# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_pnmaprelim
_database_code_depnum_ccdc_archive 'CCDC 1847143'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_audit_creation_date             2018-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H32 Cd N4 O4'
_chemical_formula_sum            'C24 H32 Cd N4 O4'
_chemical_formula_weight         552.93
_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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.872(2)
_cell_length_b                   18.867(3)
_cell_length_c                   9.9383(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2413.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7168
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6747
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.204
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega and phi scans of 0.5° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structures are solved 
by the direct method using the SHELXS-97 program and refined by least squares 
method on F2, SHELXL-97, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18753
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_min         2.159
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1672
_reflns_number_total             2287
_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       'APEX2 (BRUKER, V2012.10-0, 2012)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution    
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+3.3581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) H4A(0.5) H4B(0.5)
 C5(0.5) H5A(0.5) H5B(0.5) H6A(0.5) H6B(0.5) H7A(0.5) H7B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.49887(2) 0.7500 0.19150(3) 0.03383(16) Uani 1 2 d S T P . .
O1 O 0.4856(2) 0.7500 0.4513(3) 0.0314(7) Uani 1 2 d S T P . .
O2 O 0.6276(3) 0.7500 0.3347(3) 0.0429(9) Uani 1 2 d S T P . .
O3 O 0.5773(2) 0.80779(19) 1.0072(3) 0.0688(9) Uani 1 1 d . . . . .
N1 N 0.3842(2) 0.65771(18) 0.1982(3) 0.0439(8) Uani 1 1 d . . . . .
N2 N 0.0962(2) 0.49514(15) 0.0729(3) 0.0429(7) Uani 1 1 d . . . . .
C1 C 0.5798(4) 0.7500 0.4470(4) 0.0326(10) Uani 1 2 d S T P B .
C2 C 0.6463(4) 0.7500 0.5713(5) 0.0571(17) Uani 1 2 d S T P . .
H2A H 0.6918 0.7923 0.5685 0.068 Uiso 0.5 1 calc R . . A 2
H2B H 0.6918 0.7077 0.5685 0.068 Uiso 0.5 1 calc R . . A 2
C3 C 0.7436(5) 0.7852(4) 0.5663(7) 0.0428(18) Uani 0.5 1 d . . . B 1
H3A H 0.7345 0.8367 0.5822 0.051 Uiso 0.5 1 calc R . . B 1
H3B H 0.7765 0.7785 0.4771 0.051 Uiso 0.5 1 calc R . . B 1
C4 C 0.8162(5) 0.7500 0.6853(5) 0.124(5) Uani 1 2 d S T P B 1
H4A H 0.8153 0.6976 0.6814 0.149 Uiso 0.5 1 calc R . . B 1
H4B H 0.8889 0.7670 0.6801 0.149 Uiso 0.5 1 calc R . . B 1
C5 C 0.7580(5) 0.7794(4) 0.8187(6) 0.046(2) Uani 0.5 1 d . . . B 1
H5A H 0.7978 0.7661 0.9002 0.055 Uiso 0.5 1 calc R . . B 1
H5B H 0.7527 0.8317 0.8152 0.055 Uiso 0.5 1 calc R . . B 1
C6 C 0.6616(5) 0.7500 0.8228(5) 0.106(4) Uani 1 2 d S T P . .
H6A H 0.7066 0.7925 0.8189 0.127 Uiso 0.5 1 calc R . . B 2
H6B H 0.7066 0.7075 0.8189 0.127 Uiso 0.5 1 calc R . . B 2
C7 C 0.5890(3) 0.7500 0.7040(4) 0.0340(11) Uani 1 2 d S T P B .
H7A H 0.5438 0.7924 0.7086 0.041 Uiso 0.5 1 calc R . . . .
H7B H 0.5438 0.7076 0.7086 0.041 Uiso 0.5 1 calc R . . . .
C8 C 0.6019(4) 0.7500 0.9536(6) 0.065(2) Uani 1 2 d S T P B .
C9 C 0.3131(3) 0.6522(2) 0.2953(3) 0.0406(9) Uani 1 1 d . . . . .
H9 H 0.3132 0.6867 0.3649 0.049 Uiso 1 1 calc R . . . .
C10 C 0.2396(3) 0.5992(2) 0.3004(4) 0.0429(9) Uani 1 1 d . . . . .
H10 H 0.1902 0.5979 0.3714 0.052 Uiso 1 1 calc R . . . .
C11 C 0.2383(3) 0.5476(2) 0.2008(4) 0.0493(10) Uani 1 1 d . . . . .
C12 C 0.3130(3) 0.5525(3) 0.1007(4) 0.0678(13) Uani 1 1 d . . . . .
H12 H 0.3153 0.5180 0.0311 0.081 Uiso 1 1 calc R . . . .
C13 C 0.3838(3) 0.6070(3) 0.1017(4) 0.0645(13) Uani 1 1 d . . . . .
H13 H 0.4343 0.6092 0.0322 0.077 Uiso 1 1 calc R . . . .
C14 C 0.1573(3) 0.4901(2) 0.1967(4) 0.0516(10) Uani 1 1 d . . . . .
H14A H 0.1915 0.4432 0.2012 0.062 Uiso 1 1 calc R . . . .
H14B H 0.1108 0.4947 0.2755 0.062 Uiso 1 1 calc R . . . .
C15 C 0.0329(3) 0.5598(2) 0.0727(4) 0.0463(9) Uani 1 1 d . . . . .
H15A H 0.0784 0.6017 0.0836 0.056 Uiso 1 1 calc R . . . .
H15B H -0.0162 0.5586 0.1492 0.056 Uiso 1 1 calc R . . . .
C16 C 0.0266(3) 0.4343(2) 0.0572(4) 0.0463(9) Uani 1 1 d . . . . .
H16A H -0.0226 0.4325 0.1337 0.056 Uiso 1 1 calc R . . . .
H16B H 0.0676 0.3899 0.0573 0.056 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 O1 2.588(3) . ?
Cd1 O2 2.184(3) . ?
Cd1 O3 2.359(3) 7_574 ?
Cd1 O3 2.359(3) 1_554 ?
Cd1 N1 2.284(3) 7_575 ?
Cd1 N1 2.284(3) . ?
O1 C1 1.214(5) . ?
O2 C1 1.274(5) . ?
O3 C8 1.254(4) . ?
N1 C9 1.334(4) . ?
N1 C13 1.355(5) . ?
N2 C14 1.463(5) . ?
N2 C15 1.466(5) . ?
N2 C16 1.465(4) . ?
C1 C2 1.503(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.419(7) . ?
C2 C7 1.511(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.647(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.621(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.361(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.506(7) . ?
C6 C8 1.510(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 Cd1 2.711(6) 1_556 ?
C8 O3 1.254(4) 7_575 ?
C9 H9 0.9500 . ?
C9 C10 1.378(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(6) . ?
C11 C12 1.387(6) . ?
C11 C14 1.505(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(6) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.505(5) 5_565 ?
C16 C15 1.505(5) 5_565 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

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
O2 Cd1 O1 53.13(11) . . ?
O2 Cd1 O3 100.44(11) . 7_574 ?
O2 Cd1 O3 100.44(11) . 1_554 ?
O2 Cd1 N1 118.12(9) . 7_575 ?
O2 Cd1 N1 118.12(9) . . ?
O3 Cd1 O1 143.44(9) 1_554 . ?
O3 Cd1 O1 143.44(9) 7_574 . ?
O3 Cd1 O3 55.06(18) 7_574 1_554 ?
N1 Cd1 O1 85.88(8) . . ?
N1 Cd1 O1 85.88(8) 7_575 . ?
N1 Cd1 O3 86.96(11) . 7_574 ?
N1 Cd1 O3 130.68(11) . 1_554 ?
N1 Cd1 O3 86.96(11) 7_575 1_554 ?
N1 Cd1 O3 130.68(11) 7_575 7_574 ?
N1 Cd1 N1 99.37(17) 7_575 . ?
C1 O1 Cd1 84.2(3) . . ?
C1 O2 Cd1 101.8(3) . . ?
C8 O3 Cd1 92.0(3) . 1_556 ?
C9 N1 Cd1 121.6(2) . . ?
C9 N1 C13 117.0(3) . . ?
C13 N1 Cd1 121.4(3) . . ?
C14 N2 C15 110.7(3) . . ?
C14 N2 C16 111.6(3) . . ?
C16 N2 C15 108.1(3) . . ?
O1 C1 Cd1 69.7(2) . . ?
O1 C1 O2 120.9(4) . . ?
O1 C1 C2 122.7(4) . . ?
O2 C1 Cd1 51.2(2) . . ?
O2 C1 C2 116.4(4) . . ?
C2 C1 Cd1 167.6(3) . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C1 C2 C7 116.1(4) . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 C7 117.5(4) . . ?
C7 C2 H2A 108.3 . . ?
C7 C2 H2B 108.3 . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
C2 C3 C4 106.7(5) . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
C3 C4 H4A 111.6 . . ?
C3 C4 H4B 111.6 . . ?
H4A C4 H4B 109.4 . . ?
C5 C4 C3 100.8(4) . . ?
C5 C4 H4A 111.6 . . ?
C5 C4 H4B 111.6 . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 C4 107.9(5) . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
C5 C6 C7 122.9(5) . . ?
C5 C6 C8 119.4(5) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C7 C6 C8 111.1(5) . . ?
C8 C6 H6A 109.4 . . ?
C8 C6 H6B 109.4 . . ?
C2 C7 H7A 109.1 . . ?
C2 C7 H7B 109.1 . . ?
C6 C7 C2 112.4(4) . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
O3 C8 Cd1 60.4(3) . 1_556 ?
O3 C8 Cd1 60.4(3) 7_575 1_556 ?
O3 C8 O3 120.8(5) . 7_575 ?
O3 C8 C6 119.6(3) . . ?
O3 C8 C6 119.6(3) 7_575 . ?
C6 C8 Cd1 178.7(4) . 1_556 ?
N1 C9 H9 118.2 . . ?
N1 C9 C10 123.7(3) . . ?
C10 C9 H9 118.2 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C14 122.2(4) . . ?
C12 C11 C10 117.2(4) . . ?
C12 C11 C14 120.6(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
N1 C13 C12 122.5(4) . . ?
N1 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
N2 C14 C11 110.4(3) . . ?
N2 C14 H14A 109.6 . . ?
N2 C14 H14B 109.6 . . ?
C11 C14 H14A 109.6 . . ?
C11 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N2 C15 H15A 109.6 . . ?
N2 C15 H15B 109.6 . . ?
N2 C15 C16 110.3(3) . 5_565 ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 5_565 . ?
C16 C15 H15B 109.6 5_565 . ?
N2 C16 C15 110.1(3) . 5_565 ?
N2 C16 H16A 109.6 . . ?
N2 C16 H16B 109.6 . . ?
C15 C16 H16A 109.6 5_565 . ?
C15 C16 H16B 109.6 5_565 . ?
H16A C16 H16B 108.1 . . ?

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
Cd1 O1 C1 O2 0.000(0) . . . . ?
Cd1 O1 C1 C2 180.000(1) . . . . ?
Cd1 O2 C1 O1 0.000(0) . . . . ?
Cd1 O2 C1 C2 180.000(1) . . . . ?
Cd1 O3 C8 O3 1.6(6) 1_556 . . 7_575 ?
Cd1 O3 C8 C6 -178.5(4) 1_556 . . . ?
Cd1 N1 C9 C10 177.1(3) . . . . ?
Cd1 N1 C13 C12 -177.4(4) . . . . ?
Cd1 C1 C2 C3 32.1(4) . . . . ?
Cd1 C1 C2 C7 180.000(2) . . . . ?
O1 C1 C2 C3 -147.9(4) . . . . ?
O1 C1 C2 C7 0.000(1) . . . . ?
O2 C1 C2 C3 32.1(4) . . . . ?
O2 C1 C2 C7 180.000(1) . . . . ?
N1 C9 C10 C11 0.7(6) . . . . ?
C1 C2 C3 C4 -157.1(3) . . . . ?
C1 C2 C7 C6 180.000(1) . . . . ?
C2 C3 C4 C5 -69.5(6) . . . . ?
C3 C2 C7 C6 -31.9(4) . . . . ?
C3 C4 C5 C6 65.4(6) . . . . ?
C4 C5 C6 C7 -49.3(6) . . . . ?
C4 C5 C6 C8 162.0(3) . . . . ?
C5 C6 C7 C2 29.0(5) . . . . ?
C5 C6 C8 O3 62.2(7) . . . . ?
C5 C6 C8 O3 -117.9(6) . . . 7_575 ?
C7 C2 C3 C4 55.5(5) . . . . ?
C7 C6 C8 O3 89.9(5) . . . 7_575 ?
C7 C6 C8 O3 -89.9(5) . . . . ?
C8 C6 C7 C2 180.000(1) . . . . ?
C9 N1 C13 C12 1.0(6) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C9 C10 C11 C14 -177.2(3) . . . . ?
C10 C11 C12 C13 -0.6(7) . . . . ?
C10 C11 C14 N2 118.2(4) . . . . ?
C11 C12 C13 N1 -0.1(7) . . . . ?
C12 C11 C14 N2 -59.3(5) . . . . ?
C13 N1 C9 C10 -1.3(5) . . . . ?
C14 N2 C15 C16 178.0(3) . . . 5_565 ?
C14 N2 C16 C15 -178.5(3) . . . 5_565 ?
C14 C11 C12 C13 177.0(4) . . . . ?
C15 N2 C14 C11 -67.4(4) . . . . ?
C15 N2 C16 C15 59.5(4) . . . 5_565 ?
C16 N2 C14 C11 172.1(3) . . . . ?
C16 N2 C15 C16 -59.5(4) . . . 5_565 ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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_p1prelim
_database_code_depnum_ccdc_archive 'CCDC 1847144'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_audit_creation_date             2018-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H40 Cd2 N4 O8'
_chemical_formula_sum            'C32 H40 Cd2 N4 O8'
_chemical_formula_weight         833.48
_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                   4.9673(2)
_cell_length_b                   11.0634(8)
_cell_length_c                   14.1225(8)
_cell_angle_alpha                88.044(5)
_cell_angle_beta                 83.108(4)
_cell_angle_gamma                82.997(4)
_cell_volume                     764.60(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9420
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      4.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0493 before and 0.0438 after correction. The Ratio of minimum to maximum transmission is 0.9486. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.156
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega and phi scans of 0.5° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structures are solved 
by the direct method using the SHELXS-97 program and refined by least squares 
method on F2, SHELXL-97, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12403
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.401
_diffrn_reflns_theta_min         1.453
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2614
_reflns_number_total             2786
_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       ?
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution    
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.091
_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     208
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.059
_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)+(0.0264P)²+1.5962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0640
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C17(H17A,H17B), C16(H16A,H16B), C19(H19A,H19B), C15(H15A,
 H15B), C21(H21A,H21B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C006(H006), C12(H12), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.40592(4) 0.66667(2) 0.48081(2) 0.01774(9) Uani 1 1 d . . . . .
N8 N 0.4361(5) 0.8157(2) 0.58679(17) 0.0174(5) Uani 1 1 d . . . . .
O003 O 0.0217(5) 0.3693(2) 0.43564(17) 0.0299(5) Uani 1 1 d . . . . .
C20 C 0.0461(7) 0.6577(3) 0.1727(2) 0.0251(7) Uani 1 1 d . . . . .
H20A H -0.1511 0.6528 0.1715 0.030 Uiso 1 1 calc R . . . .
H20B H 0.0796 0.7432 0.1584 0.030 Uiso 1 1 calc R . . . .
C10 C 0.6292(6) 0.8921(3) 0.5717(2) 0.0185(6) Uani 1 1 d . . . . .
H10 H 0.7394 0.8909 0.5118 0.022 Uiso 1 1 calc R . . . .
C006 C 0.2843(6) 0.8196(3) 0.6714(2) 0.0218(7) Uani 1 1 d . . . . .
H006 H 0.1449 0.7674 0.6827 0.026 Uiso 1 1 calc R . . . .
O9 O -0.3007(4) 0.7076(2) 0.35493(16) 0.0298(5) Uani 1 1 d . . . . .
C11 C 0.0867(7) 0.4886(3) 0.2941(2) 0.0262(7) Uani 1 1 d . . . . .
H11 H -0.1100 0.4790 0.2918 0.031 Uiso 1 1 calc R . . . .
O11 O 0.0823(4) 0.7658(2) 0.39504(16) 0.0257(5) Uani 1 1 d . . . . .
O10 O 0.3753(4) 0.4734(2) 0.41951(16) 0.0249(5) Uani 1 1 d . . . . .
C00D C 0.1610(6) 0.4426(3) 0.3901(2) 0.0147(6) Uani 1 1 d . . . . .
C00E C -0.0469(6) 0.7043(3) 0.3477(2) 0.0171(6) Uani 1 1 d . . . . .
C17 C 0.2574(7) 0.4070(3) 0.2170(2) 0.0240(7) Uani 1 1 d . . . . .
H17A H 0.4537 0.4127 0.2195 0.029 Uiso 1 1 calc R . . . .
H17B H 0.2254 0.3212 0.2306 0.029 Uiso 1 1 calc R . . . .
C12 C 0.3191(6) 0.8956(3) 0.7434(2) 0.0213(7) Uani 1 1 d . . . . .
H12 H 0.2080 0.8940 0.8030 0.026 Uiso 1 1 calc R . . . .
C16 C 0.1869(9) 0.4427(4) 0.1182(3) 0.0395(9) Uani 1 1 d . . . . .
H16A H -0.0017 0.4258 0.1127 0.047 Uiso 1 1 calc R . . . .
H16B H 0.3120 0.3929 0.0708 0.047 Uiso 1 1 calc R . . . .
C13 C 0.5183(6) 0.9743(3) 0.7279(2) 0.0187(6) Uani 1 1 d . . . . .
C14 C 0.6732(6) 0.9718(3) 0.6395(2) 0.0202(6) Uani 1 1 d . . . . .
H14 H 0.8098 1.0250 0.6257 0.024 Uiso 1 1 calc R . . . .
C19 C 0.2090(8) 0.5762(3) 0.0965(2) 0.0357(9) Uani 1 1 d . . . . .
H19A H 0.1421 0.5983 0.0342 0.043 Uiso 1 1 calc R . . . .
H19B H 0.4034 0.5902 0.0913 0.043 Uiso 1 1 calc R . . . .
C15 C 0.5650(7) 1.0611(3) 0.8029(2) 0.0234(7) Uani 1 1 d . . . . .
H15A H 0.7625 1.0691 0.7983 0.028 Uiso 1 1 calc R . . . .
H15B H 0.4683 1.1425 0.7897 0.028 Uiso 1 1 calc R . . . .
C18 C 0.1228(7) 0.6213(3) 0.2721(2) 0.0263(7) Uani 1 1 d . . . . .
H18 H 0.3198 0.6313 0.2732 0.032 Uiso 1 1 calc R . . . .
N9 N 0.4715(5) 1.0224(2) 0.90035(17) 0.0201(5) Uani 1 1 d . . . . .
C21 C 0.4523(7) 1.1218(3) 0.9674(2) 0.0248(7) Uani 1 1 d . . . . .
H21A H 0.3281 1.1918 0.9465 0.030 Uiso 1 1 calc R . . . .
H21B H 0.6348 1.1487 0.9684 0.030 Uiso 1 1 calc R . . . .
C22 C 0.6547(7) 0.9201(3) 0.9332(2) 0.0231(7) Uani 1 1 d . . . . .
H22A H 0.8391 0.9451 0.9340 0.028 Uiso 1 1 calc R . . . .
H22B H 0.6697 0.8518 0.8886 0.028 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
Cd01 N8 2.294(2) . ?
Cd01 O003 2.374(2) 2_566 ?
Cd01 O9 2.230(2) 1_655 ?
Cd01 O11 2.280(2) . ?
Cd01 O10 2.318(2) 2_666 ?
Cd01 O10 2.363(2) . ?
N8 C10 1.348(4) . ?
N8 C006 1.333(4) . ?
O003 Cd01 2.374(2) 2_566 ?
O003 C00D 1.242(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.519(5) . ?
C20 C18 1.527(4) . ?
C10 H10 0.9500 . ?
C10 C14 1.378(4) . ?
C006 H006 0.9500 . ?
C006 C12 1.381(4) . ?
O9 Cd01 2.230(2) 1_455 ?
O9 C00E 1.249(4) . ?
C11 H11 1.0000 . ?
C11 C00D 1.504(4) . ?
C11 C17 1.542(4) . ?
C11 C18 1.517(5) . ?
O11 C00E 1.250(4) . ?
O10 Cd01 2.318(2) 2_666 ?
O10 C00D 1.275(4) . ?
C00E C18 1.535(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.507(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C19 1.513(5) . ?
C13 C14 1.384(4) . ?
C13 C15 1.511(4) . ?
C14 H14 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 N9 1.465(4) . ?
C18 H18 1.0000 . ?
N9 C21 1.462(4) . ?
N9 C22 1.463(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.518(4) 2_677 ?
C22 C21 1.518(4) 2_677 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

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
N8 Cd01 O003 89.56(8) . 2_566 ?
N8 Cd01 O10 160.65(9) . . ?
N8 Cd01 O10 88.64(8) . 2_666 ?
O9 Cd01 N8 104.06(9) 1_655 . ?
O9 Cd01 O003 156.63(9) 1_655 2_566 ?
O9 Cd01 O11 84.83(8) 1_655 . ?
O9 Cd01 O10 109.26(8) 1_655 2_666 ?
O9 Cd01 O10 90.44(9) 1_655 . ?
O11 Cd01 N8 99.61(8) . . ?
O11 Cd01 O003 74.08(8) . 2_566 ?
O11 Cd01 O10 94.33(8) . . ?
O11 Cd01 O10 161.59(8) . 2_666 ?
O10 Cd01 O003 81.39(8) . 2_566 ?
O10 Cd01 O003 89.67(8) 2_666 2_566 ?
O10 Cd01 O10 74.33(8) 2_666 . ?
C10 N8 Cd01 121.7(2) . . ?
C006 N8 Cd01 120.5(2) . . ?
C006 N8 C10 117.3(3) . . ?
C00D O003 Cd01 147.7(2) . 2_566 ?
H20A C20 H20B 107.9 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C19 C20 C18 111.9(3) . . ?
C18 C20 H20A 109.2 . . ?
C18 C20 H20B 109.2 . . ?
N8 C10 H10 118.7 . . ?
N8 C10 C14 122.7(3) . . ?
C14 C10 H10 118.7 . . ?
N8 C006 H006 118.3 . . ?
N8 C006 C12 123.4(3) . . ?
C12 C006 H006 118.3 . . ?
C00E O9 Cd01 129.7(2) . 1_455 ?
C00D C11 H11 107.8 . . ?
C00D C11 C17 108.4(3) . . ?
C00D C11 C18 114.9(3) . . ?
C17 C11 H11 107.8 . . ?
C18 C11 H11 107.8 . . ?
C18 C11 C17 110.1(3) . . ?
C00E O11 Cd01 118.74(19) . . ?
Cd01 O10 Cd01 105.67(8) 2_666 . ?
C00D O10 Cd01 115.78(19) . 2_666 ?
C00D O10 Cd01 124.20(18) . . ?
O003 C00D C11 118.9(3) . . ?
O003 C00D O10 121.9(3) . . ?
O10 C00D C11 119.0(3) . . ?
O9 C00E O11 125.6(3) . . ?
O9 C00E C18 117.8(3) . . ?
O11 C00E C18 116.6(3) . . ?
C11 C17 H17A 109.2 . . ?
C11 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C16 C17 C11 112.2(3) . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C006 C12 H12 120.3 . . ?
C006 C12 C13 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C17 C16 C19 111.5(3) . . ?
H16A C16 H16B 108.0 . . ?
C19 C16 H16A 109.3 . . ?
C19 C16 H16B 109.3 . . ?
C12 C13 C15 122.2(3) . . ?
C14 C13 C12 117.4(3) . . ?
C14 C13 C15 120.4(3) . . ?
C10 C14 C13 119.9(3) . . ?
C10 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C16 C19 C20 112.2(3) . . ?
C16 C19 H19A 109.2 . . ?
C16 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C13 C15 H15A 108.9 . . ?
C13 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N9 C15 C13 113.5(3) . . ?
N9 C15 H15A 108.9 . . ?
N9 C15 H15B 108.9 . . ?
C20 C18 C00E 110.7(3) . . ?
C20 C18 H18 108.2 . . ?
C11 C18 C20 110.4(3) . . ?
C11 C18 C00E 111.0(3) . . ?
C11 C18 H18 108.2 . . ?
C00E C18 H18 108.2 . . ?
C21 N9 C15 111.6(2) . . ?
C21 N9 C22 108.5(2) . . ?
C22 N9 C15 111.4(2) . . ?
N9 C21 H21A 109.6 . . ?
N9 C21 H21B 109.6 . . ?
N9 C21 C22 110.2(3) . 2_677 ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 2_677 . ?
C22 C21 H21B 109.6 2_677 . ?
N9 C22 C21 110.4(3) . 2_677 ?
N9 C22 H22A 109.6 . . ?
N9 C22 H22B 109.6 . . ?
C21 C22 H22A 109.6 2_677 . ?
C21 C22 H22B 109.6 2_677 . ?
H22A C22 H22B 108.1 . . ?

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
Cd01 N8 C10 C14 -171.6(2) . . . . ?
Cd01 N8 C006 C12 170.7(2) . . . . ?
Cd01 O003 C00D C11 -66.8(5) 2_566 . . . ?
Cd01 O003 C00D O10 117.9(4) 2_566 . . . ?
Cd01 O9 C00E O11 -59.7(4) 1_455 . . . ?
Cd01 O9 C00E C18 122.4(3) 1_455 . . . ?
Cd01 O11 C00E O9 124.0(3) . . . . ?
Cd01 O11 C00E C18 -58.1(3) . . . . ?
Cd01 O10 C00D O003 -108.2(3) . . . . ?
Cd01 O10 C00D O003 25.5(4) 2_666 . . . ?
Cd01 O10 C00D C11 -149.7(2) 2_666 . . . ?
Cd01 O10 C00D C11 76.6(3) . . . . ?
N8 C10 C14 C13 0.9(5) . . . . ?
N8 C006 C12 C13 1.2(5) . . . . ?
C10 N8 C006 C12 -1.2(5) . . . . ?
C006 N8 C10 C14 0.2(4) . . . . ?
C006 C12 C13 C14 -0.1(5) . . . . ?
C006 C12 C13 C15 179.1(3) . . . . ?
O9 C00E C18 C20 59.2(4) . . . . ?
O9 C00E C18 C11 -63.8(4) . . . . ?
C11 C17 C16 C19 54.1(4) . . . . ?
O11 C00E C18 C20 -118.9(3) . . . . ?
O11 C00E C18 C11 118.2(3) . . . . ?
C00D C11 C17 C16 177.3(3) . . . . ?
C00D C11 C18 C20 179.1(3) . . . . ?
C00D C11 C18 C00E -57.8(4) . . . . ?
C17 C11 C00D O003 -93.8(3) . . . . ?
C17 C11 C00D O10 81.6(3) . . . . ?
C17 C11 C18 C20 56.5(4) . . . . ?
C17 C11 C18 C00E 179.6(3) . . . . ?
C17 C16 C19 C20 -52.7(4) . . . . ?
C12 C13 C14 C10 -0.9(5) . . . . ?
C12 C13 C15 N9 23.7(4) . . . . ?
C13 C15 N9 C21 -164.9(3) . . . . ?
C13 C15 N9 C22 73.7(3) . . . . ?
C14 C13 C15 N9 -157.1(3) . . . . ?
C19 C20 C18 C11 -56.2(4) . . . . ?
C19 C20 C18 C00E -179.4(3) . . . . ?
C15 C13 C14 C10 179.9(3) . . . . ?
C15 N9 C21 C22 178.0(3) . . . 2_677 ?
C15 N9 C22 C21 -177.7(3) . . . 2_677 ?
C18 C20 C19 C16 54.0(4) . . . . ?
C18 C11 C00D O003 142.7(3) . . . . ?
C18 C11 C00D O10 -41.9(4) . . . . ?
C18 C11 C17 C16 -56.4(4) . . . . ?
C21 N9 C22 C21 59.1(4) . . . 2_677 ?
C22 N9 C21 C22 -59.0(4) . . . 2_677 ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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_p1
_database_code_depnum_ccdc_archive 'CCDC 1847145'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_audit_creation_date             2018-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H28 Cd N4 O4, 0.25(H2 O)'
_chemical_formula_sum            'C24 H28.50 Cd N4 O4.25'
_chemical_formula_weight         553.41
_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                   7.5109(6)
_cell_length_b                   10.1052(7)
_cell_length_c                   15.4694(11)
_cell_angle_alpha                89.6100(10)
_cell_angle_beta                 88.2010(10)
_cell_angle_gamma                84.5860(10)
_cell_volume                     1168.29(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0737 before and 0.0506 after correction. The Ratio of minimum to maximum transmission is 0.8761. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             565
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.246
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega and phi scans of 0.5° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structures are solved 
by the direct method using the SHELXS-97 program and refined by least squares 
method on F2, SHELXL-97, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19283
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.386
_diffrn_reflns_theta_min         1.317
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3933
_reflns_number_total             4284
_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       'APEX2 (BRUKER, V2012.10-0, 2012)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution    
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_refine_diff_density_max         1.689
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.130
_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)+(0.0142P)²+1.6544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0623
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O1W(0.25) H1WA(0.25) H1WB(0.25)
3.a Free rotating group:
 O1W(H1WA,H1WB)
3.b Ternary CH refined with riding coordinates:
 C2(H2), C7(H7)
3.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B)
3.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C13(H13), C17(H17), C18(H18),
 C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.82305(2) 0.37807(2) 0.50651(2) 0.01686(7) Uani 1 1 d . . . . .
O1 O 0.7565(3) 0.53397(18) 0.60574(12) 0.0228(4) Uani 1 1 d . . . . .
O2 O 0.8847(2) 0.68553(19) 0.52589(12) 0.0214(4) Uani 1 1 d . . . . .
O3 O 0.4602(2) 0.68772(19) 0.50516(12) 0.0231(4) Uani 1 1 d . . . . .
O4 O 0.2529(2) 0.82433(19) 0.56942(13) 0.0246(4) Uani 1 1 d . . . . .
N1 N 0.8791(3) 0.2380(2) 0.62579(14) 0.0182(5) Uani 1 1 d . . . . .
N2 N 0.8046(3) 0.4742(2) 0.36742(15) 0.0205(5) Uani 1 1 d . . . . .
N3 N 0.9309(3) -0.0048(2) 0.91515(14) 0.0212(5) Uani 1 1 d . . . . .
N4 N 0.6411(3) 0.5274(2) 0.05600(15) 0.0254(5) Uani 1 1 d . . . . .
C1 C 0.7817(3) 0.6523(3) 0.58615(17) 0.0178(6) Uani 1 1 d . . . . .
C2 C 0.6876(3) 0.7639(3) 0.64155(17) 0.0162(5) Uani 1 1 d . . . . .
H2 H 0.7831 0.8161 0.6637 0.019 Uiso 1 1 calc R . . . .
C3 C 0.5875(4) 0.7137(3) 0.72048(17) 0.0212(6) Uani 1 1 d . . . . .
H3A H 0.5055 0.6489 0.7019 0.025 Uiso 1 1 calc R . . . .
H3B H 0.6743 0.6672 0.7599 0.025 Uiso 1 1 calc R . . . .
C4 C 0.4820(4) 0.8252(3) 0.76807(18) 0.0241(6) Uani 1 1 d . . . . .
H4 H 0.4405 0.8097 0.8256 0.029 Uiso 1 1 calc R . . . .
C5 C 0.4438(4) 0.9452(3) 0.73332(19) 0.0251(6) Uani 1 1 d . . . . .
H5 H 0.3787 1.0114 0.7681 0.030 Uiso 1 1 calc R . . . .
C6 C 0.4971(4) 0.9824(3) 0.64259(17) 0.0199(6) Uani 1 1 d . . . . .
H6A H 0.5930 1.0430 0.6446 0.024 Uiso 1 1 calc R . . . .
H6B H 0.3931 1.0308 0.6149 0.024 Uiso 1 1 calc R . . . .
C7 C 0.5632(3) 0.8613(3) 0.58777(17) 0.0169(5) Uani 1 1 d . . . . .
H7 H 0.6356 0.8928 0.5377 0.020 Uiso 1 1 calc R . . . .
C8 C 0.4136(3) 0.7875(3) 0.55181(16) 0.0167(5) Uani 1 1 d . . . . .
C9 C 0.7242(4) 0.5952(3) 0.35126(18) 0.0239(6) Uani 1 1 d . . . . .
H9 H 0.6807 0.6493 0.3988 0.029 Uiso 1 1 calc R . . . .
C10 C 0.7014(4) 0.6451(3) 0.26833(19) 0.0261(6) Uani 1 1 d . . . . .
H10 H 0.6436 0.7317 0.2598 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7631(4) 0.5683(3) 0.19783(18) 0.0235(6) Uani 1 1 d . . . . .
C12 C 0.8487(4) 0.4427(3) 0.21472(18) 0.0249(6) Uani 1 1 d . . . . .
H12 H 0.8950 0.3870 0.1685 0.030 Uiso 1 1 calc R . . . .
C13 C 0.8653(4) 0.4004(3) 0.29877(18) 0.0226(6) Uani 1 1 d . . . . .
H13 H 0.9229 0.3142 0.3091 0.027 Uiso 1 1 calc R . . . .
C14 C 0.7394(4) 0.6171(3) 0.10610(19) 0.0307(7) Uani 1 1 d . . . . .
H14A H 0.6737 0.7067 0.1068 0.037 Uiso 1 1 calc R . . . .
H14B H 0.8583 0.6243 0.0780 0.037 Uiso 1 1 calc R . . . .
C15 C 0.4543(4) 0.5321(3) 0.08692(19) 0.0295(7) Uani 1 1 d . . . . .
H15A H 0.3962 0.6236 0.0805 0.035 Uiso 1 1 calc R . . . .
H15B H 0.4497 0.5080 0.1490 0.035 Uiso 1 1 calc R . . . .
C16 C 0.6458(4) 0.5636(3) -0.03588(18) 0.0304(7) Uani 1 1 d . . . . .
H16A H 0.7714 0.5602 -0.0577 0.036 Uiso 1 1 calc R . . . .
H16B H 0.5898 0.6555 -0.0435 0.036 Uiso 1 1 calc R . . . .
C17 C 0.9763(4) 0.1207(3) 0.61379(18) 0.0207(6) Uani 1 1 d . . . . .
H17 H 1.0312 0.1022 0.5585 0.025 Uiso 1 1 calc R . . . .
C18 C 1.0003(4) 0.0258(3) 0.67797(18) 0.0203(6) Uani 1 1 d . . . . .
H18 H 1.0713 -0.0555 0.6669 0.024 Uiso 1 1 calc R . . . .
C19 C 0.9196(4) 0.0503(3) 0.75877(17) 0.0198(6) Uani 1 1 d . . . . .
C20 C 0.8204(4) 0.1721(3) 0.77157(18) 0.0255(6) Uani 1 1 d . . . . .
H20 H 0.7634 0.1929 0.8261 0.031 Uiso 1 1 calc R . . . .
C21 C 0.8053(4) 0.2625(3) 0.70448(18) 0.0241(6) Uani 1 1 d . . . . .
H21 H 0.7393 0.3461 0.7146 0.029 Uiso 1 1 calc R . . . .
C22 C 0.9308(4) -0.0568(3) 0.82738(17) 0.0237(6) Uani 1 1 d . . . . .
H22A H 0.8279 -0.1104 0.8223 0.028 Uiso 1 1 calc R . . . .
H22B H 1.0414 -0.1166 0.8168 0.028 Uiso 1 1 calc R . . . .
C23 C 1.0986(4) 0.0514(3) 0.93098(18) 0.0275(7) Uani 1 1 d . . . . .
H23A H 1.1171 0.1222 0.8879 0.033 Uiso 1 1 calc R . . . .
H23B H 1.1994 -0.0186 0.9245 0.033 Uiso 1 1 calc R . . . .
C24 C 0.9052(4) -0.1088(3) 0.97874(18) 0.0287(7) Uani 1 1 d . . . . .
H24A H 1.0039 -0.1806 0.9726 0.034 Uiso 1 1 calc R . . . .
H24B H 0.7912 -0.1473 0.9687 0.034 Uiso 1 1 calc R . . . .
O1W O 0.5588(16) 0.0951(16) 0.9434(12) 0.094(5) Uani 0.25 1 d . . P . .
H1WA H 0.5595 0.1811 0.9450 0.141 Uiso 0.25 1 d G . P . .
H1WB H 0.6694 0.0658 0.9313 0.141 Uiso 0.25 1 d G . 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 O1 2.2191(19) . ?
Cd1 O2 2.2694(18) 2_766 ?
Cd1 O3 2.3009(18) 2_666 ?
Cd1 O4 2.4867(19) 2_666 ?
Cd1 N1 2.342(2) . ?
Cd1 N2 2.357(2) . ?
Cd1 C8 2.730(3) 2_666 ?
O1 C1 1.261(3) . ?
O2 Cd1 2.2694(18) 2_766 ?
O2 C1 1.257(3) . ?
O3 Cd1 2.3009(18) 2_666 ?
O3 C8 1.260(3) . ?
O4 Cd1 2.4866(19) 2_666 ?
O4 C8 1.251(3) . ?
N1 C17 1.343(3) . ?
N1 C21 1.336(3) . ?
N2 C9 1.337(4) . ?
N2 C13 1.345(4) . ?
N3 C22 1.460(3) . ?
N3 C23 1.458(4) . ?
N3 C24 1.457(3) . ?
N4 C14 1.462(4) . ?
N4 C15 1.464(4) . ?
N4 C16 1.465(4) . ?
C1 C2 1.527(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.523(4) . ?
C2 C7 1.548(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.499(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.333(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.502(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.528(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.527(4) . ?
C8 Cd1 2.730(3) 2_666 ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(4) . ?
C11 C12 1.394(4) . ?
C11 C14 1.509(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(4) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.519(4) 2_665 ?
C16 C15 1.519(4) 2_665 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.380(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(4) . ?
C19 C20 1.390(4) . ?
C19 C22 1.509(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(4) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.514(4) 2_757 ?
C24 C23 1.514(4) 2_757 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O1W H1WA 0.8700 . ?
O1W H1WB 0.8699 . ?

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 Cd1 O2 118.73(7) . 2_766 ?
O1 Cd1 O3 97.37(7) . 2_666 ?
O1 Cd1 O4 149.85(7) . 2_666 ?
O1 Cd1 N1 84.28(7) . . ?
O1 Cd1 N2 109.61(7) . . ?
O1 Cd1 C8 124.33(7) . 2_666 ?
O2 Cd1 O3 142.39(7) 2_766 2_666 ?
O2 Cd1 O4 87.94(6) 2_766 2_666 ?
O2 Cd1 N1 82.35(7) 2_766 . ?
O2 Cd1 N2 87.65(7) 2_766 . ?
O2 Cd1 C8 115.18(7) 2_766 2_666 ?
O3 Cd1 O4 54.51(6) 2_666 2_666 ?
O3 Cd1 N1 91.72(7) 2_666 . ?
O3 Cd1 N2 89.96(7) 2_666 . ?
O3 Cd1 C8 27.34(7) 2_666 2_666 ?
O4 Cd1 C8 27.23(7) 2_666 2_666 ?
N1 Cd1 O4 85.87(7) . 2_666 ?
N1 Cd1 N2 165.68(8) . . ?
N1 Cd1 C8 90.00(7) . 2_666 ?
N2 Cd1 O4 83.54(7) . 2_666 ?
N2 Cd1 C8 84.98(8) . 2_666 ?
C1 O1 Cd1 118.10(17) . . ?
C1 O2 Cd1 131.72(17) . 2_766 ?
C8 O3 Cd1 95.66(15) . 2_666 ?
C8 O4 Cd1 87.29(15) . 2_666 ?
C17 N1 Cd1 118.99(17) . . ?
C21 N1 Cd1 123.38(18) . . ?
C21 N1 C17 117.3(2) . . ?
C9 N2 Cd1 123.94(19) . . ?
C9 N2 C13 117.0(2) . . ?
C13 N2 Cd1 118.80(18) . . ?
C23 N3 C22 110.8(2) . . ?
C24 N3 C22 110.9(2) . . ?
C24 N3 C23 109.1(2) . . ?
C14 N4 C15 110.7(2) . . ?
C14 N4 C16 110.6(2) . . ?
C15 N4 C16 108.9(2) . . ?
O1 C1 C2 118.2(2) . . ?
O2 C1 O1 124.7(2) . . ?
O2 C1 C2 117.0(2) . . ?
C1 C2 H2 106.7 . . ?
C1 C2 C7 112.0(2) . . ?
C3 C2 C1 113.3(2) . . ?
C3 C2 H2 106.7 . . ?
C3 C2 C7 111.0(2) . . ?
C7 C2 H2 106.7 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.6(2) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4 118.5 . . ?
C5 C4 C3 122.9(3) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 H5 117.9 . . ?
C4 C5 C6 124.1(3) . . ?
C6 C5 H5 117.9 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C5 C6 C7 112.5(2) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C2 C7 H7 107.9 . . ?
C6 C7 C2 109.6(2) . . ?
C6 C7 H7 107.9 . . ?
C8 C7 C2 109.4(2) . . ?
C8 C7 C6 114.0(2) . . ?
C8 C7 H7 107.9 . . ?
O3 C8 Cd1 56.99(13) . 2_666 ?
O3 C8 C7 116.8(2) . . ?
O4 C8 Cd1 65.47(14) . 2_666 ?
O4 C8 O3 122.2(2) . . ?
O4 C8 C7 120.9(2) . . ?
C7 C8 Cd1 171.49(18) . 2_666 ?
N2 C9 H9 118.5 . . ?
N2 C9 C10 122.9(3) . . ?
C10 C9 H9 118.5 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 117.3(3) . . ?
C10 C11 C14 121.9(3) . . ?
C12 C11 C14 120.8(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
N2 C13 C12 123.6(3) . . ?
N2 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
N4 C14 C11 111.5(2) . . ?
N4 C14 H14A 109.3 . . ?
N4 C14 H14B 109.3 . . ?
C11 C14 H14A 109.3 . . ?
C11 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N4 C15 H15A 109.6 . . ?
N4 C15 H15B 109.6 . . ?
N4 C15 C16 110.4(2) . 2_665 ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 2_665 . ?
C16 C15 H15B 109.6 2_665 . ?
N4 C16 C15 109.8(2) . 2_665 ?
N4 C16 H16A 109.7 . . ?
N4 C16 H16B 109.7 . . ?
C15 C16 H16A 109.7 2_665 . ?
C15 C16 H16B 109.7 2_665 . ?
H16A C16 H16B 108.2 . . ?
N1 C17 H17 118.4 . . ?
N1 C17 C18 123.1(3) . . ?
C18 C17 H17 118.4 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.3(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 117.7(3) . . ?
C18 C19 C22 120.1(2) . . ?
C20 C19 C22 122.1(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.3 . . ?
N1 C21 C20 123.1(3) . . ?
N1 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
N3 C22 C19 113.3(2) . . ?
N3 C22 H22A 108.9 . . ?
N3 C22 H22B 108.9 . . ?
C19 C22 H22A 108.9 . . ?
C19 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N3 C23 H23A 109.6 . . ?
N3 C23 H23B 109.6 . . ?
N3 C23 C24 110.3(2) . 2_757 ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.6 2_757 . ?
C24 C23 H23B 109.6 2_757 . ?
N3 C24 C23 109.8(2) . 2_757 ?
N3 C24 H24A 109.7 . . ?
N3 C24 H24B 109.7 . . ?
C23 C24 H24A 109.7 2_757 . ?
C23 C24 H24B 109.7 2_757 . ?
H24A C24 H24B 108.2 . . ?
H1WA O1W H1WB 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB N3 0.87 2.03 2.901(13) 174.6 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 -20.7(3) . . . . ?
Cd1 O1 C1 C2 162.11(16) . . . . ?
Cd1 O2 C1 O1 -52.2(4) 2_766 . . . ?
Cd1 O2 C1 C2 125.0(2) 2_766 . . . ?
Cd1 O3 C8 O4 -5.7(3) 2_666 . . . ?
Cd1 O3 C8 C7 173.23(19) 2_666 . . . ?
Cd1 O4 C8 O3 5.3(3) 2_666 . . . ?
Cd1 O4 C8 C7 -173.6(2) 2_666 . . . ?
Cd1 N1 C17 C18 -172.9(2) . . . . ?
Cd1 N1 C21 C20 171.5(2) . . . . ?
Cd1 N2 C9 C10 -174.2(2) . . . . ?
Cd1 N2 C13 C12 174.8(2) . . . . ?
O1 C1 C2 C3 5.8(3) . . . . ?
O1 C1 C2 C7 -120.6(2) . . . . ?
O2 C1 C2 C3 -171.6(2) . . . . ?
O2 C1 C2 C7 62.0(3) . . . . ?
N1 C17 C18 C19 0.7(4) . . . . ?
N2 C9 C10 C11 0.1(4) . . . . ?
C1 C2 C3 C4 -174.3(2) . . . . ?
C1 C2 C7 C6 -170.7(2) . . . . ?
C1 C2 C7 C8 63.5(3) . . . . ?
C2 C3 C4 C5 16.4(4) . . . . ?
C2 C7 C8 O3 -57.7(3) . . . . ?
C2 C7 C8 O4 121.3(3) . . . . ?
C3 C2 C7 C6 61.6(3) . . . . ?
C3 C2 C7 C8 -64.1(3) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C4 C5 C6 C7 12.6(4) . . . . ?
C5 C6 C7 C2 -42.8(3) . . . . ?
C5 C6 C7 C8 80.3(3) . . . . ?
C6 C7 C8 O3 179.1(2) . . . . ?
C6 C7 C8 O4 -1.9(4) . . . . ?
C7 C2 C3 C4 -47.3(3) . . . . ?
C9 N2 C13 C12 0.0(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C9 C10 C11 C14 179.1(3) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C10 C11 C14 N4 -122.2(3) . . . . ?
C11 C12 C13 N2 -0.6(4) . . . . ?
C12 C11 C14 N4 57.7(4) . . . . ?
C13 N2 C9 C10 0.3(4) . . . . ?
C14 N4 C15 C16 -178.7(2) . . . 2_665 ?
C14 N4 C16 C15 179.1(3) . . . 2_665 ?
C14 C11 C12 C13 -178.9(3) . . . . ?
C15 N4 C14 C11 68.7(3) . . . . ?
C15 N4 C16 C15 -59.0(4) . . . 2_665 ?
C16 N4 C14 C11 -170.4(3) . . . . ?
C16 N4 C15 C16 59.4(3) . . . 2_665 ?
C17 N1 C21 C20 -2.0(4) . . . . ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C17 C18 C19 C22 174.6(2) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C18 C19 C22 N3 149.0(3) . . . . ?
C19 C20 C21 N1 1.4(5) . . . . ?
C20 C19 C22 N3 -35.3(4) . . . . ?
C21 N1 C17 C18 0.9(4) . . . . ?
C22 N3 C23 C24 178.3(2) . . . 2_757 ?
C22 N3 C24 C23 -178.7(2) . . . 2_757 ?
C22 C19 C20 C21 -175.6(3) . . . . ?
C23 N3 C22 C19 -70.3(3) . . . . ?
C23 N3 C24 C23 59.1(3) . . . 2_757 ?
C24 N3 C22 C19 168.5(2) . . . . ?
C24 N3 C23 C24 -59.4(3) . . . 2_757 ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
