# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1564162'
_audit_update_record             
;
2017-07-23 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_4                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.912 Note  
RESPONSE: This is due to the copper radiation and area detector used. 
However, the structural characterization of this compound is conclusive 
as to the general shape of the complex and the results are better than 
having to rely only upon various sorts of indirect evidence 
(NMR, mass spectra). In addition C-C bond distances have high precision.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H28 Cd N12 O, C H4 O'
_chemical_formula_sum            'C30 H32 Cd N12 O2'
_chemical_formula_weight         705.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8020(1)
_cell_length_b                   10.3207(1)
_cell_length_c                   15.5967(2)
_cell_angle_alpha                94.002(3)
_cell_angle_beta                 94.287(4)
_cell_angle_gamma                91.342(4)
_cell_volume                     1568.92(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3023
_cell_measurement_theta_min      2
_cell_measurement_theta_max      55

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    5.979
_shelx_estimated_absorpt_T_min   0.305
_shelx_estimated_absorpt_T_max   0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SCALE3 ABSPACK'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Agilent Supernova, Atlas CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29281
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         19.741
_diffrn_reflns_theta_max         72.271
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measured_fraction_theta_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.912
_reflns_number_total             5582
_reflns_number_gt                5576
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO (Agilen, 2014)'
_computing_cell_refinement       'CrysAlis PRO (Agilen, 2014)'
_computing_data_reduction        'CrysAlis PRO (Agilen, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+1.8386P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5582
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.15748(2) 0.53782(2) 0.27552(2) 0.00862(7) Uani 1 1 d . . . . .
O1 O 0.00595(18) 0.71349(16) 0.33475(11) 0.0203(3) Uani 1 1 d . . . . .
H1 H -0.034(4) 0.694(3) 0.381(3) 0.030 Uiso 1 1 d . U . . .
N1 N 0.2489(2) 0.70406(19) 0.20866(13) 0.0193(4) Uani 1 1 d . . . . .
N2 N 0.20081(19) 0.78363(18) 0.16515(12) 0.0162(4) Uani 1 1 d . . . . .
N3 N 0.1593(2) 0.8628(2) 0.12145(14) 0.0245(4) Uani 1 1 d . . . . .
N4 N 0.0287(2) 0.43660(19) 0.37242(12) 0.0180(4) Uani 1 1 d . . . . .
N5 N -0.05987(19) 0.36489(19) 0.33632(12) 0.0167(4) Uani 1 1 d . . . . .
N6 N -0.1439(2) 0.2969(2) 0.30166(15) 0.0264(5) Uani 1 1 d . . . . .
N11 N -0.02200(18) 0.51670(17) 0.16368(11) 0.0112(3) Uani 1 1 d . . . . .
N18 N 0.13914(18) 0.31933(17) 0.19796(11) 0.0101(3) Uani 1 1 d . . . . .
N19 N 0.21027(18) 0.21918(16) 0.23479(11) 0.0103(3) Uani 1 1 d . . . . .
N22 N 0.43334(18) 0.42005(17) 0.17621(11) 0.0100(3) Uani 1 1 d . . . . .
N23 N 0.39994(18) 0.46682(16) 0.25756(11) 0.0099(3) Uani 1 1 d . . . . .
N30 N 0.31410(18) 0.59517(17) 0.39633(11) 0.0112(3) Uani 1 1 d . . . . .
C1 C 0.0282(3) 0.8505(3) 0.34097(18) 0.0287(6) Uani 1 1 d . . . . .
H1A H 0.1036 0.8744 0.3845 0.043 Uiso 1 1 calc R U . . .
H1B H -0.0552 0.8929 0.3577 0.043 Uiso 1 1 calc R U . . .
H1C H 0.0515 0.8787 0.2850 0.043 Uiso 1 1 calc R U . . .
C12 C -0.0857(2) 0.6210(2) 0.13700(14) 0.0136(4) Uani 1 1 d . . . . .
H12 H -0.0705 0.7012 0.1705 0.016 Uiso 1 1 calc R U . . .
C13 C -0.1728(2) 0.6179(2) 0.06270(14) 0.0148(4) Uani 1 1 d . . . . .
H13 H -0.2155 0.6946 0.0453 0.018 Uiso 1 1 calc R U . . .
C14 C -0.1966(2) 0.5004(2) 0.01409(14) 0.0147(4) Uani 1 1 d . . . . .
H14 H -0.2553 0.4955 -0.0374 0.018 Uiso 1 1 calc R U . . .
C15 C -0.1332(2) 0.3904(2) 0.04200(14) 0.0130(4) Uani 1 1 d . . . . .
H15 H -0.1497 0.3084 0.0108 0.016 Uiso 1 1 calc R U . . .
C16 C -0.0450(2) 0.4022(2) 0.11648(13) 0.0109(4) Uani 1 1 d . . . . .
C17 C 0.0331(2) 0.2899(2) 0.14711(13) 0.0115(4) Uani 1 1 d . . . . .
C20 C 0.3366(2) 0.21423(19) 0.21822(12) 0.0084(4) Uani 1 1 d . . . . .
C21 C 0.39819(19) 0.30017(19) 0.15622(12) 0.0082(4) Uani 1 1 d . . . . .
C24 C 0.4919(2) 0.53901(19) 0.30205(13) 0.0098(4) Uani 1 1 d . . . . .
C25 C 0.4500(2) 0.59597(19) 0.38627(13) 0.0103(4) Uani 1 1 d . . . . .
C26 C 0.5459(2) 0.6440(2) 0.45149(14) 0.0130(4) Uani 1 1 d . . . . .
H26 H 0.6407 0.6442 0.4427 0.016 Uiso 1 1 calc R U . . .
C27 C 0.5011(2) 0.6918(2) 0.52972(14) 0.0164(4) Uani 1 1 d . . . . .
H27 H 0.5648 0.7258 0.5751 0.022(7) Uiso 1 1 calc R . . . .
C28 C 0.3623(3) 0.6891(2) 0.54043(14) 0.0177(4) Uani 1 1 d . . . . .
H28 H 0.3292 0.7202 0.5935 0.021 Uiso 1 1 calc R U . . .
C29 C 0.2724(2) 0.6402(2) 0.47236(14) 0.0150(4) Uani 1 1 d . . . . .
H29 H 0.1771 0.6387 0.4800 0.018 Uiso 1 1 calc R U . . .
C31 C 0.4251(2) 0.11864(19) 0.25994(12) 0.0095(4) Uani 1 1 d . . . . .
C32 C 0.3666(2) 0.0175(2) 0.30155(14) 0.0157(4) Uani 1 1 d . . . . .
H32 H 0.2699 0.0072 0.3004 0.019 Uiso 1 1 calc R U . . .
C33 C 0.4499(3) -0.0675(2) 0.34434(15) 0.0204(5) Uani 1 1 d . . . . .
H33 H 0.4103 -0.1354 0.3733 0.024 Uiso 1 1 calc R U . . .
C34 C 0.5914(3) -0.0539(2) 0.34514(15) 0.0202(5) Uani 1 1 d . . . . .
H34 H 0.648(4) -0.111(3) 0.376(2) 0.024 Uiso 1 1 d . U . . .
C35 C 0.6499(2) 0.0445(2) 0.30271(15) 0.0170(4) Uani 1 1 d . . . . .
H35 H 0.746(4) 0.055(3) 0.304(2) 0.020 Uiso 1 1 d . U . . .
C36 C 0.5672(2) 0.1306(2) 0.25991(13) 0.0122(4) Uani 1 1 d . . . . .
H36 H 0.608(3) 0.197(3) 0.2341(19) 0.015 Uiso 1 1 d . U . . .
C37 C 0.4195(2) 0.2433(2) 0.06903(12) 0.0092(4) Uani 1 1 d . . . . .
C38 C 0.3565(2) 0.1241(2) 0.03819(13) 0.0123(4) Uani 1 1 d . . . . .
H38 H 0.3043 0.0760 0.0746 0.015 Uiso 1 1 calc R U . . .
C39 C 0.3711(2) 0.0766(2) -0.04636(14) 0.0159(4) Uani 1 1 d . . . . .
H39 H 0.325(3) -0.006(3) -0.067(2) 0.019 Uiso 1 1 d . U . . .
C40 C 0.4483(2) 0.1463(2) -0.09941(14) 0.0173(4) Uani 1 1 d . . . . .
H40 H 0.455(4) 0.118(3) -0.157(2) 0.029(8) Uiso 1 1 d . . . . .
C41 C 0.5123(2) 0.2639(2) -0.06881(14) 0.0156(4) Uani 1 1 d . . . . .
H41 H 0.5653 0.3111 -0.1053 0.019 Uiso 1 1 calc R U . . .
C42 C 0.4983(2) 0.3120(2) 0.01538(13) 0.0122(4) Uani 1 1 d . . . . .
H42 H 0.5426 0.3919 0.0366 0.015 Uiso 1 1 calc R U . . .
C43 C -0.0140(2) 0.1544(2) 0.11537(16) 0.0199(5) Uani 1 1 d . . . . .
H43A H 0.0394 0.0917 0.1471 0.030 Uiso 1 1 calc R U . . .
H43B H -0.0012 0.1408 0.0537 0.030 Uiso 1 1 calc R U . . .
H43C H -0.1112 0.1424 0.1246 0.030 Uiso 1 1 calc R U . . .
C44 C 0.6332(2) 0.5647(2) 0.27568(15) 0.0183(4) Uani 1 1 d . . . . .
H44A H 0.6968 0.5057 0.3034 0.027 Uiso 1 1 calc R U . . .
H44B H 0.6618 0.6548 0.2935 0.027 Uiso 1 1 calc R U . . .
H44C H 0.6336 0.5505 0.2129 0.027 Uiso 1 1 calc R U . . .
O2 O 0.11864(19) 0.29671(18) 0.51131(11) 0.0229(4) Uani 1 1 d . . . . .
H2 H 0.094(4) 0.356(4) 0.476(3) 0.034 Uiso 1 1 d . U . . .
C2 C 0.1199(4) 0.1759(3) 0.46117(18) 0.0327(6) Uani 1 1 d . . . . .
H2A H 0.1493 0.1909 0.4039 0.049 Uiso 1 1 calc R U . . .
H2B H 0.0277 0.1359 0.4553 0.049 Uiso 1 1 calc R U . . .
H2C H 0.1836 0.1179 0.4898 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.2698(18) . ?
Cd1 N4 2.3266(18) . ?
Cd1 N30 2.3720(18) . ?
Cd1 N11 2.3781(18) . ?
Cd1 N18 2.4796(17) . ?
Cd1 N23 2.5329(17) . ?
Cd1 O1 2.5386(17) . ?
O1 C1 1.421(3) . ?
O1 H1 0.88(4) . ?
N1 N2 1.186(3) . ?
N2 N3 1.162(3) . ?
N4 N5 1.207(3) . ?
N5 N6 1.147(3) . ?
N11 C12 1.333(3) . ?
N11 C16 1.353(3) . ?
N18 C17 1.276(3) . ?
N18 N19 1.393(2) . ?
N19 C20 1.285(3) . ?
N22 C21 1.287(3) . ?
N22 N23 1.391(2) . ?
N23 C24 1.286(3) . ?
N30 C29 1.339(3) . ?
N30 C25 1.352(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.491(3) . ?
C17 C43 1.501(3) . ?
C20 C31 1.481(3) . ?
C20 C21 1.506(3) . ?
C21 C37 1.475(3) . ?
C24 C25 1.492(3) . ?
C24 C44 1.497(3) . ?
C25 C26 1.389(3) . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C31 C36 1.396(3) . ?
C31 C32 1.401(3) . ?
C32 C33 1.384(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(3) . ?
C34 H34 0.95(3) . ?
C35 C36 1.388(3) . ?
C35 H35 0.95(3) . ?
C36 H36 0.92(3) . ?
C37 C42 1.398(3) . ?
C37 C38 1.401(3) . ?
C38 C39 1.393(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(3) . ?
C39 H39 0.98(3) . ?
C40 C41 1.390(3) . ?
C40 H40 0.93(4) . ?
C41 C42 1.389(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O2 C2 1.425(3) . ?
O2 H2 0.88(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N4 157.64(7) . . ?
N1 Cd1 N30 88.26(7) . . ?
N4 Cd1 N30 85.58(6) . . ?
N1 Cd1 N11 88.77(7) . . ?
N4 Cd1 N11 93.18(6) . . ?
N30 Cd1 N11 168.90(6) . . ?
N1 Cd1 N18 118.28(7) . . ?
N4 Cd1 N18 82.64(6) . . ?
N30 Cd1 N18 124.08(6) . . ?
N11 Cd1 N18 66.53(6) . . ?
N1 Cd1 N23 77.24(6) . . ?
N4 Cd1 N23 119.03(6) . . ?
N30 Cd1 N23 65.56(6) . . ?
N11 Cd1 N23 124.03(6) . . ?
N18 Cd1 N23 73.43(6) . . ?
N1 Cd1 O1 83.21(6) . . ?
N4 Cd1 O1 75.03(6) . . ?
N30 Cd1 O1 86.99(6) . . ?
N11 Cd1 O1 82.04(6) . . ?
N18 Cd1 O1 140.16(6) . . ?
N23 Cd1 O1 146.41(6) . . ?
C1 O1 Cd1 128.82(15) . . ?
C1 O1 H1 107(2) . . ?
Cd1 O1 H1 115(2) . . ?
N2 N1 Cd1 133.30(16) . . ?
N3 N2 N1 177.0(2) . . ?
N5 N4 Cd1 112.11(14) . . ?
N6 N5 N4 179.7(2) . . ?
C12 N11 C16 118.35(18) . . ?
C12 N11 Cd1 120.72(14) . . ?
C16 N11 Cd1 119.98(13) . . ?
C17 N18 N19 118.40(17) . . ?
C17 N18 Cd1 118.69(14) . . ?
N19 N18 Cd1 117.90(12) . . ?
C20 N19 N18 114.49(16) . . ?
C21 N22 N23 114.44(16) . . ?
C24 N23 N22 115.96(16) . . ?
C24 N23 Cd1 113.96(13) . . ?
N22 N23 Cd1 118.44(12) . . ?
C29 N30 C25 118.32(18) . . ?
C29 N30 Cd1 121.97(14) . . ?
C25 N30 Cd1 119.32(13) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N11 C12 C13 123.1(2) . . ?
N11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C12 C13 C14 118.6(2) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 118.8(2) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N11 C16 C15 122.13(19) . . ?
N11 C16 C17 116.18(18) . . ?
C15 C16 C17 121.66(19) . . ?
N18 C17 C16 115.44(18) . . ?
N18 C17 C43 125.3(2) . . ?
C16 C17 C43 119.26(19) . . ?
N19 C20 C31 119.15(18) . . ?
N19 C20 C21 122.55(18) . . ?
C31 C20 C21 118.29(17) . . ?
N22 C21 C37 118.97(17) . . ?
N22 C21 C20 122.95(17) . . ?
C37 C21 C20 118.08(17) . . ?
N23 C24 C25 114.96(17) . . ?
N23 C24 C44 124.71(18) . . ?
C25 C24 C44 120.31(18) . . ?
N30 C25 C26 122.00(19) . . ?
N30 C25 C24 116.41(18) . . ?
C26 C25 C24 121.57(19) . . ?
C25 C26 C27 119.1(2) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C28 C27 C26 118.9(2) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 118.9(2) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
N30 C29 C28 122.8(2) . . ?
N30 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C36 C31 C32 119.6(2) . . ?
C36 C31 C20 120.30(18) . . ?
C32 C31 C20 120.10(19) . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 120(2) . . ?
C33 C34 H34 120(2) . . ?
C34 C35 C36 120.1(2) . . ?
C34 C35 H35 120.7(19) . . ?
C36 C35 H35 119.2(19) . . ?
C35 C36 C31 120.0(2) . . ?
C35 C36 H36 118.8(19) . . ?
C31 C36 H36 121.1(19) . . ?
C42 C37 C38 119.79(18) . . ?
C42 C37 C21 119.50(18) . . ?
C38 C37 C21 120.65(18) . . ?
C39 C38 C37 119.47(19) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 121.4(18) . . ?
C38 C39 H39 118.3(18) . . ?
C39 C40 C41 120.5(2) . . ?
C39 C40 H40 121(2) . . ?
C41 C40 H40 118(2) . . ?
C42 C41 C40 119.6(2) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C37 120.33(19) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
C17 C43 H43A 109.5 . . ?
C17 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C17 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C24 C44 H44A 109.5 . . ?
C24 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C24 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C2 O2 H2 107(2) . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

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
C17 N18 N19 C20 121.7(2) . . . . ?
Cd1 N18 N19 C20 -83.63(18) . . . . ?
C21 N22 N23 C24 137.71(19) . . . . ?
C21 N22 N23 Cd1 -81.27(18) . . . . ?
C16 N11 C12 C13 -0.8(3) . . . . ?
Cd1 N11 C12 C13 168.05(16) . . . . ?
N11 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C14 C15 C16 -1.7(3) . . . . ?
C12 N11 C16 C15 -0.5(3) . . . . ?
Cd1 N11 C16 C15 -169.45(15) . . . . ?
C12 N11 C16 C17 177.54(17) . . . . ?
Cd1 N11 C16 C17 8.6(2) . . . . ?
C14 C15 C16 N11 1.8(3) . . . . ?
C14 C15 C16 C17 -176.15(18) . . . . ?
N19 N18 C17 C16 174.63(16) . . . . ?
Cd1 N18 C17 C16 20.2(2) . . . . ?
N19 N18 C17 C43 -7.1(3) . . . . ?
Cd1 N18 C17 C43 -161.55(17) . . . . ?
N11 C16 C17 N18 -19.1(3) . . . . ?
C15 C16 C17 N18 158.94(19) . . . . ?
N11 C16 C17 C43 162.51(19) . . . . ?
C15 C16 C17 C43 -19.5(3) . . . . ?
N18 N19 C20 C31 174.93(16) . . . . ?
N18 N19 C20 C21 -6.4(3) . . . . ?
N23 N22 C21 C37 175.54(17) . . . . ?
N23 N22 C21 C20 -4.8(3) . . . . ?
N19 C20 C21 N22 78.4(3) . . . . ?
C31 C20 C21 N22 -103.0(2) . . . . ?
N19 C20 C21 C37 -101.9(2) . . . . ?
C31 C20 C21 C37 76.7(2) . . . . ?
N22 N23 C24 C25 175.67(16) . . . . ?
Cd1 N23 C24 C25 32.9(2) . . . . ?
N22 N23 C24 C44 -5.8(3) . . . . ?
Cd1 N23 C24 C44 -148.59(18) . . . . ?
C29 N30 C25 C26 -1.2(3) . . . . ?
Cd1 N30 C25 C26 171.79(15) . . . . ?
C29 N30 C25 C24 177.15(18) . . . . ?
Cd1 N30 C25 C24 -9.8(2) . . . . ?
N23 C24 C25 N30 -16.9(3) . . . . ?
C44 C24 C25 N30 164.5(2) . . . . ?
N23 C24 C25 C26 161.44(19) . . . . ?
C44 C24 C25 C26 -17.1(3) . . . . ?
N30 C25 C26 C27 0.5(3) . . . . ?
C24 C25 C26 C27 -177.76(19) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C26 C27 C28 C29 -0.8(3) . . . . ?
C25 N30 C29 C28 0.9(3) . . . . ?
Cd1 N30 C29 C28 -171.89(16) . . . . ?
C27 C28 C29 N30 0.1(3) . . . . ?
N19 C20 C31 C36 -164.81(19) . . . . ?
C21 C20 C31 C36 16.5(3) . . . . ?
N19 C20 C31 C32 13.6(3) . . . . ?
C21 C20 C31 C32 -165.09(18) . . . . ?
C36 C31 C32 C33 1.8(3) . . . . ?
C20 C31 C32 C33 -176.58(19) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C33 C34 C35 C36 0.6(4) . . . . ?
C34 C35 C36 C31 0.3(3) . . . . ?
C32 C31 C36 C35 -1.6(3) . . . . ?
C20 C31 C36 C35 176.86(19) . . . . ?
N22 C21 C37 C42 11.2(3) . . . . ?
C20 C21 C37 C42 -168.45(18) . . . . ?
N22 C21 C37 C38 -165.89(19) . . . . ?
C20 C21 C37 C38 14.4(3) . . . . ?
C42 C37 C38 C39 -1.3(3) . . . . ?
C21 C37 C38 C39 175.84(19) . . . . ?
C37 C38 C39 C40 0.5(3) . . . . ?
C38 C39 C40 C41 0.2(3) . . . . ?
C39 C40 C41 C42 -0.2(3) . . . . ?
C40 C41 C42 C37 -0.5(3) . . . . ?
C38 C37 C42 C41 1.3(3) . . . . ?
C21 C37 C42 C41 -175.87(19) . . . . ?

_refine_diff_density_max         0.938
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_FA10_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1564163'
_audit_update_record             
;
2017-07-23 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            FA10
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 Cd3 N24'
_chemical_formula_sum            'C28 H24 Cd3 N24'
_chemical_formula_weight         1033.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9122(3)
_cell_length_b                   14.7168(5)
_cell_length_c                   15.1730(5)
_cell_angle_alpha                111.3920(10)
_cell_angle_beta                 92.1840(10)
_cell_angle_gamma                94.0280(10)
_cell_volume                     1844.04(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.2963
_cell_measurement_theta_max      30.0399

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.773
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker AXS SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70672
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.445
_diffrn_reflns_theta_max         30.076
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10789
_reflns_number_gt                10026
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_cell_refinement       'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_data_reduction        'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Shelrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0214P)²+0.7484P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10789
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0455
_refine_ls_wR_factor_gt          0.0444
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.78769(2) 0.25132(2) 0.52754(2) 0.02535(3) Uani 1 1 d . . . . .
Cd2 Cd 0.59944(2) 0.42408(2) 0.89656(2) 0.02267(3) Uani 1 1 d . . . . .
Cd3 Cd 0.20169(2) 0.41401(2) 0.87116(2) 0.02283(3) Uani 1 1 d . . . . .
N1 N 0.82773(15) 0.42270(9) 0.55921(9) 0.0284(3) Uani 1 1 d . . . . .
N2 N 0.70597(14) 0.29145(9) 0.39544(8) 0.0249(2) Uani 1 1 d . . . . .
N3 N 0.62030(14) 0.21870(9) 0.32134(8) 0.0252(2) Uani 1 1 d . . . . .
N4 N 0.94270(14) 0.13652(9) 0.32660(8) 0.0246(2) Uani 1 1 d . . . . .
N5 N 0.86154(14) 0.11801(9) 0.39577(8) 0.0241(2) Uani 1 1 d . . . . .
N6 N 0.73100(15) 0.09940(9) 0.54257(9) 0.0277(3) Uani 1 1 d . . . . .
N7 N 0.57430(19) 0.30106(12) 0.60621(11) 0.0416(3) Uani 1 1 d . . . . .
N8 N 0.58408(17) 0.36863(10) 0.67869(10) 0.0320(3) Uani 1 1 d . . . . .
N9 N 0.5882(2) 0.43747(12) 0.74883(10) 0.0416(4) Uani 1 1 d . . . . .
N10 N 0.80620(15) 0.54037(10) 0.95810(9) 0.0302(3) Uani 1 1 d . . . . .
N11 N 0.91652(14) 0.53257(9) 0.91607(8) 0.0232(2) Uani 1 1 d . . . . .
N12 N 1.02430(16) 0.52696(11) 0.87412(11) 0.0343(3) Uani 1 1 d . . . . .
N13 N 0.40542(13) 0.53917(9) 0.93575(8) 0.0227(2) Uani 1 1 d . . . . .
N14 N 0.43342(15) 0.61049(9) 0.91416(9) 0.0265(2) Uani 1 1 d . . . . .
N15 N 0.4623(2) 0.67750(12) 0.89554(12) 0.0463(4) Uani 1 1 d . . . . .
N16 N 0.38964(14) 0.31718(9) 0.86982(9) 0.0267(2) Uani 1 1 d . . . . .
N17 N 0.38582(14) 0.23937(10) 0.80370(9) 0.0277(3) Uani 1 1 d . . . . .
N18 N 0.3818(2) 0.16502(12) 0.74317(12) 0.0461(4) Uani 1 1 d . . . . .
N19 N 0.19835(16) 0.37867(12) 0.70836(10) 0.0354(3) Uani 1 1 d . . . . .
N20 N 0.10805(16) 0.32177(10) 0.65484(9) 0.0307(3) Uani 1 1 d . . . . .
N21 N 0.0225(2) 0.26336(12) 0.59873(13) 0.0506(4) Uani 1 1 d . . . . .
N22 N 0.00995(16) 0.29352(11) 0.85332(12) 0.0392(3) Uani 1 1 d . . . . .
N23 N -0.11939(15) 0.29818(9) 0.84733(10) 0.0288(3) Uani 1 1 d . . . . .
N24 N -0.24968(18) 0.29693(13) 0.84093(17) 0.0640(6) Uani 1 1 d . . . . .
C1 C 0.8910(2) 0.48696(12) 0.64129(12) 0.0359(4) Uani 1 1 d . . . . .
H1 H 0.9284 0.4634 0.6869 0.043 Uiso 1 1 calc R U . . .
C2 C 0.9040(2) 0.58694(13) 0.66215(15) 0.0469(5) Uani 1 1 d . . . . .
H2 H 0.9478 0.6305 0.7211 0.056 Uiso 1 1 calc R U . . .
C3 C 0.8518(3) 0.62120(14) 0.59510(16) 0.0529(5) Uani 1 1 d . . . . .
H3 H 0.8622 0.6887 0.6067 0.064 Uiso 1 1 calc R U . . .
C4 C 0.7832(3) 0.55518(13) 0.50966(14) 0.0433(4) Uani 1 1 d . . . . .
H4 H 0.7456 0.5773 0.4631 0.052 Uiso 1 1 calc R U . . .
C5 C 0.77132(18) 0.45600(11) 0.49450(11) 0.0288(3) Uani 1 1 d . . . . .
C6 C 0.69407(19) 0.38122(11) 0.40655(11) 0.0294(3) Uani 1 1 d . . . . .
C7 C 0.6072(3) 0.41285(15) 0.33837(16) 0.0567(6) Uani 1 1 d . . . . .
H7A H 0.6765 0.4351 0.3012 0.085 Uiso 1 1 calc R U . . .
H7B H 0.5484 0.4659 0.3732 0.085 Uiso 1 1 calc R U . . .
H7C H 0.5401 0.3581 0.2965 0.085 Uiso 1 1 calc R U . . .
C8 C 0.69239(16) 0.15222(10) 0.26316(9) 0.0220(3) Uani 1 1 d . . . . .
C9 C 0.60482(16) 0.06738(10) 0.19027(10) 0.0233(3) Uani 1 1 d . . . . .
C10 C 0.44994(19) 0.06731(13) 0.17670(13) 0.0376(4) Uani 1 1 d . . . . .
H10 H 0.4018 0.1233 0.2103 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3664(2) -0.01513(16) 0.11375(15) 0.0496(5) Uani 1 1 d . . . . .
H11 H 0.2617 -0.0145 0.1043 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4348(2) -0.09779(14) 0.06500(13) 0.0428(4) Uani 1 1 d . . . . .
H12 H 0.3768 -0.1540 0.0235 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5881(2) -0.09819(13) 0.07690(12) 0.0392(4) Uani 1 1 d . . . . .
H13 H 0.6351 -0.1546 0.0431 0.047 Uiso 1 1 calc R U . . .
C14 C 0.67400(19) -0.01566(12) 0.13863(11) 0.0325(3) Uani 1 1 d . . . . .
H14 H 0.7792 -0.0159 0.1456 0.039 Uiso 1 1 calc R U . . .
C15 C 0.86227(16) 0.15624(10) 0.26487(9) 0.0220(3) Uani 1 1 d . . . . .
C16 C 0.93785(17) 0.17989(10) 0.19005(10) 0.0242(3) Uani 1 1 d . . . . .
C17 C 0.85796(19) 0.21369(12) 0.12969(11) 0.0314(3) Uani 1 1 d . . . . .
H17 H 0.7542 0.2202 0.1354 0.038 Uiso 1 1 calc R U . . .
C18 C 0.9307(2) 0.23802(13) 0.06079(13) 0.0381(4) Uani 1 1 d . . . . .
H18 H 0.8758 0.2600 0.0195 0.046 Uiso 1 1 calc R U . . .
C19 C 1.0825(2) 0.23004(15) 0.05279(14) 0.0450(4) Uani 1 1 d . . . . .
H19 H 1.1315 0.2464 0.0061 0.054 Uiso 1 1 calc R U . . .
C20 C 1.1634(2) 0.19770(17) 0.11378(16) 0.0507(5) Uani 1 1 d . . . . .
H20 H 1.2678 0.1937 0.1092 0.061 Uiso 1 1 calc R U . . .
C21 C 1.0919(2) 0.17139(14) 0.18109(13) 0.0380(4) Uani 1 1 d . . . . .
H21 H 1.1471 0.1477 0.2209 0.046 Uiso 1 1 calc R U . . .
C22 C 0.86605(16) 0.03317(10) 0.40141(10) 0.0239(3) Uani 1 1 d . . . . .
C23 C 0.94763(19) -0.04674(12) 0.33521(12) 0.0321(3) Uani 1 1 d . . . . .
H23A H 0.8814 -0.0843 0.2797 0.048 Uiso 1 1 calc R U . . .
H23B H 0.9785 -0.0895 0.3671 0.048 Uiso 1 1 calc R U . . .
H23C H 1.0360 -0.0183 0.3159 0.048 Uiso 1 1 calc R U . . .
C24 C 0.78051(17) 0.01846(11) 0.47831(10) 0.0254(3) Uani 1 1 d . . . . .
C25 C 0.7482(2) -0.07364(12) 0.48165(12) 0.0353(3) Uani 1 1 d . . . . .
H25 H 0.7845 -0.1291 0.4367 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6613(2) -0.08264(14) 0.55257(14) 0.0433(4) Uani 1 1 d . . . . .
H26 H 0.6367 -0.1445 0.5557 0.052 Uiso 1 1 calc R U . . .
C27 C 0.6117(2) -0.00038(15) 0.61794(14) 0.0431(4) Uani 1 1 d . . . . .
H27 H 0.5533 -0.0048 0.6667 0.052 Uiso 1 1 calc R U . . .
C28 C 0.6497(2) 0.08956(13) 0.61068(13) 0.0368(4) Uani 1 1 d . . . . .
H28 H 0.6164 0.1460 0.6559 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N21 2.2835(16) 1_655 ?
Cd1 N7 2.3040(15) . ?
Cd1 N6 2.3511(13) . ?
Cd1 N1 2.3866(13) . ?
Cd1 N5 2.3875(12) . ?
Cd1 N2 2.3894(13) . ?
Cd2 N16 2.2801(12) . ?
Cd2 N24 2.3043(16) 1_655 ?
Cd2 N9 2.3197(15) . ?
Cd2 N10 2.3359(13) . ?
Cd2 N13 2.4033(12) 2_667 ?
Cd2 N13 2.4429(12) . ?
Cd3 N16 2.2702(13) . ?
Cd3 N22 2.3079(14) . ?
Cd3 N19 2.3299(14) . ?
Cd3 N12 2.3631(14) 1_455 ?
Cd3 N13 2.3933(12) . ?
Cd3 N10 2.4328(13) 2_667 ?
N1 C1 1.333(2) . ?
N1 C5 1.344(2) . ?
N2 C6 1.282(2) . ?
N2 N3 1.3910(16) . ?
N3 C8 1.2849(18) . ?
N4 C15 1.2852(18) . ?
N4 N5 1.3919(17) . ?
N5 C22 1.2855(19) . ?
N6 C28 1.329(2) . ?
N6 C24 1.3505(19) . ?
N7 N8 1.178(2) . ?
N8 N9 1.168(2) . ?
N10 N11 1.1819(18) . ?
N10 Cd3 2.4329(13) 2_667 ?
N11 N12 1.1636(18) . ?
N12 Cd3 2.3630(14) 1_655 ?
N13 N14 1.2213(18) . ?
N13 Cd2 2.4034(12) 2_667 ?
N14 N15 1.136(2) . ?
N16 N17 1.2137(18) . ?
N17 N18 1.1406(19) . ?
N19 N20 1.1695(19) . ?
N20 N21 1.170(2) . ?
N21 Cd1 2.2835(16) 1_455 ?
N22 N23 1.1616(19) . ?
N23 N24 1.160(2) . ?
N24 Cd2 2.3044(16) 1_455 ?
C1 C2 1.383(3) . ?
C1 H1 0.9400 . ?
C2 C3 1.370(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.388(2) . ?
C4 H4 0.9400 . ?
C5 C6 1.489(2) . ?
C6 C7 1.492(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 C9 1.4769(19) . ?
C8 C15 1.510(2) . ?
C9 C10 1.388(2) . ?
C9 C14 1.390(2) . ?
C10 C11 1.383(2) . ?
C10 H10 0.9400 . ?
C11 C12 1.371(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.372(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.387(2) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C16 1.476(2) . ?
C16 C17 1.388(2) . ?
C16 C21 1.395(2) . ?
C17 C18 1.391(2) . ?
C17 H17 0.9400 . ?
C18 C19 1.372(3) . ?
C18 H18 0.9400 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9400 . ?
C20 C21 1.379(3) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C24 1.489(2) . ?
C22 C23 1.495(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 C25 1.385(2) . ?
C25 C26 1.389(3) . ?
C25 H25 0.9400 . ?
C26 C27 1.370(3) . ?
C26 H26 0.9400 . ?
C27 C28 1.387(3) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?

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
N21 Cd1 N7 125.13(7) 1_655 . ?
N21 Cd1 N6 90.03(6) 1_655 . ?
N7 Cd1 N6 87.08(5) . . ?
N21 Cd1 N1 87.27(5) 1_655 . ?
N7 Cd1 N1 81.09(5) . . ?
N6 Cd1 N1 163.35(4) . . ?
N21 Cd1 N5 88.05(5) 1_655 . ?
N7 Cd1 N5 139.09(5) . . ?
N6 Cd1 N5 67.81(4) . . ?
N1 Cd1 N5 128.45(4) . . ?
N21 Cd1 N2 130.95(6) 1_655 . ?
N7 Cd1 N2 93.05(5) . . ?
N6 Cd1 N2 124.96(4) . . ?
N1 Cd1 N2 67.72(4) . . ?
N5 Cd1 N2 77.52(4) . . ?
N16 Cd2 N24 91.37(5) . 1_655 ?
N16 Cd2 N9 96.71(6) . . ?
N24 Cd2 N9 90.00(8) 1_655 . ?
N16 Cd2 N10 167.71(5) . . ?
N24 Cd2 N10 92.74(6) 1_655 . ?
N9 Cd2 N10 94.87(6) . . ?
N16 Cd2 N13 90.16(4) . 2_667 ?
N24 Cd2 N13 105.75(7) 1_655 2_667 ?
N9 Cd2 N13 162.69(5) . 2_667 ?
N10 Cd2 N13 77.58(4) . 2_667 ?
N16 Cd2 N13 80.01(4) . . ?
N24 Cd2 N13 169.94(5) 1_655 . ?
N9 Cd2 N13 85.89(5) . . ?
N10 Cd2 N13 96.76(5) . . ?
N13 Cd2 N13 79.65(4) 2_667 . ?
N16 Cd3 N22 94.71(5) . . ?
N16 Cd3 N19 93.58(5) . . ?
N22 Cd3 N19 92.50(6) . . ?
N16 Cd3 N12 174.49(5) . 1_455 ?
N22 Cd3 N12 90.80(5) . 1_455 ?
N19 Cd3 N12 86.09(5) . 1_455 ?
N16 Cd3 N13 81.28(4) . . ?
N22 Cd3 N13 163.23(5) . . ?
N19 Cd3 N13 103.96(5) . . ?
N12 Cd3 N13 93.45(5) 1_455 . ?
N16 Cd3 N10 90.28(5) . 2_667 ?
N22 Cd3 N10 87.86(5) . 2_667 ?
N19 Cd3 N10 176.08(5) . 2_667 ?
N12 Cd3 N10 90.00(5) 1_455 2_667 ?
N13 Cd3 N10 75.94(4) . 2_667 ?
C1 N1 C5 119.00(14) . . ?
C1 N1 Cd1 122.80(11) . . ?
C5 N1 Cd1 117.92(10) . . ?
C6 N2 N3 118.54(13) . . ?
C6 N2 Cd1 119.70(10) . . ?
N3 N2 Cd1 117.29(9) . . ?
C8 N3 N2 116.63(12) . . ?
C15 N4 N5 114.57(12) . . ?
C22 N5 N4 117.47(12) . . ?
C22 N5 Cd1 119.68(10) . . ?
N4 N5 Cd1 119.89(9) . . ?
C28 N6 C24 118.56(14) . . ?
C28 N6 Cd1 122.70(11) . . ?
C24 N6 Cd1 118.73(10) . . ?
N8 N7 Cd1 119.87(13) . . ?
N9 N8 N7 176.73(19) . . ?
N8 N9 Cd2 121.69(12) . . ?
N11 N10 Cd2 119.60(10) . . ?
N11 N10 Cd3 125.73(10) . 2_667 ?
Cd2 N10 Cd3 103.58(5) . 2_667 ?
N12 N11 N10 178.24(16) . . ?
N11 N12 Cd3 122.03(11) . 1_655 ?
N14 N13 Cd3 126.96(10) . . ?
N14 N13 Cd2 114.51(9) . 2_667 ?
Cd3 N13 Cd2 102.76(5) . 2_667 ?
N14 N13 Cd2 113.65(9) . . ?
Cd3 N13 Cd2 94.03(4) . . ?
Cd2 N13 Cd2 100.34(4) 2_667 . ?
N15 N14 N13 178.41(17) . . ?
N17 N16 Cd3 117.23(10) . . ?
N17 N16 Cd2 118.04(10) . . ?
Cd3 N16 Cd2 102.07(5) . . ?
N18 N17 N16 178.22(18) . . ?
N20 N19 Cd3 122.12(12) . . ?
N19 N20 N21 177.11(19) . . ?
N20 N21 Cd1 139.71(13) . 1_455 ?
N23 N22 Cd3 128.46(12) . . ?
N24 N23 N22 175.81(18) . . ?
N23 N24 Cd2 129.50(13) . 1_455 ?
N1 C1 C2 122.69(18) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.64(17) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.36(17) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.75(18) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 121.50(15) . . ?
N1 C5 C6 116.57(13) . . ?
C4 C5 C6 121.92(15) . . ?
N2 C6 C5 116.11(14) . . ?
N2 C6 C7 123.96(15) . . ?
C5 C6 C7 119.93(15) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 118.43(13) . . ?
N3 C8 C15 123.54(12) . . ?
C9 C8 C15 118.03(12) . . ?
C10 C9 C14 119.01(14) . . ?
C10 C9 C8 120.06(14) . . ?
C14 C9 C8 120.81(13) . . ?
C11 C10 C9 120.02(17) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.69(18) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.82(16) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.28(17) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.14(16) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
N4 C15 C16 118.93(13) . . ?
N4 C15 C8 122.69(13) . . ?
C16 C15 C8 118.33(12) . . ?
C17 C16 C21 119.14(14) . . ?
C17 C16 C15 120.59(14) . . ?
C21 C16 C15 120.24(14) . . ?
C16 C17 C18 120.26(16) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.26(17) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.77(17) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.51(18) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C16 120.04(17) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
N5 C22 C24 115.10(13) . . ?
N5 C22 C23 123.38(14) . . ?
C24 C22 C23 121.51(13) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 C25 121.75(15) . . ?
N6 C24 C22 116.31(13) . . ?
C25 C24 C22 121.90(14) . . ?
C24 C25 C26 118.85(16) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 119.29(17) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 118.66(17) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
N6 C28 C27 122.88(17) . . ?
N6 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N2 N3 C8 125.20(15) . . . . ?
Cd1 N2 N3 C8 -78.54(14) . . . . ?
C15 N4 N5 C22 119.18(14) . . . . ?
C15 N4 N5 Cd1 -80.33(13) . . . . ?
C5 N1 C1 C2 -1.4(3) . . . . ?
Cd1 N1 C1 C2 -175.08(15) . . . . ?
N1 C1 C2 C3 -1.0(3) . . . . ?
C1 C2 C3 C4 2.0(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C1 N1 C5 C4 2.7(2) . . . . ?
Cd1 N1 C5 C4 176.77(14) . . . . ?
C1 N1 C5 C6 -176.55(15) . . . . ?
Cd1 N1 C5 C6 -2.51(18) . . . . ?
C3 C4 C5 N1 -1.7(3) . . . . ?
C3 C4 C5 C6 177.54(19) . . . . ?
N3 N2 C6 C5 171.70(13) . . . . ?
Cd1 N2 C6 C5 16.02(19) . . . . ?
N3 N2 C6 C7 -7.3(3) . . . . ?
Cd1 N2 C6 C7 -162.96(16) . . . . ?
N1 C5 C6 N2 -8.8(2) . . . . ?
C4 C5 C6 N2 171.91(17) . . . . ?
N1 C5 C6 C7 170.22(18) . . . . ?
C4 C5 C6 C7 -9.1(3) . . . . ?
N2 N3 C8 C9 172.88(12) . . . . ?
N2 N3 C8 C15 -7.4(2) . . . . ?
N3 C8 C9 C10 9.3(2) . . . . ?
C15 C8 C9 C10 -170.44(14) . . . . ?
N3 C8 C9 C14 -166.65(14) . . . . ?
C15 C8 C9 C14 13.6(2) . . . . ?
C14 C9 C10 C11 1.1(3) . . . . ?
C8 C9 C10 C11 -174.94(17) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 C13 -1.6(3) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C12 C13 C14 C9 1.3(3) . . . . ?
C10 C9 C14 C13 -2.1(2) . . . . ?
C8 C9 C14 C13 173.91(15) . . . . ?
N5 N4 C15 C16 178.21(11) . . . . ?
N5 N4 C15 C8 -4.38(19) . . . . ?
N3 C8 C15 N4 76.48(19) . . . . ?
C9 C8 C15 N4 -103.81(16) . . . . ?
N3 C8 C15 C16 -106.09(16) . . . . ?
C9 C8 C15 C16 73.62(16) . . . . ?
N4 C15 C16 C17 -171.71(14) . . . . ?
C8 C15 C16 C17 10.8(2) . . . . ?
N4 C15 C16 C21 6.3(2) . . . . ?
C8 C15 C16 C21 -171.25(14) . . . . ?
C21 C16 C17 C18 0.5(2) . . . . ?
C15 C16 C17 C18 178.48(15) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C18 C19 C20 C21 1.5(3) . . . . ?
C19 C20 C21 C16 -1.9(3) . . . . ?
C17 C16 C21 C20 0.9(3) . . . . ?
C15 C16 C21 C20 -177.13(18) . . . . ?
N4 N5 C22 C24 178.45(12) . . . . ?
Cd1 N5 C22 C24 17.91(16) . . . . ?
N4 N5 C22 C23 -2.8(2) . . . . ?
Cd1 N5 C22 C23 -163.34(11) . . . . ?
C28 N6 C24 C25 0.2(2) . . . . ?
Cd1 N6 C24 C25 -178.49(12) . . . . ?
C28 N6 C24 C22 177.73(14) . . . . ?
Cd1 N6 C24 C22 -0.98(17) . . . . ?
N5 C22 C24 N6 -11.09(19) . . . . ?
C23 C22 C24 N6 170.14(14) . . . . ?
N5 C22 C24 C25 166.41(14) . . . . ?
C23 C22 C24 C25 -12.4(2) . . . . ?
N6 C24 C25 C26 0.7(3) . . . . ?
C22 C24 C25 C26 -176.69(16) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C24 N6 C28 C27 -0.9(3) . . . . ?
Cd1 N6 C28 C27 177.79(14) . . . . ?
C26 C27 C28 N6 0.6(3) . . . . ?

_refine_diff_density_max         0.392
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.066

