# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_Cd-MOF-1
_database_code_depnum_ccdc_archive 'CCDC 1835623'
_audit_update_record             
;
2018-06-17 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_audit_creation_date             2018-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 Cd2 N8 O8'
_chemical_formula_sum            'C28 H24 Cd2 N8 O8'
_chemical_formula_weight         825.35
_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'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.680(4)
_cell_length_b                   10.906(12)
_cell_length_c                   20.884(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.26(2)
_cell_angle_gamma                90
_cell_volume                     3113(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4587
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      2.39
_cell_measurement_theta_min      26.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  0.8548
_exptl_absorpt_correction_T_min  0.8125
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS absorption correction - V2.10'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38377
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_min         2.389
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5705
_reflns_number_total             6355
_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 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_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    SIR-97
_refine_diff_density_max         3.337
_refine_diff_density_min         -2.296
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.044
_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)+(0.0222P)²+62.3571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1294
_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 Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C22(H22A,H22B), C26(H26A,H26B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C11(H11), C12(H12), C9(H9), C1(H1), C10(H10), C19(H19), C8(H8),
 C5(H5), C15(H15), C3(H3), C17(H17), C7(H7), C2(H2), C13(H13), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.37958(3) 0.76402(4) 0.21991(2) 0.01042(12) Uani 1 1 d . . . . .
Cd2 Cd 0.61951(3) 0.62628(4) 0.28203(2) 0.01086(12) Uani 1 1 d . . . . .
O1 O 0.2942(3) 0.6569(4) 0.3088(2) 0.0133(8) Uani 1 1 d . . . . .
O6 O 0.7063(3) 0.7340(4) 0.1957(2) 0.0144(9) Uani 1 1 d . . . . .
O3 O 0.2669(3) 0.3661(4) 0.3149(2) 0.0147(9) Uani 1 1 d . . . . .
O5 O 0.5470(3) 0.7524(4) 0.2011(2) 0.0141(9) Uani 1 1 d . . . . .
O7 O 0.7369(3) 1.0239(4) 0.1819(2) 0.0156(9) Uani 1 1 d . . . . .
O4 O 0.1379(3) 0.3918(4) 0.3734(2) 0.0176(9) Uani 1 1 d . . . . .
O8 O 0.8678(3) 0.9934(5) 0.1253(2) 0.0224(10) Uani 1 1 d . . . . .
O2 O 0.4526(3) 0.6404(4) 0.2992(2) 0.0178(9) Uani 1 1 d . . . . .
N4 N 0.4043(4) 0.5426(5) -0.2117(2) 0.0137(10) Uani 1 1 d . . . . .
N8 N 0.5943(3) 1.0629(5) 0.7146(2) 0.0111(10) Uani 1 1 d . . . . .
N5 N 0.6389(3) 0.8018(5) 0.3468(2) 0.0115(10) Uani 1 1 d . . . . .
N1 N 0.3599(4) 0.5901(5) 0.1539(2) 0.0128(10) Uani 1 1 d . . . . .
N7 N 0.6105(4) 0.9783(5) 0.5468(2) 0.0171(11) Uani 1 1 d . . . . .
N6 N 0.6115(4) 0.8806(5) 0.5149(3) 0.0187(11) Uani 1 1 d . . . . .
N2 N 0.3823(4) 0.5138(5) -0.0187(2) 0.0193(11) Uani 1 1 d . . . . .
C21 C 0.3746(4) 0.6144(5) 0.3277(3) 0.0112(11) Uani 1 1 d . . . . .
C20 C 0.5989(4) 1.0654(5) 0.6503(3) 0.0111(11) Uani 1 1 d . . . . .
H20 H 0.6004 1.1409 0.6297 0.013 Uiso 1 1 calc R . . . .
C11 C 0.6561(4) 0.9126(6) 0.3213(3) 0.0138(12) Uani 1 1 d . . . . .
H11 H 0.6659 0.9177 0.2775 0.017 Uiso 1 1 calc R . . . .
N3 N 0.3863(4) 0.6190(5) -0.0391(3) 0.0199(12) Uani 1 1 d . . . . .
C24 C 0.2271(4) 0.4108(5) 0.3627(3) 0.0116(11) Uani 1 1 d . . . . .
C25 C 0.6265(4) 0.7766(5) 0.1735(3) 0.0116(11) Uani 1 1 d . . . . .
C12 C 0.6599(4) 1.0197(6) 0.3574(3) 0.0156(12) Uani 1 1 d . . . . .
H12 H 0.6733 1.0941 0.3377 0.019 Uiso 1 1 calc R . . . .
C28 C 0.7776(4) 0.9740(6) 0.1352(3) 0.0142(12) Uani 1 1 d . . . . .
C9 C 0.4026(4) 0.6558(6) -0.2359(3) 0.0137(12) Uani 1 1 d . . . . .
H9 H 0.4047 0.6649 -0.2801 0.016 Uiso 1 1 calc R . . . .
C1 C 0.3425(4) 0.4782(6) 0.1762(3) 0.0146(12) Uani 1 1 d . . . . .
H1 H 0.3315 0.4694 0.2196 0.018 Uiso 1 1 calc R . . . .
C10 C 0.4007(4) 0.5276(6) -0.1478(3) 0.0129(12) Uani 1 1 d . . . . .
H10 H 0.4019 0.4489 -0.1306 0.015 Uiso 1 1 calc R . . . .
C19 C 0.5914(4) 0.9520(6) 0.7428(3) 0.0171(13) Uani 1 1 d . . . . .
H19 H 0.5880 0.9482 0.7871 0.021 Uiso 1 1 calc R . . . .
C8 C 0.3978(4) 0.7613(6) -0.1985(3) 0.0170(13) Uani 1 1 d . . . . .
H8 H 0.3973 0.8388 -0.2171 0.020 Uiso 1 1 calc R . . . .
C4 C 0.3701(4) 0.5038(6) 0.0490(3) 0.0149(12) Uani 1 1 d . . . . .
C5 C 0.3731(4) 0.6046(6) 0.0906(3) 0.0124(11) Uani 1 1 d . . . . .
H5 H 0.3843 0.6825 0.0744 0.015 Uiso 1 1 calc R . . . .
C6 C 0.3950(4) 0.6291(6) -0.1066(3) 0.0134(12) Uani 1 1 d . . . . .
C16 C 0.6013(4) 0.9587(6) 0.6136(3) 0.0142(12) Uani 1 1 d . . . . .
C15 C 0.6242(4) 0.7968(5) 0.4103(3) 0.0128(11) Uani 1 1 d . . . . .
H15 H 0.6127 0.7211 0.4290 0.015 Uiso 1 1 calc R . . . .
C27 C 0.7196(5) 0.8918(6) 0.0896(3) 0.0182(13) Uani 1 1 d . . . . .
H27A H 0.7577 0.8188 0.0817 0.022 Uiso 1 1 calc R . . . .
H27B H 0.7094 0.9342 0.0490 0.022 Uiso 1 1 calc R . . . .
C3 C 0.3545(5) 0.3880(6) 0.0730(3) 0.0158(12) Uani 1 1 d . . . . .
H3 H 0.3537 0.3203 0.0459 0.019 Uiso 1 1 calc R . . . .
C22 C 0.3844(5) 0.5308(6) 0.3859(3) 0.0158(12) Uani 1 1 d . . . . .
H22A H 0.4222 0.4591 0.3749 0.019 Uiso 1 1 calc R . . . .
H22B H 0.4203 0.5738 0.4200 0.019 Uiso 1 1 calc R . . . .
C26 C 0.6203(4) 0.8533(6) 0.1137(3) 0.0160(12) Uani 1 1 d . . . . .
H26A H 0.5824 0.9263 0.1220 0.019 Uiso 1 1 calc R . . . .
H26B H 0.5855 0.8073 0.0802 0.019 Uiso 1 1 calc R . . . .
C17 C 0.5980(5) 0.8443(6) 0.6431(3) 0.0182(13) Uani 1 1 d . . . . .
H17 H 0.5991 0.7719 0.6196 0.022 Uiso 1 1 calc R . . . .
C23 C 0.2868(5) 0.4893(6) 0.4104(3) 0.0177(13) Uani 1 1 d . . . . .
H23A H 0.2488 0.5611 0.4209 0.021 Uiso 1 1 calc R . . . .
H23B H 0.2985 0.4428 0.4495 0.021 Uiso 1 1 calc R . . . .
C7 C 0.3938(5) 0.7466(6) -0.1321(3) 0.0166(13) Uani 1 1 d . . . . .
H7 H 0.3904 0.8146 -0.1055 0.020 Uiso 1 1 calc R . . . .
C2 C 0.3400(5) 0.3732(6) 0.1378(3) 0.0188(13) Uani 1 1 d . . . . .
H2 H 0.3289 0.2961 0.1552 0.023 Uiso 1 1 calc R . . . .
C13 C 0.6439(4) 1.0164(6) 0.4219(3) 0.0165(12) Uani 1 1 d . . . . .
H13 H 0.6452 1.0872 0.4467 0.020 Uiso 1 1 calc R . . . .
C14 C 0.6256(4) 0.9010(6) 0.4486(3) 0.0163(13) Uani 1 1 d . . . . .
C18 C 0.5931(5) 0.8439(6) 0.7087(3) 0.0193(13) Uani 1 1 d . . . . .
H18 H 0.5908 0.7696 0.7305 0.023 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 2.519(4) . ?
Cd1 O3 2.380(4) 2 ?
Cd1 O5 2.343(4) . ?
Cd1 O4 2.400(4) 2 ?
Cd1 O2 2.330(4) . ?
Cd1 N8 2.350(5) 3_676 ?
Cd1 N1 2.355(5) . ?
Cd1 C24 2.733(6) 2 ?
Cd2 O6 2.492(4) . ?
Cd2 O5 2.367(4) . ?
Cd2 O7 2.357(4) 2_645 ?
Cd2 O8 2.418(5) 2_645 ?
Cd2 O2 2.330(4) . ?
Cd2 N4 2.369(5) 3_665 ?
Cd2 N5 2.352(5) . ?
Cd2 C28 2.745(6) 2_645 ?
O1 C21 1.244(7) . ?
O6 C25 1.257(7) . ?
O3 Cd1 2.380(4) 2_545 ?
O3 C24 1.255(7) . ?
O5 C25 1.278(7) . ?
O7 Cd2 2.357(4) 2_655 ?
O7 C28 1.265(7) . ?
O4 Cd1 2.400(4) 2_545 ?
O4 C24 1.266(7) . ?
O8 Cd2 2.418(5) 2_655 ?
O8 C28 1.276(8) . ?
O2 C21 1.274(7) . ?
N4 Cd2 2.369(5) 3_665 ?
N4 C9 1.334(8) . ?
N4 C10 1.349(8) . ?
N8 Cd1 2.350(5) 3_676 ?
N8 C20 1.347(7) . ?
N8 C19 1.347(9) . ?
N5 C11 1.345(8) . ?
N5 C15 1.350(7) . ?
N1 C1 1.331(8) . ?
N1 C5 1.351(7) . ?
N7 N6 1.257(8) . ?
N7 C16 1.422(8) . ?
N6 C14 1.424(8) . ?
N2 N3 1.225(8) . ?
N2 C4 1.434(8) . ?
C21 C22 1.521(8) . ?
C20 H20 0.9300 . ?
C20 C16 1.395(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(9) . ?
N3 C6 1.425(8) . ?
C24 Cd1 2.733(6) 2_545 ?
C24 C23 1.526(8) . ?
C25 C26 1.503(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(8) . ?
C28 Cd2 2.745(6) 2_655 ?
C28 C27 1.511(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.393(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(9) . ?
C10 H10 0.9300 . ?
C10 C6 1.405(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.377(9) . ?
C8 H8 0.9300 . ?
C8 C7 1.399(9) . ?
C4 C5 1.400(9) . ?
C4 C3 1.379(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(9) . ?
C16 C17 1.393(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.390(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.526(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.385(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.517(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C18 1.376(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C7 H7 0.9300 . ?
C2 H2 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.402(9) . ?
C18 H18 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
O1 Cd1 C24 119.05(16) . 2 ?
O3 Cd1 O1 91.89(14) 2 . ?
O3 Cd1 O4 54.89(14) 2 2 ?
O3 Cd1 C24 27.32(16) 2 2 ?
O5 Cd1 O1 125.68(14) . . ?
O5 Cd1 O3 142.26(14) . 2 ?
O5 Cd1 O4 87.82(15) . 2 ?
O5 Cd1 N8 90.79(16) . 3_676 ?
O5 Cd1 N1 87.03(16) . . ?
O5 Cd1 C24 115.26(16) . 2 ?
O4 Cd1 O1 146.46(14) 2 . ?
O4 Cd1 C24 27.58(16) 2 2 ?
O2 Cd1 O1 53.56(14) . . ?
O2 Cd1 O3 145.07(14) . 2 ?
O2 Cd1 O5 72.13(15) . . ?
O2 Cd1 O4 159.94(15) . 2 ?
O2 Cd1 N8 90.01(17) . 3_676 ?
O2 Cd1 N1 89.20(17) . . ?
O2 Cd1 C24 172.31(16) . 2 ?
N8 Cd1 O1 90.47(15) 3_676 . ?
N8 Cd1 O3 84.78(16) 3_676 2 ?
N8 Cd1 O4 90.80(17) 3_676 2 ?
N8 Cd1 N1 177.82(16) 3_676 . ?
N8 Cd1 C24 87.84(17) 3_676 2 ?
N1 Cd1 O1 90.70(16) . . ?
N1 Cd1 O3 97.03(16) . 2 ?
N1 Cd1 O4 89.24(17) . 2 ?
N1 Cd1 C24 93.21(17) . 2 ?
O6 Cd2 C28 119.60(16) . 2_645 ?
O5 Cd2 O6 53.65(14) . . ?
O5 Cd2 O8 159.17(15) . 2_645 ?
O5 Cd2 N4 88.04(16) . 3_665 ?
O5 Cd2 C28 172.51(16) . 2_645 ?
O7 Cd2 O6 92.29(14) 2_645 . ?
O7 Cd2 O5 145.50(14) 2_645 . ?
O7 Cd2 O8 55.09(15) 2_645 2_645 ?
O7 Cd2 N4 85.53(16) 2_645 3_665 ?
O7 Cd2 C28 27.38(16) 2_645 2_645 ?
O8 Cd2 O6 147.18(14) 2_645 . ?
O8 Cd2 C28 27.71(16) 2_645 2_645 ?
O2 Cd2 O6 125.29(14) . . ?
O2 Cd2 O5 71.69(15) . . ?
O2 Cd2 O7 142.31(15) . 2_645 ?
O2 Cd2 O8 87.50(15) . 2_645 ?
O2 Cd2 N4 92.02(17) . 3_665 ?
O2 Cd2 N5 86.95(17) . . ?
O2 Cd2 C28 115.10(17) . 2_645 ?
N4 Cd2 O6 88.61(16) 3_665 . ?
N4 Cd2 O8 91.94(17) 3_665 2_645 ?
N4 Cd2 C28 88.53(17) 3_665 2_645 ?
N5 Cd2 O6 89.21(16) . . ?
N5 Cd2 O5 88.41(16) . . ?
N5 Cd2 O7 97.36(16) . 2_645 ?
N5 Cd2 O8 91.42(17) . 2_645 ?
N5 Cd2 N4 176.45(17) . 3_665 ?
N5 Cd2 C28 94.99(17) . 2_645 ?
C21 O1 Cd1 88.7(3) . . ?
C25 O6 Cd2 90.5(3) . . ?
C24 O3 Cd1 92.2(3) . 2_545 ?
Cd1 O5 Cd2 107.25(16) . . ?
C25 O5 Cd1 156.9(4) . . ?
C25 O5 Cd2 95.8(3) . . ?
C28 O7 Cd2 93.6(4) . 2_655 ?
C24 O4 Cd1 91.0(3) . 2_545 ?
C28 O8 Cd2 90.5(4) . 2_655 ?
Cd2 O2 Cd1 108.93(17) . . ?
C21 O2 Cd1 96.7(4) . . ?
C21 O2 Cd2 154.3(4) . . ?
C9 N4 Cd2 119.0(4) . 3_665 ?
C9 N4 C10 119.1(5) . . ?
C10 N4 Cd2 120.7(4) . 3_665 ?
C20 N8 Cd1 123.5(4) . 3_676 ?
C20 N8 C19 117.2(5) . . ?
C19 N8 Cd1 118.3(4) . 3_676 ?
C11 N5 Cd2 121.4(4) . . ?
C11 N5 C15 117.4(5) . . ?
C15 N5 Cd2 120.9(4) . . ?
C1 N1 Cd1 123.5(4) . . ?
C1 N1 C5 118.8(5) . . ?
C5 N1 Cd1 117.5(4) . . ?
N6 N7 C16 113.3(6) . . ?
N7 N6 C14 112.8(6) . . ?
N3 N2 C4 115.0(6) . . ?
O1 C21 O2 121.0(5) . . ?
O1 C21 C22 121.7(5) . . ?
O2 C21 C22 117.3(5) . . ?
N8 C20 H20 118.8 . . ?
N8 C20 C16 122.3(5) . . ?
C16 C20 H20 118.8 . . ?
N5 C11 H11 118.5 . . ?
N5 C11 C12 122.9(5) . . ?
C12 C11 H11 118.5 . . ?
N2 N3 C6 115.0(5) . . ?
O3 C24 Cd1 60.5(3) . 2_545 ?
O3 C24 O4 121.8(5) . . ?
O3 C24 C23 120.0(5) . . ?
O4 C24 Cd1 61.4(3) . 2_545 ?
O4 C24 C23 118.2(5) . . ?
C23 C24 Cd1 178.2(4) . 2_545 ?
O6 C25 O5 120.0(5) . . ?
O6 C25 C26 122.1(5) . . ?
O5 C25 C26 117.9(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.8 . . ?
O7 C28 Cd2 59.0(3) . 2_655 ?
O7 C28 O8 120.7(6) . . ?
O7 C28 C27 120.3(5) . . ?
O8 C28 Cd2 61.8(3) . 2_655 ?
O8 C28 C27 118.9(5) . . ?
C27 C28 Cd2 179.0(5) . 2_655 ?
N4 C9 H9 118.2 . . ?
N4 C9 C8 123.5(6) . . ?
C8 C9 H9 118.2 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.5(6) . . ?
C2 C1 H1 118.2 . . ?
N4 C10 H10 119.5 . . ?
N4 C10 C6 121.0(6) . . ?
C6 C10 H10 119.5 . . ?
N8 C19 H19 118.6 . . ?
N8 C19 C18 122.9(6) . . ?
C18 C19 H19 118.6 . . ?
C9 C8 H8 121.1 . . ?
C9 C8 C7 117.7(6) . . ?
C7 C8 H8 121.1 . . ?
C5 C4 N2 123.3(6) . . ?
C3 C4 N2 117.0(6) . . ?
C3 C4 C5 119.6(6) . . ?
N1 C5 C4 120.9(6) . . ?
N1 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C10 C6 N3 123.6(6) . . ?
C7 C6 N3 116.8(5) . . ?
C7 C6 C10 119.5(6) . . ?
C20 C16 N7 114.8(6) . . ?
C20 C16 C17 120.2(5) . . ?
C17 C16 N7 125.0(6) . . ?
N5 C15 H15 118.9 . . ?
N5 C15 C14 122.2(6) . . ?
C14 C15 H15 118.9 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C28 C27 C26 114.1(5) . . ?
H27A C27 H27B 107.6 . . ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.5(6) . . ?
C2 C3 H3 120.2 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.4(5) . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C25 C26 C27 113.9(5) . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C16 C17 H17 121.7 . . ?
C18 C17 C16 116.5(6) . . ?
C18 C17 H17 121.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C22 C23 C24 113.8(5) . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C8 C7 H7 120.5 . . ?
C6 C7 C8 119.1(6) . . ?
C6 C7 H7 120.5 . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.6(6) . . ?
C3 C2 H2 121.2 . . ?
C12 C13 H13 121.6 . . ?
C12 C13 C14 116.8(6) . . ?
C14 C13 H13 121.6 . . ?
C15 C14 N6 115.6(6) . . ?
C15 C14 C13 120.3(5) . . ?
C13 C14 N6 124.1(6) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 121.0(6) . . ?
C17 C18 H18 119.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 80.3 11.0 ?
2 0.000 0.500 0.500 84.1 18.7 ?
3 0.500 0.500 0.500 80.3 11.0 ?
4 0.500 1.000 1.000 84.1 18.7 ?

_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_Cd-MOF-2
_database_code_depnum_ccdc_archive 'CCDC 1835624'
_audit_update_record             
;
2018-06-17 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 Cd N4 O4'
_chemical_formula_weight         466.76

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.265(2)
_cell_length_b                   13.097(3)
_cell_length_c                   12.563(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.74(3)
_cell_angle_gamma                90
_cell_volume                     1775.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3563
_cell_measurement_theta_min      2.299
_cell_measurement_theta_max      26.469

_exptl_crystal_description       cube
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.263
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7584
_exptl_absorpt_correction_T_max  0.8125
_exptl_absorpt_process_details   'SADABS absorption correction - V2.10'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51742
_diffrn_reflns_av_unetI/netI     0.0081
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.299
_diffrn_reflns_theta_max         26.449
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3649
_reflns_number_gt                3563
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  'Diamond 2.1e'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0171P)²+1.8154P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3649
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0169
_refine_ls_wR_factor_ref         0.0432
_refine_ls_wR_factor_gt          0.0429
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.47320(2) 0.52500(2) 0.33969(2) 0.01192(5) Uani 1 1 d . . . . .
O3 O 0.97583(12) 0.08322(10) 0.68073(10) 0.0217(3) Uani 1 1 d . . . . .
O2 O 0.59405(12) 0.32810(9) 0.60139(11) 0.0228(3) Uani 1 1 d . . . . .
O1 O 0.60102(12) 0.40764(10) 0.44705(11) 0.0256(3) Uani 1 1 d . . . . .
O4 O 0.86041(14) -0.05393(10) 0.65760(11) 0.0281(3) Uani 1 1 d . . . . .
N1 N 0.30016(13) 0.43515(11) 0.35054(12) 0.0168(3) Uani 1 1 d . . . . .
N4 N -0.34804(13) 0.61714(11) 0.34990(11) 0.0155(3) Uani 1 1 d . . . . .
N3 N -0.02545(13) 0.57392(13) 0.33969(12) 0.0197(3) Uani 1 1 d . . . . .
N2 N -0.02190(14) 0.48100(12) 0.35993(13) 0.0221(3) Uani 1 1 d . . . . .
C1 C 0.61612(14) 0.33047(13) 0.50893(14) 0.0153(3) Uani 1 1 d . . . . .
C9 C 0.30260(17) 0.33289(14) 0.35859(15) 0.0208(4) Uani 1 1 d . . . . .
H9 H 0.3745 0.2986 0.3572 0.025 Uiso 1 1 calc R U . . .
C2 C 0.67008(15) 0.23549(12) 0.47052(13) 0.0145(3) Uani 1 1 d . . . . .
H2 H 0.6395 0.2327 0.3892 0.017 Uiso 1 1 calc R U . . .
C8 C 0.89438(16) 0.02689(12) 0.62049(14) 0.0141(3) Uani 1 1 d . . . . .
C6 C 0.69054(16) 0.04430(13) 0.47007(14) 0.0170(3) Uani 1 1 d . . . . .
H6A H 0.6550 0.0416 0.3900 0.020 Uiso 1 1 calc R U . . .
H6B H 0.6687 -0.0184 0.5010 0.020 Uiso 1 1 calc R U . . .
C7 C 0.63520(15) 0.13525(13) 0.51620(14) 0.0165(3) Uani 1 1 d . . . . .
H7A H 0.5457 0.1287 0.4955 0.020 Uiso 1 1 calc R U . . .
H7B H 0.6659 0.1355 0.5967 0.020 Uiso 1 1 calc R U . . .
C5 C 0.83242(15) 0.05159(12) 0.49782(13) 0.0140(3) Uani 1 1 d . . . . .
H5 H 0.8588 -0.0011 0.4541 0.017 Uiso 1 1 calc R U . . .
C3 C 0.81238(15) 0.24546(12) 0.50323(14) 0.0147(3) Uani 1 1 d . . . . .
H3A H 0.8344 0.3081 0.4722 0.018 Uiso 1 1 calc R U . . .
H3B H 0.8446 0.2495 0.5835 0.018 Uiso 1 1 calc R U . . .
C12 C 0.09112(16) 0.43289(14) 0.35826(13) 0.0178(3) Uani 1 1 d . . . . .
C13 C 0.19597(16) 0.48402(13) 0.34910(14) 0.0167(3) Uani 1 1 d . . . . .
H13 H 0.1933 0.5547 0.3417 0.020 Uiso 1 1 calc R U . . .
C4 C 0.87160(15) 0.15460(12) 0.46118(13) 0.0147(3) Uani 1 1 d . . . . .
H4A H 0.9611 0.1607 0.4886 0.018 Uiso 1 1 calc R U . . .
H4B H 0.8486 0.1567 0.3806 0.018 Uiso 1 1 calc R U . . .
C15 C -0.24383(16) 0.56931(13) 0.34940(13) 0.0166(3) Uani 1 1 d . . . . .
H15 H -0.2409 0.4984 0.3542 0.020 Uiso 1 1 calc R U . . .
C10 C 0.20298(18) 0.27642(14) 0.36883(15) 0.0247(4) Uani 1 1 d . . . . .
H10 H 0.2078 0.2057 0.3749 0.030 Uiso 1 1 calc R U . . .
C14 C -0.13887(16) 0.62201(14) 0.34191(13) 0.0175(3) Uani 1 1 d . . . . .
C18 C -0.14316(17) 0.72781(14) 0.33339(14) 0.0199(4) Uani 1 1 d . . . . .
H18 H -0.0750 0.7645 0.3266 0.024 Uiso 1 1 calc R U . . .
C16 C -0.35103(17) 0.72017(13) 0.34413(14) 0.0182(3) Uani 1 1 d . . . . .
H16 H -0.4229 0.7539 0.3462 0.022 Uiso 1 1 calc R U . . .
C17 C -0.25081(17) 0.77743(14) 0.33518(14) 0.0205(4) Uani 1 1 d . . . . .
H17 H -0.2560 0.8482 0.3305 0.025 Uiso 1 1 calc R U . . .
C11 C 0.09611(17) 0.32740(14) 0.36985(15) 0.0233(4) Uani 1 1 d . . . . .
H11 H 0.0281 0.2915 0.3782 0.028 Uiso 1 1 calc R U . . .


_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 2.2664(15) . ?
Cd1 O2 2.2685(14) 3_666 ?
Cd1 O4 2.3060(15) 4_565 ?
Cd1 N1 2.3143(16) . ?
Cd1 N4 2.3193(15) 1_655 ?
Cd1 O3 2.4560(14) 4_565 ?
Cd1 C8 2.7250(19) 4_565 ?
O3 C8 1.249(2) . ?
O3 Cd1 2.4560(14) 4_666 ?
O2 C1 1.256(2) . ?
O2 Cd1 2.2685(14) 3_666 ?
O1 C1 1.256(2) . ?
O4 C8 1.260(2) . ?
O4 Cd1 2.3060(15) 4_666 ?
N1 C13 1.332(2) . ?
N1 C9 1.343(2) . ?
N4 C15 1.332(2) . ?
N4 C16 1.351(2) . ?
N4 Cd1 2.3192(15) 1_455 ?
N3 N2 1.241(2) . ?
N3 C14 1.432(2) . ?
N2 C12 1.426(2) . ?
C1 C2 1.523(2) . ?
C9 C10 1.381(3) . ?
C9 H9 0.9300 . ?
C2 C7 1.529(2) . ?
C2 C3 1.541(2) . ?
C2 H2 0.9800 . ?
C8 C5 1.532(2) . ?
C8 Cd1 2.7250(19) 4_666 ?
C6 C7 1.534(2) . ?
C6 C5 1.538(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C5 C4 1.531(2) . ?
C5 H5 0.9800 . ?
C3 C4 1.531(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C12 C11 1.389(3) . ?
C12 C13 1.391(2) . ?
C13 H13 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C15 C14 1.396(2) . ?
C15 H15 0.9300 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9300 . ?
C14 C18 1.390(3) . ?
C18 C17 1.382(3) . ?
C18 H18 0.9300 . ?
C16 C17 1.387(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C11 H11 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
O1 Cd1 O2 126.56(5) . 3_666 ?
O1 Cd1 O4 140.89(5) . 4_565 ?
O2 Cd1 O4 92.52(6) 3_666 4_565 ?
O1 Cd1 N1 91.24(6) . . ?
O2 Cd1 N1 92.63(5) 3_666 . ?
O4 Cd1 N1 84.79(6) 4_565 . ?
O1 Cd1 N4 85.83(5) . 1_655 ?
O2 Cd1 N4 84.66(5) 3_666 1_655 ?
O4 Cd1 N4 101.01(6) 4_565 1_655 ?
N1 Cd1 N4 173.68(5) . 1_655 ?
O1 Cd1 O3 86.46(5) . 4_565 ?
O2 Cd1 O3 146.94(5) 3_666 4_565 ?
O4 Cd1 O3 54.57(5) 4_565 4_565 ?
N1 Cd1 O3 87.83(5) . 4_565 ?
N4 Cd1 O3 97.56(5) 1_655 4_565 ?
O1 Cd1 C8 113.49(6) . 4_565 ?
O2 Cd1 C8 119.93(6) 3_666 4_565 ?
O4 Cd1 C8 27.41(5) 4_565 4_565 ?
N1 Cd1 C8 84.13(6) . 4_565 ?
N4 Cd1 C8 102.16(6) 1_655 4_565 ?
O3 Cd1 C8 27.26(5) 4_565 4_565 ?
C8 O3 Cd1 88.46(10) . 4_666 ?
C1 O2 Cd1 117.02(11) . 3_666 ?
C1 O1 Cd1 149.70(12) . . ?
C8 O4 Cd1 95.15(11) . 4_666 ?
C13 N1 C9 118.62(16) . . ?
C13 N1 Cd1 120.57(11) . . ?
C9 N1 Cd1 120.82(12) . . ?
C15 N4 C16 118.53(15) . . ?
C15 N4 Cd1 120.49(11) . 1_455 ?
C16 N4 Cd1 120.59(12) . 1_455 ?
N2 N3 C14 113.79(15) . . ?
N3 N2 C12 113.97(15) . . ?
O2 C1 O1 124.36(16) . . ?
O2 C1 C2 118.43(15) . . ?
O1 C1 C2 117.15(15) . . ?
N1 C9 C10 122.81(18) . . ?
N1 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C1 C2 C7 114.41(14) . . ?
C1 C2 C3 109.01(13) . . ?
C7 C2 C3 109.43(13) . . ?
C1 C2 H2 107.9 . . ?
C7 C2 H2 107.9 . . ?
C3 C2 H2 107.9 . . ?
O3 C8 O4 121.38(16) . . ?
O3 C8 C5 121.82(15) . . ?
O4 C8 C5 116.79(15) . . ?
O3 C8 Cd1 64.29(9) . 4_666 ?
O4 C8 Cd1 57.44(9) . 4_666 ?
C5 C8 Cd1 172.17(12) . 4_666 ?
C7 C6 C5 112.04(14) . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C2 C7 C6 110.41(14) . . ?
C2 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C2 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C4 C5 C8 113.66(14) . . ?
C4 C5 C6 110.94(14) . . ?
C8 C5 C6 110.95(14) . . ?
C4 C5 H5 107.0 . . ?
C8 C5 H5 107.0 . . ?
C6 C5 H5 107.0 . . ?
C4 C3 C2 111.43(14) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C11 C12 C13 118.55(17) . . ?
C11 C12 N2 116.58(16) . . ?
C13 C12 N2 124.85(16) . . ?
N1 C13 C12 122.23(16) . . ?
N1 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C3 C4 C5 112.91(13) . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N4 C15 C14 122.19(16) . . ?
N4 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C11 C10 C9 118.45(17) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C18 C14 C15 119.15(17) . . ?
C18 C14 N3 116.65(16) . . ?
C15 C14 N3 124.18(17) . . ?
C17 C18 C14 118.61(16) . . ?
C17 C18 H18 120.7 . . ?
C14 C18 H18 120.7 . . ?
N4 C16 C17 122.42(17) . . ?
N4 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 119.07(17) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C10 C11 C12 119.31(17) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.057

