# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_120319c
_audit_block_doi                 10.5517/ccdc.csd.cc1lsslr
_database_code_depnum_ccdc_archive 'CCDC 1483585'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H12 Cd N2 O2'
_chemical_formula_sum            'C13 H12 Cd N2 O2'
_chemical_formula_weight         340.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cd O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   24.5830(4)
_cell_length_b                   24.5830(4)
_cell_length_c                   10.8704(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6569.2(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2120
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.0368
_cell_measurement_theta_min      3.5929
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_recrystallization_method MeOH
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5853
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.193
_diffrn_reflns_theta_min         3.596
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -95.00   -2.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1802  125.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega   75.00  106.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563   30.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega  151.00  178.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563   30.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   27.00   81.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  -30.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00  135.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  -77.0000  120.0000 103
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0228826000
_diffrn_orient_matrix_UB_12      -0.0061335000
_diffrn_orient_matrix_UB_13      0.1312580000
_diffrn_orient_matrix_UB_21      0.0565234000
_diffrn_orient_matrix_UB_22      -0.0177294000
_diffrn_orient_matrix_UB_23      0.0463667000
_diffrn_orient_matrix_UB_31      0.0143396000
_diffrn_orient_matrix_UB_32      0.0597755000
_diffrn_orient_matrix_UB_33      0.0270838000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2313
_reflns_number_total             3144
_reflns_odcompleteness_completeness 99.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.134
_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)+(0.0775P)²+2.1002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1480
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C7(H7), C3(H3)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.27577(2) 0.44786(2) 0.04171(4) 0.04578(18) Uani 1 1 d . . . . .
C2 C 0.3603(2) 0.5410(3) -0.2184(6) 0.0494(14) Uani 1 1 d . . . . .
C5 C 0.4620(3) 0.5902(3) -0.2276(9) 0.068(2) Uani 1 1 d . . . . .
C6 C 0.4512(3) 0.5509(4) -0.1422(11) 0.093(3) Uani 1 1 d . . . . .
H6 H 0.4780 0.5408 -0.0861 0.111 Uiso 1 1 calc R . . . .
C4 C 0.4222(3) 0.6037(4) -0.3092(10) 0.086(3) Uani 1 1 d . . . . .
H4 H 0.4293 0.6295 -0.3698 0.104 Uiso 1 1 calc R . . . .
C7 C 0.4003(3) 0.5257(4) -0.1383(10) 0.081(3) Uani 1 1 d . . . . .
H7 H 0.3937 0.4984 -0.0810 0.098 Uiso 1 1 calc R . . . .
C3 C 0.3716(3) 0.5797(4) -0.3031(9) 0.080(3) Uani 1 1 d . . . . .
H3 H 0.3447 0.5903 -0.3582 0.096 Uiso 1 1 calc R . . . .
O1 O 0.29839(19) 0.46998(19) -0.1622(4) 0.0539(10) Uani 1 1 d . . . . .
C1 C 0.3044(2) 0.5163(3) -0.2117(6) 0.0444(13) Uani 1 1 d . . . . .
O2 O 0.26496(16) 0.54176(19) -0.2575(4) 0.0496(10) Uani 1 1 d . . . . .
C9 C 0.5658(2) 0.5867(3) -0.2034(8) 0.0583(17) Uani 1 1 d . . . . .
C12 C 0.5841(3) 0.5419(3) -0.2694(8) 0.0616(18) Uani 1 1 d . . . . .
C13 C 0.5605(4) 0.5134(5) -0.3772(11) 0.100(3) Uani 1 1 d . . . . .
H13A H 0.5277 0.4950 -0.3529 0.149 Uiso 1 1 calc GR . . . .
H13B H 0.5862 0.4873 -0.4081 0.149 Uiso 1 1 calc GR . . . .
H13C H 0.5522 0.5393 -0.4405 0.149 Uiso 1 1 calc GR . . . .
C8 C 0.5161(3) 0.6200(4) -0.2314(12) 0.090(3) Uani 1 1 d . . . . .
H8A H 0.5204 0.6357 -0.3127 0.108 Uiso 1 1 calc R . . . .
H8B H 0.5145 0.6499 -0.1732 0.108 Uiso 1 1 calc R . . . .
N2 N 0.6324(2) 0.5258(2) -0.2226(5) 0.0504(12) Uani 1 1 d . . . . .
N1 N 0.6453(2) 0.5598(2) -0.1283(6) 0.0517(12) Uani 1 1 d . . . . .
C11 C 0.6051(3) 0.5966(3) -0.1164(8) 0.0583(16) Uani 1 1 d . . . . .
C10 C 0.6084(4) 0.6388(4) -0.0196(11) 0.098(3) Uani 1 1 d . . . . .
H10A H 0.6123 0.6739 -0.0573 0.146 Uiso 1 1 calc GR . . . .
H10B H 0.6392 0.6318 0.0322 0.146 Uiso 1 1 calc GR . . . .
H10C H 0.5758 0.6381 0.0289 0.146 Uiso 1 1 calc GR . . . .


_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 Cd1 3.3872(3) 8_454 ?
Cd1 Cd1 3.3873(3) 2 ?
Cd1 O1 2.349(5) . ?
Cd1 O1 2.524(5) 2 ?
Cd1 O2 2.415(5) 7 ?
Cd1 O2 2.400(4) 2 ?
Cd1 N2 2.182(5) 12_655 ?
Cd1 N1 2.165(5) 9_665 ?
C2 C7 1.366(10) . ?
C2 C3 1.353(11) . ?
C2 C1 1.505(8) . ?
C5 C6 1.367(12) . ?
C5 C4 1.362(12) . ?
C5 C8 1.518(10) . ?
C6 C7 1.396(11) . ?
C4 C3 1.379(11) . ?
O1 Cd1 2.524(5) 8_454 ?
O1 C1 1.268(8) . ?
C1 O2 1.257(7) . ?
O2 Cd1 2.415(5) 7_554 ?
O2 Cd1 2.400(4) 8_454 ?
C9 C12 1.390(12) . ?
C9 C8 1.502(10) . ?
C9 C11 1.374(11) . ?
C12 C13 1.485(13) . ?
C12 N2 1.351(9) . ?
N2 Cd1 2.182(5) 10_665 ?
N2 N1 1.360(8) . ?
N1 Cd1 2.165(5) 9_665 ?
N1 C11 1.346(8) . ?
C11 C10 1.480(13) . ?

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
Cd1 Cd1 Cd1 130.067(9) 8_454 2 ?
O1 Cd1 Cd1 125.51(11) . 2 ?
O1 Cd1 Cd1 48.13(12) . 8_454 ?
O1 Cd1 Cd1 89.73(11) 2 8_454 ?
O1 Cd1 Cd1 43.88(11) 2 2 ?
O1 Cd1 O1 87.18(11) . 2 ?
O1 Cd1 O2 78.14(16) . 2 ?
O1 Cd1 O2 157.91(16) . 7 ?
O2 Cd1 Cd1 45.12(10) 7 2 ?
O2 Cd1 Cd1 45.47(11) 2 8_454 ?
O2 Cd1 Cd1 85.56(11) 2 2 ?
O2 Cd1 Cd1 118.07(10) 7 8_454 ?
O2 Cd1 O1 53.13(15) 2 2 ?
O2 Cd1 O1 74.59(16) 7 2 ?
O2 Cd1 O2 80.91(10) 2 7 ?
N2 Cd1 Cd1 62.41(15) 12_655 8_454 ?
N2 Cd1 Cd1 143.56(15) 12_655 2 ?
N2 Cd1 O1 89.05(19) 12_655 . ?
N2 Cd1 O1 144.59(18) 12_655 2 ?
N2 Cd1 O2 98.54(18) 12_655 7 ?
N2 Cd1 O2 91.66(18) 12_655 2 ?
N1 Cd1 Cd1 61.86(15) 9_665 2 ?
N1 Cd1 Cd1 150.72(16) 9_665 8_454 ?
N1 Cd1 O1 87.78(18) 9_665 2 ?
N1 Cd1 O1 102.60(19) 9_665 . ?
N1 Cd1 O2 89.29(18) 9_665 7 ?
N1 Cd1 O2 140.91(18) 9_665 2 ?
N1 Cd1 N2 127.3(2) 9_665 12_655 ?
C7 C2 C1 121.1(6) . . ?
C3 C2 C7 118.7(6) . . ?
C3 C2 C1 120.2(6) . . ?
C6 C5 C8 122.0(7) . . ?
C4 C5 C6 118.4(7) . . ?
C4 C5 C8 119.6(7) . . ?
C5 C6 C7 120.5(8) . . ?
C5 C4 C3 120.8(8) . . ?
C2 C7 C6 120.3(8) . . ?
C2 C3 C4 121.3(8) . . ?
Cd1 O1 Cd1 88.00(15) . 8_454 ?
C1 O1 Cd1 129.5(4) . . ?
C1 O1 Cd1 89.6(4) . 8_454 ?
O1 C1 C2 119.3(5) . . ?
O2 C1 C2 119.0(6) . . ?
O2 C1 O1 121.7(5) . . ?
Cd1 O2 Cd1 89.40(14) 8_454 7_554 ?
C1 O2 Cd1 136.9(4) . 7_554 ?
C1 O2 Cd1 95.6(4) . 8_454 ?
C12 C9 C8 126.2(8) . . ?
C11 C9 C12 105.5(6) . . ?
C11 C9 C8 128.0(8) . . ?
C9 C12 C13 131.0(7) . . ?
N2 C12 C9 108.9(6) . . ?
N2 C12 C13 120.1(8) . . ?
C9 C8 C5 116.3(6) . . ?
C12 N2 Cd1 133.6(5) . 10_665 ?
C12 N2 N1 108.0(6) . . ?
N1 N2 Cd1 116.3(4) . 10_665 ?
N2 N1 Cd1 119.0(4) . 9_665 ?
C11 N1 Cd1 132.4(5) . 9_665 ?
C11 N1 N2 108.3(5) . . ?
C9 C11 C10 130.6(7) . . ?
N1 C11 C9 109.4(7) . . ?
N1 C11 C10 120.0(7) . . ?

_shelx_SHELXL_version_number     2014/7
_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_120706a
_audit_block_doi                 10.5517/ccdc.csd.cc1lssms
_database_code_depnum_ccdc_archive 'CCDC 1483586'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H12 Cd N2 O2'
_chemical_formula_sum            'C13 H12 Cd N2 O2'
_chemical_formula_weight         340.65
_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 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   24.0666(7)
_cell_length_b                   24.0666(7)
_cell_length_c                   10.5856(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6131.2(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    1438
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.1314
_cell_measurement_theta_min      3.6720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_recrystallization_method MeOH
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4737
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        62.493
_diffrn_reflns_theta_max         62.493
_diffrn_reflns_theta_min         3.673
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -80.00   40.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0552   19.0000   30.0000 120

#__ type_ start__ end____ width___ exp.time_
  2 omega  142.00  169.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  111.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   50.00   80.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  -29.0000    6.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega   41.00  110.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563 -111.0000 -150.0000 69

#__ type_ start__ end____ width___ exp.time_
  5 omega  100.00  138.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  111.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
  6 omega   83.00  152.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563   77.0000   30.0000 69
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0014373000
_diffrn_orient_matrix_UB_12      -0.0639301000
_diffrn_orient_matrix_UB_13      0.0094771000
_diffrn_orient_matrix_UB_21      -0.0239921000
_diffrn_orient_matrix_UB_22      -0.0034263000
_diffrn_orient_matrix_UB_23      -0.1347376000
_diffrn_orient_matrix_UB_31      0.0594173000
_diffrn_orient_matrix_UB_32      -0.0029902000
_diffrn_orient_matrix_UB_33      -0.0539796000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1727
_reflns_number_total             2336
_reflns_odcompleteness_completeness 98.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.817
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.074
_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)+(0.0441P)²+122.4327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1426
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2280(4) 0.0520(4) -0.0487(8) 0.0295(19) Uani 1 1 d . . . . .
C2 C 0.2004(4) 0.1064(4) -0.0603(10) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.1534(5) 0.1169(5) 0.0098(14) 0.065(4) Uani 1 1 d . . . . .
H3 H 0.1395 0.0897 0.0666 0.078 Uiso 1 1 calc R . . . .
C4 C 0.1262(5) 0.1680(5) -0.0034(14) 0.061(4) Uani 1 1 d . . . . .
H4 H 0.0939 0.1753 0.0455 0.073 Uiso 1 1 calc R . . . .
C5 C 0.1453(4) 0.2078(4) -0.0861(12) 0.046(3) Uani 1 1 d . . . . .
C6 C 0.1920(4) 0.1965(4) -0.1554(11) 0.045(3) Uani 1 1 d . . . . .
H6 H 0.2055 0.2234 -0.2137 0.054 Uiso 1 1 calc R . . . .
C7 C 0.2198(4) 0.1472(4) -0.1423(11) 0.043(2) Uani 1 1 d . . . . .
H7 H 0.2526 0.1407 -0.1897 0.051 Uiso 1 1 calc R . . . .
C8 C 0.1131(4) 0.2624(4) -0.0985(14) 0.054(3) Uani 1 1 d . . . . .
H8A H 0.0914 0.2612 -0.1780 0.065 Uiso 1 1 calc R . . . .
H8B H 0.0862 0.2648 -0.0279 0.065 Uiso 1 1 calc R . . . .
C9 C 0.0980(5) 0.3710(5) -0.2777(13) 0.058(3) Uani 1 1 d . . . . .
H9A H 0.1005 0.3413 -0.3407 0.088 Uiso 1 1 calc GR . . . .
H9B H 0.1066 0.4068 -0.3178 0.088 Uiso 1 1 calc GR . . . .
H9C H 0.0604 0.3722 -0.2426 0.088 Uiso 1 1 calc GR . . . .
C10 C 0.1391(4) 0.3601(4) -0.1733(11) 0.044(3) Uani 1 1 d . . . . .
C11 C 0.1483(4) 0.3146(4) -0.0987(12) 0.045(3) Uani 1 1 d . . . . .
C12 C 0.1921(4) 0.3281(4) -0.0185(10) 0.038(2) Uani 1 1 d . . . . .
C13 C 0.2203(5) 0.2956(4) 0.0816(11) 0.048(3) Uani 1 1 d . . . . .
H13A H 0.1924 0.2793 0.1379 0.072 Uiso 1 1 calc GR . . . .
H13B H 0.2447 0.3202 0.1302 0.072 Uiso 1 1 calc GR . . . .
H13C H 0.2424 0.2660 0.0428 0.072 Uiso 1 1 calc GR . . . .
Cd1 Cd 0.26627(3) 0.44006(3) 0.03824(7) 0.0338(2) Uani 1 1 d . . . . .
N1 N 0.1765(3) 0.3999(3) -0.1401(8) 0.0349(18) Uani 1 1 d . . . . .
N2 N 0.2085(3) 0.3801(3) -0.0439(8) 0.0347(18) Uani 1 1 d . . . . .
O1 O 0.2004(3) 0.0110(3) -0.0032(7) 0.0374(16) Uani 1 1 d . . . . .
O2 O 0.2775(3) 0.0445(3) -0.0892(6) 0.0361(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.474(12) . ?
C1 O1 1.283(11) . ?
C1 O2 1.280(11) . ?
C2 C3 1.377(16) . ?
C2 C7 1.390(14) . ?
C3 C4 1.400(16) . ?
C4 C5 1.378(16) . ?
C5 C6 1.370(15) . ?
C5 C8 1.531(13) . ?
C6 C7 1.370(14) . ?
C8 C11 1.515(13) . ?
C9 C10 1.505(16) . ?
C10 C11 1.369(15) . ?
C10 N1 1.360(12) . ?
C11 C12 1.392(15) . ?
C12 C13 1.481(14) . ?
C12 N2 1.340(12) . ?
Cd1 Cd1 3.3870(6) 2 ?
Cd1 Cd1 3.3869(6) 8_454 ?
Cd1 N1 2.180(7) 2 ?
Cd1 N2 2.185(8) . ?
Cd1 O1 2.359(6) 11_565 ?
Cd1 O1 2.381(7) 16 ?
Cd1 O2 2.346(6) 10_665 ?
Cd1 O2 2.584(6) 11_565 ?
N1 Cd1 2.180(7) 8_454 ?
N1 N2 1.362(11) . ?
O1 Cd1 2.381(7) 14 ?
O1 Cd1 2.359(6) 11 ?
O2 Cd1 2.346(6) 12_655 ?
O2 Cd1 2.584(6) 11 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 118.8(8) . . ?
O2 C1 C2 121.2(8) . . ?
O2 C1 O1 120.0(8) . . ?
C3 C2 C1 119.2(9) . . ?
C3 C2 C7 118.9(9) . . ?
C7 C2 C1 121.9(9) . . ?
C2 C3 C4 119.4(11) . . ?
C5 C4 C3 121.2(11) . . ?
C4 C5 C8 118.8(10) . . ?
C6 C5 C4 118.5(10) . . ?
C6 C5 C8 122.7(10) . . ?
C7 C6 C5 121.1(10) . . ?
C6 C7 C2 120.8(10) . . ?
C11 C8 C5 115.3(9) . . ?
C11 C10 C9 132.0(10) . . ?
N1 C10 C9 120.1(9) . . ?
N1 C10 C11 107.9(9) . . ?
C10 C11 C8 125.0(10) . . ?
C10 C11 C12 106.7(9) . . ?
C12 C11 C8 128.1(10) . . ?
C11 C12 C13 131.4(9) . . ?
N2 C12 C11 108.6(9) . . ?
N2 C12 C13 120.1(9) . . ?
Cd1 Cd1 Cd1 127.626(15) 8_454 2 ?
N1 Cd1 Cd1 61.4(2) 2 2 ?
N1 Cd1 Cd1 145.0(2) 2 8_454 ?
N1 Cd1 N2 129.0(3) 2 . ?
N1 Cd1 O1 141.7(3) 2 11_565 ?
N1 Cd1 O1 86.5(3) 2 16 ?
N1 Cd1 O2 95.4(3) 2 10_665 ?
N1 Cd1 O2 88.6(3) 2 11_565 ?
N2 Cd1 Cd1 63.2(2) . 8_454 ?
N2 Cd1 Cd1 150.0(2) . 2 ?
N2 Cd1 O1 105.9(3) . 16 ?
N2 Cd1 O1 89.3(2) . 11_565 ?
N2 Cd1 O2 92.7(3) . 10_665 ?
N2 Cd1 O2 142.4(2) . 11_565 ?
O1 Cd1 Cd1 44.65(17) 11_565 8_454 ?
O1 Cd1 Cd1 44.14(15) 16 2 ?
O1 Cd1 Cd1 86.55(17) 11_565 2 ?
O1 Cd1 Cd1 124.42(15) 16 8_454 ?
O1 Cd1 O1 83.67(18) 11_565 16 ?
O1 Cd1 O2 53.1(2) 11_565 11_565 ?
O1 Cd1 O2 74.2(2) 16 11_565 ?
O2 Cd1 Cd1 85.32(14) 11_565 8_454 ?
O2 Cd1 Cd1 49.60(16) 10_665 8_454 ?
O2 Cd1 Cd1 115.58(16) 10_665 2 ?
O2 Cd1 Cd1 43.76(14) 11_565 2 ?
O2 Cd1 O1 79.2(2) 10_665 11_565 ?
O2 Cd1 O1 154.5(2) 10_665 16 ?
O2 Cd1 O2 80.45(13) 10_665 11_565 ?
C10 N1 Cd1 131.3(7) . 8_454 ?
C10 N1 N2 108.7(8) . . ?
N2 N1 Cd1 119.9(6) . 8_454 ?
C12 N2 Cd1 136.5(7) . . ?
C12 N2 N1 108.1(8) . . ?
N1 N2 Cd1 115.2(5) . . ?
C1 O1 Cd1 98.6(5) . 11 ?
C1 O1 Cd1 128.6(6) . 14 ?
Cd1 O1 Cd1 91.2(2) 11 14 ?
C1 O2 Cd1 88.3(5) . 11 ?
C1 O2 Cd1 130.7(6) . 12_655 ?
Cd1 O2 Cd1 86.6(2) 12_655 11 ?

_shelx_SHELXL_version_number     2014/7
_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_120707a
_audit_block_doi                 10.5517/ccdc.csd.cc1lssnt
_database_code_depnum_ccdc_archive 'CCDC 1483587'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H12 Cd N2 O2'
_chemical_formula_sum            'C13 H12 Cd N2 O2'
_chemical_formula_weight         340.65
_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 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   24.6108(3)
_cell_length_b                   24.6108(3)
_cell_length_c                   10.76785(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6522.00(17)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    3186
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.6687
_cell_measurement_theta_min      3.5889
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_preparation       
'Crystals of ROD-1 were pumped to remove crystalline solvent molecules under vacuum line at 373 K and then tested for CO2 adsorption at specified temperatures. After above mentioned examination, the crystal was selected to mount for single crystallography diffraction.'
_exptl_crystal_recrystallization_method MeOH
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6213
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.822
_diffrn_reflns_theta_min         3.592
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3052   19.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
  2 omega   27.00   77.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  -30.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega   48.00   76.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  -30.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega  101.00  164.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  111.0000  150.0000 63

#__ type_ start__ end____ width___ exp.time_
  5 omega   28.00  105.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563 -111.0000  -60.0000 77
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2806
_reflns_number_total             3172
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.033
_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)+(0.0320P)²+3.7090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0589
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C)
;
_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
C1 C 0.30380(9) 0.51572(10) 0.2792(2) 0.0185(5) Uani 1 1 d . . . . .
C2 C 0.35940(10) 0.54020(10) 0.2738(2) 0.0202(5) Uani 1 1 d . . . . .
C3 C 0.39957(11) 0.52490(12) 0.3565(3) 0.0347(7) Uani 1 1 d . . . . .
H3 H 0.3927 0.4979 0.4148 0.042 Uiso 1 1 calc R . . . .
C4 C 0.45025(11) 0.54975(14) 0.3526(3) 0.0398(8) Uani 1 1 d . . . . .
H4 H 0.4768 0.5398 0.4098 0.048 Uiso 1 1 calc R . . . .
C5 C 0.46174(10) 0.58940(10) 0.2642(3) 0.0265(6) Uani 1 1 d . . . . .
C6 C 0.42169(11) 0.60316(12) 0.1801(3) 0.0332(6) Uani 1 1 d . . . . .
H6 H 0.4291 0.6289 0.1191 0.040 Uiso 1 1 calc R . . . .
C7 C 0.37081(11) 0.57939(12) 0.1850(3) 0.0305(6) Uani 1 1 d . . . . .
H7 H 0.3442 0.5897 0.1285 0.037 Uiso 1 1 calc R . . . .
C8 C 0.51609(11) 0.61901(12) 0.2606(3) 0.0353(7) Uani 1 1 d . . . . .
H8A H 0.5211 0.6338 0.1779 0.042 Uiso 1 1 calc R . . . .
H8B H 0.5144 0.6494 0.3178 0.042 Uiso 1 1 calc R . . . .
C9 C 0.56527(10) 0.58529(10) 0.2928(3) 0.0252(5) Uani 1 1 d . . . . .
C10 C 0.60390(10) 0.59590(10) 0.3836(3) 0.0243(5) Uani 1 1 d . . . . .
C11 C 0.60589(13) 0.63977(13) 0.4795(3) 0.0405(7) Uani 1 1 d . . . . .
H11A H 0.6141 0.6738 0.4403 0.061 Uiso 1 1 calc GR . . . .
H11B H 0.6335 0.6314 0.5395 0.061 Uiso 1 1 calc GR . . . .
H11C H 0.5713 0.6422 0.5204 0.061 Uiso 1 1 calc GR . . . .
C12 C 0.58405(10) 0.53928(11) 0.2309(3) 0.0250(5) Uani 1 1 d . . . . .
C13 C 0.56062(13) 0.51021(13) 0.1212(3) 0.0401(7) Uani 1 1 d . . . . .
H13A H 0.5266 0.4940 0.1441 0.060 Uiso 1 1 calc GR . . . .
H13B H 0.5854 0.4824 0.0944 0.060 Uiso 1 1 calc GR . . . .
H13C H 0.5549 0.5356 0.0548 0.060 Uiso 1 1 calc GR . . . .
Cd1 Cd 0.22255(2) 0.55203(2) 0.03510(2) 0.01744(7) Uani 1 1 d . . . . .
N1 N 0.63119(8) 0.52310(8) 0.28170(19) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.64364(8) 0.55851(8) 0.37630(19) 0.0203(4) Uani 1 1 d . . . . .
O1 O 0.26372(7) 0.54178(7) 0.23507(15) 0.0198(3) Uani 1 1 d . . . . .
O2 O 0.29759(7) 0.46901(7) 0.32866(16) 0.0210(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.496(3) . ?
C1 O1 1.269(3) . ?
C1 O2 1.276(3) . ?
C2 C3 1.383(4) . ?
C2 C7 1.387(4) . ?
C3 C4 1.390(4) . ?
C4 C5 1.392(4) . ?
C5 C6 1.381(4) . ?
C5 C8 1.524(4) . ?
C6 C7 1.383(4) . ?
C8 C9 1.508(4) . ?
C9 C10 1.389(4) . ?
C9 C12 1.393(4) . ?
C10 C11 1.495(4) . ?
C10 N2 1.345(3) . ?
C12 C13 1.496(4) . ?
C12 N1 1.343(3) . ?
Cd1 Cd1 3.38210(13) 2 ?
Cd1 Cd1 3.38207(13) 8_454 ?
Cd1 N1 2.183(2) 14_565 ?
Cd1 N2 2.170(2) 15_455 ?
Cd1 O1 2.4105(17) 8_454 ?
Cd1 O1 2.3930(17) . ?
Cd1 O2 2.4978(17) 8_454 ?
Cd1 O2 2.3356(17) 7_554 ?
N1 Cd1 2.183(2) 16_655 ?
N1 N2 1.375(3) . ?
N2 Cd1 2.170(2) 15 ?
O1 Cd1 2.4106(17) 2 ?
O2 Cd1 2.3356(17) 7 ?
O2 Cd1 2.4978(17) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 119.5(2) . . ?
O1 C1 O2 121.2(2) . . ?
O2 C1 C2 119.3(2) . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 C7 119.3(2) . . ?
C7 C2 C1 119.5(2) . . ?
C2 C3 C4 120.2(3) . . ?
C3 C4 C5 120.7(3) . . ?
C4 C5 C8 122.1(3) . . ?
C6 C5 C4 118.4(2) . . ?
C6 C5 C8 119.5(2) . . ?
C5 C6 C7 121.2(3) . . ?
C6 C7 C2 120.2(3) . . ?
C9 C8 C5 115.8(2) . . ?
C10 C9 C8 127.4(3) . . ?
C10 C9 C12 105.2(2) . . ?
C12 C9 C8 127.2(3) . . ?
C9 C10 C11 130.1(2) . . ?
N2 C10 C9 109.1(2) . . ?
N2 C10 C11 120.7(2) . . ?
C9 C12 C13 129.7(2) . . ?
N1 C12 C9 109.4(2) . . ?
N1 C12 C13 120.9(3) . . ?
Cd1 Cd1 Cd1 129.312(4) 8_454 2 ?
N1 Cd1 Cd1 143.09(5) 14_565 2 ?
N1 Cd1 Cd1 62.80(5) 14_565 8_454 ?
N1 Cd1 O1 97.74(7) 14_565 . ?
N1 Cd1 O1 91.66(7) 14_565 8_454 ?
N1 Cd1 O2 145.16(7) 14_565 8_454 ?
N1 Cd1 O2 88.52(7) 14_565 7_554 ?
N2 Cd1 Cd1 151.74(5) 15_455 8_454 ?
N2 Cd1 Cd1 62.12(5) 15_455 2 ?
N2 Cd1 N1 126.84(8) 15_455 14_565 ?
N2 Cd1 O1 141.29(7) 15_455 8_454 ?
N2 Cd1 O1 89.49(7) 15_455 . ?
N2 Cd1 O2 87.61(7) 15_455 8_454 ?
N2 Cd1 O2 104.17(7) 15_455 7_554 ?
O1 Cd1 Cd1 85.19(4) 8_454 2 ?
O1 Cd1 Cd1 116.90(4) . 8_454 ?
O1 Cd1 Cd1 45.03(4) 8_454 8_454 ?
O1 Cd1 Cd1 45.46(4) . 2 ?
O1 Cd1 O1 80.28(4) . 8_454 ?
O1 Cd1 O2 53.69(6) 8_454 8_454 ?
O1 Cd1 O2 75.07(6) . 8_454 ?
O2 Cd1 Cd1 126.26(4) 7_554 2 ?
O2 Cd1 Cd1 43.66(4) 8_454 2 ?
O2 Cd1 Cd1 89.66(4) 8_454 8_454 ?
O2 Cd1 Cd1 47.59(4) 7_554 8_454 ?
O2 Cd1 O1 77.79(6) 7_554 8_454 ?
O2 Cd1 O1 157.35(6) 7_554 . ?
O2 Cd1 O2 87.35(4) 7_554 8_454 ?
C12 N1 Cd1 133.22(18) . 16_655 ?
C12 N1 N2 107.9(2) . . ?
N2 N1 Cd1 115.93(14) . 16_655 ?
C10 N2 Cd1 132.49(18) . 15 ?
C10 N2 N1 108.3(2) . . ?
N1 N2 Cd1 118.60(14) . 15 ?
C1 O1 Cd1 136.01(15) . . ?
C1 O1 Cd1 94.64(14) . 2 ?
Cd1 O1 Cd1 89.51(5) . 2 ?
C1 O2 Cd1 90.45(14) . 2 ?
C1 O2 Cd1 128.47(15) . 7 ?
Cd1 O2 Cd1 88.75(6) 7 2 ?

_shelx_SHELXL_version_number     2014/7
_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_120707b
_audit_block_doi                 10.5517/ccdc.csd.cc1lsspv
_database_code_depnum_ccdc_archive 'CCDC 1483588'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H12 Cd N2 O2'
_chemical_formula_sum            'C13 H12 Cd N2 O2'
_chemical_formula_weight         340.65
_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 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   24.0290(5)
_cell_length_b                   24.0290(5)
_cell_length_c                   10.5501(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6091.5(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.7633
_cell_measurement_theta_min      3.6759
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_preparation       
'Crystals of ROD-1 were pumped to remove crystalline solvent molecules under vacuum line at 373 K and then tested for N2 adsorption at specified temperatures. After above mentioned examination, the crystal was selected to mount for single crystallography diffraction.'
_exptl_crystal_recrystallization_method MeOH
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6144
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.917
_diffrn_reflns_theta_min         3.679
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -57.00   35.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3052   77.0000   60.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega   21.00   49.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3052 -125.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega   28.00  114.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563 -111.0000  -30.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega   37.00   63.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  -30.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   47.00   73.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  -15.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  107.00  166.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  -15.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
  7 omega   28.00   66.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  -30.0000  -30.0000 38
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2599
_reflns_number_total             2973
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+13.6416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0763
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C)
;
_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
C1 C 0.30120(14) 0.52205(14) 0.3010(3) 0.0255(7) Uani 1 1 d . . . . .
C2 C 0.35638(14) 0.55030(15) 0.3129(3) 0.0282(7) Uani 1 1 d . . . . .
C3 C 0.39725(15) 0.53018(16) 0.3941(4) 0.0327(8) Uani 1 1 d . . . . .
H3 H 0.3909 0.4970 0.4408 0.039 Uiso 1 1 calc R . . . .
C4 C 0.44728(15) 0.55830(17) 0.4073(4) 0.0374(8) Uani 1 1 d . . . . .
H4 H 0.4745 0.5446 0.4645 0.045 Uiso 1 1 calc R . . . .
C5 C 0.45810(14) 0.60597(15) 0.3383(4) 0.0349(8) Uani 1 1 d . . . . .
C6 C 0.41752(18) 0.62506(18) 0.2562(5) 0.0512(12) Uani 1 1 d . . . . .
H6 H 0.4244 0.6575 0.2073 0.061 Uiso 1 1 calc R . . . .
C7 C 0.36682(18) 0.59774(19) 0.2438(5) 0.0480(11) Uani 1 1 d . . . . .
H7 H 0.3394 0.6118 0.1876 0.058 Uiso 1 1 calc R . . . .
C8 C 0.51225(16) 0.63764(17) 0.3523(5) 0.0439(10) Uani 1 1 d . . . . .
H8A H 0.5146 0.6653 0.2830 0.053 Uiso 1 1 calc R . . . .
H8B H 0.5111 0.6585 0.4333 0.053 Uiso 1 1 calc R . . . .
C9 C 0.56395(15) 0.60314(15) 0.3505(4) 0.0321(8) Uani 1 1 d . . . . .
C10 C 0.57771(14) 0.55876(15) 0.2700(3) 0.0303(7) Uani 1 1 d . . . . .
C11 C 0.54448(17) 0.53105(18) 0.1688(4) 0.0419(9) Uani 1 1 d . . . . .
H11A H 0.5152 0.5083 0.2077 0.063 Uiso 1 1 calc GR . . . .
H11B H 0.5689 0.5072 0.1179 0.063 Uiso 1 1 calc GR . . . .
H11C H 0.5275 0.5594 0.1143 0.063 Uiso 1 1 calc GR . . . .
C12 C 0.61120(15) 0.61132(15) 0.4239(4) 0.0315(7) Uani 1 1 d . . . . .
C13 C 0.62181(19) 0.6521(2) 0.5287(5) 0.0521(12) Uani 1 1 d . . . . .
H13A H 0.6296 0.6889 0.4924 0.078 Uiso 1 1 calc GR . . . .
H13B H 0.6539 0.6398 0.5788 0.078 Uiso 1 1 calc GR . . . .
H13C H 0.5889 0.6544 0.5834 0.078 Uiso 1 1 calc GR . . . .
Cd1 Cd 0.23413(2) 0.56038(2) 0.03891(2) 0.02419(9) Uani 1 1 d . . . . .
N1 N 0.65101(12) 0.57448(12) 0.3894(3) 0.0277(6) Uani 1 1 d . . . . .
N2 N 0.63012(11) 0.54217(11) 0.2950(3) 0.0251(6) Uani 1 1 d . . . . .
O1 O 0.26037(10) 0.54987(10) 0.2543(2) 0.0266(5) Uani 1 1 d . . . . .
O2 O 0.29460(10) 0.47286(10) 0.3403(2) 0.0277(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.495(5) . ?
C1 O1 1.286(4) . ?
C1 O2 1.262(4) . ?
C2 C3 1.390(5) . ?
C2 C7 1.376(6) . ?
C3 C4 1.386(5) . ?
C4 C5 1.382(6) . ?
C5 C6 1.382(6) . ?
C5 C8 1.515(5) . ?
C6 C7 1.390(6) . ?
C8 C9 1.494(5) . ?
C9 C10 1.402(5) . ?
C9 C12 1.388(5) . ?
C10 C11 1.490(5) . ?
C10 N2 1.347(4) . ?
C12 C13 1.500(6) . ?
C12 N1 1.353(4) . ?
Cd1 Cd1 3.3848(2) 8_454 ?
Cd1 Cd1 3.3848(2) 2 ?
Cd1 N1 2.162(3) 15_455 ?
Cd1 N2 2.185(3) 14_565 ?
Cd1 O1 2.349(2) 8_454 ?
Cd1 O1 2.371(2) . ?
Cd1 O2 2.346(2) 7_554 ?
Cd1 O2 2.594(2) 8_454 ?
N1 Cd1 2.162(3) 15 ?
N1 N2 1.359(4) . ?
N2 Cd1 2.185(3) 16_655 ?
O1 Cd1 2.349(2) 2 ?
O2 Cd1 2.346(2) 7 ?
O2 Cd1 2.594(2) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 118.2(3) . . ?
O2 C1 C2 120.6(3) . . ?
O2 C1 O1 121.1(3) . . ?
C3 C2 C1 121.4(3) . . ?
C7 C2 C1 119.6(3) . . ?
C7 C2 C3 119.0(3) . . ?
C4 C3 C2 120.3(3) . . ?
C5 C4 C3 121.0(3) . . ?
C4 C5 C6 118.2(3) . . ?
C4 C5 C8 121.8(4) . . ?
C6 C5 C8 120.0(4) . . ?
C5 C6 C7 121.4(4) . . ?
C2 C7 C6 120.1(4) . . ?
C9 C8 C5 115.7(3) . . ?
C10 C9 C8 128.8(4) . . ?
C12 C9 C8 126.5(4) . . ?
C12 C9 C10 104.6(3) . . ?
C9 C10 C11 130.3(3) . . ?
N2 C10 C9 109.1(3) . . ?
N2 C10 C11 120.6(3) . . ?
C9 C12 C13 130.0(3) . . ?
N1 C12 C9 109.6(3) . . ?
N1 C12 C13 120.4(3) . . ?
Cd1 Cd1 Cd1 127.387(5) 2 8_454 ?
N1 Cd1 Cd1 145.28(8) 15_455 8_454 ?
N1 Cd1 Cd1 61.35(8) 15_455 2 ?
N1 Cd1 N2 128.96(11) 15_455 14_565 ?
N1 Cd1 O1 142.09(10) 15_455 8_454 ?
N1 Cd1 O1 85.83(10) 15_455 . ?
N1 Cd1 O2 95.39(10) 15_455 7_554 ?
N1 Cd1 O2 89.02(9) 15_455 8_454 ?
N2 Cd1 Cd1 150.65(7) 14_565 2 ?
N2 Cd1 Cd1 62.97(7) 14_565 8_454 ?
N2 Cd1 O1 106.74(9) 14_565 . ?
N2 Cd1 O1 88.92(9) 14_565 8_454 ?
N2 Cd1 O2 92.79(9) 14_565 7_554 ?
N2 Cd1 O2 141.96(9) 14_565 8_454 ?
O1 Cd1 Cd1 86.68(6) 8_454 2 ?
O1 Cd1 Cd1 124.68(6) . 8_454 ?
O1 Cd1 Cd1 44.45(6) 8_454 8_454 ?
O1 Cd1 Cd1 43.93(6) . 2 ?
O1 Cd1 O1 83.87(6) 8_454 . ?
O1 Cd1 O2 53.06(8) 8_454 8_454 ?
O1 Cd1 O2 73.98(8) . 8_454 ?
O2 Cd1 Cd1 43.77(5) 8_454 2 ?
O2 Cd1 Cd1 114.75(6) 7_554 2 ?
O2 Cd1 Cd1 49.89(6) 7_554 8_454 ?
O2 Cd1 Cd1 84.96(5) 8_454 8_454 ?
O2 Cd1 O1 79.19(8) 7_554 8_454 ?
O2 Cd1 O1 153.85(8) 7_554 . ?
O2 Cd1 O2 79.92(5) 7_554 8_454 ?
C12 N1 Cd1 131.4(2) . 15 ?
C12 N1 N2 108.0(3) . . ?
N2 N1 Cd1 120.5(2) . 15 ?
C10 N2 Cd1 136.2(2) . 16_655 ?
C10 N2 N1 108.6(3) . . ?
N1 N2 Cd1 114.8(2) . 16_655 ?
C1 O1 Cd1 98.21(19) . 2 ?
C1 O1 Cd1 128.7(2) . . ?
Cd1 O1 Cd1 91.62(8) 2 . ?
C1 O2 Cd1 87.48(19) . 2 ?
C1 O2 Cd1 130.4(2) . 7 ?
Cd1 O2 Cd1 86.34(7) 7 2 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
