8 2.502(5) 7_565 ?
Cd2 O2 2.343(3) 6_556 ?
Cd2 O6 2.315(4) . ?
Cd2 O9 2.301(5) . ?
Cd2 O10 2.301(4) . ?
Cd2 N1 2.253(12) . ?
Cd2 O11 2.28(2) 7_565 ?
O2 Cd2 2.343(3) 6_656 ?
O3 Cd1 2.358(4) 8_765 ?
O4 Cd1 2.427(4) 8_765 ?
O7 Cd1 2.315(4) 7_566 ?
O8 Cd1 2.502(5) 7_566 ?
O9 H9A 0.9249 . ?
O9 H9B 0.9241 . ?
O10 H10A 0.8596 . ?
O10 H10B 0.8582 . ?
C33 H33 0.9300 . ?
C33 N1 1.329(14) . ?
C33 N2 1.345(15) . ?
C34 H34 0.9300 . ?
C34 C35 1.358(15) . ?
C34 N1 1.378(16) . ?
C35 H35 0.9300 . ?
C35 N2 1.362(12) . ?
C40 C41 1.394(4) . ?
C40 C39 1.393(4) . ?
C40 N3 1.453(9) . ?
C41 C41 0.541(12) 5_666 ?
C41 H41 0.9800 . ?
C41 C36 1.394(4) . ?
C36 C37 1.393(4) . ?
C36 N2 1.384(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.394(4) . ?
C38 C39 1.394(4) . ?
C38 N5 1.374(9) . ?
C39 H39 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.323(15) . ?
C45 N5 1.415(14) . ?
C46 H46 0.9300 . ?
C46 N6 1.430(16) . ?
C47 H47 0.9300 . ?
C47 N5 1.339(12) . ?
C47 N6 1.362(17) . ?
N3 C42 1.338(7) . ?
N3 C44 1.339(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.337(7) . ?
C43 H43 0.9300 . ?
C43 N4 1.338(7) . ?
C44 H44 0.9300 . ?
C44 N4 1.339(7) . ?
N6 H6A 0.8600 . ?
C48 H48 0.9300 . ?
C48 C49 1.62(2) . ?
C48 O13 1.323(12) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
O13 H13A 0.8200 . ?
O12 H12A 0.8497 . ?
O12 H12B 0.8504 . ?
O11 Cd2 2.28(2) 7_566 ?
O11 H11A 1.3950 . ?
O11 H11B 1.3606 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 117.4(4) . . ?
O2 C1 C2 120.9(4) . . ?
O2 C1 O1 121.7(4) . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 C15 121.8(4) . . ?
C15 C2 C1 118.3(4) . . ?
C2 C3 C4 122.7(4) . . ?
C2 C3 C8 119.0(4) . . ?
C4 C3 C8 118.4(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(5) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 118.3(4) . . ?
C9 C8 C3 119.2(4) . . ?
C9 C8 C7 122.4(4) . . ?
C8 C9 C16 118.5(4) . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 C16 119.9(4) . . ?
C9 C10 C11 123.0(4) . . ?
C9 C10 C15 119.5(4) . . ?
C11 C10 C15 117.5(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(5) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(5) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.5(5) . . ?
C15 C14 H14 119.2 . . ?
C2 C15 C10 118.8(4) . . ?
C2 C15 C14 122.4(4) . . ?
C14 C15 C10 118.7(4) . . ?
C9 C16 Cd1 170.7(3) . 8_765 ?
O3 C16 C9 118.9(5) . . ?
O3 C16 Cd1 59.6(2) . 8_765 ?
O4 C16 C9 119.2(4) . . ?
O4 C16 Cd1 62.7(2) . 8_765 ?
O4 C16 O3 121.8(4) . . ?
O5 C17 C18 115.8(4) . . ?
O6 C17 C18 122.1(4) . . ?
O6 C17 O5 122.1(4) . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 C31 121.3(4) . . ?
C31 C18 C17 117.3(4) . . ?
C18 C19 C20 122.6(4) . . ?
C18 C19 C24 119.4(4) . . ?
C20 C19 C24 118.0(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(5) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.7(5) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.9(5) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 118.3(5) . . ?
C25 C24 C19 119.1(4) . . ?
C25 C24 C23 122.7(4) . . ?
C24 C25 C32 120.9(4) . . ?
C26 C25 C24 121.0(4) . . ?
C26 C25 C32 117.7(5) . . ?
C25 C26 C27 122.5(4) . . ?
C25 C26 C31 119.3(4) . . ?
C31 C26 C27 118.2(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 120.9(5) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(5) . . ?
C31 C30 H30 119.6 . . ?
C18 C31 C26 119.6(4) . . ?
C18 C31 C30 121.7(4) . . ?
C30 C31 C26 118.8(4) . . ?
C25 C32 Cd1 171.1(4) . 7_566 ?
O7 C32 C25 116.3(5) . . ?
O7 C32 Cd1 57.1(3) . 7_566 ?
O8 C32 C25 121.0(6) . . ?
O8 C32 Cd1 65.8(3) . 7_566 ?
O8 C32 O7 122.7(5) . . ?
C16 Cd1 C32 99.26(15) 8_755 7_565 ?
O1 Cd1 C16 157.01(14) . 8_755 ?
O1 Cd1 C32 90.57(14) . 7_565 ?
O1 Cd1 O3 129.92(12) . 8_755 ?
O1 Cd1 O4 175.63(12) . 8_755 ?
O1 Cd1 O7 86.84(14) . 7_565 ?
O1 Cd1 O8 91.80(14) . 7_565 ?
O3 Cd1 C16 27.30(14) 8_755 8_755 ?
O3 Cd1 C32 104.60(16) 8_755 7_565 ?
O3 Cd1 O4 54.38(13) 8_755 8_755 ?
O3 Cd1 O8 122.33(14) 8_755 7_565 ?
O4 Cd1 C16 27.20(14) 8_755 8_755 ?
O4 Cd1 C32 88.71(15) 8_755 7_565 ?
O4 Cd1 O8 85.63(14) 8_755 7_565 ?
O5 Cd1 C16 85.77(14) . 8_755 ?
O5 Cd1 C32 160.49(18) . 7_565 ?
O5 Cd1 O1 91.86(14) . . ?
O5 Cd1 O3 88.55(14) . 8_755 ?
O5 Cd1 O4 87.40(15) . 8_755 ?
O5 Cd1 O7 172.49(16) . 7_565 ?
O5 Cd1 O8 133.82(14) . 7_565 ?
O7 Cd1 C16 92.55(15) 7_565 8_755 ?
O7 Cd1 C32 27.00(17) 7_565 7_565 ?
O7 Cd1 O3 86.63(16) 7_565 8_755 ?
O7 Cd1 O4 94.45(15) 7_565 8_755 ?
O7 Cd1 O8 53.65(15) 7_565 7_565 ?
O8 Cd1 C16 106.31(15) 7_565 8_755 ?
O8 Cd1 C32 26.71(16) 7_565 7_565 ?
O6 Cd2 O2 168.78(13) . 6_556 ?
O9 Cd2 O2 81.94(16) . 6_556 ?
O9 Cd2 O6 95.23(17) . . ?
O10 Cd2 O2 98.24(15) . 6_556 ?
O10 Cd2 O6 81.64(15) . . ?
O10 Cd2 O9 164.7(2) . . ?
N1 Cd2 O2 95.5(4) . 6_556 ?
N1 Cd2 O6 95.7(4) . . ?
N1 Cd2 O9 102.0(4) . . ?
N1 Cd2 O10 93.2(4) . . ?
O11 Cd2 O2 81.4(5) 7_565 6_556 ?
O11 Cd2 O6 87.4(5) 7_565 . ?
O11 Cd2 O9 73.1(7) 7_565 . ?
O11 Cd2 O10 91.8(6) 7_565 . ?
C1 O1 Cd1 103.9(3) . . ?
C1 O2 Cd2 139.3(3) . 6_656 ?
C16 O3 Cd1 93.1(3) . 8_765 ?
C16 O4 Cd1 90.1(3) . 8_765 ?
C17 O5 Cd1 105.2(3) . . ?
C17 O6 Cd2 139.6(3) . . ?
C32 O7 Cd1 95.8(4) . 7_566 ?
C32 O8 Cd1 87.5(4) . 7_566 ?
Cd2 O9 H9A 113.4 . . ?
Cd2 O9 H9B 112.8 . . ?
H9A O9 H9B 100.8 . . ?
Cd2 O10 H10A 109.8 . . ?
Cd2 O10 H10B 109.9 . . ?
H10A O10 H10B 103.9 . . ?
N1 C33 H33 123.7 . . ?
N1 C33 N2 112.7(11) . . ?
N2 C33 H33 123.7 . . ?
C35 C34 H34 125.3 . . ?
C35 C34 N1 109.4(11) . . ?
N1 C34 H34 125.3 . . ?
C34 C35 H35 126.3 . . ?
C34 C35 N2 107.5(11) . . ?
N2 C35 H35 126.3 . . ?
C41 C40 N3 118.7(5) . . ?
C39 C40 C41 120.0 . . ?
C39 C40 N3 121.2(5) . . ?
C40 C41 H41 93.1 . . ?
C41 C41 C40 114.3(17) 5_666 . ?
C41 C41 H41 93.1 5_666 . ?
C41 C41 C36 124.8(17) 5_666 . ?
C36 C41 C40 120.0 . . ?
C36 C41 H41 93.1 . . ?
C37 C36 C41 120.1 . . ?
N2 C36 C41 122.0(6) . . ?
N2 C36 C37 117.7(6) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 119.9 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
N5 C38 C37 118.8(5) . . ?
N5 C38 C39 121.1(5) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C46 C45 H45 126.6 . . ?
C46 C45 N5 106.8(9) . . ?
N5 C45 H45 126.6 . . ?
C45 C46 H46 124.3 . . ?
C45 C46 N6 111.5(10) . . ?
N6 C46 H46 124.3 . . ?
N5 C47 H47 123.4 . . ?
N5 C47 N6 113.3(9) . . ?
N6 C47 H47 123.4 . . ?
C33 N1 Cd2 127.1(10) . . ?
C33 N1 C34 104.4(11) . . ?
C34 N1 Cd2 128.4(9) . . ?
C33 N2 C35 106.0(10) . . ?
C33 N2 C36 127.8(9) . . ?
C35 N2 C36 126.2(11) . . ?
C42 N3 C40 127.8(7) . . ?
C42 N3 C44 108.0 . . ?
C44 N3 C40 124.0(7) . . ?
N3 C42 H42 126.0 . . ?
C43 C42 N3 108.0 . . ?
C43 C42 H42 126.0 . . ?
C42 C43 H43 126.0 . . ?
C42 C43 N4 108.0 . . ?
N4 C43 H43 126.0 . . ?
N3 C44 H44 126.0 . . ?
N3 C44 N4 108.0 . . ?
N4 C44 H44 126.0 . . ?
C43 N4 C44 108.0 . . ?
C38 N5 C45 125.2(8) . . ?
C47 N5 C38 127.5(8) . . ?
C47 N5 C45 106.2(8) . . ?
C46 N6 H6A 128.9 . . ?
C47 N6 C46 102.2(10) . . ?
C47 N6 H6A 128.9 . . ?
C49 C48 H48 122.5 . . ?
O13 C48 H48 122.5 . . ?
O13 C48 C49 115.1(11) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 O13 H13A 109.5 . . ?
H12A O12 H12B 104.5 . . ?
Cd2 O11 H11A 128.6 7_566 . ?
Cd2 O11 H11B 126.2 7_566 . ?
H11A O11 H11B 84.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 2.6(7) . . . . ?
C1 C2 C3 C8 -176.4(4) . . . . ?
C1 C2 C15 C10 175.4(4) . . . . ?
C1 C2 C15 C14 -4.3(7) . . . . ?
C2 C1 O1 Cd1 167.0(3) . . . . ?
C2 C1 O2 Cd2 -3.1(7) . . . 6_656 ?
C2 C3 C4 C5 -178.3(5) . . . . ?
C2 C3 C8 C7 177.8(4) . . . . ?
C2 C3 C8 C9 0.2(7) . . . . ?
C3 C2 C15 C10 -1.0(7) . . . . ?
C3 C2 C15 C14 179.3(5) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C3 C8 C9 C10 1.0(7) . . . . ?
C3 C8 C9 C16 -179.5(4) . . . . ?
C4 C3 C8 C7 -1.3(7) . . . . ?
C4 C3 C8 C9 -179.0(4) . . . . ?
C4 C5 C6 C7 -0.8(9) . . . . ?
C5 C6 C7 C8 0.3(9) . . . . ?
C6 C7 C8 C3 0.8(8) . . . . ?
C6 C7 C8 C9 178.4(5) . . . . ?
C7 C8 C9 C10 -176.5(5) . . . . ?
C7 C8 C9 C16 3.0(7) . . . . ?
C8 C3 C4 C5 0.8(7) . . . . ?
C8 C9 C10 C11 177.9(5) . . . . ?
C8 C9 C10 C15 -2.2(7) . . . . ?
C8 C9 C16 O3 -104.0(6) . . . . ?
C8 C9 C16 O4 73.4(6) . . . . ?
C9 C10 C11 C12 -179.7(6) . . . . ?
C9 C10 C15 C2 2.2(7) . . . . ?
C9 C10 C15 C14 -178.2(5) . . . . ?
C9 C16 O3 Cd1 169.4(4) . . . 8_765 ?
C9 C16 O4 Cd1 -169.6(4) . . . 8_765 ?
C10 C9 C16 O3 75.5(6) . . . . ?
C10 C9 C16 O4 -107.1(6) . . . . ?
C10 C11 C12 C13 -2.5(10) . . . . ?
C11 C10 C15 C2 -177.9(5) . . . . ?
C11 C10 C15 C14 1.8(7) . . . . ?
C11 C12 C13 C14 2.4(10) . . . . ?
C12 C13 C14 C15 -0.2(10) . . . . ?
C13 C14 C15 C2 177.8(6) . . . . ?
C13 C14 C15 C10 -1.9(8) . . . . ?
C15 C2 C3 C4 179.0(5) . . . . ?
C15 C2 C3 C8 -0.1(7) . . . . ?
C15 C10 C11 C12 0.4(8) . . . . ?
C16 C9 C10 C11 -1.6(8) . . . . ?
C16 C9 C10 C15 178.4(5) . . . . ?
C17 C18 C19 C20 -8.8(7) . . . . ?
C17 C18 C19 C24 169.9(5) . . . . ?
C17 C18 C31 C26 -170.6(4) . . . . ?
C17 C18 C31 C30 8.5(7) . . . . ?
C18 C17 O5 Cd1 -165.1(3) . . . . ?
C18 C17 O6 Cd2 2.0(8) . . . . ?
C18 C19 C20 C21 -179.6(5) . . . . ?
C18 C19 C24 C23 -178.5(5) . . . . ?
C18 C19 C24 C25 0.4(8) . . . . ?
C19 C18 C31 C26 4.2(7) . . . . ?
C19 C18 C31 C30 -176.7(5) . . . . ?
C19 C20 C21 C22 -2.0(9) . . . . ?
C19 C24 C25 C26 4.5(8) . . . . ?
C19 C24 C25 C32 -168.9(5) . . . . ?
C20 C19 C24 C23 0.3(8) . . . . ?
C20 C19 C24 C25 179.1(5) . . . . ?
C20 C21 C22 C23 0.1(11) . . . . ?
C21 C22 C23 C24 1.9(11) . . . . ?
C22 C23 C24 C19 -2.1(9) . . . . ?
C22 C23 C24 C25 179.1(6) . . . . ?
C23 C24 C25 C26 -176.7(5) . . . . ?
C23 C24 C25 C32 10.0(9) . . . . ?
C24 C19 C20 C21 1.7(8) . . . . ?
C24 C25 C26 C27 175.9(5) . . . . ?
C24 C25 C26 C31 -5.0(8) . . . . ?
C24 C25 C32 O7 109.2(6) . . . . ?
C24 C25 C32 O8 -71.9(8) . . . . ?
C25 C26 C27 C28 179.1(5) . . . . ?
C25 C26 C31 C18 0.7(7) . . . . ?
C25 C26 C31 C30 -178.4(5) . . . . ?
C25 C32 O7 Cd1 173.1(4) . . . 7_566 ?
C25 C32 O8 Cd1 -173.5(5) . . . 7_566 ?
C26 C25 C32 O7 -64.4(7) . . . . ?
C26 C25 C32 O8 114.5(6) . . . . ?
C26 C27 C28 C29 -0.9(8) . . . . ?
C27 C26 C31 C18 179.8(4) . . . . ?
C27 C26 C31 C30 0.7(7) . . . . ?
C27 C28 C29 C30 1.0(8) . . . . ?
C28 C29 C30 C31 -0.3(8) . . . . ?
C29 C30 C31 C18 -179.7(5) . . . . ?
C29 C30 C31 C26 -0.6(7) . . . . ?
C31 C18 C19 C20 176.6(5) . . . . ?
C31 C18 C19 C24 -4.7(7) . . . . ?
C31 C26 C27 C28 0.0(8) . . . . ?
C32 C25 C26 C27 -10.5(8) . . . . ?
C32 C25 C26 C31 168.5(5) . . . . ?
O1 C1 C2 C3 104.3(5) . . . . ?
O1 C1 C2 C15 -72.1(5) . . . . ?
O1 C1 O2 Cd2 174.6(3) . . . 6_656 ?
O2 C1 C2 C3 -77.9(6) . . . . ?
O2 C1 C2 C15 105.7(5) . . . . ?
O2 C1 O1 Cd1 -10.7(5) . . . . ?
O3 C16 O4 Cd1 7.7(5) . . . 8_765 ?
O4 C16 O3 Cd1 -7.9(5) . . . 8_765 ?
O5 C17 C18 C19 -92.3(6) . . . . ?
O5 C17 C18 C31 82.5(5) . . . . ?
O5 C17 O6 Cd2 -175.9(4) . . . . ?
O6 C17 C18 C19 89.7(6) . . . . ?
O6 C17 C18 C31 -95.5(6) . . . . ?
O6 C17 O5 Cd1 12.9(6) . . . . ?
O7 C32 O8 Cd1 5.2(6) . . . 7_566 ?
O8 C32 O7 Cd1 -5.7(6) . . . 7_566 ?
C34 C35 N2 C33 -1.1(15) . . . . ?
C34 C35 N2 C36 176.9(11) . . . . ?
C35 C34 N1 Cd2 -179.5(9) . . . . ?
C35 C34 N1 C33 -0.8(15) . . . . ?
C40 C41 C36 C37 0.0 . . . . ?
C40 C41 C36 N2 -173.9(9) . . . . ?
C40 N3 C42 C43 174.4(12) . . . . ?
C40 N3 C44 N4 -174.7(11) . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C41 C40 N3 C42 -15.5(11) . . . . ?
C41 C40 N3 C44 158.1(7) . . . . ?
C41 C41 C36 C37 -169(3) 5_666 . . . ?
C41 C41 C36 N2 18(3) 5_666 . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C41 C36 N2 C33 153.1(10) . . . . ?
C41 C36 N2 C35 -24.5(17) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 N5 176.6(7) . . . . ?
C37 C36 N2 C33 -21.0(16) . . . . ?
C37 C36 N2 C35 161.5(11) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38 N5 C45 -44.7(11) . . . . ?
C37 C38 N5 C47 121.5(9) . . . . ?
C39 C40 C41 C41 170(3) . . . 5_666 ?
C39 C40 C41 C36 0.0 . . . . ?
C39 C40 N3 C42 169.8(7) . . . . ?
C39 C40 N3 C44 -16.6(12) . . . . ?
C39 C38 N5 C45 131.8(9) . . . . ?
C39 C38 N5 C47 -61.9(11) . . . . ?
C45 C46 N6 C47 1.1(15) . . . . ?
C46 C45 N5 C38 170.2(10) . . . . ?
C46 C45 N5 C47 1.5(13) . . . . ?
N1 C33 N2 C35 0.6(15) . . . . ?
N1 C33 N2 C36 -177.3(13) . . . . ?
N1 C34 C35 N2 1.2(15) . . . . ?
N2 C33 N1 Cd2 178.8(10) . . . . ?
N2 C33 N1 C34 0.1(15) . . . . ?
N2 C36 C37 C38 174.2(9) . . . . ?
N3 C40 C41 C41 -5(2) . . . 5_666 ?
N3 C40 C41 C36 -174.8(8) . . . . ?
N3 C40 C39 C38 174.6(8) . . . . ?
N3 C42 C43 N4 0.0 . . . . ?
N3 C44 N4 C43 0.0 . . . . ?
C42 N3 C44 N4 0.0 . . . . ?
C42 C43 N4 C44 0.0 . . . . ?
C44 N3 C42 C43 0.0 . . . . ?
N5 C38 C39 C40 -176.5(7) . . . . ?
N5 C45 C46 N6 -1.6(15) . . . . ?
N5 C47 N6 C46 -0.1(13) . . . . ?
N6 C47 N5 C38 -169.1(9) . . . . ?
N6 C47 N5 C45 -0.8(12) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.171 0.777 0.079 37 10 ' '
2 0.171 0.723 0.579 37 10 ' '
3 0.329 0.223 0.579 37 10 ' '
4 0.329 0.277 0.079 37 10 ' '
5 0.671 0.777 0.421 38 10 ' '
6 0.671 0.723 0.921 38 10 ' '
7 0.829 0.223 0.921 38 10 ' '
8 0.829 0.277 0.421 38 10 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
