# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_3cdbtrbbtc_sq
_database_code_depnum_ccdc_archive 'CCDC 1554828'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-03-30
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 Cd3 N6 O12'
_chemical_formula_sum            'C30 H18 Cd3 N6 O12'
_chemical_formula_weight         991.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.622(3)
_cell_length_b                   16.126(3)
_cell_length_c                   18.280(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.949(3)
_cell_angle_gamma                90
_cell_volume                     3774.5(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6925
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.5049
_cell_measurement_theta_min      3.1821
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.422
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7360
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_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    1.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8322
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.594
_diffrn_reflns_theta_min         3.182
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 35.0219
	          2theta: -19.8713
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             4419
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0157
_diffrn_orient_matrix_UB_12      0.0666
_diffrn_orient_matrix_UB_13      -0.0377
_diffrn_orient_matrix_UB_21      0.0604
_diffrn_orient_matrix_UB_22      0.0140
_diffrn_orient_matrix_UB_23      -0.0004
_diffrn_orient_matrix_UB_31      0.0016
_diffrn_orient_matrix_UB_32      -0.0088
_diffrn_orient_matrix_UB_33      -0.0575
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3286
_reflns_number_total             3909
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         1.424
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.078
_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)+(0.0499P)²+4.1277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1064
_refine_special_details          SQUEEZE
_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:
 C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.16921(3) 0.750000 0.02295(14) Uani 1 2 d S T P . .
Cd2 Cd 0.56006(3) 0.10100(2) 0.57044(2) 0.02992(13) Uani 1 1 d . . . . .
O1 O 0.5785(3) 0.0649(2) 0.70104(18) 0.0297(8) Uani 1 1 d . . . . .
O2 O 0.6714(3) -0.0006(2) 0.6424(2) 0.0411(10) Uani 1 1 d . . . . .
O3 O 0.5537(3) -0.0637(3) 0.9470(2) 0.0503(11) Uani 1 1 d . . . . .
O4 O 0.6881(4) -0.1364(3) 1.0171(2) 0.0578(12) Uani 1 1 d . . . . .
O5 O 0.9192(3) -0.2664(2) 0.8878(2) 0.0388(9) Uani 1 1 d . . . . .
O6 O 0.8866(4) -0.2392(2) 0.7623(2) 0.0517(11) Uani 1 1 d . . . . .
N1 N 0.3705(3) 0.1552(3) 0.6209(2) 0.0331(10) Uani 1 1 d . . . . .
N2 N 0.3911(4) 0.1238(3) 0.5575(2) 0.0365(10) Uani 1 1 d . . . . .
N3 N 0.2247(4) 0.1436(3) 0.5242(3) 0.0441(12) Uani 1 1 d . . . . .
C1 C 0.0546(5) 0.0692(4) 0.4893(4) 0.0559(18) Uani 1 1 d . . . . .
C2 C 0.0759(8) -0.0085(6) 0.4688(7) 0.113(4) Uani 1 1 d . . . . .
H2 H 0.128373 -0.016236 0.447686 0.136 Uiso 1 1 calc R . . . .
C3 C -0.0184(9) 0.0761(6) 0.5202(7) 0.114(4) Uani 1 1 d . . . . .
H3 H -0.032694 0.128296 0.535673 0.137 Uiso 1 1 calc R . . . .
C4 C 0.1117(5) 0.1455(5) 0.4771(5) 0.071(2) Uani 1 1 d . . . . .
H4A H 0.103810 0.149711 0.422435 0.085 Uiso 1 1 calc R . . . .
H4B H 0.080306 0.194323 0.490873 0.085 Uiso 1 1 calc R . . . .
C5 C 0.2697(5) 0.1665(3) 0.5982(3) 0.0432(14) Uani 1 1 d . . . . .
H5 H 0.234075 0.187617 0.629447 0.052 Uiso 1 1 calc R . . . .
C6 C 0.3027(5) 0.1171(4) 0.5003(3) 0.0439(14) Uani 1 1 d . . . . .
H6 H 0.294709 0.097122 0.450882 0.053 Uiso 1 1 calc R . . . .
C7 C 0.6812(4) -0.0509(3) 0.7665(3) 0.0287(11) Uani 1 1 d . . . . .
C8 C 0.6415(4) -0.0487(3) 0.8277(3) 0.0287(11) Uani 1 1 d . . . . .
H8 H 0.589905 -0.010596 0.827075 0.034 Uiso 1 1 calc R . . . .
C9 C 0.6796(4) -0.1037(3) 0.8892(3) 0.0310(12) Uani 1 1 d . . . . .
C10 C 0.7557(4) -0.1602(3) 0.8895(3) 0.0331(12) Uani 1 1 d . . . . .
H10 H 0.782504 -0.195846 0.931617 0.040 Uiso 1 1 calc R . . . .
C11 C 0.7930(4) -0.1643(3) 0.8275(3) 0.0307(11) Uani 1 1 d . . . . .
C12 C 0.7562(4) -0.1086(3) 0.7665(3) 0.0312(11) Uani 1 1 d . . . . .
H12 H 0.781979 -0.110084 0.725526 0.037 Uiso 1 1 calc R . . . .
C13 C 0.6427(4) 0.0081(3) 0.7000(3) 0.0269(10) Uani 1 1 d . . . . .
C14 C 0.6374(5) -0.1013(3) 0.9549(3) 0.0325(12) Uani 1 1 d . . . . .
C15 C 0.8724(4) -0.2287(3) 0.8261(3) 0.0310(11) 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
Cd1 O1 2.330(3) . ?
Cd1 O1 2.330(3) 2_656 ?
Cd1 O6 2.203(4) 3_455 ?
Cd1 O6 2.203(4) 4_656 ?
Cd1 N1 2.428(4) 2_656 ?
Cd1 N1 2.428(4) . ?
Cd2 O1 2.386(3) . ?
Cd2 O2 2.314(4) . ?
Cd2 O3 2.308(3) 6 ?
Cd2 O4 2.340(4) 6 ?
Cd2 O5 2.255(3) 4_656 ?
Cd2 N2 2.263(5) . ?
Cd2 C13 2.703(5) . ?
Cd2 C14 2.663(5) 6 ?
O1 C13 1.270(6) . ?
O2 C13 1.251(5) . ?
O3 C14 1.255(7) . ?
O4 C14 1.246(6) . ?
O5 C15 1.248(6) . ?
O6 C15 1.258(6) . ?
N1 N2 1.378(6) . ?
N1 C5 1.305(7) . ?
N2 C6 1.302(7) . ?
N3 C4 1.485(7) . ?
N3 C5 1.334(7) . ?
N3 C6 1.349(8) . ?
C1 C2 1.366(11) . ?
C1 C3 1.305(11) . ?
C1 C4 1.513(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(12) 5_556 ?
C3 H3 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.399(6) . ?
C7 C12 1.382(6) . ?
C7 C13 1.490(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(6) . ?
C9 C10 1.379(7) . ?
C9 C14 1.499(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(7) . ?
C11 C12 1.385(7) . ?
C11 C15 1.505(7) . ?
C12 H12 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 O1 87.55(17) 2_656 . ?
O1 Cd1 N1 91.70(13) 2_656 . ?
O1 Cd1 N1 80.57(13) . . ?
O1 Cd1 N1 80.57(13) 2_656 2_656 ?
O1 Cd1 N1 91.71(13) . 2_656 ?
O6 Cd1 O1 162.34(14) 4_656 2_656 ?
O6 Cd1 O1 162.34(14) 3_455 . ?
O6 Cd1 O1 90.86(15) 3_455 2_656 ?
O6 Cd1 O1 90.86(14) 4_656 . ?
O6 Cd1 O6 95.8(2) 4_656 3_455 ?
O6 Cd1 N1 81.90(15) 4_656 2_656 ?
O6 Cd1 N1 105.39(14) 4_656 . ?
O6 Cd1 N1 81.90(15) 3_455 . ?
O6 Cd1 N1 105.39(14) 3_455 2_656 ?
N1 Cd1 N1 169.3(2) 2_656 . ?
O1 Cd2 C13 28.04(12) . . ?
O1 Cd2 C14 149.19(15) . 6 ?
O2 Cd2 O1 55.50(11) . . ?
O2 Cd2 O4 88.39(16) . 6 ?
O2 Cd2 C13 27.51(13) . . ?
O2 Cd2 C14 95.26(14) . 6 ?
O3 Cd2 O1 150.53(14) 6 . ?
O3 Cd2 O2 99.76(15) 6 . ?
O3 Cd2 O4 56.00(14) 6 6 ?
O3 Cd2 C13 125.31(16) 6 . ?
O3 Cd2 C14 28.11(15) 6 6 ?
O4 Cd2 O1 129.58(14) 6 . ?
O4 Cd2 C13 110.70(16) 6 . ?
O4 Cd2 C14 27.91(15) 6 6 ?
O5 Cd2 O1 86.26(12) 4_656 . ?
O5 Cd2 O2 119.80(13) 4_656 . ?
O5 Cd2 O3 122.43(15) 4_656 6 ?
O5 Cd2 O4 83.39(15) 4_656 6 ?
O5 Cd2 N2 83.48(15) 4_656 . ?
O5 Cd2 C13 105.21(14) 4_656 . ?
O5 Cd2 C14 103.24(14) 4_656 6 ?
N2 Cd2 O1 84.29(13) . . ?
N2 Cd2 O2 128.39(15) . . ?
N2 Cd2 O3 104.07(16) . 6 ?
N2 Cd2 O4 142.47(17) . 6 ?
N2 Cd2 C13 106.65(15) . . ?
N2 Cd2 C14 125.51(16) . 6 ?
C14 Cd2 C13 122.47(16) 6 . ?
Cd1 O1 Cd2 107.60(12) . . ?
C13 O1 Cd1 159.1(3) . . ?
C13 O1 Cd2 90.0(3) . . ?
C13 O2 Cd2 93.8(3) . . ?
C14 O3 Cd2 91.8(3) . 6_556 ?
C14 O4 Cd2 90.6(3) . 6_556 ?
C15 O5 Cd2 137.3(3) . 4_646 ?
C15 O6 Cd1 121.4(3) . 3_545 ?
N2 N1 Cd1 124.2(3) . . ?
C5 N1 Cd1 129.2(4) . . ?
C5 N1 N2 106.2(4) . . ?
N1 N2 Cd2 117.6(3) . . ?
C6 N2 Cd2 134.3(4) . . ?
C6 N2 N1 108.0(5) . . ?
C5 N3 C4 127.5(6) . . ?
C5 N3 C6 106.0(5) . . ?
C6 N3 C4 126.4(6) . . ?
C2 C1 C4 122.5(8) . . ?
C3 C1 C2 117.5(7) . . ?
C3 C1 C4 120.1(8) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(9) . 5_556 ?
C3 C2 H2 120.2 5_556 . ?
C1 C3 C2 122.9(9) . 5_556 ?
C1 C3 H3 118.6 . . ?
C2 C3 H3 118.6 5_556 . ?
N3 C4 C1 112.4(5) . . ?
N3 C4 H4A 109.1 . . ?
N3 C4 H4B 109.1 . . ?
C1 C4 H4A 109.1 . . ?
C1 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 N3 110.7(5) . . ?
N1 C5 H5 124.7 . . ?
N3 C5 H5 124.7 . . ?
N2 C6 N3 109.2(5) . . ?
N2 C6 H6 125.4 . . ?
N3 C6 H6 125.4 . . ?
C8 C7 C13 120.7(4) . . ?
C12 C7 C8 120.3(4) . . ?
C12 C7 C13 119.0(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C14 119.6(4) . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 C14 120.4(4) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.7(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C15 120.7(4) . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 C15 119.9(4) . . ?
C7 C12 C11 120.1(4) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
O1 C13 Cd2 62.0(2) . . ?
O1 C13 C7 120.0(4) . . ?
O2 C13 Cd2 58.7(2) . . ?
O2 C13 O1 120.5(4) . . ?
O2 C13 C7 119.4(4) . . ?
C7 C13 Cd2 173.6(4) . . ?
O3 C14 Cd2 60.1(3) . 6_556 ?
O3 C14 C9 120.1(5) . . ?
O4 C14 Cd2 61.5(3) . 6_556 ?
O4 C14 O3 121.5(5) . . ?
O4 C14 C9 118.4(5) . . ?
C9 C14 Cd2 178.4(4) . 6_556 ?
O5 C15 O6 125.4(5) . . ?
O5 C15 C11 118.0(4) . . ?
O6 C15 C11 116.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C13 Cd2 -148.0(9) . . . . ?
Cd1 O1 C13 O2 -143.5(7) . . . . ?
Cd1 O1 C13 C7 38.9(12) . . . . ?
Cd1 O6 C15 O5 0.6(8) 3_545 . . . ?
Cd1 O6 C15 C11 180.0(3) 3_545 . . . ?
Cd1 N1 N2 Cd2 -9.1(5) . . . . ?
Cd1 N1 N2 C6 173.4(4) . . . . ?
Cd1 N1 C5 N3 -173.1(3) . . . . ?
Cd2 O1 C13 O2 4.5(5) . . . . ?
Cd2 O1 C13 C7 -173.1(4) . . . . ?
Cd2 O2 C13 O1 -4.6(5) . . . . ?
Cd2 O2 C13 C7 173.0(4) . . . . ?
Cd2 O3 C14 O4 -2.7(6) 6_556 . . . ?
Cd2 O3 C14 C9 178.2(4) 6_556 . . . ?
Cd2 O4 C14 O3 2.7(6) 6_556 . . . ?
Cd2 O4 C14 C9 -178.2(4) 6_556 . . . ?
Cd2 O5 C15 O6 -59.4(8) 4_646 . . . ?
Cd2 O5 C15 C11 121.2(5) 4_646 . . . ?
Cd2 N2 C6 N3 -176.6(4) . . . . ?
N1 N2 C6 N3 0.4(6) . . . . ?
N2 N1 C5 N3 0.4(6) . . . . ?
C2 C1 C3 C2 -1.5(19) . . . 5_556 ?
C2 C1 C4 N3 -64.2(11) . . . . ?
C3 C1 C2 C3 1.5(19) . . . 5_556 ?
C3 C1 C4 N3 116.0(9) . . . . ?
C4 N3 C5 N1 179.0(5) . . . . ?
C4 N3 C6 N2 -179.3(5) . . . . ?
C4 C1 C2 C3 -178.3(9) . . . 5_556 ?
C4 C1 C3 C2 178.3(10) . . . 5_556 ?
C5 N1 N2 Cd2 177.1(3) . . . . ?
C5 N1 N2 C6 -0.5(6) . . . . ?
C5 N3 C4 C1 -84.1(9) . . . . ?
C5 N3 C6 N2 -0.1(6) . . . . ?
C6 N3 C4 C1 95.0(8) . . . . ?
C6 N3 C5 N1 -0.2(6) . . . . ?
C7 C8 C9 C10 -0.2(8) . . . . ?
C7 C8 C9 C14 179.8(5) . . . . ?
C8 C7 C12 C11 -0.4(8) . . . . ?
C8 C7 C13 O1 4.9(8) . . . . ?
C8 C7 C13 O2 -172.7(5) . . . . ?
C8 C9 C10 C11 -1.9(8) . . . . ?
C8 C9 C14 O3 15.8(8) . . . . ?
C8 C9 C14 O4 -163.4(5) . . . . ?
C9 C10 C11 C12 2.8(8) . . . . ?
C9 C10 C11 C15 -177.1(5) . . . . ?
C10 C9 C14 O3 -164.2(5) . . . . ?
C10 C9 C14 O4 16.7(8) . . . . ?
C10 C11 C12 C7 -1.7(8) . . . . ?
C10 C11 C15 O5 -14.3(8) . . . . ?
C10 C11 C15 O6 166.3(5) . . . . ?
C12 C7 C8 C9 1.4(8) . . . . ?
C12 C7 C13 O1 -175.7(5) . . . . ?
C12 C7 C13 O2 6.7(8) . . . . ?
C12 C11 C15 O5 165.8(5) . . . . ?
C12 C11 C15 O6 -13.6(8) . . . . ?
C13 C7 C8 C9 -179.3(5) . . . . ?
C13 C7 C12 C11 -179.8(5) . . . . ?
C14 C9 C10 C11 178.1(5) . . . . ?
C15 C11 C12 C7 178.3(5) . . . . ?

_shelx_SHELXL_version_number     2016/6
_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_8cdbtrbbpdc2
_database_code_depnum_ccdc_archive 'CCDC 1554833'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2016-12-05
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C52 H40 Cd2 N12 O8), 0.5(O2)'
_chemical_formula_sum            'C26 H22 Cd N6 O5'
_chemical_formula_weight         610.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.934(2)
_cell_length_b                   16.586(3)
_cell_length_c                   10.0901(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2499.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5663
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      3.3943
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.655
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7639
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_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    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5795
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         3.460
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 98.8000
_diffrn_measured_fraction_theta_max 27.4778
_diffrn_measurement_details      
;
scan:
	Number of images: 230
	           Slice: -55.0000 - 60.0000
	     Image width: 0.5000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 35.0486
	          2theta: -19.9199
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             3198
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0031
_diffrn_orient_matrix_UB_12      -0.0921
_diffrn_orient_matrix_UB_13      -0.0364
_diffrn_orient_matrix_UB_21      0.0160
_diffrn_orient_matrix_UB_22      0.0244
_diffrn_orient_matrix_UB_23      -0.0603
_diffrn_orient_matrix_UB_31      0.0585
_diffrn_orient_matrix_UB_32      -0.0036
_diffrn_orient_matrix_UB_33      0.0140
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1753
_reflns_number_total             2165
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2165
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0734
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O3(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
;
_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 0.5000 0.52733(2) 0.7500 0.02624(12) Uani 1 2 d S T P . .
O1 O 0.52984(12) 0.43500(10) 0.58724(16) 0.0320(4) Uani 1 1 d . . . . .
O2 O 0.47180(14) 0.37404(11) 0.40986(16) 0.0394(5) Uani 1 1 d . . . . .
N1 N 0.65219(16) 0.53816(13) 0.7887(2) 0.0369(6) Uani 1 1 d . . . . .
N2 N 0.71728(17) 0.53707(14) 0.6916(2) 0.0421(6) Uani 1 1 d . . . . .
N3 N 0.77653(13) 0.57386(13) 0.8808(2) 0.0341(5) Uani 1 1 d . . . . .
C1 C 0.68880(17) 0.55974(16) 0.8994(3) 0.0365(6) Uani 1 1 d . . . . .
H1 H 0.6589 0.5647 0.9799 0.044 Uiso 1 1 calc R . . . .
C2 C 0.7908(2) 0.55947(19) 0.7515(2) 0.0407(7) Uani 1 1 d . . . . .
H2 H 0.8461 0.5648 0.7098 0.049 Uiso 1 1 calc R . . . .
C3 C 0.84149(17) 0.60114(16) 0.9807(3) 0.0430(7) Uani 1 1 d . . . . .
H3A H 0.8126 0.6025 1.0667 0.052 Uiso 1 1 calc R . . . .
H3B H 0.8604 0.6556 0.9594 0.052 Uiso 1 1 calc R . . . .
C4 C 0.92303(17) 0.54729(15) 0.9882(3) 0.0332(6) Uani 1 1 d . . . . .
C5 C 0.92360(19) 0.46852(16) 0.9451(3) 0.0451(8) Uani 1 1 d . . . . .
H5 H 0.8722 0.4465 0.9075 0.054 Uiso 1 1 calc R . . . .
C6 C 1.00001(16) 0.57810(17) 1.0429(3) 0.0400(7) Uani 1 1 d . . . . .
H6 H 1.0008 0.6312 1.0724 0.048 Uiso 1 1 calc R . . . .
C7 C 0.47827(17) 0.38473(15) 0.5328(3) 0.0291(6) Uani 1 1 d . . . . .
C8 C 0.41808(17) 0.33600(14) 0.6213(2) 0.0302(6) Uani 1 1 d . . . . .
C9 C 0.32651(19) 0.33419(15) 0.5941(3) 0.0401(7) Uani 1 1 d . . . . .
H9 H 0.3050 0.3587 0.5175 0.048 Uiso 1 1 calc R . . . .
C10 C 0.2671(2) 0.29659(18) 0.6793(3) 0.0501(8) Uani 1 1 d . . . . .
H10 H 0.2061 0.2964 0.6612 0.060 Uiso 1 1 calc R . . . .
C11 C 0.3001(2) 0.25933(18) 0.7919(3) 0.0530(8) Uani 1 1 d . . . . .
H11 H 0.2608 0.2342 0.8502 0.064 Uiso 1 1 calc R . . . .
C12 C 0.3900(2) 0.25907(16) 0.8182(3) 0.0454(7) Uani 1 1 d . . . . .
H12 H 0.4108 0.2324 0.8932 0.054 Uiso 1 1 calc R . . . .
C13 C 0.4514(2) 0.29774(15) 0.7355(2) 0.0318(6) Uani 1 1 d . . . . .
O3 O 0.4645(4) 0.2410(3) 0.2441(6) 0.077(2) Uani 0.5 1 d . U . A 1


_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 2.2892(17) . ?
Cd1 O1 2.2892(17) 3_656 ?
Cd1 O2 2.3357(17) 5_666 ?
Cd1 O2 2.3357(17) 7_566 ?
Cd1 N1 2.313(2) . ?
Cd1 N1 2.313(2) 3_656 ?
O1 C7 1.261(3) . ?
O2 Cd1 2.3357(17) 5_666 ?
O2 C7 1.257(3) . ?
N1 N2 1.380(4) . ?
N1 C1 1.294(3) . ?
N2 C2 1.307(4) . ?
N3 C1 1.344(3) . ?
N3 C2 1.343(3) . ?
N3 C3 1.470(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.512(3) . ?
C4 C5 1.377(4) . ?
C4 C6 1.374(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(3) 5_767 ?
C6 C5 1.383(3) 5_767 ?
C6 H6 0.9300 . ?
C7 C8 1.503(3) . ?
C8 C9 1.395(3) . ?
C8 C13 1.406(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.368(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.396(4) . ?
C13 C13 1.482(6) 3_656 ?
O3 O3 1.068(12) 3_655 ?

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 O1 96.03(8) . 3_656 ?
O1 Cd1 O2 86.45(7) . 5_666 ?
O1 Cd1 O2 177.49(6) 3_656 5_666 ?
O1 Cd1 O2 177.49(6) . 7_566 ?
O1 Cd1 O2 86.45(7) 3_656 7_566 ?
O1 Cd1 N1 88.96(8) . . ?
O1 Cd1 N1 97.00(7) . 3_656 ?
O1 Cd1 N1 88.96(8) 3_656 3_656 ?
O1 Cd1 N1 97.00(7) 3_656 . ?
O2 Cd1 O2 91.08(9) 7_566 5_666 ?
N1 Cd1 O2 90.35(8) 3_656 5_666 ?
N1 Cd1 O2 83.41(8) 3_656 7_566 ?
N1 Cd1 O2 90.35(8) . 7_566 ?
N1 Cd1 O2 83.41(8) . 5_666 ?
N1 Cd1 N1 171.09(11) . 3_656 ?
C7 O1 Cd1 129.50(16) . . ?
C7 O2 Cd1 124.67(17) . 5_666 ?
N2 N1 Cd1 124.81(19) . . ?
C1 N1 Cd1 125.6(2) . . ?
C1 N1 N2 108.6(2) . . ?
C2 N2 N1 105.0(2) . . ?
C1 N3 C3 126.9(2) . . ?
C2 N3 C1 105.1(2) . . ?
C2 N3 C3 128.0(2) . . ?
N1 C1 N3 109.8(2) . . ?
N1 C1 H1 125.1 . . ?
N3 C1 H1 125.1 . . ?
N2 C2 N3 111.5(3) . . ?
N2 C2 H2 124.3 . . ?
N3 C2 H2 124.3 . . ?
N3 C3 H3A 109.1 . . ?
N3 C3 H3B 109.1 . . ?
N3 C3 C4 112.6(2) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C5 C4 C3 123.3(2) . . ?
C6 C4 C3 118.3(2) . . ?
C6 C4 C5 118.3(2) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(2) . 5_767 ?
C6 C5 H5 119.8 5_767 . ?
C4 C6 C5 121.2(3) . 5_767 ?
C4 C6 H6 119.4 . . ?
C5 C6 H6 119.4 5_767 . ?
O1 C7 C8 117.5(2) . . ?
O2 C7 O1 124.8(2) . . ?
O2 C7 C8 117.7(2) . . ?
C9 C8 C7 118.7(2) . . ?
C9 C8 C13 119.9(2) . . ?
C13 C8 C7 121.2(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.9(3) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C8 C13 C13 120.6(3) . 3_656 ?
C12 C13 C8 117.7(3) . . ?
C12 C13 C13 121.7(2) . 3_656 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O1 0.93 2.21 3.039(3) 147.8 7_566

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C7 O2 132.1(2) . . . . ?
Cd1 O1 C7 C8 -45.9(3) . . . . ?
Cd1 O2 C7 O1 -27.9(4) 5_666 . . . ?
Cd1 O2 C7 C8 149.98(17) 5_666 . . . ?
Cd1 N1 N2 C2 168.62(18) . . . . ?
Cd1 N1 C1 N3 -168.76(15) . . . . ?
O1 C7 C8 C9 127.8(2) . . . . ?
O1 C7 C8 C13 -47.4(3) . . . . ?
O2 C7 C8 C9 -50.3(3) . . . . ?
O2 C7 C8 C13 134.5(2) . . . . ?
N1 N2 C2 N3 0.7(3) . . . . ?
N2 N1 C1 N3 0.4(3) . . . . ?
N3 C3 C4 C5 -21.9(4) . . . . ?
N3 C3 C4 C6 159.2(2) . . . . ?
C1 N1 N2 C2 -0.6(3) . . . . ?
C1 N3 C2 N2 -0.4(3) . . . . ?
C1 N3 C3 C4 127.0(3) . . . . ?
C2 N3 C1 N1 0.0(3) . . . . ?
C2 N3 C3 C4 -54.7(4) . . . . ?
C3 N3 C1 N1 178.6(2) . . . . ?
C3 N3 C2 N2 -179.0(2) . . . . ?
C3 C4 C5 C6 -178.7(3) . . . 5_767 ?
C3 C4 C6 C5 178.8(3) . . . 5_767 ?
C5 C4 C6 C5 -0.1(5) . . . 5_767 ?
C6 C4 C5 C6 0.1(5) . . . 5_767 ?
C7 C8 C9 C10 -173.9(2) . . . . ?
C7 C8 C13 C12 175.0(2) . . . . ?
C7 C8 C13 C13 -6.0(3) . . . 3_656 ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C9 C8 C13 C12 -0.2(3) . . . . ?
C9 C8 C13 C13 178.83(18) . . . 3_656 ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C10 C11 C12 C13 1.7(5) . . . . ?
C11 C12 C13 C8 -1.3(4) . . . . ?
C11 C12 C13 C13 179.7(2) . . . 3_656 ?
C13 C8 C9 C10 1.3(4) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'

#The end of cif
####################################################################### 
# 
# 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_7cdbtrbbpdc
_database_code_depnum_ccdc_archive 'CCDC 1554832'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H28 Cd2 N6 O8),11(H2 O)'
_chemical_formula_sum            'C80 H78 Cd4 N12 O27'
_chemical_formula_weight         2089.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.4042(5)
_cell_length_b                   15.8373(3)
_cell_length_c                   27.9693(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8152.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10703
_cell_measurement_temperature    223.00(10)
_cell_measurement_theta_max      30.3700
_cell_measurement_theta_min      3.4750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4200
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28280
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.117
_diffrn_ambient_temperature      223.00(10)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   40.00   82.00   1.0000   14.4200
omega____ theta____ kappa____ phi______ frames
    -       15.2428   77.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega   -2.00   70.00   1.0000   14.4200
omega____ theta____ kappa____ phi______ frames
    -       15.2428   77.0000   90.0000 72

#__ type_ start__ end____ width___ exp.time_
  3 omega  -45.00   16.00   1.0000   14.4200
omega____ theta____ kappa____ phi______ frames
    -      -16.1803   77.0000  -90.0000 61
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0125126000
_diffrn_orient_matrix_UB_12      0.0398095000
_diffrn_orient_matrix_UB_13      0.0081587000
_diffrn_orient_matrix_UB_21      0.0107948000
_diffrn_orient_matrix_UB_22      0.0186259000
_diffrn_orient_matrix_UB_23      -0.0219626000
_diffrn_orient_matrix_UB_31      -0.0348088000
_diffrn_orient_matrix_UB_32      -0.0085543000
_diffrn_orient_matrix_UB_33      -0.0097324000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5947
_reflns_number_total             7153
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         7153
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.051
_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)+(0.0310P)²+3.6215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0715
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H9A-O9
 0.85 with sigma of 0.02
 H9B-O9
 0.85 with sigma of 0.02
 H10C-O10
 0.85 with sigma of 0.02
 H10D-O10
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O13A) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: O16(0.6) O14(0.7) O12(0.5) O13(0.4) N5(0.53) N5A(0.47) C12(0.53)
 H12(0.53) C12A(0.47) H12A(0.47) O13A(0.1) O15(0.2)
5.a Free rotating group:
 O11(H11A,H11B)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C10(H10A,H10B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C12A(H12A), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22),
 C23(H23), C24(H24), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36),
  C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   mixed
_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 0.80618(2) 0.86753(2) 0.42125(2) 0.03348(8) Uani 1 1 d . . . . .
Cd2 Cd 0.65914(2) 0.66102(2) 0.41097(2) 0.02737(7) Uani 1 1 d . . . . .
O1 O 0.78795(12) 1.01042(12) 0.43411(8) 0.0324(5) Uani 1 1 d . . . . .
O2 O 0.80141(11) 1.11768(12) 0.48373(8) 0.0324(5) Uani 1 1 d . . . . .
O3 O 0.69516(11) 0.81385(12) 0.44183(8) 0.0315(5) Uani 1 1 d . . . . .
O4 O 0.58942(12) 0.78071(12) 0.41065(8) 0.0407(6) Uani 1 1 d . . . . .
O5 O 0.74227(11) 0.41600(13) 0.34123(8) 0.0353(5) Uani 1 1 d . . . . .
O6 O 0.62559(11) 0.40671(11) 0.35818(7) 0.0288(5) Uani 1 1 d . . . . .
O7 O 0.61003(11) 0.60585(12) 0.33284(8) 0.0341(5) Uani 1 1 d . . . . .
O8 O 0.55512(11) 0.58573(12) 0.40191(8) 0.0334(5) Uani 1 1 d . . . . .
O9 O 0.63986(18) 0.8237(2) 0.30849(12) 0.0620(8) Uani 1 1 d D . . . .
H9A H 0.624(3) 0.799(3) 0.3331(13) 0.12(2) Uiso 1 1 d D . . . .
H9B H 0.677(2) 0.854(3) 0.316(2) 0.14(3) Uiso 1 1 d D . . . .
O16 O 0.6670(3) 0.6855(3) 0.57263(16) 0.0579(12) Uani 0.6 1 d . . P A 3
O14 O 0.4901(2) 0.3087(2) 0.40884(15) 0.0654(12) Uani 0.7 1 d . . P B 1
O12 O 0.5719(3) 0.4416(3) 0.45137(19) 0.0528(13) Uani 0.5 1 d . . P C -1
O13 O 0.5093(4) 0.5222(4) 0.5303(3) 0.0584(19) Uani 0.4 1 d . . P D -2
N1 N 0.81449(13) 0.73660(14) 0.37443(9) 0.0298(6) Uani 1 1 d . . . . .
N2 N 0.76437(14) 0.67286(14) 0.36994(9) 0.0312(6) Uani 1 1 d . . . . .
N3 N 0.84723(14) 0.65419(14) 0.31560(9) 0.0302(6) Uani 1 1 d . . . . .
N4 N 0.84987(14) 0.69588(19) -0.01156(10) 0.0385(7) Uani 1 1 d . . . . .
N5 N 0.9246(3) 0.7179(4) -0.0016(2) 0.0409(14) Uani 0.53 1 d . . P E 1
N5A N 0.9161(3) 0.6589(5) 0.0044(2) 0.0402(15) Uani 0.47 1 d . . P E 2
N6 N 0.86561(17) 0.76231(19) 0.05542(11) 0.0466(7) Uani 1 1 d . . . . .
C1 C 0.86367(18) 0.72340(18) 0.34138(12) 0.0340(8) Uani 1 1 d . . . . .
H1 H 0.904316 0.757172 0.336419 0.041 Uiso 1 1 calc R . . . .
C2 C 0.78539(19) 0.6248(2) 0.33473(13) 0.0418(9) Uani 1 1 d . . . . .
H2 H 0.760922 0.576789 0.324336 0.050 Uiso 1 1 calc R . . . .
C3 C 0.88767(19) 0.62207(19) 0.27381(12) 0.0395(8) Uani 1 1 d . . . . .
H3A H 0.871367 0.565173 0.266764 0.047 Uiso 1 1 calc R . . . .
H3B H 0.938923 0.619302 0.281732 0.047 Uiso 1 1 calc R . . . .
C4 C 0.87810(18) 0.67633(18) 0.22959(11) 0.0331(7) Uani 1 1 d . . . . .
C5 C 0.80978(19) 0.6966(2) 0.21229(13) 0.0429(9) Uani 1 1 d . . . . .
H5 H 0.768555 0.679407 0.228885 0.052 Uiso 1 1 calc R . . . .
C6 C 0.8027(2) 0.7423(2) 0.17030(13) 0.0475(9) Uani 1 1 d . . . . .
H6 H 0.756540 0.755970 0.159224 0.057 Uiso 1 1 calc R . . . .
C7 C 0.8628(2) 0.7681(2) 0.14458(12) 0.0422(9) Uani 1 1 d . . . . .
C8 C 0.9309(2) 0.74929(19) 0.16255(13) 0.0443(9) Uani 1 1 d . . . . .
H8 H 0.972179 0.766926 0.146132 0.053 Uiso 1 1 calc R . . . .
C9 C 0.93824(19) 0.70436(19) 0.20488(12) 0.0393(8) Uani 1 1 d . . . . .
H9 H 0.984420 0.692986 0.216746 0.047 Uiso 1 1 calc R . . . .
C10 C 0.8533(3) 0.8158(2) 0.09816(14) 0.0632(12) Uani 1 1 d . . . . .
H10A H 0.804406 0.838626 0.096888 0.076 Uiso 1 1 calc R . . . .
H10B H 0.886981 0.862824 0.097513 0.076 Uiso 1 1 calc R . . . .
C11 C 0.81895(18) 0.73967(18) 0.02148(12) 0.0327(7) Uani 1 1 d . . . . .
H11 H 0.769893 0.753744 0.021585 0.039 Uiso 1 1 calc R . . . .
C12 C 0.9277(4) 0.7582(5) 0.0391(3) 0.0415(17) Uani 0.53 1 d . . P E 1
H12 H 0.969459 0.779884 0.053213 0.050 Uiso 0.53 1 calc R . P E 1
C12A C 0.9273(4) 0.7004(6) 0.0439(3) 0.0385(18) Uani 0.47 1 d . . P E 2
H12A H 0.968189 0.693309 0.063042 0.046 Uiso 0.47 1 calc R . P E 2
C13 C 0.78078(15) 1.04286(17) 0.47491(11) 0.0259(7) Uani 1 1 d . . . . .
C14 C 0.74832(16) 0.99097(16) 0.51410(11) 0.0248(7) Uani 1 1 d . . . . .
C15 C 0.78916(17) 0.97421(18) 0.55468(12) 0.0314(7) Uani 1 1 d . . . . .
H15 H 0.834464 0.999378 0.558389 0.038 Uiso 1 1 calc R . . . .
C16 C 0.76317(18) 0.92046(18) 0.58969(11) 0.0348(8) Uani 1 1 d . . . . .
H16 H 0.791184 0.908680 0.616547 0.042 Uiso 1 1 calc R . . . .
C17 C 0.69534(19) 0.8844(2) 0.58448(12) 0.0389(8) Uani 1 1 d . . . . .
H17 H 0.677437 0.848580 0.608042 0.047 Uiso 1 1 calc R . . . .
C18 C 0.65395(17) 0.90137(18) 0.54444(12) 0.0351(8) Uani 1 1 d . . . . .
H18 H 0.608252 0.876880 0.541434 0.042 Uiso 1 1 calc R . . . .
C19 C 0.67946(16) 0.95454(17) 0.50841(11) 0.0267(7) Uani 1 1 d . . . . .
C20 C 0.63161(15) 0.97926(17) 0.46760(11) 0.0273(7) Uani 1 1 d . . . . .
C21 C 0.60763(18) 1.06304(18) 0.46610(13) 0.0407(9) Uani 1 1 d . . . . .
H21 H 0.624168 1.100838 0.489109 0.049 Uiso 1 1 calc R . . . .
C22 C 0.56025(18) 1.09102(19) 0.43152(14) 0.0439(9) Uani 1 1 d . . . . .
H22 H 0.545640 1.147230 0.431198 0.053 Uiso 1 1 calc R . . . .
C23 C 0.53437(18) 1.03603(19) 0.39736(13) 0.0405(8) Uani 1 1 d . . . . .
H23 H 0.501901 1.054622 0.374162 0.049 Uiso 1 1 calc R . . . .
C24 C 0.55715(17) 0.95322(19) 0.39797(12) 0.0349(8) Uani 1 1 d . . . . .
H24 H 0.539753 0.915981 0.374954 0.042 Uiso 1 1 calc R . . . .
C25 C 0.60612(15) 0.92396(16) 0.43268(11) 0.0254(7) Uani 1 1 d . . . . .
C26 C 0.63189(17) 0.83430(18) 0.42880(11) 0.0291(7) Uani 1 1 d . . . . .
C27 C 0.67615(17) 0.42264(17) 0.32930(11) 0.0275(7) Uani 1 1 d . . . . .
C28 C 0.65836(16) 0.44992(16) 0.27898(11) 0.0263(7) Uani 1 1 d . . . . .
C29 C 0.71445(18) 0.45502(18) 0.24626(12) 0.0348(7) Uani 1 1 d . . . . .
H29 H 0.761428 0.442221 0.256149 0.042 Uiso 1 1 calc R . . . .
C30 C 0.70282(19) 0.4787(2) 0.19914(13) 0.0437(9) Uani 1 1 d . . . . .
H30 H 0.741556 0.482440 0.177895 0.052 Uiso 1 1 calc R . . . .
C31 C 0.6331(2) 0.4965(2) 0.18419(13) 0.0422(9) Uani 1 1 d . . . . .
H31 H 0.624344 0.511762 0.152608 0.051 Uiso 1 1 calc R . . . .
C32 C 0.57668(18) 0.49149(18) 0.21627(12) 0.0347(8) Uani 1 1 d . . . . .
H32 H 0.529857 0.503448 0.205751 0.042 Uiso 1 1 calc R . . . .
C33 C 0.58713(16) 0.46912(16) 0.26410(11) 0.0252(7) Uani 1 1 d . . . . .
C34 C 0.52000(16) 0.46448(16) 0.29422(11) 0.0254(7) Uani 1 1 d . . . . .
C35 C 0.46634(17) 0.40867(18) 0.27853(12) 0.0323(7) Uani 1 1 d . . . . .
H35 H 0.474510 0.376835 0.251109 0.039 Uiso 1 1 calc R . . . .
C36 C 0.40145(17) 0.39960(19) 0.30274(12) 0.0360(8) Uani 1 1 d . . . . .
H36 H 0.366591 0.361763 0.291764 0.043 Uiso 1 1 calc R . . . .
C37 C 0.38847(17) 0.44690(19) 0.34332(12) 0.0347(8) Uani 1 1 d . . . . .
H37 H 0.344984 0.440955 0.359911 0.042 Uiso 1 1 calc R . . . .
C38 C 0.44033(16) 0.50283(18) 0.35897(12) 0.0310(7) Uani 1 1 d . . . . .
H38 H 0.431009 0.535012 0.386101 0.037 Uiso 1 1 calc R . . . .
C39 C 0.50624(16) 0.51272(16) 0.33548(11) 0.0254(7) Uani 1 1 d . . . . .
C40 C 0.56100(16) 0.57207(17) 0.35720(12) 0.0288(7) Uani 1 1 d . . . . .
O10 O 0.63161(16) 0.69162(19) 0.24385(12) 0.0610(7) Uani 1 1 d D . . . .
H10C H 0.637(3) 0.737(2) 0.2622(16) 0.104(19) Uiso 1 1 d D . . . .
O11 O 0.4612(2) 0.18947(19) 0.33537(16) 0.0883(11) Uani 1 1 d . . . . .
H11A H 0.458733 0.227707 0.356619 0.132 Uiso 1 1 d G . . . .
H11B H 0.431427 0.200483 0.313059 0.132 Uiso 1 1 d G . . . .
O13A O 0.4696(19) 0.495(2) 0.5101(16) 0.068(9) Uani 0.1 1 d . U P F -3
O15 O 0.5906(8) 0.6839(8) 0.5618(6) 0.069(4) Uani 0.2 1 d . U P G 2
H10D H 0.631(4) 0.643(2) 0.258(2) 0.18(3) Uiso 1 1 d 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
Cd1 O1 2.3159(19) . ?
Cd1 O3 2.287(2) . ?
Cd1 O5 2.528(2) 7_765 ?
Cd1 O6 2.253(2) 7_765 ?
Cd1 N1 2.457(2) . ?
Cd1 N4 2.277(3) 8_576 ?
Cd1 C27 2.735(3) 7_765 ?
Cd2 O2 2.267(2) 7_755 ?
Cd2 O4 2.289(2) . ?
Cd2 O7 2.521(2) . ?
Cd2 O8 2.269(2) . ?
Cd2 N2 2.259(2) . ?
Cd2 C40 2.740(3) . ?
O1 C13 1.258(3) . ?
O2 C13 1.268(3) . ?
O3 C26 1.262(4) . ?
O4 C26 1.261(4) . ?
O5 C27 1.266(4) . ?
O6 C27 1.258(4) . ?
O7 C40 1.251(4) . ?
O8 C40 1.274(4) . ?
O9 H9A 0.84(2) . ?
O9 H9B 0.86(2) . ?
N1 N2 1.373(3) . ?
N1 C1 1.310(4) . ?
N2 C2 1.303(4) . ?
N3 C1 1.346(4) . ?
N3 C2 1.341(4) . ?
N3 C3 1.476(4) . ?
N4 N5 1.446(6) . ?
N4 N5A 1.424(6) . ?
N4 C11 1.288(4) . ?
N5 C12 1.306(9) . ?
N5A C12A 1.303(10) . ?
N6 C10 1.482(5) . ?
N6 C11 1.329(4) . ?
N6 C12 1.233(8) . ?
N6 C12A 1.534(8) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.516(5) . ?
C4 C5 1.385(5) . ?
C4 C9 1.378(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(5) . ?
C7 C8 1.383(5) . ?
C7 C10 1.512(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(5) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12A H12A 0.9300 . ?
C13 C14 1.495(4) . ?
C14 C15 1.387(4) . ?
C14 C19 1.402(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.395(4) . ?
C19 C20 1.494(4) . ?
C20 C21 1.399(4) . ?
C20 C25 1.393(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.403(4) . ?
C25 C26 1.501(4) . ?
C27 C28 1.508(4) . ?
C28 C29 1.382(4) . ?
C28 C33 1.409(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.378(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.375(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.397(4) . ?
C33 C34 1.497(4) . ?
C34 C35 1.396(4) . ?
C34 C39 1.407(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.374(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(4) . ?
C39 C40 1.506(4) . ?
O10 H10C 0.890(19) . ?
O10 H10D 0.85(2) . ?
O11 H11A 0.8498 . ?
O11 H11B 0.8486 . ?

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 O5 77.86(7) . 7_765 ?
O1 Cd1 N1 156.41(8) . . ?
O1 Cd1 C27 81.46(8) . 7_765 ?
O3 Cd1 O1 101.23(7) . . ?
O3 Cd1 O5 91.18(7) . 7_765 ?
O3 Cd1 N1 82.88(8) . . ?
O3 Cd1 C27 117.49(9) . 7_765 ?
O5 Cd1 C27 27.48(8) 7_765 7_765 ?
O6 Cd1 O1 86.17(7) 7_765 . ?
O6 Cd1 O3 142.91(8) 7_765 . ?
O6 Cd1 O5 54.54(7) 7_765 7_765 ?
O6 Cd1 N1 77.32(7) 7_765 . ?
O6 Cd1 N4 124.81(8) 7_765 8_576 ?
O6 Cd1 C27 27.06(8) 7_765 7_765 ?
N1 Cd1 O5 78.84(8) . 7_765 ?
N1 Cd1 C27 76.16(8) . 7_765 ?
N4 Cd1 O1 110.72(9) 8_576 . ?
N4 Cd1 O3 86.78(8) 8_576 . ?
N4 Cd1 O5 171.41(9) 8_576 7_765 ?
N4 Cd1 N1 92.62(9) 8_576 . ?
N4 Cd1 C27 150.99(9) 8_576 7_765 ?
O2 Cd2 O4 115.71(8) 7_755 . ?
O2 Cd2 O7 141.99(7) 7_755 . ?
O2 Cd2 O8 102.20(8) 7_755 . ?
O2 Cd2 C40 123.24(8) 7_755 . ?
O4 Cd2 O7 94.74(7) . . ?
O4 Cd2 C40 93.10(8) . . ?
O7 Cd2 C40 27.09(8) . . ?
O8 Cd2 O4 87.81(7) . . ?
O8 Cd2 O7 54.45(7) . . ?
O8 Cd2 C40 27.45(8) . . ?
N2 Cd2 O2 101.92(9) . 7_755 ?
N2 Cd2 O4 114.19(8) . . ?
N2 Cd2 O7 84.01(8) . . ?
N2 Cd2 O8 135.23(8) . . ?
N2 Cd2 C40 109.20(9) . . ?
C13 O1 Cd1 123.71(18) . . ?
C13 O2 Cd2 101.78(18) . 7_765 ?
C26 O3 Cd1 131.01(19) . . ?
C26 O4 Cd2 102.03(18) . . ?
C27 O5 Cd1 85.39(18) . 7_755 ?
C27 O6 Cd1 98.38(18) . 7_755 ?
C40 O7 Cd2 86.26(18) . . ?
C40 O8 Cd2 97.32(18) . . ?
H9A O9 H9B 110(6) . . ?
N2 N1 Cd1 128.85(18) . . ?
C1 N1 Cd1 123.60(19) . . ?
C1 N1 N2 106.4(2) . . ?
N1 N2 Cd2 126.19(18) . . ?
C2 N2 Cd2 126.1(2) . . ?
C2 N2 N1 107.4(3) . . ?
C1 N3 C3 126.2(3) . . ?
C2 N3 C1 105.1(3) . . ?
C2 N3 C3 128.6(3) . . ?
N5 N4 Cd1 126.9(3) . 8_575 ?
C11 N4 Cd1 132.3(2) . 8_575 ?
C11 N4 N5 98.8(3) . . ?
C11 N4 N5A 112.0(3) . . ?
C12 N5 N4 109.1(5) . . ?
C12A N5A N4 101.2(5) . . ?
C10 N6 C12A 130.4(4) . . ?
C11 N6 C10 129.1(3) . . ?
C11 N6 C12A 99.0(4) . . ?
C12 N6 C10 118.2(4) . . ?
C12 N6 C11 108.6(4) . . ?
N1 C1 N3 110.6(3) . . ?
N1 C1 H1 124.7 . . ?
N3 C1 H1 124.7 . . ?
N2 C2 N3 110.5(3) . . ?
N2 C2 H2 124.7 . . ?
N3 C2 H2 124.7 . . ?
N3 C3 H3A 109.0 . . ?
N3 C3 H3B 109.0 . . ?
N3 C3 C4 113.1(2) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C5 C4 C3 121.4(3) . . ?
C9 C4 C3 119.9(3) . . ?
C9 C4 C5 118.6(3) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C8 118.3(3) . . ?
C6 C7 C10 120.1(4) . . ?
C8 C7 C10 121.6(4) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 121.0(3) . . ?
C4 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
N6 C10 C7 112.9(3) . . ?
N6 C10 H10A 109.0 . . ?
N6 C10 H10B 109.0 . . ?
C7 C10 H10A 109.0 . . ?
C7 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N4 C11 N6 111.8(3) . . ?
N4 C11 H11 124.1 . . ?
N6 C11 H11 124.1 . . ?
N5 C12 H12 126.0 . . ?
N6 C12 N5 108.0(6) . . ?
N6 C12 H12 126.0 . . ?
N5A C12A N6 112.5(6) . . ?
N5A C12A H12A 123.7 . . ?
N6 C12A H12A 123.7 . . ?
O1 C13 O2 121.8(3) . . ?
O1 C13 C14 118.8(2) . . ?
O2 C13 C14 119.4(3) . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 C19 120.3(3) . . ?
C19 C14 C13 120.3(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C20 120.8(3) . . ?
C18 C19 C14 118.1(3) . . ?
C18 C19 C20 120.8(3) . . ?
C21 C20 C19 117.2(3) . . ?
C25 C20 C19 124.7(2) . . ?
C25 C20 C21 118.0(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C24 119.6(3) . . ?
C20 C25 C26 122.6(3) . . ?
C24 C25 C26 117.7(3) . . ?
O3 C26 C25 120.9(3) . . ?
O4 C26 O3 121.0(3) . . ?
O4 C26 C25 118.0(3) . . ?
O5 C27 Cd1 67.13(16) . 7_755 ?
O5 C27 C28 118.6(3) . . ?
O6 C27 Cd1 54.55(15) . 7_755 ?
O6 C27 O5 121.7(3) . . ?
O6 C27 C28 119.7(3) . . ?
C28 C27 Cd1 174.1(2) . 7_755 ?
C29 C28 C27 118.2(3) . . ?
C29 C28 C33 119.1(3) . . ?
C33 C28 C27 122.7(3) . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(3) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(3) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 118.8 . . ?
C31 C32 C33 122.4(3) . . ?
C33 C32 H32 118.8 . . ?
C28 C33 C34 126.2(3) . . ?
C32 C33 C28 117.8(3) . . ?
C32 C33 C34 116.0(3) . . ?
C35 C34 C33 116.0(3) . . ?
C35 C34 C39 118.3(3) . . ?
C39 C34 C33 125.7(3) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.6(3) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.5(3) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 121.9(3) . . ?
C39 C38 H38 119.0 . . ?
C34 C39 C40 123.3(3) . . ?
C38 C39 C34 119.0(3) . . ?
C38 C39 C40 117.7(3) . . ?
O7 C40 Cd2 66.64(16) . . ?
O7 C40 O8 121.6(3) . . ?
O7 C40 C39 122.0(3) . . ?
O8 C40 Cd2 55.23(15) . . ?
O8 C40 C39 116.4(3) . . ?
C39 C40 Cd2 169.5(2) . . ?
H10C O10 H10D 118(6) . . ?
H11A O11 H11B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H9A O4 0.84(2) 2.28(3) 3.081(4) 158(5) . yes
O9 H9B O5 0.86(2) 1.92(2) 2.771(4) 172(7) 7_765 yes
C2 H2 O5 0.93 2.61 3.405(4) 143.5 . yes
C3 H3B O11 0.97 2.62 3.441(6) 142.6 7_765 yes
C10 H10A O16 0.97 2.65 3.502(7) 147.3 8_575 yes
C11 H11 O2 0.93 2.64 3.336(4) 131.7 2_674 yes
C11 H11 O16 0.93 2.56 3.358(6) 144.1 8_575 yes
C12 H12 O4 0.93 2.43 3.311(7) 158.4 6_656 yes
C12A H12A O8 0.93 2.53 3.336(8) 144.5 6_656 yes
O10 H10C O9 0.890(19) 1.89(2) 2.769(4) 171(5) . yes
O11 H11A O14 0.85 2.03 2.841(5) 159.9 . yes
O11 H11B O10 0.85 1.97 2.798(5) 163.2 4_645 yes
O10 H10D O7 0.85(2) 2.22(6) 2.863(4) 132(6) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C13 O2 149.2(2) . . . . ?
Cd1 O1 C13 C14 -29.7(4) . . . . ?
Cd1 O3 C26 O4 124.3(3) . . . . ?
Cd1 O3 C26 C25 -53.2(4) . . . . ?
Cd1 O5 C27 O6 1.5(3) 7_755 . . . ?
Cd1 O5 C27 C28 -178.2(2) 7_755 . . . ?
Cd1 O6 C27 O5 -1.7(3) 7_755 . . . ?
Cd1 O6 C27 C28 178.0(2) 7_755 . . . ?
Cd1 N1 N2 Cd2 -6.5(3) . . . . ?
Cd1 N1 N2 C2 167.8(2) . . . . ?
Cd1 N1 C1 N3 -168.34(19) . . . . ?
Cd1 N4 N5 C12 175.9(4) 8_575 . . . ?
Cd1 N4 N5A C12A -175.7(5) 8_575 . . . ?
Cd1 N4 C11 N6 177.9(2) 8_575 . . . ?
Cd2 O2 C13 O1 2.8(3) 7_765 . . . ?
Cd2 O2 C13 C14 -178.4(2) 7_765 . . . ?
Cd2 O4 C26 O3 -0.3(3) . . . . ?
Cd2 O4 C26 C25 177.3(2) . . . . ?
Cd2 O7 C40 O8 6.2(3) . . . . ?
Cd2 O7 C40 C39 -173.3(2) . . . . ?
Cd2 O8 C40 O7 -6.9(3) . . . . ?
Cd2 O8 C40 C39 172.60(19) . . . . ?
Cd2 N2 C2 N3 174.1(2) . . . . ?
O1 C13 C14 C15 119.1(3) . . . . ?
O1 C13 C14 C19 -56.3(4) . . . . ?
O2 C13 C14 C15 -59.8(4) . . . . ?
O2 C13 C14 C19 124.8(3) . . . . ?
O5 C27 C28 C29 8.9(4) . . . . ?
O5 C27 C28 C33 -172.0(3) . . . . ?
O6 C27 C28 C29 -170.8(3) . . . . ?
O6 C27 C28 C33 8.4(4) . . . . ?
N1 N2 C2 N3 -0.2(4) . . . . ?
N2 N1 C1 N3 0.3(4) . . . . ?
N3 C3 C4 C5 -53.6(4) . . . . ?
N3 C3 C4 C9 128.4(3) . . . . ?
N4 N5 C12 N6 1.1(8) . . . . ?
N4 N5A C12A N6 2.9(9) . . . . ?
N5 N4 C11 N6 -17.8(4) . . . . ?
N5A N4 C11 N6 20.6(5) . . . . ?
C1 N1 N2 Cd2 -174.4(2) . . . . ?
C1 N1 N2 C2 -0.1(4) . . . . ?
C1 N3 C2 N2 0.4(4) . . . . ?
C1 N3 C3 C4 -71.9(4) . . . . ?
C2 N3 C1 N1 -0.5(4) . . . . ?
C2 N3 C3 C4 104.4(4) . . . . ?
C3 N3 C1 N1 176.6(3) . . . . ?
C3 N3 C2 N2 -176.5(3) . . . . ?
C3 C4 C5 C6 -176.4(3) . . . . ?
C3 C4 C9 C8 175.6(3) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C5 C4 C9 C8 -2.4(5) . . . . ?
C5 C6 C7 C8 -2.0(5) . . . . ?
C5 C6 C7 C10 178.3(3) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
C6 C7 C10 N6 -103.0(4) . . . . ?
C7 C8 C9 C4 1.0(5) . . . . ?
C8 C7 C10 N6 77.3(4) . . . . ?
C9 C4 C5 C6 1.6(5) . . . . ?
C10 N6 C11 N4 176.9(3) . . . . ?
C10 N6 C12 N5 -171.5(5) . . . . ?
C10 N6 C12A N5A 174.2(6) . . . . ?
C10 C7 C8 C9 -179.1(3) . . . . ?
C11 N4 N5 C12 10.3(6) . . . . ?
C11 N4 N5A C12A -13.7(7) . . . . ?
C11 N6 C10 C7 115.5(4) . . . . ?
C11 N6 C12 N5 -12.1(8) . . . . ?
C11 N6 C12A N5A 7.7(8) . . . . ?
C12 N6 C10 C7 -90.0(6) . . . . ?
C12 N6 C11 N4 20.6(5) . . . . ?
C12A N6 C10 C7 -47.2(7) . . . . ?
C12A N6 C11 N4 -16.4(5) . . . . ?
C13 C14 C15 C16 -174.4(3) . . . . ?
C13 C14 C19 C18 175.1(3) . . . . ?
C13 C14 C19 C20 -11.4(4) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C14 C19 C20 C21 -63.9(4) . . . . ?
C14 C19 C20 C25 119.8(3) . . . . ?
C15 C14 C19 C18 -0.2(4) . . . . ?
C15 C14 C19 C20 173.3(3) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C17 C18 C19 C14 -0.4(4) . . . . ?
C17 C18 C19 C20 -173.9(3) . . . . ?
C18 C19 C20 C21 109.4(3) . . . . ?
C18 C19 C20 C25 -66.8(4) . . . . ?
C19 C14 C15 C16 1.0(4) . . . . ?
C19 C20 C21 C22 -176.4(3) . . . . ?
C19 C20 C25 C24 175.4(3) . . . . ?
C19 C20 C25 C26 -7.9(5) . . . . ?
C20 C21 C22 C23 0.7(6) . . . . ?
C20 C25 C26 O3 -29.6(4) . . . . ?
C20 C25 C26 O4 152.8(3) . . . . ?
C21 C20 C25 C24 -0.8(4) . . . . ?
C21 C20 C25 C26 175.9(3) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C24 C25 C20 0.8(5) . . . . ?
C23 C24 C25 C26 -176.1(3) . . . . ?
C24 C25 C26 O3 147.1(3) . . . . ?
C24 C25 C26 O4 -30.5(4) . . . . ?
C25 C20 C21 C22 0.1(5) . . . . ?
C27 C28 C29 C30 179.3(3) . . . . ?
C27 C28 C33 C32 -178.3(2) . . . . ?
C27 C28 C33 C34 -1.0(4) . . . . ?
C28 C29 C30 C31 -0.9(5) . . . . ?
C28 C33 C34 C35 -119.4(3) . . . . ?
C28 C33 C34 C39 62.5(4) . . . . ?
C29 C28 C33 C32 0.9(4) . . . . ?
C29 C28 C33 C34 178.1(3) . . . . ?
C29 C30 C31 C32 0.8(5) . . . . ?
C30 C31 C32 C33 0.2(5) . . . . ?
C31 C32 C33 C28 -1.0(4) . . . . ?
C31 C32 C33 C34 -178.6(3) . . . . ?
C32 C33 C34 C35 57.9(3) . . . . ?
C32 C33 C34 C39 -120.2(3) . . . . ?
C33 C28 C29 C30 0.1(4) . . . . ?
C33 C34 C35 C36 -179.0(3) . . . . ?
C33 C34 C39 C38 178.3(3) . . . . ?
C33 C34 C39 C40 -4.8(4) . . . . ?
C34 C35 C36 C37 0.4(5) . . . . ?
C34 C39 C40 Cd2 -117.7(11) . . . . ?
C34 C39 C40 O7 26.3(4) . . . . ?
C34 C39 C40 O8 -153.3(3) . . . . ?
C35 C34 C39 C38 0.2(4) . . . . ?
C35 C34 C39 C40 177.1(3) . . . . ?
C35 C36 C37 C38 0.3(5) . . . . ?
C36 C37 C38 C39 -0.8(5) . . . . ?
C37 C38 C39 C34 0.5(4) . . . . ?
C37 C38 C39 C40 -176.6(3) . . . . ?
C38 C39 C40 Cd2 59.3(11) . . . . ?
C38 C39 C40 O7 -156.8(3) . . . . ?
C38 C39 C40 O8 23.7(4) . . . . ?
C39 C34 C35 C36 -0.7(4) . . . . ?

_olex2_date_sample_data_collection 2016-11-19
_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_4cdbtrb13bdc
_database_code_depnum_ccdc_archive 'CCDC 1554829'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 Cd N6 O5, H2 O'
_chemical_formula_sum            'C20 H20 Cd N6 O6'
_chemical_formula_weight         552.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.785(2)
_cell_length_b                   10.345(3)
_cell_length_c                   11.126(3)
_cell_angle_alpha                78.400(9)
_cell_angle_beta                 82.174(12)
_cell_angle_gamma                82.427(11)
_cell_volume                     1086.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4496
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.4932
_cell_measurement_theta_min      3.0075
_shelx_estimated_absorpt_T_max   0.742
_shelx_estimated_absorpt_T_min   0.570
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_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    1.690
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             556
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7926
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.078
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 35.0276
	          2theta: -20.2279
scan:
	Number of images: 330
	           Slice: -110.0000 - 55.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 35.0276
	          2theta: -20.2279
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             4848
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0974
_diffrn_orient_matrix_UB_12      -0.0290
_diffrn_orient_matrix_UB_13      -0.0212
_diffrn_orient_matrix_UB_21      0.0067
_diffrn_orient_matrix_UB_22      -0.0112
_diffrn_orient_matrix_UB_23      0.0984
_diffrn_orient_matrix_UB_31      -0.0400
_diffrn_orient_matrix_UB_32      -0.0797
_diffrn_orient_matrix_UB_33      -0.0237
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3367
_reflns_number_total             3743
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3743
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.004
_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)+(0.0247P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0534
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H,H,H) groups
2. Restrained distances
 H5A-O5
 0.85 with sigma of 0.02
 H5B-O5
 0.85 with sigma of 0.02
 H6A-O6
 0.85 with sigma of 0.02
 H6B-O6
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: O2(0.5) N5(0.55) C8(0.55) H8(0.55) O2A(0.5) N5A(0.45) C8A(0.45)
 H8A(0.45)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C9(H9A,H9B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C19(H19), C8(H8), C8A(H8A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.39583(2) 0.20051(2) 0.83082(2) 0.02438(7) Uani 1 1 d . . . . .
O1 O 0.25561(18) 0.38383(16) 0.84568(18) 0.0386(5) Uani 1 1 d . . . . .
O3 O 0.39859(16) 0.96703(16) 0.84577(17) 0.0334(4) Uani 1 1 d . . . . .
O4 O 0.18966(17) 1.07569(16) 0.86116(17) 0.0337(4) Uani 1 1 d . . . . .
O5 O 0.37694(18) 0.15185(18) 1.04832(17) 0.0322(4) Uani 1 1 d D . . . .
N1 N 0.63325(19) 0.1967(2) 0.81982(19) 0.0281(5) Uani 1 1 d . . . . .
N2 N 0.7370(2) 0.0916(2) 0.8244(2) 0.0347(5) Uani 1 1 d . . . . .
N3 N 0.83234(19) 0.2777(2) 0.77964(18) 0.0268(5) Uani 1 1 d . . . . .
N4 N 0.3925(2) 0.2062(2) 0.6226(2) 0.0420(6) Uani 1 1 d . . . . .
N6 N 0.3205(3) 0.1665(3) 0.4587(2) 0.0545(7) Uani 1 1 d . . . . .
C1 C 0.6942(2) 0.3044(3) 0.7937(3) 0.0367(7) Uani 1 1 d . . . . .
H1 H 0.647727 0.389524 0.785767 0.044 Uiso 1 1 calc R . . . .
C2 C 0.8545(2) 0.1450(3) 0.7996(3) 0.0353(7) Uani 1 1 d . . . . .
H2 H 0.941732 0.096860 0.796386 0.042 Uiso 1 1 calc R . . . .
C3 C 0.9341(2) 0.3746(3) 0.7561(2) 0.0355(7) Uani 1 1 d . . . . .
H3A H 1.019459 0.331120 0.787686 0.043 Uiso 1 1 calc R . . . .
H3B H 0.899402 0.444847 0.801877 0.043 Uiso 1 1 calc R . . . .
C4 C 0.9670(2) 0.4361(2) 0.6220(2) 0.0287(6) Uani 1 1 d . . . . .
C5 C 0.8722(3) 0.4565(3) 0.5371(3) 0.0447(8) Uani 1 1 d . . . . .
H5 H 0.785166 0.426800 0.560878 0.054 Uiso 1 1 calc R . . . .
C6 C 0.9051(3) 0.5201(3) 0.4176(3) 0.0410(7) Uani 1 1 d . . . . .
H6 H 0.839075 0.533807 0.362360 0.049 Uiso 1 1 calc R . . . .
C7 C 0.2916(3) 0.1750(4) 0.5755(3) 0.0578(9) Uani 1 1 d . . . . .
H7 H 0.205916 0.159796 0.620229 0.069 Uiso 1 1 calc R . . . .
C9 C 0.2362(4) 0.1323(4) 0.3724(3) 0.0895(14) Uani 1 1 d . . . . .
H9A H 0.293201 0.074521 0.322343 0.107 Uiso 1 1 calc R . . . .
H9B H 0.203914 0.212638 0.317624 0.107 Uiso 1 1 calc R . . . .
C10 C 0.1135(4) 0.0643(4) 0.4388(3) 0.0601(10) Uani 1 1 d . . . . .
C11 C 0.1298(4) -0.0654(4) 0.5011(3) 0.0712(11) Uani 1 1 d . . . . .
H11 H 0.218266 -0.111032 0.502407 0.085 Uiso 1 1 calc R . . . .
C12 C -0.0185(4) 0.1277(4) 0.4392(3) 0.0682(10) Uani 1 1 d . . . . .
H12 H -0.032535 0.215133 0.397957 0.082 Uiso 1 1 calc R . . . .
C13 C 0.3172(3) 0.4830(3) 0.8446(3) 0.0344(7) Uani 1 1 d . . . . .
C14 C 0.2283(2) 0.6100(2) 0.8631(2) 0.0244(5) Uani 1 1 d . . . . .
C15 C 0.0867(2) 0.6099(2) 0.8918(2) 0.0287(6) Uani 1 1 d . . . . .
H15 H 0.046345 0.532693 0.894317 0.034 Uiso 1 1 calc R . . . .
C16 C 0.0037(2) 0.7223(2) 0.9167(2) 0.0317(6) Uani 1 1 d . . . . .
H16 H -0.091234 0.720156 0.938582 0.038 Uiso 1 1 calc R . . . .
C17 C 0.0634(2) 0.8378(2) 0.9089(2) 0.0267(6) Uani 1 1 d . . . . .
H17 H 0.008254 0.913719 0.926066 0.032 Uiso 1 1 calc R . . . .
C18 C 0.2045(2) 0.8419(2) 0.8757(2) 0.0224(5) Uani 1 1 d . . . . .
C19 C 0.2870(2) 0.7269(2) 0.8552(2) 0.0259(6) Uani 1 1 d . . . . .
H19 H 0.382369 0.728149 0.835956 0.031 Uiso 1 1 calc R . . . .
C20 C 0.2674(2) 0.9696(2) 0.8612(2) 0.0256(5) Uani 1 1 d . . . . .
O2 O 0.4415(12) 0.4695(11) 0.8577(7) 0.048(2) Uani 0.5 1 d . U P A 1
N5 N 0.5100(6) 0.1838(8) 0.5318(6) 0.0633(19) Uani 0.55 1 d . . P B 1
C8 C 0.4592(9) 0.1577(8) 0.4397(7) 0.066(2) Uani 0.55 1 d . . P B 1
H8 H 0.511880 0.135578 0.369133 0.079 Uiso 0.55 1 calc R . P B 1
O2A O 0.4466(12) 0.4934(11) 0.8044(7) 0.050(2) Uani 0.5 1 d . U P A 2
N5A N 0.4674(9) 0.2736(10) 0.5309(8) 0.078(3) Uani 0.45 1 d . . P B 2
C8A C 0.4227(11) 0.2525(12) 0.4314(9) 0.083(3) Uani 0.45 1 d . . P B 2
H8A H 0.455717 0.290826 0.351590 0.099 Uiso 0.45 1 calc R . P B 2
O6 O 0.6771(2) 0.6074(3) 0.8445(3) 0.0711(8) Uani 1 1 d D . . . .
H5A H 0.329(3) 0.090(3) 1.078(3) 0.107 Uiso 1 1 d DR . . . .
H5B H 0.452(3) 0.129(4) 1.082(3) 0.107 Uiso 1 1 d DR . . . .
H6A H 0.663(4) 0.671(3) 0.883(4) 0.107 Uiso 1 1 d DR . . . .
H6B H 0.602(3) 0.573(4) 0.860(4) 0.107 Uiso 1 1 d DR . . . .


_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 2.2102(17) . ?
Cd1 O3 2.3844(18) 1_545 ?
Cd1 O4 2.4854(17) 1_545 ?
Cd1 O5 2.357(2) . ?
Cd1 N1 2.3051(19) . ?
Cd1 N4 2.310(2) . ?
O1 C13 1.254(3) . ?
O3 C20 1.269(3) . ?
O4 C20 1.251(3) . ?
O5 H5A 0.832(19) . ?
O5 H5B 0.851(18) . ?
N1 N2 1.384(3) . ?
N1 C1 1.296(3) . ?
N2 C2 1.312(3) . ?
N3 C1 1.337(3) . ?
N3 C2 1.340(3) . ?
N3 C3 1.466(3) . ?
N4 C7 1.283(4) . ?
N4 N5 1.451(6) . ?
N4 N5A 1.308(9) . ?
N6 C7 1.311(4) . ?
N6 C9 1.468(4) . ?
N6 C8 1.339(8) . ?
N6 C8A 1.388(11) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.508(3) . ?
C4 C5 1.380(3) . ?
C4 C6 1.373(3) 2_766 ?
C5 H5 0.9300 . ?
C5 C6 1.375(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.501(5) . ?
C10 C11 1.381(5) . ?
C10 C12 1.369(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(5) 2_556 ?
C12 H12 0.9300 . ?
C13 C14 1.512(3) . ?
C13 O2 1.231(12) . ?
C13 O2A 1.295(12) . ?
C14 C15 1.379(3) . ?
C14 C19 1.388(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(3) . ?
C18 C19 1.387(3) . ?
C18 C20 1.501(3) . ?
C19 H19 0.9300 . ?
N5 C8 1.287(10) . ?
C8 H8 0.9300 . ?
N5A C8A 1.310(12) . ?
C8A H8A 0.9300 . ?
O6 H6A 0.841(19) . ?
O6 H6B 0.842(18) . ?

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 O3 142.74(6) . 1_545 ?
O1 Cd1 O4 89.15(6) . 1_545 ?
O1 Cd1 O5 87.87(7) . . ?
O1 Cd1 N1 121.58(7) . . ?
O1 Cd1 N4 97.83(8) . . ?
O3 Cd1 O4 53.72(5) 1_545 1_545 ?
O5 Cd1 O3 85.07(6) . 1_545 ?
O5 Cd1 O4 83.44(6) . 1_545 ?
N1 Cd1 O3 95.13(6) . 1_545 ?
N1 Cd1 O4 148.63(6) . 1_545 ?
N1 Cd1 O5 91.03(7) . . ?
N1 Cd1 N4 95.29(8) . . ?
N4 Cd1 O3 83.74(8) . 1_545 ?
N4 Cd1 O4 85.62(7) . 1_545 ?
N4 Cd1 O5 167.59(7) . . ?
C13 O1 Cd1 114.01(16) . . ?
C20 O3 Cd1 94.33(13) . 1_565 ?
C20 O4 Cd1 90.10(14) . 1_565 ?
Cd1 O5 H5A 112(3) . . ?
Cd1 O5 H5B 117(3) . . ?
H5A O5 H5B 104(3) . . ?
N2 N1 Cd1 130.73(15) . . ?
C1 N1 Cd1 122.12(16) . . ?
C1 N1 N2 106.80(19) . . ?
C2 N2 N1 105.9(2) . . ?
C1 N3 C2 104.6(2) . . ?
C1 N3 C3 126.5(2) . . ?
C2 N3 C3 128.8(2) . . ?
C7 N4 Cd1 124.5(2) . . ?
C7 N4 N5 102.6(3) . . ?
C7 N4 N5A 105.8(4) . . ?
N5 N4 Cd1 127.5(3) . . ?
N5A N4 Cd1 127.1(4) . . ?
C7 N6 C9 131.0(3) . . ?
C7 N6 C8 104.1(4) . . ?
C7 N6 C8A 96.4(5) . . ?
C8 N6 C9 122.6(4) . . ?
C8A N6 C9 127.4(5) . . ?
N1 C1 N3 111.5(2) . . ?
N1 C1 H1 124.2 . . ?
N3 C1 H1 124.2 . . ?
N2 C2 N3 111.2(2) . . ?
N2 C2 H2 124.4 . . ?
N3 C2 H2 124.4 . . ?
N3 C3 H3A 108.6 . . ?
N3 C3 H3B 108.6 . . ?
N3 C3 C4 114.8(2) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C5 C4 C3 123.2(2) . . ?
C6 C4 C3 119.1(2) 2_766 . ?
C6 C4 C5 117.6(2) 2_766 . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C6 C5 121.6(2) 2_766 . ?
C4 C6 H6 119.2 2_766 . ?
C5 C6 H6 119.2 . . ?
N4 C7 N6 113.8(3) . . ?
N4 C7 H7 123.1 . . ?
N6 C7 H7 123.1 . . ?
N6 C9 H9A 109.2 . . ?
N6 C9 H9B 109.2 . . ?
N6 C9 C10 111.8(3) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C11 C10 C9 121.0(4) . . ?
C12 C10 C9 121.5(4) . . ?
C12 C10 C11 117.5(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(4) 2_556 . ?
C12 C11 H11 119.4 2_556 . ?
C10 C12 H12 119.3 . . ?
C11 C12 C10 121.4(4) 2_556 . ?
C11 C12 H12 119.3 2_556 . ?
O1 C13 C14 117.2(2) . . ?
O1 C13 O2A 124.8(6) . . ?
O2 C13 O1 120.4(6) . . ?
O2 C13 C14 120.2(6) . . ?
O2A C13 C14 116.4(5) . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 C19 119.0(2) . . ?
C19 C14 C13 121.1(2) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 119.3(2) . . ?
C17 C18 C20 120.3(2) . . ?
C19 C18 C20 120.4(2) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
O3 C20 C18 118.8(2) . . ?
O4 C20 O3 121.8(2) . . ?
O4 C20 C18 119.3(2) . . ?
C8 N5 N4 105.9(5) . . ?
N6 C8 H8 124.4 . . ?
N5 C8 N6 111.1(6) . . ?
N5 C8 H8 124.4 . . ?
N4 N5A C8A 104.7(8) . . ?
N6 C8A H8A 123.8 . . ?
N5A C8A N6 112.4(8) . . ?
N5A C8A H8A 123.8 . . ?
H6A O6 H6B 104(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O2 0.93 2.19 2.905(11) 133.3 . yes
C1 H1 O2A 0.93 2.12 2.911(11) 142.3 . yes
C1 H1 O6 0.93 2.53 3.274(4) 137.2 . yes
C2 H2 O4 0.93 2.59 3.396(3) 144.9 1_645 yes
C3 H3A O1 0.97 2.63 3.446(3) 141.5 1_655 yes
C3 H3B O6 0.97 2.62 3.432(4) 141.5 . yes
C7 H7 O4 0.93 2.64 3.200(4) 119.7 1_545 yes
C9 H9A N2 0.97 2.66 3.457(4) 139.2 2_656 yes
C9 H9B O6 0.97 2.59 3.350(5) 135.0 2_666 yes
C8A H8A O6 0.93 2.65 3.336(11) 130.8 2_666 yes
O5 H5A N2 0.832(19) 2.11(2) 2.910(3) 163(4) 2_657 yes
O5 H5B O3 0.851(18) 1.84(2) 2.671(2) 164(4) 2_667 yes
O6 H6A O5 0.841(19) 2.10(2) 2.930(3) 171(4) 2_667 yes
O6 H6B O2 0.842(18) 2.02(2) 2.839(12) 165(4) . yes
O6 H6B O2A 0.842(18) 2.04(3) 2.804(13) 151(4) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C13 C14 -175.96(17) . . . . ?
Cd1 O1 C13 O2 -12.8(5) . . . . ?
Cd1 O1 C13 O2A 18.9(5) . . . . ?
Cd1 O3 C20 O4 1.4(3) 1_565 . . . ?
Cd1 O3 C20 C18 179.33(19) 1_565 . . . ?
Cd1 O4 C20 O3 -1.3(2) 1_565 . . . ?
Cd1 O4 C20 C18 -179.3(2) 1_565 . . . ?
Cd1 N1 N2 C2 172.82(18) . . . . ?
Cd1 N1 C1 N3 -173.40(16) . . . . ?
Cd1 N4 C7 N6 -170.4(2) . . . . ?
Cd1 N4 N5 C8 161.4(5) . . . . ?
Cd1 N4 N5A C8A -175.8(6) . . . . ?
O1 C13 C14 C15 6.1(4) . . . . ?
O1 C13 C14 C19 -175.7(2) . . . . ?
N1 N2 C2 N3 0.1(3) . . . . ?
N2 N1 C1 N3 0.5(3) . . . . ?
N3 C3 C4 C5 30.8(4) . . . . ?
N3 C3 C4 C6 -152.2(2) . . . 2_766 ?
N4 N5 C8 N6 2.7(9) . . . . ?
N4 N5A C8A N6 -2.0(13) . . . . ?
N6 C9 C10 C11 -73.3(5) . . . . ?
N6 C9 C10 C12 107.1(4) . . . . ?
C1 N1 N2 C2 -0.3(3) . . . . ?
C1 N3 C2 N2 0.2(3) . . . . ?
C1 N3 C3 C4 -85.0(3) . . . . ?
C2 N3 C1 N1 -0.4(3) . . . . ?
C2 N3 C3 C4 99.6(3) . . . . ?
C3 N3 C1 N1 -176.7(2) . . . . ?
C3 N3 C2 N2 176.3(2) . . . . ?
C3 C4 C5 C6 176.1(3) . . . . ?
C4 C5 C6 C4 0.9(5) . . . 2_766 ?
C6 C4 C5 C6 -0.9(5) 2_766 . . . ?
C7 N4 N5 C8 7.0(7) . . . . ?
C7 N4 N5A C8A -13.7(10) . . . . ?
C7 N6 C9 C10 -17.3(6) . . . . ?
C7 N6 C8 N5 -11.3(9) . . . . ?
C7 N6 C8A N5A 16.0(11) . . . . ?
C9 N6 C7 N4 179.1(4) . . . . ?
C9 N6 C8 N5 -175.5(6) . . . . ?
C9 N6 C8A N5A 172.5(7) . . . . ?
C9 C10 C11 C12 -179.6(3) . . . 2_556 ?
C9 C10 C12 C11 179.6(3) . . . 2_556 ?
C11 C10 C12 C11 0.0(6) . . . 2_556 ?
C12 C10 C11 C12 0.0(6) . . . 2_556 ?
C13 C14 C15 C16 175.9(2) . . . . ?
C13 C14 C19 C18 -178.2(2) . . . . ?
C14 C15 C16 C17 2.1(4) . . . . ?
C15 C14 C19 C18 0.0(4) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C16 C17 C18 C19 -2.7(4) . . . . ?
C16 C17 C18 C20 176.9(2) . . . . ?
C17 C18 C19 C14 2.5(4) . . . . ?
C17 C18 C20 O3 171.4(2) . . . . ?
C17 C18 C20 O4 -10.6(4) . . . . ?
C19 C14 C15 C16 -2.3(4) . . . . ?
C19 C18 C20 O3 -9.0(4) . . . . ?
C19 C18 C20 O4 169.0(2) . . . . ?
C20 C18 C19 C14 -177.1(2) . . . . ?
O2 C13 C14 C15 -157.1(5) . . . . ?
O2 C13 C14 C19 21.1(6) . . . . ?
N5 N4 C7 N6 -14.9(5) . . . . ?
C8 N6 C7 N4 16.8(6) . . . . ?
C8 N6 C9 C10 142.3(6) . . . . ?
O2A C13 C14 C15 172.5(5) . . . . ?
O2A C13 C14 C19 -9.3(6) . . . . ?
N5A N4 C7 N6 26.9(6) . . . . ?
C8A N6 C7 N4 -25.7(6) . . . . ?
C8A N6 C9 C10 -165.5(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_6cdbtrb12bdc
_database_code_depnum_ccdc_archive 'CCDC 1554831'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-03-01
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C40 H32 Cd2 N12 O8, 3(H2 O)'
_chemical_formula_sum            'C40 H38 Cd2 N12 O11'
_chemical_formula_weight         1087.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0996(5)
_cell_length_b                   17.0411(8)
_cell_length_c                   22.1425(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.1440(10)
_cell_angle_gamma                90
_cell_volume                     4171.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.4524
_exptl_absorpt_correction_T_min  0.2106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_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    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            119670
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8787
_reflns_number_total             10409
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.261
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         10409
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.038
_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)+(0.0244P)²+4.5082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0604
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
2. Restrained distances
 H9A-O9
 0.9 with sigma of 0.02
 H9B-O9
 0.9 with sigma of 0.02
 H9A-H9B
 1.4 with sigma of 0.02
 H10A-O10
 0.9 with sigma of 0.02
 H10B-O10
 0.9 with sigma of 0.02
 H10A-H10B
 1.4 with sigma of 0.02
 H11A-O11
 0.9 with sigma of 0.02
 H11B-O11
 0.9 with sigma of 0.02
 H11A-H11B
 1.4 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C25(H25A,H25B), C31(H31A,H31B), C38(H38A,H38B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28),
  C29(H29), C30(H30), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.50741(2) 0.35822(2) 0.16250(2) 0.01199(4) Uani 1 1 d . . . . .
Cd2 Cd 0.48243(2) 0.34778(2) 0.33468(2) 0.01342(4) Uani 1 1 d . . . . .
O1 O 0.62017(12) 0.38429(8) 0.25701(6) 0.0152(3) Uani 1 1 d . . . . .
O2 O 0.68509(13) 0.29922(9) 0.32724(6) 0.0210(3) Uani 1 1 d . . . . .
O3 O 0.67097(12) 0.27901(8) 0.16404(7) 0.0187(3) Uani 1 1 d . . . . .
O4 O 0.81785(16) 0.29018(15) 0.10328(8) 0.0498(6) Uani 1 1 d . . . . .
O5 O 0.37742(15) 0.17137(9) 0.58085(7) 0.0252(3) Uani 1 1 d . . . . .
O6 O 0.43100(13) 0.28643(9) 0.54282(7) 0.0222(3) Uani 1 1 d . . . . .
O7 O 0.42183(13) 0.24575(9) 0.40865(7) 0.0206(3) Uani 1 1 d . . . . .
O8 O 0.31146(13) 0.35232(8) 0.38781(7) 0.0212(3) Uani 1 1 d . . . . .
O9 O 0.6416(2) 0.37534(13) 0.63199(13) 0.0623(7) Uani 1 1 d D . . . .
H9A H 0.621(3) 0.3215(10) 0.6322(16) 0.075 Uiso 1 1 d DR . . . .
H9B H 0.566(2) 0.3951(17) 0.6165(16) 0.075 Uiso 1 1 d DR . . . .
O10 O 0.66298(16) 0.24620(10) 0.50685(7) 0.0290(4) Uani 1 1 d D . . . .
H10A H 0.7106(18) 0.2425(16) 0.5408(9) 0.035 Uiso 1 1 d DR . . . .
H10B H 0.5925(15) 0.2580(16) 0.5190(11) 0.035 Uiso 1 1 d DR . . . .
O11 O 0.70260(19) 0.16342(10) 0.40143(8) 0.0369(4) Uani 1 1 d D . . . .
H11A H 0.681(3) 0.1850(16) 0.4358(8) 0.044 Uiso 1 1 d DR . . . .
H11B H 0.693(3) 0.2025(14) 0.3755(10) 0.044 Uiso 1 1 d DR . . . .
N1 N 0.58457(16) 0.45071(10) 0.10283(8) 0.0183(4) Uani 1 1 d . . . . .
N2 N 0.58300(18) 0.53125(10) 0.10996(8) 0.0235(4) Uani 1 1 d . . . . .
N3 N 0.66887(15) 0.50208(10) 0.02732(7) 0.0157(3) Uani 1 1 d . . . . .
N4 N 0.57247(15) 0.43469(10) 0.40403(8) 0.0190(4) Uani 1 1 d . . . . .
N5 N 0.54809(17) 0.51404(10) 0.40915(8) 0.0225(4) Uani 1 1 d . . . . .
N6 N 0.67192(16) 0.47779(10) 0.48628(8) 0.0204(4) Uani 1 1 d . . . . .
N7 N 0.42624(16) 0.24436(10) 0.27019(8) 0.0183(4) Uani 1 1 d . . . . .
N8 N 0.41746(15) 0.25346(10) 0.20826(8) 0.0174(3) Uani 1 1 d . . . . .
N9 N 0.35478(16) 0.13598(10) 0.22849(8) 0.0183(4) Uani 1 1 d . . . . .
N10 N -0.28336(16) 0.04857(10) 0.25995(8) 0.0208(4) Uani 1 1 d . . . . .
N11 N -0.39390(15) -0.04703(10) 0.29034(7) 0.0154(3) Uani 1 1 d . . . . .
N12 N -0.37089(15) -0.06145(10) 0.23090(7) 0.0162(3) Uani 1 1 d . . . . .
C1 C 0.70250(17) 0.34053(11) 0.28217(9) 0.0139(4) Uani 1 1 d . . . . .
C2 C 0.82913(17) 0.34531(11) 0.26266(9) 0.0169(4) Uani 1 1 d . . . . .
C3 C 0.91643(19) 0.37103(14) 0.30748(11) 0.0242(5) Uani 1 1 d . . . . .
H3 H 0.893963 0.381432 0.347097 0.029 Uiso 1 1 calc R . . . .
C4 C 1.0356(2) 0.38165(15) 0.29506(12) 0.0317(6) Uani 1 1 d . . . . .
H4 H 1.093948 0.400189 0.325752 0.038 Uiso 1 1 calc R . . . .
C5 C 1.0689(2) 0.36514(17) 0.23789(13) 0.0366(6) Uani 1 1 d . . . . .
H5 H 1.150536 0.371658 0.229194 0.044 Uiso 1 1 calc R . . . .
C6 C 0.9831(2) 0.33906(15) 0.19326(12) 0.0294(5) Uani 1 1 d . . . . .
H6 H 1.006964 0.327529 0.154087 0.035 Uiso 1 1 calc R . . . .
C7 C 0.86239(18) 0.32930(12) 0.20440(10) 0.0199(4) Uani 1 1 d . . . . .
C8 C 0.77750(19) 0.29793(13) 0.15310(10) 0.0226(5) Uani 1 1 d . . . . .
C9 C 0.36045(19) 0.23018(12) 0.54612(9) 0.0169(4) Uani 1 1 d . . . . .
C10 C 0.24055(18) 0.23052(11) 0.50792(9) 0.0152(4) Uani 1 1 d . . . . .
C11 C 0.1381(2) 0.20621(13) 0.53464(10) 0.0238(5) Uani 1 1 d . . . . .
H11 H 0.146066 0.190106 0.575885 0.029 Uiso 1 1 calc R . . . .
C12 C 0.0251(2) 0.20482(14) 0.50285(12) 0.0290(5) Uani 1 1 d . . . . .
H12 H -0.044081 0.190068 0.522515 0.035 Uiso 1 1 calc R . . . .
C13 C 0.01378(19) 0.22512(14) 0.44217(12) 0.0281(5) Uani 1 1 d . . . . .
H13 H -0.062711 0.221848 0.419339 0.034 Uiso 1 1 calc R . . . .
C14 C 0.11409(19) 0.25018(13) 0.41481(10) 0.0212(4) Uani 1 1 d . . . . .
H14 H 0.105714 0.264239 0.373124 0.025 Uiso 1 1 calc R . . . .
C15 C 0.22745(17) 0.25519(11) 0.44734(9) 0.0146(4) Uani 1 1 d . . . . .
C16 C 0.32952(17) 0.28626(12) 0.41347(8) 0.0148(4) Uani 1 1 d . . . . .
C17 C 0.6351(2) 0.43540(12) 0.05316(10) 0.0213(4) Uani 1 1 d . . . . .
H17 H 0.646411 0.384269 0.037537 0.026 Uiso 1 1 calc R . . . .
C18 C 0.6335(2) 0.55982(12) 0.06401(10) 0.0243(5) Uani 1 1 d . . . . .
H18 H 0.644360 0.614259 0.057006 0.029 Uiso 1 1 calc R . . . .
C19 C 0.73777(19) 0.50786(13) -0.02606(9) 0.0191(4) Uani 1 1 d . . . . .
H19A H 0.717654 0.558102 -0.047048 0.023 Uiso 1 1 calc R . . . .
H19B H 0.712710 0.464774 -0.054440 0.023 Uiso 1 1 calc R . . . .
C20 C 0.87348(18) 0.50363(11) -0.01067(9) 0.0168(4) Uani 1 1 d . . . . .
C21 C 0.9473(2) 0.51595(13) -0.05717(9) 0.0213(4) Uani 1 1 d . . . . .
H21 H 0.911475 0.527021 -0.096842 0.026 Uiso 1 1 calc R . . . .
C22 C 0.9279(2) 0.48758(13) 0.04690(9) 0.0209(4) Uani 1 1 d . . . . .
H22 H 0.879188 0.478962 0.079443 0.025 Uiso 1 1 calc R . . . .
C23 C 0.6467(2) 0.41479(12) 0.45063(10) 0.0211(4) Uani 1 1 d . . . . .
H23 H 0.678212 0.363554 0.458232 0.025 Uiso 1 1 calc R . . . .
C24 C 0.6092(2) 0.53747(13) 0.45880(10) 0.0233(5) Uani 1 1 d . . . . .
H24 H 0.609567 0.589769 0.473671 0.028 Uiso 1 1 calc R . . . .
C25 C 0.7602(2) 0.48273(16) 0.53998(11) 0.0337(6) Uani 1 1 d . . . . .
H25A H 0.755938 0.434524 0.564646 0.040 Uiso 1 1 calc R . . . .
H25B H 0.740522 0.528070 0.565271 0.040 Uiso 1 1 calc R . . . .
C26 C 0.8861(2) 0.49206(15) 0.52060(11) 0.0310(6) Uani 1 1 d . . . . .
C27 C 0.9309(2) 0.56542(16) 0.50823(14) 0.0407(7) Uani 1 1 d . . . . .
H27 H 0.883191 0.610696 0.513802 0.049 Uiso 1 1 calc R . . . .
C28 C 0.9557(2) 0.42636(16) 0.51215(14) 0.0404(7) Uani 1 1 d . . . . .
H28 H 0.925592 0.375639 0.520347 0.049 Uiso 1 1 calc R . . . .
C29 C 0.3885(2) 0.17365(12) 0.28117(9) 0.0207(4) Uani 1 1 d . . . . .
H29 H 0.385149 0.151774 0.320445 0.025 Uiso 1 1 calc R . . . .
C30 C 0.37420(19) 0.18791(12) 0.18452(10) 0.0203(4) Uani 1 1 d . . . . .
H30 H 0.358665 0.178272 0.142283 0.024 Uiso 1 1 calc R . . . .
C31 C 0.2898(2) 0.06048(12) 0.22168(11) 0.0262(5) Uani 1 1 d . . . . .
H31A H 0.325202 0.022610 0.252206 0.031 Uiso 1 1 calc R . . . .
H31B H 0.298162 0.038512 0.180871 0.031 Uiso 1 1 calc R . . . .
C32 C 0.1577(2) 0.07310(12) 0.23013(10) 0.0240(5) Uani 1 1 d . . . . .
C33 C 0.0757(2) 0.09457(14) 0.18201(10) 0.0287(5) Uani 1 1 d . . . . .
H33 H 0.101625 0.098039 0.142363 0.034 Uiso 1 1 calc R . . . .
C34 C -0.0437(2) 0.11102(14) 0.19104(11) 0.0297(5) Uani 1 1 d . . . . .
H34 H -0.098808 0.125901 0.157712 0.036 Uiso 1 1 calc R . . . .
C35 C -0.0826(2) 0.10576(13) 0.24869(10) 0.0246(5) Uani 1 1 d . . . . .
C36 C -0.0007(2) 0.08486(16) 0.29668(11) 0.0350(6) Uani 1 1 d . . . . .
H36 H -0.026332 0.082068 0.336429 0.042 Uiso 1 1 calc R . . . .
C37 C 0.1182(2) 0.06796(16) 0.28751(11) 0.0338(6) Uani 1 1 d . . . . .
H37 H 0.173136 0.052726 0.320840 0.041 Uiso 1 1 calc R . . . .
C38 C -0.2123(2) 0.12234(13) 0.25946(12) 0.0285(5) Uani 1 1 d . . . . .
H38A H -0.215053 0.149638 0.298774 0.034 Uiso 1 1 calc R . . . .
H38B H -0.248709 0.157364 0.227131 0.034 Uiso 1 1 calc R . . . .
C39 C -0.34102(18) 0.01944(12) 0.30610(9) 0.0178(4) Uani 1 1 d . . . . .
H39 H -0.342980 0.043734 0.344613 0.021 Uiso 1 1 calc R . . . .
C40 C -0.3048(2) -0.00359(12) 0.21444(10) 0.0213(4) Uani 1 1 d . . . . .
H40 H -0.275551 0.001281 0.175584 0.026 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 2.3819(14) . ?
Cd1 O3 2.2600(14) . ?
Cd1 O5 2.2665(15) 4_565 ?
Cd1 N1 2.2729(16) . ?
Cd1 N8 2.3221(16) . ?
Cd1 N11 2.3498(16) 2 ?
Cd2 O1 2.4808(14) . ?
Cd2 O2 2.4163(15) . ?
Cd2 O7 2.5209(15) . ?
Cd2 O8 2.3219(15) . ?
Cd2 N4 2.2968(17) . ?
Cd2 N7 2.3183(17) . ?
Cd2 N12 2.3899(16) 2 ?
Cd2 C16 2.7484(19) . ?
O1 C1 1.269(2) . ?
O2 C1 1.250(2) . ?
O3 C8 1.270(2) . ?
O4 C8 1.234(3) . ?
O5 C9 1.267(2) . ?
O6 C9 1.244(3) . ?
O7 C16 1.248(2) . ?
O8 C16 1.269(2) . ?
O9 H9A 0.944(17) . ?
O9 H9B 0.939(18) . ?
O10 H10A 0.881(16) . ?
O10 H10B 0.873(16) . ?
O11 H11A 0.896(16) . ?
O11 H11B 0.879(16) . ?
N1 N2 1.382(2) . ?
N1 C17 1.305(3) . ?
N2 C18 1.300(3) . ?
N3 C17 1.341(3) . ?
N3 C18 1.356(3) . ?
N3 C19 1.468(2) . ?
N4 N5 1.386(2) . ?
N4 C23 1.306(3) . ?
N5 C24 1.302(3) . ?
N6 C23 1.347(3) . ?
N6 C24 1.346(3) . ?
N6 C25 1.474(3) . ?
N7 N8 1.375(2) . ?
N7 C29 1.306(3) . ?
N8 C30 1.307(3) . ?
N9 C29 1.354(3) . ?
N9 C30 1.347(3) . ?
N9 C31 1.476(3) . ?
N10 C38 1.485(3) . ?
N10 C39 1.348(3) . ?
N10 C40 1.349(3) . ?
N11 N12 1.385(2) . ?
N11 C39 1.309(3) . ?
N12 C40 1.301(3) . ?
C1 C2 1.509(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.400(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(3) . ?
C7 C8 1.507(3) . ?
C9 C10 1.512(3) . ?
C10 C11 1.391(3) . ?
C10 C15 1.401(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(3) . ?
C15 C16 1.510(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.516(3) . ?
C20 C21 1.388(3) . ?
C20 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) 3_765 ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.506(4) . ?
C26 C27 1.382(4) . ?
C26 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(4) 3_766 ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.510(3) . ?
C32 C33 1.387(3) . ?
C32 C37 1.383(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(3) . ?
C35 C36 1.382(4) . ?
C35 C38 1.506(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(4) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

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
O3 Cd1 O1 74.93(5) . . ?
O3 Cd1 O5 109.40(5) . 4_565 ?
O3 Cd1 N1 94.53(6) . . ?
O3 Cd1 N8 84.86(6) . . ?
O3 Cd1 N11 149.96(5) . 2 ?
O5 Cd1 O1 171.53(5) 4_565 . ?
O5 Cd1 N1 86.37(6) 4_565 . ?
O5 Cd1 N8 84.79(6) 4_565 . ?
O5 Cd1 N11 100.31(6) 4_565 2 ?
N1 Cd1 O1 100.70(6) . . ?
N1 Cd1 N8 170.38(6) . . ?
N1 Cd1 N11 91.54(6) . 2 ?
N8 Cd1 O1 88.43(5) . . ?
N8 Cd1 N11 93.77(6) . 2 ?
N11 Cd1 O1 75.03(5) 2 . ?
O1 Cd2 O7 147.18(4) . . ?
O1 Cd2 C16 171.80(5) . . ?
O2 Cd2 O1 53.36(4) . . ?
O2 Cd2 O7 96.45(5) . . ?
O2 Cd2 C16 122.98(5) . . ?
O7 Cd2 C16 26.96(5) . . ?
O8 Cd2 O1 157.72(5) . . ?
O8 Cd2 O2 148.66(5) . . ?
O8 Cd2 O7 54.27(5) . . ?
O8 Cd2 N12 83.33(5) . 2 ?
O8 Cd2 C16 27.36(5) . . ?
N4 Cd2 O1 92.49(5) . . ?
N4 Cd2 O2 85.09(6) . . ?
N4 Cd2 O7 97.81(6) . . ?
N4 Cd2 O8 88.06(6) . . ?
N4 Cd2 N7 168.22(6) . . ?
N4 Cd2 N12 99.18(6) . 2 ?
N4 Cd2 C16 94.48(6) . . ?
N7 Cd2 O1 84.96(5) . . ?
N7 Cd2 O2 84.16(6) . . ?
N7 Cd2 O7 78.65(5) . . ?
N7 Cd2 O8 98.65(6) . . ?
N7 Cd2 N12 91.24(6) . 2 ?
N7 Cd2 C16 87.35(6) . . ?
N12 Cd2 O1 74.59(5) 2 . ?
N12 Cd2 O2 127.95(5) 2 . ?
N12 Cd2 O7 133.41(5) 2 . ?
N12 Cd2 C16 108.47(6) 2 . ?
Cd1 O1 Cd2 104.74(5) . . ?
C1 O1 Cd1 125.25(12) . . ?
C1 O1 Cd2 90.72(11) . . ?
C1 O2 Cd2 94.19(12) . . ?
C8 O3 Cd1 127.31(13) . . ?
C9 O5 Cd1 135.20(14) . 4_566 ?
C16 O7 Cd2 86.73(12) . . ?
C16 O8 Cd2 95.39(12) . . ?
H9A O9 H9B 98(2) . . ?
H10A O10 H10B 103.8(19) . . ?
H11A O11 H11B 102.7(19) . . ?
N2 N1 Cd1 127.81(13) . . ?
C17 N1 Cd1 124.34(14) . . ?
C17 N1 N2 107.80(16) . . ?
C18 N2 N1 105.77(17) . . ?
C17 N3 C18 104.62(17) . . ?
C17 N3 C19 125.91(17) . . ?
C18 N3 C19 129.29(17) . . ?
N5 N4 Cd2 127.41(13) . . ?
C23 N4 Cd2 124.51(14) . . ?
C23 N4 N5 107.62(17) . . ?
C24 N5 N4 106.12(17) . . ?
C23 N6 C25 127.34(19) . . ?
C24 N6 C23 105.38(17) . . ?
C24 N6 C25 126.93(19) . . ?
N8 N7 Cd2 121.31(12) . . ?
C29 N7 Cd2 131.30(14) . . ?
C29 N7 N8 107.13(16) . . ?
N7 N8 Cd1 121.82(12) . . ?
C30 N8 Cd1 129.66(14) . . ?
C30 N8 N7 107.17(16) . . ?
C29 N9 C31 126.58(18) . . ?
C30 N9 C29 105.14(17) . . ?
C30 N9 C31 127.37(18) . . ?
C39 N10 C38 127.31(18) . . ?
C39 N10 C40 105.05(17) . . ?
C40 N10 C38 127.64(18) . . ?
N12 N11 Cd1 116.89(12) . 2_545 ?
C39 N11 Cd1 136.21(14) . 2_545 ?
C39 N11 N12 106.88(16) . . ?
N11 N12 Cd2 124.24(12) . 2_545 ?
C40 N12 Cd2 126.50(14) . 2_545 ?
C40 N12 N11 106.77(16) . . ?
O1 C1 C2 119.68(17) . . ?
O2 C1 O1 121.63(18) . . ?
O2 C1 C2 118.26(17) . . ?
C3 C2 C1 114.76(19) . . ?
C3 C2 C7 119.56(19) . . ?
C7 C2 C1 125.63(18) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.5(2) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C8 124.39(18) . . ?
C6 C7 C2 118.5(2) . . ?
C6 C7 C8 117.0(2) . . ?
O3 C8 C7 118.44(19) . . ?
O4 C8 O3 124.2(2) . . ?
O4 C8 C7 117.32(19) . . ?
O5 C9 C10 114.72(18) . . ?
O6 C9 O5 125.80(19) . . ?
O6 C9 C10 119.44(18) . . ?
C11 C10 C9 118.23(18) . . ?
C11 C10 C15 118.57(19) . . ?
C15 C10 C9 123.20(18) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(2) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.1(2) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C16 124.26(17) . . ?
C14 C15 C10 119.17(18) . . ?
C14 C15 C16 116.56(18) . . ?
O7 C16 Cd2 66.31(11) . . ?
O7 C16 O8 123.40(18) . . ?
O7 C16 C15 120.47(18) . . ?
O8 C16 Cd2 57.25(10) . . ?
O8 C16 C15 115.99(17) . . ?
C15 C16 Cd2 169.36(13) . . ?
N1 C17 N3 110.37(18) . . ?
N1 C17 H17 124.8 . . ?
N3 C17 H17 124.8 . . ?
N2 C18 N3 111.43(18) . . ?
N2 C18 H18 124.3 . . ?
N3 C18 H18 124.3 . . ?
N3 C19 H19A 108.9 . . ?
N3 C19 H19B 108.9 . . ?
N3 C19 C20 113.25(17) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C21 C20 C19 117.81(18) . . ?
C22 C20 C19 123.88(18) . . ?
C22 C20 C21 118.30(19) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.3(2) 3_765 . ?
C22 C21 H21 119.3 3_765 . ?
C20 C22 H22 119.8 . . ?
C21 C22 C20 120.38(19) 3_765 . ?
C21 C22 H22 119.8 3_765 . ?
N4 C23 N6 109.83(18) . . ?
N4 C23 H23 125.1 . . ?
N6 C23 H23 125.1 . . ?
N5 C24 N6 111.05(19) . . ?
N5 C24 H24 124.5 . . ?
N6 C24 H24 124.5 . . ?
N6 C25 H25A 109.7 . . ?
N6 C25 H25B 109.7 . . ?
N6 C25 C26 110.05(19) . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 C28 119.4(2) . . ?
C28 C26 C25 119.8(3) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(2) . 3_766 ?
C28 C27 H27 119.6 3_766 . ?
C26 C28 H28 120.0 . . ?
C27 C28 C26 119.9(3) 3_766 . ?
C27 C28 H28 120.0 3_766 . ?
N7 C29 N9 110.22(18) . . ?
N7 C29 H29 124.9 . . ?
N9 C29 H29 124.9 . . ?
N8 C30 N9 110.33(18) . . ?
N8 C30 H30 124.8 . . ?
N9 C30 H30 124.8 . . ?
N9 C31 H31A 109.8 . . ?
N9 C31 H31B 109.8 . . ?
N9 C31 C32 109.51(18) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
C33 C32 C31 121.3(2) . . ?
C37 C32 C31 119.7(2) . . ?
C37 C32 C33 118.8(2) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(2) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(2) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C38 121.0(2) . . ?
C36 C35 C34 119.1(2) . . ?
C36 C35 C38 119.9(2) . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(2) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C36 120.4(2) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
N10 C38 C35 110.99(19) . . ?
N10 C38 H38A 109.4 . . ?
N10 C38 H38B 109.4 . . ?
C35 C38 H38A 109.4 . . ?
C35 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
N10 C39 H39 124.8 . . ?
N11 C39 N10 110.41(18) . . ?
N11 C39 H39 124.8 . . ?
N10 C40 H40 124.6 . . ?
N12 C40 N10 110.88(18) . . ?
N12 C40 H40 124.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O3 0.944(17) 1.91(2) 2.736(3) 144(3) 4_566
O9 H9B N5 0.939(18) 2.05(2) 2.911(3) 152(3) 3_666
O10 H10A O4 0.881(16) 1.830(17) 2.691(2) 165(3) 4_566
O10 H10B O6 0.873(16) 1.974(16) 2.846(2) 177(2) .
O11 H11A O10 0.896(16) 1.913(18) 2.796(2) 168(3) .
O11 H11B O2 0.879(16) 1.962(17) 2.835(2) 171(3) .
C17 H17 O10 0.95 2.34 3.284(3) 174.2 4_565
C18 H18 O7 0.95 2.50 3.294(3) 141.4 2_655
C19 H19A O5 0.99 2.29 3.255(3) 163.5 2_655
C19 H19B O11 0.99 2.39 3.337(3) 159.6 4_565
C23 H23 O10 0.95 2.28 3.130(3) 147.8 .
C24 H24 O6 0.95 2.18 3.034(3) 148.8 3_666
C25 H25A O9 0.99 2.28 3.117(4) 141.8 .
C25 H25B O8 0.99 2.38 3.364(3) 171.4 3_666
C29 H29 O7 0.95 2.53 3.070(3) 116.2 .
C29 H29 N2 0.95 2.57 3.415(3) 147.9 2_645
C30 H30 O6 0.95 2.48 3.285(3) 141.8 4_565
C31 H31A O1 0.99 2.45 3.186(3) 131.1 2_645
C38 H38A O11 0.99 2.54 3.435(3) 150.9 1_455
C38 H38B O3 0.99 2.61 3.575(3) 164.4 1_455
C38 H38B O9 0.99 2.40 3.127(4) 129.5 4_465
C39 H39 O11 0.95 2.43 3.245(3) 144.2 1_455

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 -105.59(19) . . . . ?
Cd1 O1 C1 C2 82.1(2) . . . . ?
Cd1 O3 C8 O4 -95.7(3) . . . . ?
Cd1 O3 C8 C7 86.6(2) . . . . ?
Cd1 O5 C9 O6 13.4(3) 4_566 . . . ?
Cd1 O5 C9 C10 -164.26(14) 4_566 . . . ?
Cd1 N1 N2 C18 -177.76(15) . . . . ?
Cd1 N1 C17 N3 178.46(13) . . . . ?
Cd1 N8 C30 N9 166.34(14) . . . . ?
Cd1 N11 N12 Cd2 18.69(18) 2_545 . . 2_545 ?
Cd1 N11 N12 C40 -178.23(13) 2_545 . . . ?
Cd1 N11 C39 N10 177.76(14) 2_545 . . . ?
Cd2 O1 C1 O2 3.10(19) . . . . ?
Cd2 O1 C1 C2 -169.23(16) . . . . ?
Cd2 O2 C1 O1 -3.19(19) . . . . ?
Cd2 O2 C1 C2 169.24(15) . . . . ?
Cd2 O7 C16 O8 -4.60(19) . . . . ?
Cd2 O7 C16 C15 170.78(16) . . . . ?
Cd2 O8 C16 O7 5.0(2) . . . . ?
Cd2 O8 C16 C15 -170.56(14) . . . . ?
Cd2 N4 N5 C24 172.40(15) . . . . ?
Cd2 N4 C23 N6 -172.57(13) . . . . ?
Cd2 N7 N8 Cd1 17.6(2) . . . . ?
Cd2 N7 N8 C30 -174.52(14) . . . . ?
Cd2 N7 C29 N9 173.91(14) . . . . ?
Cd2 N12 C40 N10 162.32(14) 2_545 . . . ?
O1 C1 C2 C3 116.1(2) . . . . ?
O1 C1 C2 C7 -61.3(3) . . . . ?
O2 C1 C2 C3 -56.4(3) . . . . ?
O2 C1 C2 C7 126.1(2) . . . . ?
O5 C9 C10 C11 40.5(3) . . . . ?
O5 C9 C10 C15 -140.5(2) . . . . ?
O6 C9 C10 C11 -137.4(2) . . . . ?
O6 C9 C10 C15 41.6(3) . . . . ?
N1 N2 C18 N3 -0.4(3) . . . . ?
N2 N1 C17 N3 0.9(2) . . . . ?
N3 C19 C20 C21 -174.06(18) . . . . ?
N3 C19 C20 C22 6.5(3) . . . . ?
N4 N5 C24 N6 -0.1(2) . . . . ?
N5 N4 C23 N6 0.2(2) . . . . ?
N6 C25 C26 C27 85.8(3) . . . . ?
N6 C25 C26 C28 -90.9(3) . . . . ?
N7 N8 C30 N9 -0.3(2) . . . . ?
N8 N7 C29 N9 -0.2(2) . . . . ?
N9 C31 C32 C33 86.9(3) . . . . ?
N9 C31 C32 C37 -89.1(3) . . . . ?
N11 N12 C40 N10 -0.3(2) . . . . ?
N12 N11 C39 N10 -0.7(2) . . . . ?
C1 C2 C3 C4 -177.0(2) . . . . ?
C1 C2 C7 C6 177.9(2) . . . . ?
C1 C2 C7 C8 -5.5(3) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C2 C7 C8 O3 -5.5(3) . . . . ?
C2 C7 C8 O4 176.5(2) . . . . ?
C3 C2 C7 C6 0.6(3) . . . . ?
C3 C2 C7 C8 177.2(2) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C5 C6 C7 C2 -1.1(4) . . . . ?
C5 C6 C7 C8 -178.0(2) . . . . ?
C6 C7 C8 O3 171.2(2) . . . . ?
C6 C7 C8 O4 -6.7(3) . . . . ?
C7 C2 C3 C4 0.6(3) . . . . ?
C9 C10 C11 C12 180.0(2) . . . . ?
C9 C10 C15 C14 177.18(18) . . . . ?
C9 C10 C15 C16 -1.7(3) . . . . ?
C10 C11 C12 C13 2.6(3) . . . . ?
C10 C15 C16 Cd2 -175.4(6) . . . . ?
C10 C15 C16 O7 57.3(3) . . . . ?
C10 C15 C16 O8 -127.0(2) . . . . ?
C11 C10 C15 C14 -3.8(3) . . . . ?
C11 C10 C15 C16 177.29(18) . . . . ?
C11 C12 C13 C14 -3.2(4) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C10 3.3(3) . . . . ?
C13 C14 C15 C16 -177.7(2) . . . . ?
C14 C15 C16 Cd2 5.7(8) . . . . ?
C14 C15 C16 O7 -121.6(2) . . . . ?
C14 C15 C16 O8 54.1(2) . . . . ?
C15 C10 C11 C12 0.9(3) . . . . ?
C17 N1 N2 C18 -0.3(2) . . . . ?
C17 N3 C18 N2 0.9(3) . . . . ?
C17 N3 C19 C20 -85.5(2) . . . . ?
C18 N3 C17 N1 -1.1(2) . . . . ?
C18 N3 C19 C20 88.8(3) . . . . ?
C19 N3 C17 N1 174.38(18) . . . . ?
C19 N3 C18 N2 -174.3(2) . . . . ?
C19 C20 C21 C22 -179.46(19) . . . 3_765 ?
C19 C20 C22 C21 179.4(2) . . . 3_765 ?
C21 C20 C22 C21 0.0(3) . . . 3_765 ?
C22 C20 C21 C22 0.0(3) . . . 3_765 ?
C23 N4 N5 C24 -0.1(2) . . . . ?
C23 N6 C24 N5 0.1(3) . . . . ?
C23 N6 C25 C26 79.1(3) . . . . ?
C24 N6 C23 N4 -0.2(2) . . . . ?
C24 N6 C25 C26 -93.1(3) . . . . ?
C25 N6 C23 N4 -173.7(2) . . . . ?
C25 N6 C24 N5 173.7(2) . . . . ?
C25 C26 C27 C28 -177.1(2) . . . 3_766 ?
C25 C26 C28 C27 177.1(2) . . . 3_766 ?
C27 C26 C28 C27 0.3(4) . . . 3_766 ?
C28 C26 C27 C28 -0.3(4) . . . 3_766 ?
C29 N7 N8 Cd1 -167.61(14) . . . . ?
C29 N7 N8 C30 0.3(2) . . . . ?
C29 N9 C30 N8 0.2(2) . . . . ?
C29 N9 C31 C32 76.5(3) . . . . ?
C30 N9 C29 N7 0.0(2) . . . . ?
C30 N9 C31 C32 -91.0(3) . . . . ?
C31 N9 C29 N7 -169.7(2) . . . . ?
C31 N9 C30 N8 169.8(2) . . . . ?
C31 C32 C33 C34 -175.7(2) . . . . ?
C31 C32 C37 C36 175.4(2) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C33 C32 C37 C36 -0.7(4) . . . . ?
C33 C34 C35 C36 0.7(3) . . . . ?
C33 C34 C35 C38 -179.2(2) . . . . ?
C34 C35 C36 C37 -1.1(4) . . . . ?
C34 C35 C38 N10 96.2(3) . . . . ?
C35 C36 C37 C32 1.2(4) . . . . ?
C36 C35 C38 N10 -83.7(3) . . . . ?
C37 C32 C33 C34 0.3(3) . . . . ?
C38 N10 C39 N11 -179.7(2) . . . . ?
C38 N10 C40 N12 -179.9(2) . . . . ?
C38 C35 C36 C37 178.8(2) . . . . ?
C39 N10 C38 C35 118.9(2) . . . . ?
C39 N10 C40 N12 -0.2(2) . . . . ?
C39 N11 N12 Cd2 -162.47(13) . . . 2_545 ?
C39 N11 N12 C40 0.6(2) . . . . ?
C40 N10 C38 C35 -61.4(3) . . . . ?
C40 N10 C39 N11 0.6(2) . . . . ?

_shelx_SHELXL_version_number     2016/6
_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_1cdbtrbbtec_sq
_database_code_depnum_ccdc_archive 'CCDC 1554826'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H18 Cd2 N6 O10), C12 H20 Cd N6 O4'
_chemical_formula_sum            'C56 H56 Cd5 N18 O24'
_chemical_formula_weight         1927.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.418(7)
_cell_length_b                   15.686(4)
_cell_length_c                   21.471(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.597(5)
_cell_angle_gamma                90
_cell_volume                     7478(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14105
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.5243
_cell_measurement_theta_min      3.0435
_shelx_estimated_absorpt_T_max   0.589
_shelx_estimated_absorpt_T_min   0.470
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_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    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14392
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.100
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 35.0615
	          2theta: -20.0895
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             8763
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0059
_diffrn_orient_matrix_UB_12      0.0254
_diffrn_orient_matrix_UB_13      0.0367
_diffrn_orient_matrix_UB_21      -0.0340
_diffrn_orient_matrix_UB_22      -0.0416
_diffrn_orient_matrix_UB_23      0.0343
_diffrn_orient_matrix_UB_31      0.0417
_diffrn_orient_matrix_UB_32      -0.0115
_diffrn_orient_matrix_UB_33      0.0275
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5472
_reflns_number_total             6517
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.220
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6517
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.094
_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)+(0.0758P)²+82.1581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1842
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7A,H7B} of C7, {H10A,H10B} of O10, {H8A,H8B} of C8,
  {H16A,H16B} of C16
 At 1.5 times of:
  {H9A,H9B} of O9, {H12A,H12B} of O12, {H11A,H11B} of C29
2. Restrained distances
 H9A-O9
 0.9 with sigma of 0.02
 H9B-O9
 0.9 with sigma of 0.02
 H9A-H9B
 1.4 with sigma of 0.02
 H10A-O10
 0.9 with sigma of 0.02
 H10B-O10
 0.9 with sigma of 0.02
 H10A-H10B
 1.4 with sigma of 0.02
 H10A-Cd2
 2.6 with sigma of 0.02
 H10B-Cd2
 2.6 with sigma of 0.02
 H11A-O11
 0.9 with sigma of 0.02
 H11B-O11
 0.9 with sigma of 0.02
 H11A-H11B
 1.4 with sigma of 0.02
 H11A-Cd3
 2.6 with sigma of 0.02
 H11B-Cd3
 2.6 with sigma of 0.02
 H12A-O12
 0.9 with sigma of 0.02
 H12B-O12
 0.9 with sigma of 0.02
 C24-C28
 1.5 with sigma of 0.02
 H9B-H15_$6
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6)
Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C16)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C16(H16A,H16B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18), C21(H21), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.83511(3) 0.30802(5) 0.78274(3) 0.0341(2) Uani 1 1 d . . . . .
Cd2 Cd 0.67607(3) 0.21538(4) 0.68872(3) 0.02492(19) Uani 1 1 d D . . . .
Cd3 Cd 0.500000 0.000000 0.500000 0.0442(3) Uani 1 2 d DS T P . .
O1 O 0.7521(3) 0.2906(4) 0.6705(3) 0.0325(15) Uani 1 1 d . . . . .
O2 O 0.8417(3) 0.2421(4) 0.6844(3) 0.0383(16) Uani 1 1 d . . . . .
O3 O 0.7073(3) 0.1275(4) 0.6207(3) 0.0329(14) Uani 1 1 d . . . . .
O4 O 0.6480(4) 0.0886(6) 0.5144(4) 0.069(3) Uani 1 1 d . . . . .
O5 O 0.5972(4) 0.2113(4) 0.7375(4) 0.052(2) Uani 1 1 d . . . . .
O6 O 0.6175(3) 0.0971(4) 0.6918(3) 0.0337(15) Uani 1 1 d . . . . .
O7 O 0.6487(3) -0.0527(5) 0.7869(5) 0.060(2) Uani 1 1 d . . . . .
O8 O 0.5812(4) -0.1169(5) 0.6948(4) 0.054(2) Uani 1 1 d . . . . .
O9 O 0.8839(4) 0.3164(6) 0.9061(4) 0.065(2) Uani 1 1 d D . . . .
H9A H 0.9227(19) 0.334(6) 0.918(7) 0.098 Uiso 1 1 d DR . . . .
H9B H 0.891(4) 0.264(3) 0.926(6) 0.098 Uiso 1 1 d DR . . . .
O10 O 0.5983(4) 0.2687(6) 0.5924(4) 0.062(2) Uani 1 1 d D . . . .
H10A H 0.591(3) 0.317(3) 0.611(2) 0.074 Uiso 1 1 d DR . . . .
H10B H 0.5684(13) 0.235(4) 0.592(3) 0.074 Uiso 1 1 d DR . . . .
O11 O 0.4025(3) 0.0007(4) 0.4199(3) 0.0377(15) Uani 1 1 d D . . . .
O12 O 0.4831(4) -0.1029(8) 0.5671(6) 0.083(3) Uani 1 1 d D . . . .
H12A H 0.446(3) -0.110(11) 0.564(9) 0.125 Uiso 1 1 d DR . . . .
H12B H 0.509(6) -0.095(12) 0.611(3) 0.125 Uiso 1 1 d DR . . . .
N1 N 0.7539(4) 0.3753(5) 0.7921(4) 0.0351(18) Uani 1 1 d . . . . .
N2 N 0.6979(4) 0.3383(5) 0.7607(4) 0.0350(19) Uani 1 1 d . . . . .
N3 N 0.6863(4) 0.4555(5) 0.8081(4) 0.040(2) Uani 1 1 d . . . . .
N4 N 0.7475(3) 0.3551(5) 1.2203(4) 0.0288(16) Uani 1 1 d . . . . .
N5 N 0.6886(3) 0.3255(5) 1.1882(4) 0.0349(18) Uani 1 1 d . . . . .
N6 N 0.6959(4) 0.4515(5) 1.1473(4) 0.0349(18) Uani 1 1 d . . . . .
N7 N 0.4679(4) 0.0959(7) 0.5570(5) 0.058(3) Uani 1 1 d . . . . .
N8 N 0.4876(6) 0.1761(9) 0.5683(7) 0.083(4) Uani 1 1 d . . . . .
N9 N 0.4065(5) 0.1653(9) 0.5883(5) 0.072(3) Uani 1 1 d . . . . .
C1 C 0.6644(7) 0.5215(9) 0.9012(7) 0.0706(16) Uani 1 1 d . . . . .
C2 C 0.7045(7) 0.4735(9) 0.9508(6) 0.0706(16) Uani 1 1 d . . . . .
H2 H 0.729218 0.436883 0.939997 0.085 Uiso 1 1 calc R . . . .
C3 C 0.7104(7) 0.4767(9) 1.0182(6) 0.0706(16) Uani 1 1 d . . . . .
H3 H 0.740192 0.444575 1.051668 0.085 Uiso 1 1 calc R . . . .
C4 C 0.6742(7) 0.5247(9) 1.0354(6) 0.0706(16) Uani 1 1 d . . . . .
C5 C 0.6393(7) 0.5805(9) 0.9881(6) 0.0706(16) Uani 1 1 d . . . . .
H5 H 0.618245 0.621587 1.000488 0.085 Uiso 1 1 calc R . . . .
C6 C 0.6338(7) 0.5784(9) 0.9210(6) 0.0706(16) Uani 1 1 d . . . . .
H6 H 0.608486 0.617209 0.889264 0.085 Uiso 1 1 calc R . . . .
C7 C 0.6587(6) 0.5280(7) 0.8286(6) 0.051(3) Uani 1 1 d . . . . .
H7A H 0.616319 0.531130 0.797704 0.062 Uiso 1 1 calc R . . . .
H7B H 0.677601 0.580484 0.823830 0.062 Uiso 1 1 calc R . . . .
C8 C 0.6786(6) 0.5322(6) 1.1080(5) 0.051(3) Uani 1 1 d . . . . .
H8A H 0.708038 0.575621 1.132235 0.061 Uiso 1 1 calc R . . . .
H8B H 0.639961 0.550679 1.105972 0.061 Uiso 1 1 calc R . . . .
C9 C 0.7458(5) 0.4467(6) 0.8200(5) 0.043(3) Uani 1 1 d . . . . .
H9 H 0.776072 0.485314 0.844264 0.051 Uiso 1 1 calc R . . . .
C10 C 0.6587(5) 0.3879(6) 0.7709(5) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.617576 0.377059 0.754419 0.049 Uiso 1 1 calc R . . . .
C11 C 0.6571(5) 0.3850(7) 1.1436(5) 0.045(3) Uani 1 1 d . . . . .
H11 H 0.616219 0.382473 1.114861 0.054 Uiso 1 1 calc R . . . .
C12 C 0.7501(4) 0.4291(6) 1.1948(5) 0.035(2) Uani 1 1 d . . . . .
H12 H 0.784735 0.461994 1.207606 0.041 Uiso 1 1 calc R . . . .
C13 C 0.3037(6) 0.2235(10) 0.5503(6) 0.075(2) Uani 1 1 d . . . . .
C14 C 0.2566(6) 0.2464(10) 0.5659(7) 0.075(2) Uani 1 1 d . . . . .
H14 H 0.261048 0.243588 0.611017 0.090 Uiso 1 1 calc R . . . .
C15 C 0.2944(6) 0.2280(10) 0.4820(6) 0.075(2) Uani 1 1 d . . . . .
H15 H 0.325517 0.212324 0.470017 0.090 Uiso 1 1 calc DR . . . .
C16 C 0.3589(6) 0.1855(11) 0.6085(6) 0.075(2) Uani 1 1 d . . . . .
H16A H 0.373811 0.225757 0.646151 0.090 Uiso 1 1 calc R . . . .
H16B H 0.347094 0.134047 0.624769 0.090 Uiso 1 1 calc R . . . .
C17 C 0.4206(7) 0.0888(13) 0.5687(7) 0.089(5) Uani 1 1 d . . . . .
H17 H 0.399031 0.038586 0.564503 0.107 Uiso 1 1 calc R . . . .
C18 C 0.4493(8) 0.2159(10) 0.5875(8) 0.084(5) Uani 1 1 d . . . . .
H18 H 0.452251 0.273353 0.599131 0.101 Uiso 1 1 calc R . . . .
C19 C 0.7663(4) 0.2510(5) 0.5705(4) 0.0267(19) Uani 1 1 d . . . . .
C20 C 0.7208(4) 0.1959(6) 0.5290(5) 0.032(2) Uani 1 1 d . . . . .
C21 C 0.7051(4) 0.1964(6) 0.4590(4) 0.029(2) Uani 1 1 d . . . . .
H21 H 0.674483 0.160450 0.430940 0.035 Uiso 1 1 calc R . . . .
C22 C 0.7875(4) 0.2602(6) 0.6470(5) 0.0285(19) Uani 1 1 d . . . . .
C23 C 0.6906(4) 0.1340(6) 0.5575(5) 0.034(2) Uani 1 1 d . . . . .
C24 C 0.5446(3) 0.0840(5) 0.7386(4) 0.0243(18) Uani 1 1 d D . . . .
C25 C 0.5465(3) -0.0039(5) 0.7416(4) 0.0246(18) Uani 1 1 d . . . . .
C26 C 0.500000 0.1265(8) 0.750000 0.025(3) Uani 1 2 d S T P . .
H26 H 0.499999 0.185787 0.749999 0.030 Uiso 1 2 calc RS T P . .
C27 C 0.500000 -0.0478(8) 0.750000 0.032(3) Uani 1 2 d S T P . .
H27 H 0.500000 -0.107128 0.749999 0.038 Uiso 1 2 calc RS T P . .
C28 C 0.5900(4) 0.1343(6) 0.7218(4) 0.0276(19) Uani 1 1 d D . . . .
C29 C 0.5964(4) -0.0608(6) 0.7404(5) 0.032(2) Uani 1 1 d . . . . .
H11A H 0.3848(11) -0.031(4) 0.442(2) 0.049 Uiso 1 1 d DR . . . .
H11B H 0.4057(13) -0.039(4) 0.390(2) 0.049 Uiso 1 1 d DR . . . .


_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 2.434(6) . ?
Cd1 O2 2.415(6) . ?
Cd1 O8 2.230(7) 4_656 ?
Cd1 O9 2.414(8) . ?
Cd1 N1 2.329(8) . ?
Cd1 N5 2.328(8) 7_657 ?
Cd1 C22 2.754(9) . ?
Cd2 O1 2.366(6) . ?
Cd2 O3 2.354(6) . ?
Cd2 O5 2.546(7) . ?
Cd2 O6 2.360(6) . ?
Cd2 O10 2.306(8) . ?
Cd2 N2 2.388(7) . ?
Cd2 N4 2.342(8) 7_657 ?
Cd3 O11 2.284(7) 5_656 ?
Cd3 O11 2.284(7) . ?
Cd3 O12 2.312(10) 5_656 ?
Cd3 O12 2.312(10) . ?
Cd3 N7 2.274(10) 5_656 ?
Cd3 N7 2.274(10) . ?
O1 C22 1.262(10) . ?
O2 C22 1.261(11) . ?
O3 C23 1.247(11) . ?
O4 C23 1.282(11) . ?
O5 C28 1.247(11) . ?
O6 C28 1.253(10) . ?
O7 C29 1.258(12) . ?
O8 C29 1.252(12) . ?
O9 H9A 0.91(2) . ?
O9 H9B 0.91(2) . ?
O10 H10A 0.91(2) . ?
O10 H10B 0.90(2) . ?
O11 H11A 0.91(2) . ?
O11 H11B 0.92(2) . ?
O12 H12A 0.89(2) . ?
O12 H12B 0.91(2) . ?
N1 N2 1.376(10) . ?
N1 C9 1.322(12) . ?
N2 C10 1.321(12) . ?
N3 C7 1.481(13) . ?
N3 C9 1.372(14) . ?
N3 C10 1.331(12) . ?
N4 N5 1.390(10) . ?
N4 C12 1.296(12) . ?
N5 C11 1.329(13) . ?
N6 C8 1.482(12) . ?
N6 C11 1.389(13) . ?
N6 C12 1.338(12) . ?
N7 N8 1.333(16) . ?
N7 C17 1.287(18) . ?
N8 C18 1.325(19) . ?
N9 C16 1.433(15) . ?
N9 C17 1.36(2) . ?
N9 C18 1.318(19) . ?
C1 C2 1.340(17) . ?
C1 C6 1.341(16) . ?
C1 C7 1.508(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.325(16) . ?
C4 C5 1.343(16) . ?
C4 C8 1.522(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(16) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.373(17) . ?
C13 C15 1.390(17) . ?
C13 C16 1.527(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.305(17) 7_556 ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.397(12) . ?
C19 C21 1.392(12) 7_656 ?
C19 C22 1.510(12) . ?
C20 C21 1.387(12) . ?
C20 C23 1.496(12) . ?
C21 H21 0.9300 . ?
C24 C25 1.380(11) . ?
C24 C26 1.384(10) . ?
C24 C28 1.521(10) . ?
C25 C27 1.403(10) . ?
C25 C29 1.519(11) . ?
C26 H26 0.9300 . ?
C27 H27 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 C22 27.3(2) . . ?
O2 Cd1 O1 54.4(2) . . ?
O2 Cd1 C22 27.2(2) . . ?
O8 Cd1 O1 125.7(2) 4_656 . ?
O8 Cd1 O2 91.5(2) 4_656 . ?
O8 Cd1 O9 75.2(3) 4_656 . ?
O8 Cd1 N1 118.6(3) 4_656 . ?
O8 Cd1 N5 136.5(3) 4_656 7_657 ?
O8 Cd1 C22 108.5(3) 4_656 . ?
O9 Cd1 O1 156.9(2) . . ?
O9 Cd1 O2 143.2(3) . . ?
O9 Cd1 C22 166.9(3) . . ?
N1 Cd1 O1 75.4(2) . . ?
N1 Cd1 O2 129.7(2) . . ?
N1 Cd1 O9 86.0(3) . . ?
N1 Cd1 C22 102.5(3) . . ?
N5 Cd1 O1 88.1(2) 7_657 . ?
N5 Cd1 O2 87.9(3) 7_657 . ?
N5 Cd1 O9 79.5(3) 7_657 . ?
N5 Cd1 N1 93.9(3) 7_657 . ?
N5 Cd1 C22 89.8(3) 7_657 . ?
O1 Cd2 O5 149.3(2) . . ?
O1 Cd2 N2 74.0(2) . . ?
O3 Cd2 O1 73.1(2) . . ?
O3 Cd2 O5 137.4(2) . . ?
O3 Cd2 O6 85.0(2) . . ?
O3 Cd2 N2 146.2(2) . . ?
O6 Cd2 O1 157.3(2) . . ?
O6 Cd2 O5 53.0(2) . . ?
O6 Cd2 N2 126.3(2) . . ?
O10 Cd2 O1 94.6(3) . . ?
O10 Cd2 O3 90.8(3) . . ?
O10 Cd2 O5 84.0(3) . . ?
O10 Cd2 O6 91.6(3) . . ?
O10 Cd2 N2 99.5(3) . . ?
O10 Cd2 N4 172.9(3) . 7_657 ?
N2 Cd2 O5 76.0(2) . . ?
N4 Cd2 O1 88.0(2) 7_657 . ?
N4 Cd2 O3 83.7(2) 7_657 . ?
N4 Cd2 O5 97.0(3) 7_657 . ?
N4 Cd2 O6 83.5(2) 7_657 . ?
N4 Cd2 N2 87.5(3) 7_657 . ?
O11 Cd3 O11 180.0 . 5_656 ?
O11 Cd3 O12 85.8(3) . 5_656 ?
O11 Cd3 O12 94.2(3) 5_656 5_656 ?
O11 Cd3 O12 94.2(3) . . ?
O11 Cd3 O12 85.8(3) 5_656 . ?
O12 Cd3 O12 180.0 . 5_656 ?
N7 Cd3 O11 94.7(3) . 5_656 ?
N7 Cd3 O11 94.7(3) 5_656 . ?
N7 Cd3 O11 85.3(3) . . ?
N7 Cd3 O11 85.3(3) 5_656 5_656 ?
N7 Cd3 O12 93.7(4) 5_656 . ?
N7 Cd3 O12 93.7(4) . 5_656 ?
N7 Cd3 O12 86.3(4) 5_656 5_656 ?
N7 Cd3 O12 86.3(4) . . ?
N7 Cd3 N7 180.0 5_656 . ?
Cd2 O1 Cd1 106.2(2) . . ?
C22 O1 Cd1 90.6(5) . . ?
C22 O1 Cd2 126.4(5) . . ?
C22 O2 Cd1 91.5(5) . . ?
C23 O3 Cd2 125.7(6) . . ?
C28 O5 Cd2 87.7(5) . . ?
C28 O6 Cd2 96.2(5) . . ?
C29 O8 Cd1 104.8(6) . 4_646 ?
Cd1 O9 H9A 108(9) . . ?
Cd1 O9 H9B 112(8) . . ?
H9A O9 H9B 100(3) . . ?
Cd2 O10 H10A 98.6(17) . . ?
Cd2 O10 H10B 98.8(17) . . ?
H10A O10 H10B 101(3) . . ?
Cd3 O11 H11A 100.3(17) . . ?
Cd3 O11 H11B 99.0(17) . . ?
H11A O11 H11B 100(3) . . ?
Cd3 O12 H12A 119(10) . . ?
Cd3 O12 H12B 109(10) . . ?
H12A O12 H12B 110(10) . . ?
N2 N1 Cd1 118.3(5) . . ?
C9 N1 Cd1 135.7(7) . . ?
C9 N1 N2 105.9(8) . . ?
N1 N2 Cd2 124.5(6) . . ?
C10 N2 Cd2 126.9(6) . . ?
C10 N2 N1 108.1(7) . . ?
C9 N3 C7 126.9(9) . . ?
C10 N3 C7 127.6(9) . . ?
C10 N3 C9 105.4(8) . . ?
N5 N4 Cd2 123.8(5) . 7_657 ?
C12 N4 Cd2 127.9(6) . 7_657 ?
C12 N4 N5 108.1(8) . . ?
N4 N5 Cd1 119.3(6) . 7_657 ?
C11 N5 Cd1 133.6(7) . 7_657 ?
C11 N5 N4 107.1(8) . . ?
C11 N6 C8 125.6(9) . . ?
C12 N6 C8 128.0(9) . . ?
C12 N6 C11 106.4(8) . . ?
N8 N7 Cd3 123.0(9) . . ?
C17 N7 Cd3 126.0(11) . . ?
C17 N7 N8 109.3(13) . . ?
C18 N8 N7 104.7(13) . . ?
C17 N9 C16 128.9(15) . . ?
C18 N9 C16 128.2(15) . . ?
C18 N9 C17 102.9(13) . . ?
C2 C1 C6 116.2(12) . . ?
C2 C1 C7 125.6(11) . . ?
C6 C1 C7 117.3(11) . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 122.1(12) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(12) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 116.5(12) . . ?
C3 C4 C8 123.9(12) . . ?
C5 C4 C8 118.5(11) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(12) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 121.2(12) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
N3 C7 C1 113.5(10) . . ?
N3 C7 H7A 108.9 . . ?
N3 C7 H7B 108.9 . . ?
C1 C7 H7A 108.9 . . ?
C1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N6 C8 C4 113.6(9) . . ?
N6 C8 H8A 108.9 . . ?
N6 C8 H8B 108.9 . . ?
C4 C8 H8A 108.9 . . ?
C4 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 N3 110.3(9) . . ?
N1 C9 H9 124.9 . . ?
N3 C9 H9 124.9 . . ?
N2 C10 N3 110.3(9) . . ?
N2 C10 H10 124.8 . . ?
N3 C10 H10 124.8 . . ?
N5 C11 N6 107.9(9) . . ?
N5 C11 H11 126.0 . . ?
N6 C11 H11 126.0 . . ?
N4 C12 N6 110.5(8) . . ?
N4 C12 H12 124.7 . . ?
N6 C12 H12 124.7 . . ?
C14 C13 C15 117.4(12) . . ?
C14 C13 C16 116.5(12) . . ?
C15 C13 C16 125.7(12) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(13) 7_556 . ?
C15 C14 H14 119.7 7_556 . ?
C13 C15 H15 119.0 . . ?
C14 C15 C13 122.0(13) 7_556 . ?
C14 C15 H15 119.0 7_556 . ?
N9 C16 C13 112.9(11) . . ?
N9 C16 H16A 109.0 . . ?
N9 C16 H16B 109.0 . . ?
C13 C16 H16A 109.0 . . ?
C13 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N7 C17 N9 110.3(17) . . ?
N7 C17 H17 124.8 . . ?
N9 C17 H17 124.8 . . ?
N8 C18 H18 123.6 . . ?
N9 C18 N8 112.8(14) . . ?
N9 C18 H18 123.6 . . ?
C20 C19 C22 125.1(7) . . ?
C21 C19 C20 119.5(8) 7_656 . ?
C21 C19 C22 115.4(8) 7_656 . ?
C19 C20 C23 122.4(8) . . ?
C21 C20 C19 118.4(8) . . ?
C21 C20 C23 119.1(8) . . ?
C19 C21 H21 119.0 7_656 . ?
C20 C21 C19 122.1(8) . 7_656 ?
C20 C21 H21 119.0 . . ?
O1 C22 Cd1 62.1(5) . . ?
O1 C22 O2 122.8(8) . . ?
O1 C22 C19 119.2(8) . . ?
O2 C22 Cd1 61.2(5) . . ?
O2 C22 C19 117.8(8) . . ?
C19 C22 Cd1 168.4(6) . . ?
O3 C23 O4 122.7(8) . . ?
O3 C23 C20 120.3(8) . . ?
O4 C23 C20 117.0(8) . . ?
C25 C24 C26 119.1(8) . . ?
C25 C24 C28 121.1(7) . . ?
C26 C24 C28 119.8(8) . . ?
C24 C25 C27 118.9(8) . . ?
C24 C25 C29 126.7(7) . . ?
C27 C25 C29 114.3(8) . . ?
C24 C26 C24 122.4(11) 2_656 . ?
C24 C26 H26 118.8 2_656 . ?
C24 C26 H26 118.8 . . ?
C25 C27 C25 121.1(11) . 2_656 ?
C25 C27 H27 119.4 . . ?
C25 C27 H27 119.4 2_656 . ?
O5 C28 O6 123.0(8) . . ?
O5 C28 C24 118.3(8) . . ?
O6 C28 C24 118.7(8) . . ?
O7 C29 C25 118.9(9) . . ?
O8 C29 O7 124.3(8) . . ?
O8 C29 C25 116.6(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H9A O11 0.91(2) 2.64(11) 2.901(11) 97(7) 8_556 yes
O9 H9A O12 0.91(2) 2.40(3) 3.305(13) 169(10) 4_656 yes
O10 H10B N8 0.90(2) 2.04(2) 2.918(16) 165(3) . yes
O12 H12A O4 0.89(2) 2.23(12) 2.950(13) 137(15) 5_656 yes
O12 H12B O8 0.91(2) 1.95(8) 2.799(13) 156(17) . yes
C7 H7B O2 0.97 2.57 3.370(13) 139.6 4_656 yes
C7 H7B O3 0.97 2.66 3.371(14) 130.5 4_656 yes
C8 H8A O1 0.97 2.35 3.279(13) 161.1 6_566 yes
C9 H9 O3 0.93 2.34 3.125(12) 142.6 4_656 yes
C10 H10 O5 0.93 2.64 3.088(12) 110.1 . yes
C12 H12 O6 0.93 2.63 3.161(11) 116.8 7_657 yes
C12 H12 O7 0.93 2.13 3.036(12) 165.6 7_657 yes
C16 H16A O5 0.97 2.31 3.051(15) 132.8 2_656 yes
C17 H17 O4 0.93 2.56 3.35(2) 143.6 5_656 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C22 O2 8.1(9) . . . . ?
Cd1 O1 C22 C19 -166.9(7) . . . . ?
Cd1 O2 C22 O1 -8.2(9) . . . . ?
Cd1 O2 C22 C19 166.9(7) . . . . ?
Cd1 O8 C29 O7 0.3(11) 4_646 . . . ?
Cd1 O8 C29 C25 -174.9(6) 4_646 . . . ?
Cd1 N1 N2 Cd2 -5.4(9) . . . . ?
Cd1 N1 N2 C10 -178.3(6) . . . . ?
Cd1 N1 C9 N3 178.4(6) . . . . ?
Cd1 N5 C11 N6 -178.4(6) 7_657 . . . ?
Cd2 O1 C22 Cd1 -110.8(6) . . . . ?
Cd2 O1 C22 O2 -102.7(9) . . . . ?
Cd2 O1 C22 C19 82.3(9) . . . . ?
Cd2 O3 C23 O4 -97.0(11) . . . . ?
Cd2 O3 C23 C20 83.6(10) . . . . ?
Cd2 O5 C28 O6 -2.1(9) . . . . ?
Cd2 O5 C28 C24 179.1(7) . . . . ?
Cd2 O6 C28 O5 2.3(10) . . . . ?
Cd2 O6 C28 C24 -178.9(7) . . . . ?
Cd2 N2 C10 N3 -173.2(6) . . . . ?
Cd2 N4 N5 Cd1 -6.5(9) 7_657 . . 7_657 ?
Cd2 N4 N5 C11 174.6(6) 7_657 . . . ?
Cd2 N4 C12 N6 -174.4(6) 7_657 . . . ?
Cd3 N7 N8 C18 165.8(9) . . . . ?
Cd3 N7 C17 N9 -164.8(8) . . . . ?
N1 N2 C10 N3 -0.5(11) . . . . ?
N2 N1 C9 N3 0.9(10) . . . . ?
N4 N5 C11 N6 0.2(11) . . . . ?
N5 N4 C12 N6 0.5(11) . . . . ?
N7 N8 C18 N9 -0.4(17) . . . . ?
N8 N7 C17 N9 0.4(15) . . . . ?
C1 C2 C3 C4 3(3) . . . . ?
C2 C1 C6 C5 -7(2) . . . . ?
C2 C1 C7 N3 20(2) . . . . ?
C2 C3 C4 C5 -11(3) . . . . ?
C2 C3 C4 C8 -179.1(14) . . . . ?
C3 C4 C5 C6 10(3) . . . . ?
C3 C4 C8 N6 -36(2) . . . . ?
C4 C5 C6 C1 -2(3) . . . . ?
C5 C4 C8 N6 156.3(14) . . . . ?
C6 C1 C2 C3 6(3) . . . . ?
C6 C1 C7 N3 -171.5(13) . . . . ?
C7 N3 C9 N1 -177.6(9) . . . . ?
C7 N3 C10 N2 177.4(9) . . . . ?
C7 C1 C2 C3 174.2(15) . . . . ?
C7 C1 C6 C5 -176.0(14) . . . . ?
C8 N6 C11 N5 -177.6(9) . . . . ?
C8 N6 C12 N4 177.2(8) . . . . ?
C8 C4 C5 C6 179.0(14) . . . . ?
C9 N1 N2 Cd2 172.6(6) . . . . ?
C9 N1 N2 C10 -0.3(10) . . . . ?
C9 N3 C7 C1 -84.2(14) . . . . ?
C9 N3 C10 N2 1.0(11) . . . . ?
C10 N3 C7 C1 100.2(14) . . . . ?
C10 N3 C9 N1 -1.2(11) . . . . ?
C11 N6 C8 C4 -81.8(14) . . . . ?
C11 N6 C12 N4 -0.3(11) . . . . ?
C12 N4 N5 Cd1 178.4(6) . . . 7_657 ?
C12 N4 N5 C11 -0.4(10) . . . . ?
C12 N6 C8 C4 101.1(13) . . . . ?
C12 N6 C11 N5 0.0(11) . . . . ?
C14 C13 C15 C14 1(3) . . . 7_556 ?
C14 C13 C16 N9 -178.5(15) . . . . ?
C15 C13 C14 C15 -1(3) . . . 7_556 ?
C15 C13 C16 N9 9(2) . . . . ?
C16 N9 C17 N7 -177.6(11) . . . . ?
C16 N9 C18 N8 177.7(12) . . . . ?
C16 C13 C14 C15 -173.7(16) . . . 7_556 ?
C16 C13 C15 C14 173.0(16) . . . 7_556 ?
C17 N7 N8 C18 0.0(16) . . . . ?
C17 N9 C16 C13 -97.8(18) . . . . ?
C17 N9 C18 N8 0.6(17) . . . . ?
C18 N9 C16 C13 86.0(18) . . . . ?
C18 N9 C17 N7 -0.6(15) . . . . ?
C19 C20 C21 C19 0.9(16) . . . 7_656 ?
C19 C20 C23 O3 -3.0(15) . . . . ?
C19 C20 C23 O4 177.6(10) . . . . ?
C20 C19 C22 Cd1 -160(3) . . . . ?
C20 C19 C22 O1 -66.4(13) . . . . ?
C20 C19 C22 O2 118.4(10) . . . . ?
C21 C19 C20 C21 -0.9(15) 7_656 . . . ?
C21 C19 C20 C23 176.4(9) 7_656 . . . ?
C21 C19 C22 Cd1 19(4) 7_656 . . . ?
C21 C19 C22 O1 112.8(9) 7_656 . . . ?
C21 C19 C22 O2 -62.5(11) 7_656 . . . ?
C21 C20 C23 O3 174.3(9) . . . . ?
C21 C20 C23 O4 -5.2(14) . . . . ?
C22 C19 C20 C21 178.2(9) . . . . ?
C22 C19 C20 C23 -4.5(15) . . . . ?
C23 C20 C21 C19 -176.4(9) . . . 7_656 ?
C24 C25 C27 C25 -2.9(6) . . . 2_656 ?
C24 C25 C29 O7 60.3(13) . . . . ?
C24 C25 C29 O8 -124.3(10) . . . . ?
C25 C24 C26 C24 -2.9(6) . . . 2_656 ?
C25 C24 C28 O5 -160.8(9) . . . . ?
C25 C24 C28 O6 20.3(12) . . . . ?
C26 C24 C25 C27 5.8(11) . . . . ?
C26 C24 C25 C29 -171.0(8) . . . . ?
C26 C24 C28 O5 20.3(12) . . . . ?
C26 C24 C28 O6 -158.6(7) . . . . ?
C27 C25 C29 O7 -116.6(9) . . . . ?
C27 C25 C29 O8 58.9(10) . . . . ?
C28 C24 C25 C27 -173.2(7) . . . . ?
C28 C24 C25 C29 10.1(14) . . . . ?
C28 C24 C26 C24 176.0(8) . . . 2_656 ?
C29 C25 C27 C25 174.2(8) . . . 2_656 ?

_platon_squeeze_details          
'(replace by semicolon in column 1 when used as .sqf)'
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.002 693 94 ' '
2 0.500 0.500 0.174 694 94 ' '

_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_2cdbtrbbptc_sq
_database_code_depnum_ccdc_archive 'CCDC 1554827'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-01-12
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H9 Cd N3 O4'
_chemical_formula_sum            'C14 H9 Cd N3 O4'
_chemical_formula_weight         395.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.1401(11)
_cell_length_b                   6.7651(4)
_cell_length_c                   22.1684(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.427(3)
_cell_angle_gamma                90
_cell_volume                     2562.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      27.540
_cell_measurement_theta_min      2.898
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.728
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1803 before and 0.0651 after correction.
The Ratio of minimum to maximum transmission is 0.7900.
The λ/2 correction factor is Not present.
;
_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    2.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1552
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37678
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.991
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_min         3.124
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2140
_reflns_number_total             2238
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.929
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2238
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.082
_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)+(0.0226P)²+12.5129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0572
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 Cd1, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0005
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.25461(2) 0.64166(3) 0.72560(2) 0.02043(9) Uani 1 1 d . U . . .
O1 O 0.28888(13) 0.8407(3) 0.81495(9) 0.0254(4) Uani 1 1 d . U . . .
O2 O 0.19828(16) 0.9745(3) 0.86650(11) 0.0403(6) Uani 1 1 d . . . . .
O3 O 0.32522(12) 0.4181(3) 0.79158(8) 0.0232(4) Uani 1 1 d . . . . .
O4 O 0.42423(13) 0.5278(4) 0.85320(10) 0.0376(6) Uani 1 1 d . . . . .
N1 N 0.35256(16) 0.8471(4) 0.69809(11) 0.0258(6) Uani 1 1 d . . . . .
N2 N 0.35676(15) 1.0400(4) 0.71892(11) 0.0247(5) Uani 1 1 d . . . . .
N3 N 0.45392(15) 0.9869(4) 0.66253(11) 0.0253(5) Uani 1 1 d . . . . .
C1 C 0.4107(2) 0.8203(5) 0.66423(14) 0.0287(7) Uani 1 1 d . . . . .
H1 H 0.420933 0.703444 0.644184 0.034 Uiso 1 1 calc R . . . .
C2 C 0.41779(19) 1.1191(5) 0.69679(13) 0.0266(7) Uani 1 1 d . . . . .
H2 H 0.434249 1.248755 0.703619 0.032 Uiso 1 1 calc R . . . .
C3 C 0.52629(18) 1.0169(6) 0.63129(14) 0.0318(7) Uani 1 1 d . . . . .
H3A H 0.564136 0.916374 0.644592 0.038 Uiso 1 1 calc R . . . .
H3B H 0.548484 1.144677 0.642699 0.038 Uiso 1 1 calc R . . . .
C4 C 0.51214(17) 1.0077(5) 0.56301(14) 0.0262(7) Uani 1 1 d . . . . .
C5 C 0.51449(19) 0.8283(5) 0.53301(15) 0.0301(7) Uani 1 1 d . . . . .
H5 H 0.524432 0.712564 0.554903 0.036 Uiso 1 1 calc R . . . .
C6 C 0.50203(18) 0.8206(5) 0.47026(15) 0.0299(7) Uani 1 1 d . . . . .
H6 H 0.503203 0.699535 0.450491 0.036 Uiso 1 1 calc R . . . .
C7 C 0.24390(18) 0.8371(4) 0.85861(13) 0.0222(6) Uani 1 1 d . . . . .
C8 C 0.24802(17) 0.6605(4) 0.89910(12) 0.0200(6) Uani 1 1 d . . . . .
C9 C 0.19694(18) 0.6512(4) 0.94503(13) 0.0241(6) Uani 1 1 d . . . . .
H9 H 0.162053 0.754431 0.949636 0.029 Uiso 1 1 calc R . . . .
C10 C 0.19729(17) 0.4920(5) 0.98362(13) 0.0249(6) Uani 1 1 d . . . . .
H10 H 0.162098 0.488790 1.013508 0.030 Uiso 1 1 calc R . . . .
C11 C 0.24921(16) 0.3354(4) 0.97890(12) 0.0196(6) Uani 1 1 d . . . . .
C12 C 0.29992(17) 0.3458(4) 0.93253(13) 0.0222(6) Uani 1 1 d . . . . .
H12 H 0.335236 0.243256 0.928386 0.027 Uiso 1 1 calc R . . . .
C13 C 0.29950(16) 0.5031(4) 0.89253(12) 0.0192(6) Uani 1 1 d . . . . .
C14 C 0.35454(17) 0.4876(4) 0.84250(12) 0.0211(6) 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
Cd1 O1 2.325(2) 4_546 ?
Cd1 O1 2.429(2) . ?
Cd1 O2 2.520(2) 4_546 ?
Cd1 O3 2.331(2) 4_556 ?
Cd1 O3 2.370(2) . ?
Cd1 N1 2.298(3) . ?
Cd1 N2 2.448(2) 4_546 ?
O1 C7 1.283(4) . ?
O2 C7 1.236(4) . ?
O3 C14 1.289(3) . ?
O4 C14 1.230(4) . ?
N1 N2 1.384(3) . ?
N1 C1 1.306(4) . ?
N2 C2 1.304(4) . ?
N3 C1 1.350(4) . ?
N3 C2 1.354(4) . ?
N3 C3 1.480(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.516(4) . ?
C4 C5 1.386(5) . ?
C4 C6 1.387(5) 5_676 ?
C5 H5 0.9300 . ?
C5 C6 1.392(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.493(4) . ?
C8 C9 1.394(4) . ?
C8 C13 1.398(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(4) . ?
C11 C11 1.486(5) 7_557 ?
C11 C12 1.398(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(4) . ?
C13 C14 1.514(4) . ?

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 O1 148.29(6) 4_546 . ?
O1 Cd1 O2 53.65(7) 4_546 4_546 ?
O1 Cd1 O2 146.79(8) . 4_546 ?
O1 Cd1 O3 79.22(7) 4_546 . ?
O1 Cd1 O3 118.21(7) 4_546 4_556 ?
O1 Cd1 N2 83.97(8) . 4_546 ?
O1 Cd1 N2 73.08(8) 4_546 4_546 ?
O3 Cd1 O1 76.75(7) . . ?
O3 Cd1 O1 77.91(7) 4_556 . ?
O3 Cd1 O2 91.91(8) . 4_546 ?
O3 Cd1 O2 116.63(8) 4_556 4_546 ?
O3 Cd1 O3 151.40(4) 4_556 . ?
O3 Cd1 N2 83.76(8) . 4_546 ?
O3 Cd1 N2 80.61(8) 4_556 4_546 ?
N1 Cd1 O1 75.26(8) . . ?
N1 Cd1 O1 130.24(8) . 4_546 ?
N1 Cd1 O2 76.70(8) . 4_546 ?
N1 Cd1 O3 101.59(8) . . ?
N1 Cd1 O3 84.45(8) . 4_556 ?
N1 Cd1 N2 156.55(8) . 4_546 ?
N2 Cd1 O2 126.29(8) 4_546 4_546 ?
Cd1 O1 Cd1 96.90(7) 4_556 . ?
C7 O1 Cd1 118.88(18) . . ?
C7 O1 Cd1 96.60(17) . 4_556 ?
C7 O2 Cd1 88.69(18) . 4_556 ?
Cd1 O3 Cd1 98.38(7) 4_546 . ?
C14 O3 Cd1 128.33(18) . 4_546 ?
C14 O3 Cd1 116.98(18) . . ?
N2 N1 Cd1 120.12(18) . . ?
C1 N1 Cd1 132.4(2) . . ?
C1 N1 N2 107.5(2) . . ?
N1 N2 Cd1 114.21(18) . 4_556 ?
C2 N2 Cd1 138.8(2) . 4_556 ?
C2 N2 N1 106.5(2) . . ?
C1 N3 C2 105.1(2) . . ?
C1 N3 C3 127.5(3) . . ?
C2 N3 C3 127.4(3) . . ?
N1 C1 N3 110.2(3) . . ?
N1 C1 H1 124.9 . . ?
N3 C1 H1 124.9 . . ?
N2 C2 N3 110.8(3) . . ?
N2 C2 H2 124.6 . . ?
N3 C2 H2 124.6 . . ?
N3 C3 H3A 109.0 . . ?
N3 C3 H3B 109.0 . . ?
N3 C3 C4 112.7(2) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 C6 119.2(3) . 5_676 ?
C6 C4 C3 120.3(3) 5_676 . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C6 C5 120.5(3) 5_676 . ?
C4 C6 H6 119.8 5_676 . ?
C5 C6 H6 119.8 . . ?
O1 C7 C8 117.7(3) . . ?
O2 C7 O1 121.1(3) . . ?
O2 C7 C8 121.2(3) . . ?
C9 C8 C7 118.2(3) . . ?
C9 C8 C13 118.6(3) . . ?
C13 C8 C7 123.2(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C11 121.7(3) . 7_557 ?
C10 C11 C12 117.0(3) . . ?
C12 C11 C11 121.3(3) . 7_557 ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.4(3) . . ?
C13 C12 H12 118.8 . . ?
C8 C13 C14 124.3(2) . . ?
C12 C13 C8 119.4(3) . . ?
C12 C13 C14 116.3(2) . . ?
O3 C14 C13 116.4(2) . . ?
O4 C14 O3 123.8(3) . . ?
O4 C14 C13 119.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C7 O2 -102.9(3) . . . . ?
Cd1 O1 C7 O2 -1.2(3) 4_556 . . . ?
Cd1 O1 C7 C8 178.1(2) 4_556 . . . ?
Cd1 O1 C7 C8 76.5(3) . . . . ?
Cd1 O2 C7 O1 1.1(3) 4_556 . . . ?
Cd1 O2 C7 C8 -178.2(3) 4_556 . . . ?
Cd1 O3 C14 O4 -103.0(3) . . . . ?
Cd1 O3 C14 O4 129.3(3) 4_546 . . . ?
Cd1 O3 C14 C13 82.0(3) . . . . ?
Cd1 O3 C14 C13 -45.7(3) 4_546 . . . ?
Cd1 N1 N2 Cd1 -6.9(3) . . . 4_556 ?
Cd1 N1 N2 C2 179.3(2) . . . . ?
Cd1 N1 C1 N3 -178.9(2) . . . . ?
Cd1 N2 C2 N3 -171.5(2) 4_556 . . . ?
O1 C7 C8 C9 -177.2(3) . . . . ?
O1 C7 C8 C13 1.7(4) . . . . ?
O2 C7 C8 C9 2.2(4) . . . . ?
O2 C7 C8 C13 -179.0(3) . . . . ?
N1 N2 C2 N3 -0.1(3) . . . . ?
N2 N1 C1 N3 0.9(4) . . . . ?
N3 C3 C4 C5 -87.5(4) . . . . ?
N3 C3 C4 C6 93.6(4) . . . 5_676 ?
C1 N1 N2 Cd1 173.3(2) . . . 4_556 ?
C1 N1 N2 C2 -0.5(3) . . . . ?
C1 N3 C2 N2 0.7(4) . . . . ?
C1 N3 C3 C4 66.9(4) . . . . ?
C2 N3 C1 N1 -1.0(4) . . . . ?
C2 N3 C3 C4 -114.9(3) . . . . ?
C3 N3 C1 N1 177.6(3) . . . . ?
C3 N3 C2 N2 -177.9(3) . . . . ?
C3 C4 C5 C6 -179.5(3) . . . . ?
C4 C5 C6 C4 0.6(5) . . . 5_676 ?
C6 C4 C5 C6 -0.6(5) 5_676 . . . ?
C7 C8 C9 C10 179.5(3) . . . . ?
C7 C8 C13 C12 179.4(3) . . . . ?
C7 C8 C13 C14 -2.7(4) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C8 C13 C14 O3 -83.2(4) . . . . ?
C8 C13 C14 O4 101.6(4) . . . . ?
C9 C8 C13 C12 -1.7(4) . . . . ?
C9 C8 C13 C14 176.1(3) . . . . ?
C9 C10 C11 C11 179.0(3) . . . 7_557 ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C11 C12 C13 179.8(3) 7_557 . . . ?
C11 C12 C13 C8 1.5(4) . . . . ?
C11 C12 C13 C14 -176.5(3) . . . . ?
C12 C13 C14 O3 94.7(3) . . . . ?
C12 C13 C14 O4 -80.5(4) . . . . ?
C13 C8 C9 C10 0.6(5) . . . . ?

_shelx_SHELXL_version_number     2016/6
_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_5cdbtrbmeoip
_database_code_depnum_ccdc_archive 'CCDC 1554830'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-03-03
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H18 Cd N6 O5, H2 O'
_chemical_formula_sum            'C21 H20 Cd N6 O6'
_chemical_formula_weight         564.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   7.641(3)
_cell_length_b                   19.081(7)
_cell_length_c                   15.210(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.496(7)
_cell_angle_gamma                90
_cell_volume                     2217.0(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6264
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.5049
_cell_measurement_theta_min      3.0154
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.531
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_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    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11719
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.015
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
scan:
	Number of images: 226
	           Slice: -60.5000 - 52.5000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 35.0288
	          2theta: -20.7528
scan:
	Number of images: 270
	           Slice: -76.2500 - 58.7500
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 35.0288
	          2theta: -20.7528
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             5179
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0238
_diffrn_orient_matrix_UB_12      0.0219
_diffrn_orient_matrix_UB_13      -0.1269
_diffrn_orient_matrix_UB_21      -0.0506
_diffrn_orient_matrix_UB_22      -0.0083
_diffrn_orient_matrix_UB_23      -0.0109
_diffrn_orient_matrix_UB_31      -0.0121
_diffrn_orient_matrix_UB_32      0.0643
_diffrn_orient_matrix_UB_33      0.0071
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2635
_reflns_number_total             3871
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         1.668
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         3871
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      1.061
_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)+(0.0985P)²+22.8943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.2416
_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, All O(H,H) groups
2. Restrained distances
 H6A-O6
 0.9 with sigma of 0.02
 H6B-O6
 0.9 with sigma of 0.02
 H6A-O1
 2 with sigma of 0.02
 N5-H6B_$4
 2.5 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15),
 C16(H16), C19(H19)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.42041(10) 0.31580(4) 0.66876(5) 0.0355(3) Uani 1 1 d . . . . .
O1 O 0.5669(11) 0.3059(5) 0.5417(5) 0.049(2) Uani 1 1 d D . . . .
O2 O 0.6797(12) 0.3805(5) 0.6374(6) 0.058(2) Uani 1 1 d . . . . .
O3 O 0.9632(13) 0.2187(5) 0.3078(6) 0.054(2) Uani 1 1 d . . . . .
O4 O 1.0325(12) 0.3100(5) 0.2233(5) 0.052(2) Uani 1 1 d . . . . .
O5 O 1.2682(10) 0.3784(5) 0.3453(5) 0.047(2) Uani 1 1 d . . . . .
N1 N 0.2509(12) 0.4090(5) 0.7086(7) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.2818(14) 0.4772(6) 0.6862(7) 0.051(3) Uani 1 1 d . . . . .
N3 N 0.0430(12) 0.4705(5) 0.7630(6) 0.041(2) Uani 1 1 d . . . . .
N4 N 0.1774(12) 0.2515(5) 0.6297(7) 0.044(2) Uani 1 1 d . . . . .
N5 N 0.0466(14) 0.2427(6) 0.6880(7) 0.051(3) Uani 1 1 d D . . . .
N6 N -0.0263(12) 0.1894(5) 0.5658(7) 0.040(2) Uani 1 1 d . . . . .
C1 C 0.1097(15) 0.4067(6) 0.7547(7) 0.038(3) Uani 1 1 d . . . . .
H1 H 0.062336 0.366163 0.778338 0.046 Uiso 1 1 calc R . . . .
C2 C 0.1536(17) 0.5123(7) 0.7218(9) 0.053(3) Uani 1 1 d . . . . .
H2 H 0.141610 0.560777 0.718588 0.064 Uiso 1 1 calc R . . . .
C3 C -0.1090(16) 0.4900(8) 0.8167(8) 0.053(3) Uani 1 1 d . . . . .
H3A H -0.199626 0.454699 0.810074 0.064 Uiso 1 1 calc R . . . .
H3B H -0.156842 0.534363 0.796106 0.064 Uiso 1 1 calc R . . . .
C4 C -0.0546(15) 0.4964(7) 0.9123(8) 0.042(3) Uani 1 1 d . . . . .
C5 C -0.0749(16) 0.4401(7) 0.9673(9) 0.052(3) Uani 1 1 d . . . . .
H5 H -0.125538 0.399059 0.945478 0.062 Uiso 1 1 calc R . . . .
C6 C 0.0214(16) 0.5565(7) 0.9457(8) 0.046(3) Uani 1 1 d . . . . .
H6 H 0.036565 0.595074 0.909240 0.055 Uiso 1 1 calc R . . . .
C7 C 0.1315(15) 0.2176(6) 0.5584(8) 0.040(3) Uani 1 1 d . . . . .
H7 H 0.199971 0.213807 0.508940 0.048 Uiso 1 1 calc R . . . .
C8 C -0.0726(16) 0.2048(7) 0.6495(9) 0.049(3) Uani 1 1 d . . . . .
H8 H -0.175394 0.190148 0.675179 0.058 Uiso 1 1 calc R . . . .
C9 C -0.1194(16) 0.1482(8) 0.4999(7) 0.053(4) Uani 1 1 d . . . . .
H9A H -0.101203 0.168384 0.442281 0.064 Uiso 1 1 calc R . . . .
H9B H -0.243790 0.149676 0.510871 0.064 Uiso 1 1 calc R . . . .
C10 C -0.0557(13) 0.0698(6) 0.5004(7) 0.033(2) Uani 1 1 d . . . . .
C11 C -0.0523(14) 0.0333(6) 0.4239(7) 0.037(3) Uani 1 1 d . . . . .
H11 H -0.087777 0.055663 0.372127 0.044 Uiso 1 1 calc R . . . .
C12 C 0.0019(15) -0.0358(6) 0.4200(7) 0.041(3) Uani 1 1 d . . . . .
H12 H 0.003244 -0.059462 0.366594 0.049 Uiso 1 1 calc R . . . .
C13 C 0.6874(16) 0.3497(6) 0.5666(8) 0.041(3) Uani 1 1 d . . . . .
C14 C 0.8398(14) 0.3594(6) 0.5066(7) 0.034(3) Uani 1 1 d . . . . .
C15 C 0.9727(15) 0.4064(6) 0.5305(7) 0.039(3) Uani 1 1 d . . . . .
H15 H 0.963858 0.432891 0.581519 0.047 Uiso 1 1 calc R . . . .
C16 C 1.1183(15) 0.4140(6) 0.4782(8) 0.041(3) Uani 1 1 d . . . . .
H16 H 1.207188 0.445102 0.494139 0.049 Uiso 1 1 calc R . . . .
C17 C 1.1293(14) 0.3745(6) 0.4021(7) 0.038(3) Uani 1 1 d . . . . .
C18 C 0.9978(14) 0.3267(5) 0.3776(7) 0.030(2) Uani 1 1 d . . . . .
C19 C 0.8572(14) 0.3199(5) 0.4315(8) 0.035(2) Uani 1 1 d . . . . .
H19 H 0.770662 0.287368 0.416843 0.042 Uiso 1 1 calc R . . . .
C20 C 1.0004(14) 0.2813(7) 0.2961(7) 0.039(3) Uani 1 1 d . . . . .
C21 C 1.4074(17) 0.4247(9) 0.3683(9) 0.062(4) Uani 1 1 d . . . . .
H21A H 1.487758 0.427083 0.320969 0.093 Uiso 1 1 calc GR . . . .
H21B H 1.467397 0.407888 0.420392 0.093 Uiso 1 1 calc GR . . . .
H21C H 1.361061 0.470609 0.379246 0.093 Uiso 1 1 calc GR . . . .
O6 O 0.4351(16) 0.2249(6) 0.3956(7) 0.073(3) Uani 1 1 d D . . . .
H6A H 0.498(15) 0.242(6) 0.442(8) 0.110 Uiso 1 1 d DR . . . .
H6B H 0.441(19) 0.244(7) 0.341(4) 0.110 Uiso 1 1 d DR . . . .


_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 2.267(8) . ?
Cd1 O2 2.393(9) . ?
Cd1 O3 2.231(8) 4_566 ?
Cd1 N1 2.290(10) . ?
Cd1 N4 2.291(10) . ?
Cd1 C13 2.676(12) . ?
Cd1 C20 2.737(12) 4_566 ?
O1 C13 1.293(15) . ?
O2 C13 1.229(14) . ?
O3 C20 1.241(15) . ?
O4 C20 1.266(14) . ?
O5 C17 1.387(13) . ?
O5 C21 1.420(15) . ?
N1 N2 1.369(14) . ?
N1 C1 1.303(14) . ?
N2 C2 1.315(16) . ?
N3 C1 1.327(15) . ?
N3 C2 1.331(16) . ?
N3 C3 1.485(15) . ?
N4 N5 1.364(13) . ?
N4 C7 1.303(15) . ?
N5 C8 1.291(16) . ?
N6 C7 1.329(15) . ?
N6 C8 1.362(16) . ?
N6 C9 1.446(16) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.506(17) . ?
C4 C5 1.373(18) . ?
C4 C6 1.378(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(18) 3_567 ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.574(18) . ?
C10 C11 1.356(15) . ?
C10 C12 1.425(15) 3_556 ?
C11 H11 0.9300 . ?
C11 C12 1.384(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.510(15) . ?
C14 C15 1.395(16) . ?
C14 C19 1.378(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(16) . ?
C17 C18 1.400(15) . ?
C18 C19 1.375(15) . ?
C18 C20 1.513(15) . ?
C19 H19 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O6 H6A 0.90(2) . ?
O6 H6B 0.90(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 Cd1 O2 56.2(3) . . ?
O1 Cd1 N1 125.8(3) . . ?
O1 Cd1 N4 98.6(3) . . ?
O1 Cd1 C13 28.8(3) . . ?
O1 Cd1 C20 116.2(3) . 4_566 ?
O2 Cd1 C13 27.3(3) . . ?
O2 Cd1 C20 108.6(3) . 4_566 ?
O3 Cd1 O1 136.1(3) 4_566 . ?
O3 Cd1 O2 103.9(3) 4_566 . ?
O3 Cd1 N1 92.8(4) 4_566 . ?
O3 Cd1 N4 100.7(4) 4_566 . ?
O3 Cd1 C13 121.8(4) 4_566 . ?
O3 Cd1 C20 26.5(3) 4_566 4_566 ?
N1 Cd1 O2 97.4(3) . . ?
N1 Cd1 N4 91.4(4) . . ?
N1 Cd1 C13 114.3(3) . . ?
N1 Cd1 C20 117.1(3) . 4_566 ?
N4 Cd1 O2 153.4(3) . . ?
N4 Cd1 C13 127.1(4) . . ?
N4 Cd1 C20 89.2(4) . 4_566 ?
C13 Cd1 C20 114.5(3) . 4_566 ?
C13 O1 Cd1 93.4(6) . . ?
C13 O2 Cd1 89.3(8) . . ?
C20 O3 Cd1 100.2(8) . 4_665 ?
C17 O5 C21 117.4(10) . . ?
N2 N1 Cd1 124.8(7) . . ?
C1 N1 Cd1 126.8(8) . . ?
C1 N1 N2 108.4(10) . . ?
C2 N2 N1 104.3(10) . . ?
C1 N3 C2 104.8(10) . . ?
C1 N3 C3 126.2(11) . . ?
C2 N3 C3 128.6(12) . . ?
N5 N4 Cd1 120.0(8) . . ?
C7 N4 Cd1 132.9(8) . . ?
C7 N4 N5 107.1(9) . . ?
C8 N5 N4 107.1(10) . . ?
C7 N6 C8 104.5(10) . . ?
C7 N6 C9 126.4(11) . . ?
C8 N6 C9 129.1(10) . . ?
N1 C1 N3 110.2(10) . . ?
N1 C1 H1 124.9 . . ?
N3 C1 H1 124.9 . . ?
N2 C2 N3 112.2(12) . . ?
N2 C2 H2 123.9 . . ?
N3 C2 H2 123.9 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 C4 110.6(10) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C5 C4 C3 119.5(12) . . ?
C5 C4 C6 118.7(12) . . ?
C6 C4 C3 121.7(12) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(12) . 3_567 ?
C6 C5 H5 119.5 3_567 . ?
C4 C6 H6 119.8 . . ?
C5 C6 C4 120.4(12) 3_567 . ?
C5 C6 H6 119.8 3_567 . ?
N4 C7 N6 110.8(10) . . ?
N4 C7 H7 124.6 . . ?
N6 C7 H7 124.6 . . ?
N5 C8 N6 110.4(11) . . ?
N5 C8 H8 124.8 . . ?
N6 C8 H8 124.8 . . ?
N6 C9 H9A 109.3 . . ?
N6 C9 H9B 109.3 . . ?
N6 C9 C10 111.5(9) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C11 C10 C9 119.7(10) . . ?
C11 C10 C12 118.9(11) . 3_556 ?
C12 C10 C9 121.3(10) 3_556 . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.6(11) . . ?
C12 C11 H11 118.7 . . ?
C10 C12 H12 120.7 3_556 . ?
C11 C12 C10 118.5(11) . 3_556 ?
C11 C12 H12 120.7 . . ?
O1 C13 Cd1 57.7(5) . . ?
O1 C13 C14 117.2(10) . . ?
O2 C13 Cd1 63.4(6) . . ?
O2 C13 O1 121.0(11) . . ?
O2 C13 C14 121.7(12) . . ?
C14 C13 Cd1 173.0(8) . . ?
C15 C14 C13 119.3(10) . . ?
C19 C14 C13 121.7(11) . . ?
C19 C14 C15 118.8(10) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(11) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(11) . . ?
C17 C16 H16 120.4 . . ?
O5 C17 C18 115.1(10) . . ?
C16 C17 O5 123.7(10) . . ?
C16 C17 C18 121.2(10) . . ?
C17 C18 C20 124.5(9) . . ?
C19 C18 C17 118.0(10) . . ?
C19 C18 C20 117.5(10) . . ?
C14 C19 H19 118.8 . . ?
C18 C19 C14 122.5(10) . . ?
C18 C19 H19 118.8 . . ?
O3 C20 Cd1 53.3(6) . 4_665 ?
O3 C20 O4 126.3(11) . . ?
O3 C20 C18 115.2(10) . . ?
O4 C20 Cd1 73.6(7) . 4_665 ?
O4 C20 C18 118.4(11) . . ?
C18 C20 Cd1 163.7(7) . 4_665 ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H6A O6 H6B 121(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7 O6 0.93 2.53 3.440(16) 165.6 .
C8 H8 O4 0.93 2.37 3.260(15) 160.8 4_466
C9 H9A O3 0.97 2.32 3.292(16) 175.8 1_455
C21 H21A N2 0.96 2.54 3.151(17) 121.5 3_766
O6 H6A O1 0.90(2) 2.00(2) 2.868(14) 160(8) .
O6 H6B N5 0.90(2) 2.50(2) 3.349(15) 156(7) 4_665

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C13 O2 -3.5(13) . . . . ?
Cd1 O1 C13 C14 174.5(8) . . . . ?
Cd1 O2 C13 O1 3.3(12) . . . . ?
Cd1 O2 C13 C14 -174.6(10) . . . . ?
Cd1 O3 C20 O4 -10.6(14) 4_665 . . . ?
Cd1 O3 C20 C18 166.4(8) 4_665 . . . ?
Cd1 N1 N2 C2 179.6(9) . . . . ?
Cd1 N1 C1 N3 -178.3(7) . . . . ?
Cd1 N4 N5 C8 -180.0(9) . . . . ?
Cd1 N4 C7 N6 -178.3(8) . . . . ?
O1 C13 C14 C15 179.6(10) . . . . ?
O1 C13 C14 C19 -4.5(16) . . . . ?
O2 C13 C14 C15 -2.4(17) . . . . ?
O2 C13 C14 C19 173.5(11) . . . . ?
O5 C17 C18 C19 179.4(9) . . . . ?
O5 C17 C18 C20 0.2(16) . . . . ?
N1 N2 C2 N3 -1.5(15) . . . . ?
N2 N1 C1 N3 0.9(14) . . . . ?
N3 C3 C4 C5 -94.8(14) . . . . ?
N3 C3 C4 C6 82.8(14) . . . . ?
N4 N5 C8 N6 -1.4(15) . . . . ?
N5 N4 C7 N6 2.5(14) . . . . ?
N6 C9 C10 C11 -146.2(10) . . . . ?
N6 C9 C10 C12 34.1(15) . . . 3_556 ?
C1 N1 N2 C2 0.3(14) . . . . ?
C1 N3 C2 N2 2.1(15) . . . . ?
C1 N3 C3 C4 79.4(15) . . . . ?
C2 N3 C1 N1 -1.8(13) . . . . ?
C2 N3 C3 C4 -91.9(16) . . . . ?
C3 N3 C1 N1 -174.8(10) . . . . ?
C3 N3 C2 N2 174.8(11) . . . . ?
C3 C4 C5 C6 177.9(11) . . . 3_567 ?
C3 C4 C6 C5 -177.9(11) . . . 3_567 ?
C5 C4 C6 C5 -0.3(19) . . . 3_567 ?
C6 C4 C5 C6 0.3(19) . . . 3_567 ?
C7 N4 N5 C8 -0.6(14) . . . . ?
C7 N6 C8 N5 2.8(15) . . . . ?
C7 N6 C9 C10 81.4(15) . . . . ?
C8 N6 C7 N4 -3.2(14) . . . . ?
C8 N6 C9 C10 -94.6(14) . . . . ?
C9 N6 C7 N4 180.0(11) . . . . ?
C9 N6 C8 N5 179.5(12) . . . . ?
C9 C10 C11 C12 -179.9(11) . . . . ?
C10 C11 C12 C10 0.2(19) . . . 3_556 ?
C12 C10 C11 C12 -0.2(19) 3_556 . . . ?
C13 C14 C15 C16 177.1(10) . . . . ?
C13 C14 C19 C18 -178.1(10) . . . . ?
C14 C15 C16 C17 0.3(18) . . . . ?
C15 C14 C19 C18 -2.3(17) . . . . ?
C15 C16 C17 O5 179.6(10) . . . . ?
C15 C16 C17 C18 -0.8(18) . . . . ?
C16 C17 C18 C19 -0.3(16) . . . . ?
C16 C17 C18 C20 -179.5(11) . . . . ?
C17 C18 C19 C14 1.8(16) . . . . ?
C17 C18 C20 Cd1 176(2) . . . 4_665 ?
C17 C18 C20 O3 133.4(11) . . . . ?
C17 C18 C20 O4 -49.3(16) . . . . ?
C19 C14 C15 C16 1.2(16) . . . . ?
C19 C18 C20 Cd1 -4(4) . . . 4_665 ?
C19 C18 C20 O3 -45.8(15) . . . . ?
C19 C18 C20 O4 131.5(11) . . . . ?
C20 C18 C19 C14 -178.9(10) . . . . ?
C21 O5 C17 C16 1.2(17) . . . . ?
C21 O5 C17 C18 -178.4(11) . . . . ?

_shelx_SHELXL_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'
