# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cd
_database_code_depnum_ccdc_archive 'CCDC 1407477'
_audit_update_record             
;
2015-08-25 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'C15 H10 Cd3 N6 O14'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C15 H10 Cd3 N6 O14'
_chemical_formula_sum            'C15 H10 Cd3 N6 O14'
_chemical_formula_weight         835.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Pc
_symmetry_space_group_name_hall  'P -2yc'

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

_cell_length_a                   8.8438(7)
_cell_length_b                   12.7821(9)
_cell_length_c                   12.2085(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.063(7)
_cell_angle_gamma                90.00
_cell_volume                     1358.85(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    77(2)
_cell_measurement_reflns_used    2902
_cell_measurement_theta_min      3.7450
_cell_measurement_theta_max      28.3710

_exptl_crystal_description       chip
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5332
_exptl_absorpt_correction_T_max  0.8313
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      77(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6818
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4417
_reflns_number_gt                4235
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0620P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_number_reflns         4417
_refine_ls_number_parameters     358
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.22015(2) 0.913965(19) 0.38475(2) 0.01929(6) Uani 1 1 d . . .
Cd2 Cd 0.20626(3) 0.790953(19) 0.03396(2) 0.01994(6) Uani 1 1 d . . .
Cd3 Cd 0.26321(3) 0.56056(2) 0.34974(3) 0.02996(7) Uani 1 1 d . . .
O11 O 0.0039(3) 0.6050(2) 0.3615(3) 0.0390(8) Uani 1 1 d . . .
O12 O 0.1735(3) 0.7301(2) 0.3837(2) 0.0297(7) Uani 1 1 d . . .
O13 O -0.5463(3) 0.8454(3) 0.4175(3) 0.0489(10) Uani 1 1 d . . .
O14 O -0.4619(4) 1.0038(2) 0.4012(3) 0.0580(11) Uani 1 1 d . . .
O21 O 0.4842(3) 0.5900(2) 0.2855(3) 0.0357(8) Uani 1 1 d . . .
O22 O 0.2867(3) 0.6551(2) 0.1698(2) 0.0276(7) Uani 1 1 d . . .
O23 O 0.9815(3) 0.7268(2) 0.0656(3) 0.0375(8) Uani 1 1 d D . .
H23B H 1.0320(12) 0.6718(6) 0.057(2) 0.056 Uiso 1 1 d D . .
O24 O 0.8845(4) 0.8701(3) -0.0214(3) 0.0619(11) Uani 1 1 d . . .
O31 O 0.2190(5) 0.4195(2) 0.2217(3) 0.0481(11) Uani 1 1 d . . .
O32 O 0.2133(4) 0.3831(2) 0.3988(3) 0.0397(8) Uani 1 1 d . . .
O33 O 0.2343(3) -0.0112(2) 0.0423(2) 0.0325(8) Uani 1 1 d . . .
O34 O 0.2035(3) -0.0989(2) 0.1899(2) 0.0312(8) Uani 1 1 d . . .
N11 N -0.0383(3) 0.8766(3) 0.4010(3) 0.0296(9) Uani 1 1 d . . .
N12 N -0.1609(4) 0.9284(2) 0.4100(3) 0.0347(10) Uani 1 1 d . . .
H12A H -0.1622 0.9953 0.4172 0.042 Uiso 1 1 calc R . .
N21 N 0.4757(4) 0.7747(2) 0.0673(3) 0.0277(8) Uani 1 1 d . . .
N22 N 0.5944(4) 0.8125(3) 0.0250(3) 0.0318(9) Uani 1 1 d . . .
H22A H 0.5878 0.8623 -0.0229 0.038 Uiso 1 1 calc R . .
N31 N 0.1917(4) 0.1737(2) 0.3531(3) 0.0238(8) Uani 1 1 d . . .
N32 N 0.1904(4) 0.0768(2) 0.3095(3) 0.0220(8) Uani 1 1 d . . .
C11 C 0.0376(4) 0.6975(3) 0.3759(3) 0.0239(9) Uani 1 1 d . . .
C12 C -0.0814(4) 0.7753(3) 0.3914(3) 0.0264(10) Uani 1 1 d . . .
C13 C -0.2357(4) 0.7664(3) 0.3955(3) 0.0314(11) Uani 1 1 d . . .
H13A H -0.2938 0.7054 0.3914 0.038 Uiso 1 1 calc R . .
C14 C -0.2857(4) 0.8687(3) 0.4071(4) 0.0349(12) Uani 1 1 d . . .
C15 C -0.4434(5) 0.9112(3) 0.4090(4) 0.0411(13) Uani 1 1 d . . .
C21 C 0.4268(4) 0.6435(3) 0.2003(3) 0.0251(10) Uani 1 1 d . . .
C22 C 0.5324(4) 0.6984(3) 0.1367(3) 0.0221(9) Uani 1 1 d . . .
C23 C 0.6888(4) 0.6874(4) 0.1373(3) 0.0318(11) Uani 1 1 d . . .
H23A H 0.7559 0.6392 0.1770 0.038 Uiso 1 1 calc R . .
C24 C 0.7220(4) 0.7634(3) 0.0660(3) 0.0268(10) Uani 1 1 d . . .
C25 C 0.8723(5) 0.7905(3) 0.0347(4) 0.0319(11) Uani 1 1 d . . .
C31 C 0.2090(5) 0.3552(3) 0.2986(4) 0.0349(12) Uani 1 1 d . . .
C32 C 0.2022(5) 0.2434(3) 0.2720(3) 0.0315(11) Uani 1 1 d . . .
C33 C 0.2115(5) 0.1914(3) 0.1738(4) 0.0310(11) Uani 1 1 d . . .
H33A H 0.2205 0.2200 0.1052 0.037 Uiso 1 1 calc R . .
C34 C 0.2039(5) 0.0846(3) 0.2026(3) 0.0239(10) Uani 1 1 d . . .
C35 C 0.2151(5) -0.0105(3) 0.1404(3) 0.0243(9) Uani 1 1 d . . .
O1W O 0.3875(5) 0.5731(3) 0.5330(3) 0.096(2) Uani 1 1 d D . .
H1WA H 0.4161(16) 0.6151(6) 0.4867(8) 0.143 Uiso 1 1 d D . .
H1WB H 0.4411(12) 0.5184(5) 0.5281(19) 0.143 Uiso 1 1 d D . .
O2W O -0.0055(4) 0.5204(2) 0.0555(3) 0.0596(12) Uani 1 1 d D . .
H2WA H 0.0857(6) 0.5033(16) 0.0844(18) 0.089 Uiso 1 1 d D . .
H2WB H -0.0611(8) 0.4810(8) 0.0882(10) 0.089 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 O13 2.215(3) 1_655 ?
Cd1 N32 2.271(3) 1_565 ?
Cd1 O33 2.275(3) 2_565 ?
Cd1 O34 2.363(3) 1_565 ?
Cd1 N11 2.377(3) . ?
Cd1 O12 2.385(3) . ?
Cd2 N31 2.236(3) 2_564 ?
Cd2 O23 2.245(3) 1_455 ?
Cd2 N21 2.355(3) . ?
Cd2 O34 2.371(3) 1_565 ?
Cd2 O22 2.421(3) . ?
Cd2 O33 2.542(3) 1_565 ?
Cd3 O21 2.261(3) . ?
Cd3 O1W 2.320(4) . ?
Cd3 O12 2.370(3) . ?
Cd3 O31 2.373(3) . ?
Cd3 O11 2.391(3) . ?
Cd3 O32 2.407(3) . ?
Cd3 O22 2.547(3) . ?
Cd3 C11 2.714(4) . ?
Cd3 C31 2.722(4) . ?
Cd3 C21 2.733(4) . ?
Cd3 H1WA 2.078(11) . ?
O11 C11 1.224(5) . ?
O12 C11 1.260(4) . ?
O13 C15 1.257(6) . ?
O13 Cd1 2.215(3) 1_455 ?
O14 C15 1.197(5) . ?
O21 C21 1.274(5) . ?
O22 C21 1.239(4) . ?
O23 C25 1.269(5) . ?
O23 Cd2 2.245(3) 1_655 ?
O23 H23B 0.850(8) . ?
O24 C25 1.242(6) . ?
O31 C31 1.262(6) . ?
O32 C31 1.269(6) . ?
O33 C35 1.238(5) . ?
O33 Cd1 2.275(3) 2_564 ?
O33 Cd2 2.542(3) 1_545 ?
O34 C35 1.295(5) . ?
O34 Cd1 2.363(3) 1_545 ?
O34 Cd2 2.371(3) 1_545 ?
N11 N12 1.291(5) . ?
N11 C12 1.348(5) . ?
N12 C14 1.337(5) . ?
N12 H12A 0.8600 . ?
N21 C22 1.331(5) . ?
N21 N22 1.339(5) . ?
N22 C24 1.311(5) . ?
N22 H22A 0.8600 . ?
N31 C32 1.347(5) . ?
N31 N32 1.347(4) . ?
N31 Cd2 2.236(3) 2_565 ?
N32 C34 1.335(5) . ?
N32 Cd1 2.271(3) 1_545 ?
C11 C12 1.485(5) . ?
C12 C13 1.379(6) . ?
C13 C14 1.396(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.500(6) . ?
C21 C22 1.490(5) . ?
C22 C23 1.389(5) . ?
C23 C24 1.370(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.487(6) . ?
C31 C32 1.464(5) . ?
C32 C33 1.385(6) . ?
C33 C34 1.415(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.445(5) . ?
O1W H1WA 0.850(8) . ?
O1W H1WB 0.853(8) . ?
O2W H2WA 0.850(7) . ?
O2W H2WB 0.851(8) . ?

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
O13 Cd1 N32 118.29(12) 1_655 1_565 ?
O13 Cd1 O33 98.74(12) 1_655 2_565 ?
N32 Cd1 O33 80.03(11) 1_565 2_565 ?
O13 Cd1 O34 92.65(12) 1_655 1_565 ?
N32 Cd1 O34 71.01(10) 1_565 1_565 ?
O33 Cd1 O34 150.90(10) 2_565 1_565 ?
O13 Cd1 N11 141.76(12) 1_655 . ?
N32 Cd1 N11 99.95(12) 1_565 . ?
O33 Cd1 N11 87.19(11) 2_565 . ?
O34 Cd1 N11 100.26(11) 1_565 . ?
O13 Cd1 O12 76.46(10) 1_655 . ?
N32 Cd1 O12 153.22(10) 1_565 . ?
O33 Cd1 O12 121.77(10) 2_565 . ?
O34 Cd1 O12 86.88(10) 1_565 . ?
N11 Cd1 O12 68.57(10) . . ?
N31 Cd2 O23 110.13(12) 2_564 1_455 ?
N31 Cd2 N21 94.05(12) 2_564 . ?
O23 Cd2 N21 146.86(11) 1_455 . ?
N31 Cd2 O34 131.78(10) 2_564 1_565 ?
O23 Cd2 O34 86.83(11) 1_455 1_565 ?
N21 Cd2 O34 93.76(11) . 1_565 ?
N31 Cd2 O22 141.36(10) 2_564 . ?
O23 Cd2 O22 77.47(9) 1_455 . ?
N21 Cd2 O22 69.57(10) . . ?
O34 Cd2 O22 85.34(9) 1_565 . ?
N31 Cd2 O33 80.04(10) 2_564 1_565 ?
O23 Cd2 O33 116.07(10) 1_455 1_565 ?
N21 Cd2 O33 89.54(10) . 1_565 ?
O34 Cd2 O33 52.53(9) 1_565 1_565 ?
O22 Cd2 O33 132.17(9) . 1_565 ?
O21 Cd3 O1W 91.73(14) . . ?
O21 Cd3 O12 104.14(10) . . ?
O1W Cd3 O12 83.37(12) . . ?
O21 Cd3 O31 87.19(12) . . ?
O1W Cd3 O31 133.13(12) . . ?
O12 Cd3 O31 142.05(11) . . ?
O21 Cd3 O11 151.32(10) . . ?
O1W Cd3 O11 102.93(14) . . ?
O12 Cd3 O11 54.41(9) . . ?
O31 Cd3 O11 99.84(12) . . ?
O21 Cd3 O32 116.78(11) . . ?
O1W Cd3 O32 84.36(12) . . ?
O12 Cd3 O32 137.49(11) . . ?
O31 Cd3 O32 55.37(11) . . ?
O11 Cd3 O32 89.42(11) . . ?
O21 Cd3 O22 54.28(9) . . ?
O1W Cd3 O22 134.64(12) . . ?
O12 Cd3 O22 78.30(9) . . ?
O31 Cd3 O22 79.70(10) . . ?
O11 Cd3 O22 99.34(10) . . ?
O32 Cd3 O22 135.07(10) . . ?
O21 Cd3 C11 129.12(11) . . ?
O1W Cd3 C11 94.36(13) . . ?
O12 Cd3 C11 27.64(10) . . ?
O31 Cd3 C11 121.84(12) . . ?
O11 Cd3 C11 26.79(10) . . ?
O32 Cd3 C11 114.08(12) . . ?
O22 Cd3 C11 88.16(10) . . ?
O21 Cd3 C31 102.08(13) . . ?
O1W Cd3 C31 108.85(14) . . ?
O12 Cd3 C31 150.65(12) . . ?
O31 Cd3 C31 27.62(13) . . ?
O11 Cd3 C31 96.37(12) . . ?
O32 Cd3 C31 27.80(13) . . ?
O22 Cd3 C31 107.29(12) . . ?
C11 Cd3 C31 123.06(13) . . ?
O21 Cd3 C21 27.54(10) . . ?
O1W Cd3 C21 113.59(14) . . ?
O12 Cd3 C21 89.69(11) . . ?
O31 Cd3 C21 84.27(12) . . ?
O11 Cd3 C21 124.95(11) . . ?
O32 Cd3 C21 132.31(12) . . ?
O22 Cd3 C21 26.84(9) . . ?
C11 Cd3 C21 108.31(11) . . ?
C31 Cd3 C21 108.25(13) . . ?
O21 Cd3 H1WA 75.1(3) . . ?
O1W Cd3 H1WA 21.4(2) . . ?
O12 Cd3 H1WA 75.1(3) . . ?
O31 Cd3 H1WA 142.5(3) . . ?
O11 Cd3 H1WA 111.6(4) . . ?
O32 Cd3 H1WA 103.8(2) . . ?
O22 Cd3 H1WA 113.3(2) . . ?
C11 Cd3 H1WA 94.4(3) . . ?
C31 Cd3 H1WA 124.9(2) . . ?
C21 Cd3 H1WA 93.5(3) . . ?
C11 O11 Cd3 91.5(2) . . ?
C11 O12 Cd3 91.6(2) . . ?
C11 O12 Cd1 119.3(2) . . ?
Cd3 O12 Cd1 147.05(12) . . ?
C15 O13 Cd1 112.7(3) . 1_455 ?
C21 O21 Cd3 97.3(2) . . ?
C21 O22 Cd2 116.7(2) . . ?
C21 O22 Cd3 85.0(2) . . ?
Cd2 O22 Cd3 150.78(12) . . ?
C25 O23 Cd2 111.4(3) . 1_655 ?
C25 O23 H23B 151.8(15) . . ?
Cd2 O23 H23B 77.3(9) 1_655 . ?
C31 O31 Cd3 91.7(3) . . ?
C31 O32 Cd3 90.0(2) . . ?
C35 O33 Cd1 144.8(3) . 2_564 ?
C35 O33 Cd2 91.0(2) . 1_545 ?
Cd1 O33 Cd2 121.26(11) 2_564 1_545 ?
C35 O34 Cd1 114.4(2) . 1_545 ?
C35 O34 Cd2 97.5(2) . 1_545 ?
Cd1 O34 Cd2 147.35(13) 1_545 1_545 ?
N12 N11 C12 105.7(3) . . ?
N12 N11 Cd1 137.6(3) . . ?
C12 N11 Cd1 116.5(3) . . ?
N11 N12 C14 114.0(3) . . ?
N11 N12 H12A 123.0 . . ?
C14 N12 H12A 123.0 . . ?
C22 N21 N22 106.0(3) . . ?
C22 N21 Cd2 115.6(3) . . ?
N22 N21 Cd2 137.7(2) . . ?
C24 N22 N21 111.1(3) . . ?
C24 N22 H22A 124.4 . . ?
N21 N22 H22A 124.4 . . ?
C32 N31 N32 108.4(3) . . ?
C32 N31 Cd2 126.4(2) . 2_565 ?
N32 N31 Cd2 124.8(2) . 2_565 ?
C34 N32 N31 108.7(3) . . ?
C34 N32 Cd1 116.1(2) . 1_545 ?
N31 N32 Cd1 133.7(2) . 1_545 ?
O11 C11 O12 122.5(4) . . ?
O11 C11 C12 120.3(3) . . ?
O12 C11 C12 117.1(3) . . ?
O11 C11 Cd3 61.7(2) . . ?
O12 C11 Cd3 60.78(19) . . ?
C12 C11 Cd3 177.9(3) . . ?
N11 C12 C13 110.0(3) . . ?
N11 C12 C11 117.3(3) . . ?
C13 C12 C11 132.6(4) . . ?
C12 C13 C14 105.0(4) . . ?
C12 C13 H13A 127.5 . . ?
C14 C13 H13A 127.5 . . ?
N12 C14 C13 105.2(3) . . ?
N12 C14 C15 123.9(4) . . ?
C13 C14 C15 130.7(4) . . ?
O14 C15 O13 125.3(4) . . ?
O14 C15 C14 118.1(4) . . ?
O13 C15 C14 116.6(4) . . ?
O22 C21 O21 123.0(4) . . ?
O22 C21 C22 118.2(3) . . ?
O21 C21 C22 118.8(3) . . ?
O22 C21 Cd3 68.2(2) . . ?
O21 C21 Cd3 55.2(2) . . ?
C22 C21 Cd3 169.6(3) . . ?
N21 C22 C23 110.0(3) . . ?
N21 C22 C21 118.4(3) . . ?
C23 C22 C21 131.6(3) . . ?
C24 C23 C22 104.4(3) . . ?
C24 C23 H23A 127.8 . . ?
C22 C23 H23A 127.8 . . ?
N22 C24 C23 108.5(3) . . ?
N22 C24 C25 122.6(4) . . ?
C23 C24 C25 128.9(3) . . ?
O24 C25 O23 123.7(4) . . ?
O24 C25 C24 120.0(4) . . ?
O23 C25 C24 116.2(4) . . ?
O31 C31 O32 122.7(4) . . ?
O31 C31 C32 118.5(4) . . ?
O32 C31 C32 118.8(4) . . ?
O31 C31 Cd3 60.6(2) . . ?
O32 C31 Cd3 62.2(2) . . ?
C32 C31 Cd3 172.3(3) . . ?
N31 C32 C33 109.9(3) . . ?
N31 C32 C31 119.2(4) . . ?
C33 C32 C31 130.8(4) . . ?
C32 C33 C34 103.6(4) . . ?
C32 C33 H33A 128.2 . . ?
C34 C33 H33A 128.2 . . ?
N32 C34 C33 109.4(3) . . ?
N32 C34 C35 118.5(3) . . ?
C33 C34 C35 132.1(4) . . ?
O33 C35 O34 118.7(4) . . ?
O33 C35 C34 123.2(4) . . ?
O34 C35 C34 118.1(3) . . ?
Cd3 O1W H1WA 63.1(8) . . ?
Cd3 O1W H1WB 92.9(15) . . ?
H1WA O1W H1WB 103.8(15) . . ?
H2WA O2W H2WB 103.7(13) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.135
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_36
_database_code_depnum_ccdc_archive 'CCDC 1407478'
_audit_update_record             
;
2015-08-25 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'C42 H52 Co4 N6 O39' 
;
_chemical_name_common            'C42 H52 Co4 N6 O39'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C42 H52 Co4 N6 O39'
_chemical_formula_sum            'C42 H52 Co4 N6 O39'
_chemical_formula_weight         1500.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Cmc2(1)
_symmetry_space_group_name_hall  'C 2c -2'

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

_cell_length_a                   25.7987(12)
_cell_length_b                   23.5734(12)
_cell_length_c                   9.7527(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5931.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    77(2)
_cell_measurement_reflns_used    3956
_cell_measurement_theta_min      3.4550
_cell_measurement_theta_max      26.6350

_exptl_crystal_description       chip
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3064
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7518
_exptl_absorpt_correction_T_max  0.9094
_exptl_absorpt_process_details   
;                                                         
CrysAlisPro, Agilent Technologies,                        
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      77(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5502
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5502
_reflns_number_gt                4505
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;                                                                
CrysAlisPro, Agilent Technologies,                               
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)        
;
_computing_cell_refinement       
;                                                                
CrysAlisPro, Agilent Technologies,                               
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)        
;
_computing_data_reduction        
;                                                                
CrysAlisPro, Agilent Technologies,                               
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)        
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0801P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_number_reflns         5502
_refine_ls_number_parameters     421
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.020
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.24119(2) 0.86284(2) 0.52182(7) 0.02969(14) Uani 1 1 d . . .
Co2 Co 0.0000 0.82340(4) 0.93498(9) 0.0295(2) Uani 1 2 d S . .
Co3 Co 0.5000 0.75752(3) 0.74742(9) 0.0299(2) Uani 1 2 d S . .
O11 O 0.30145(14) 0.95487(15) 0.2302(4) 0.0528(10) Uani 1 1 d . . .
O12 O 0.28507(12) 0.91774(13) 0.4389(4) 0.0379(8) Uani 1 1 d . . .
O13 O 0.05710(15) 0.85146(14) 0.0639(4) 0.0524(10) Uani 1 1 d . . .
O14 O 0.05863(13) 0.80178(15) 0.2584(4) 0.0497(9) Uani 1 1 d . . .
O21 O 0.28240(12) 0.80485(13) 0.4443(4) 0.0365(8) Uani 1 1 d D . .
H21A H 0.2996(9) 0.8247(12) 0.388(3) 0.055 Uiso 1 1 d D . .
O22 O 0.29113(16) 0.71134(16) 0.4384(5) 0.0698(13) Uani 1 1 d . . .
O23 O 0.07612(16) 0.71447(15) 0.8759(5) 0.0665(13) Uani 1 1 d . . .
O24 O 0.05889(12) 0.80108(14) 0.7980(3) 0.0439(9) Uani 1 1 d . . .
O31 O 0.19183(13) 0.96362(14) 0.8106(4) 0.0462(9) Uani 1 1 d . . .
O32 O 0.19963(12) 0.91792(12) 0.6109(3) 0.0354(8) Uani 1 1 d . . .
O33 O 0.42665(17) 0.8324(2) 0.9629(5) 0.0830(14) Uani 1 1 d DU . .
H33B H 0.4482(8) 0.8052(9) 0.953(8) 0.124 Uiso 1 1 d D . .
O34 O 0.43916(13) 0.81673(15) 0.7397(4) 0.0491(10) Uani 1 1 d . . .
N11 N 0.20025(15) 0.87035(15) 0.3558(4) 0.0300(9) Uani 1 1 d . . .
N21 N 0.20035(13) 0.80167(14) 0.5955(4) 0.0278(9) Uani 1 1 d . . .
N31 N 0.28519(15) 0.86986(15) 0.6801(4) 0.0311(9) Uani 1 1 d . . .
C11 C 0.2737(2) 0.9286(2) 0.3119(6) 0.0396(13) Uani 1 1 d . . .
C12 C 0.22247(18) 0.90639(19) 0.2678(5) 0.0349(12) Uani 1 1 d . . .
C13 C 0.19929(19) 0.9220(2) 0.1475(5) 0.0386(13) Uani 1 1 d . . .
H13A H 0.2151 0.9482 0.0897 0.046 Uiso 1 1 calc R . .
C14 C 0.1514(2) 0.89822(19) 0.1124(5) 0.0393(13) Uani 1 1 d . . .
H14A H 0.1355 0.9069 0.0295 0.047 Uiso 1 1 calc R . .
C15 C 0.12836(18) 0.86124(17) 0.2051(5) 0.0307(11) Uani 1 1 d . . .
C16 C 0.15441(18) 0.84765(19) 0.3251(5) 0.0327(11) Uani 1 1 d . . .
H16A H 0.1395 0.8220 0.3858 0.039 Uiso 1 1 calc R . .
C17 C 0.07649(19) 0.83592(19) 0.1729(5) 0.0334(12) Uani 1 1 d . . .
C21 C 0.2686(2) 0.7538(2) 0.4761(5) 0.0391(13) Uani 1 1 d . . .
C22 C 0.22120(18) 0.75063(19) 0.5616(4) 0.0295(11) Uani 1 1 d . . .
C23 C 0.19971(18) 0.70055(19) 0.6037(5) 0.0351(12) Uani 1 1 d . . .
H23A H 0.2151 0.6662 0.5804 0.042 Uiso 1 1 calc R . .
C24 C 0.1548(2) 0.70145(19) 0.6813(5) 0.0373(12) Uani 1 1 d . . .
H24A H 0.1398 0.6678 0.7113 0.045 Uiso 1 1 calc R . .
C25 C 0.13243(19) 0.75401(18) 0.7141(5) 0.0312(11) Uani 1 1 d . . .
C26 C 0.15730(17) 0.80307(18) 0.6686(5) 0.0289(11) Uani 1 1 d . . .
H26A H 0.1430 0.8381 0.6907 0.035 Uiso 1 1 calc R . .
C27 C 0.0848(2) 0.7570(2) 0.8027(5) 0.0367(12) Uani 1 1 d . . .
C31 C 0.21569(17) 0.93372(18) 0.7301(5) 0.0328(11) Uani 1 1 d . . .
C32 C 0.26737(17) 0.90894(19) 0.7669(5) 0.0308(11) Uani 1 1 d . . .
C33 C 0.29646(19) 0.9268(2) 0.8795(5) 0.0382(12) Uani 1 1 d . . .
H33A H 0.2837 0.9546 0.9384 0.046 Uiso 1 1 calc R . .
C34 C 0.3433(2) 0.9033(2) 0.9016(5) 0.0406(13) Uani 1 1 d . . .
H34A H 0.3629 0.9141 0.9773 0.049 Uiso 1 1 calc R . .
C35 C 0.36244(19) 0.8625(2) 0.8104(5) 0.0394(13) Uani 1 1 d . . .
C36 C 0.33240(19) 0.84730(19) 0.7016(5) 0.0336(12) Uani 1 1 d . . .
H36A H 0.3449 0.8204 0.6401 0.040 Uiso 1 1 calc R . .
C37 C 0.4139(2) 0.8354(2) 0.8376(6) 0.0474(14) Uani 1 1 d . . .
O1W O 0.0000 0.74036(16) 1.0306(5) 0.0337(11) Uani 1 2 d SD . .
H1WA H 0.0000 0.7232(8) 1.1069(14) 0.051 Uiso 1 2 d SD . .
H1WB H 0.0000 0.7752(4) 1.052(3) 0.051 Uiso 1 2 d SD . .
O2W O 0.0000 0.90406(18) 0.8400(5) 0.0473(14) Uani 1 2 d SD . .
H2WA H 0.0000 0.8795(6) 0.7764(18) 0.071 Uiso 1 2 d SD . .
H2WB H 0.0000 0.9358(5) 0.799(3) 0.071 Uiso 1 2 d SD . .
O3W O 0.5000 0.75567(18) 0.9661(5) 0.0466(14) Uani 1 2 d SD . .
H3WA H 0.5000 0.7881(5) 1.003(3) 0.070 Uiso 1 2 d SD . .
H3WB H 0.5000 0.7320(7) 1.0313(18) 0.070 Uiso 1 2 d SD . .
O4W O 0.08215(19) 0.9815(2) 0.8152(7) 0.103(2) Uani 1 1 d . . .
O5W O 0.5000 0.6395(3) 1.0459(10) 0.120(3) Uani 1 2 d SU . .
O6W O 0.0921(3) 0.9383(3) 0.5277(11) 0.066(2) Uani 0.50 1 d P . .
O7W O 0.0000 1.0332(5) 0.6487(15) 0.101(6) Uani 0.50 2 d SP . .
O8W O 0.1004(5) 0.6029(4) 0.9446(14) 0.115(4) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O21 1.889(3) . ?
Co1 O32 1.895(3) . ?
Co1 O12 1.900(3) . ?
Co1 N31 1.923(4) . ?
Co1 N21 1.925(4) . ?
Co1 N11 1.941(4) . ?
Co2 O13 2.047(4) 1_556 ?
Co2 O13 2.047(4) 4_556 ?
Co2 O24 2.090(3) 4 ?
Co2 O24 2.090(3) . ?
Co2 O2W 2.115(4) . ?
Co2 O1W 2.168(4) . ?
Co2 H1WB 1.61(3) . ?
Co2 H2WA 2.04(2) . ?
Co3 O14 2.062(3) 7_565 ?
Co3 O14 2.062(3) 6_565 ?
Co3 O34 2.102(3) 4_655 ?
Co3 O34 2.102(3) . ?
Co3 O1W 2.115(5) 6_564 ?
Co3 O3W 2.133(5) . ?
O11 C11 1.238(6) . ?
O12 C11 1.298(6) . ?
O13 C17 1.230(6) . ?
O13 Co2 2.047(4) 1_554 ?
O14 C17 1.248(6) . ?
O14 Co3 2.062(3) 6_564 ?
O21 C21 1.293(6) . ?
O21 H21A 0.849(10) . ?
O22 C21 1.214(6) . ?
O23 C27 1.250(6) . ?
O24 C27 1.238(6) . ?
O31 C31 1.221(6) . ?
O32 C31 1.289(6) . ?
O33 C37 1.267(7) . ?
O33 H33B 0.855(10) . ?
O34 C37 1.236(6) . ?
N11 C16 1.332(6) . ?
N11 C12 1.337(6) . ?
N21 C26 1.320(6) . ?
N21 C22 1.359(5) . ?
N31 C32 1.333(6) . ?
N31 C36 1.346(6) . ?
C11 C12 1.484(7) . ?
C12 C13 1.367(7) . ?
C13 C14 1.399(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.390(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.387(7) . ?
C15 C17 1.499(7) . ?
C16 H16A 0.9300 . ?
C21 C22 1.482(7) . ?
C22 C23 1.368(6) . ?
C23 C24 1.383(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.404(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.395(6) . ?
C25 C27 1.503(7) . ?
C26 H26A 0.9300 . ?
C31 C32 1.499(6) . ?
C32 C33 1.395(7) . ?
C33 C34 1.347(7) . ?
C33 H33A 0.9300 . ?
C34 C35 1.399(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.362(7) . ?
C35 C37 1.498(7) . ?
C36 H36A 0.9300 . ?
O1W Co3 2.115(5) 6_565 ?
O1W H1WA 0.847(9) . ?
O1W H1WB 0.848(9) . ?
O2W H2WA 0.848(10) . ?
O2W H2WB 0.846(10) . ?
O3W H3WA 0.844(10) . ?
O3W H3WB 0.846(10) . ?

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
O21 Co1 O32 175.99(15) . . ?
O21 Co1 O12 89.28(14) . . ?
O32 Co1 O12 93.75(14) . . ?
O21 Co1 N31 92.93(16) . . ?
O32 Co1 N31 84.66(15) . . ?
O12 Co1 N31 86.06(16) . . ?
O21 Co1 N21 85.14(14) . . ?
O32 Co1 N21 91.86(14) . . ?
O12 Co1 N21 174.36(15) . . ?
N31 Co1 N21 95.05(16) . . ?
O21 Co1 N11 92.21(16) . . ?
O32 Co1 N11 90.69(15) . . ?
O12 Co1 N11 84.67(15) . . ?
N31 Co1 N11 169.34(15) . . ?
N21 Co1 N11 94.69(15) . . ?
O13 Co2 O13 92.1(2) 1_556 4_556 ?
O13 Co2 O24 175.64(14) 1_556 4 ?
O13 Co2 O24 87.17(15) 4_556 4 ?
O13 Co2 O24 87.17(15) 1_556 . ?
O13 Co2 O24 175.64(14) 4_556 . ?
O24 Co2 O24 93.25(19) 4 . ?
O13 Co2 O2W 88.77(14) 1_556 . ?
O13 Co2 O2W 88.77(14) 4_556 . ?
O24 Co2 O2W 86.93(14) 4 . ?
O24 Co2 O2W 86.93(14) . . ?
O13 Co2 O1W 91.58(13) 1_556 . ?
O13 Co2 O1W 91.58(13) 4_556 . ?
O24 Co2 O1W 92.73(13) 4 . ?
O24 Co2 O1W 92.73(13) . . ?
O2W Co2 O1W 179.50(19) . . ?
O13 Co2 H1WB 78.0(5) 1_556 . ?
O13 Co2 H1WB 78.0(5) 4_556 . ?
O24 Co2 H1WB 106.0(5) 4 . ?
O24 Co2 H1WB 106.0(5) . . ?
O2W Co2 H1WB 160.8(8) . . ?
O1W Co2 H1WB 19.7(7) . . ?
O13 Co2 H2WA 104.9(2) 1_556 . ?
O13 Co2 H2WA 104.9(2) 4_556 . ?
O24 Co2 H2WA 71.2(2) 4 . ?
O24 Co2 H2WA 71.2(2) . . ?
O2W Co2 H2WA 23.5(3) . . ?
O1W Co2 H2WA 156.0(3) . . ?
H1WB Co2 H2WA 175.7(8) . . ?
O14 Co3 O14 94.3(2) 7_565 6_565 ?
O14 Co3 O34 84.51(14) 7_565 4_655 ?
O14 Co3 O34 178.55(16) 6_565 4_655 ?
O14 Co3 O34 178.55(15) 7_565 . ?
O14 Co3 O34 84.51(14) 6_565 . ?
O34 Co3 O34 96.6(2) 4_655 . ?
O14 Co3 O1W 93.91(13) 7_565 6_564 ?
O14 Co3 O1W 93.91(13) 6_565 6_564 ?
O34 Co3 O1W 87.05(13) 4_655 6_564 ?
O34 Co3 O1W 87.05(13) . 6_564 ?
O14 Co3 O3W 86.22(13) 7_565 . ?
O14 Co3 O3W 86.22(13) 6_565 . ?
O34 Co3 O3W 92.83(13) 4_655 . ?
O34 Co3 O3W 92.83(13) . . ?
O1W Co3 O3W 179.82(16) 6_564 . ?
C11 O12 Co1 113.9(3) . . ?
C17 O13 Co2 136.6(3) . 1_554 ?
C17 O14 Co3 132.3(3) . 6_564 ?
C21 O21 Co1 115.0(3) . . ?
C21 O21 H21A 144(2) . . ?
Co1 O21 H21A 99(2) . . ?
C27 O24 Co2 125.5(3) . . ?
C31 O32 Co1 115.4(3) . . ?
C37 O33 H33B 96(5) . . ?
C37 O34 Co3 127.0(4) . . ?
C16 N11 C12 119.5(4) . . ?
C16 N11 Co1 129.3(3) . . ?
C12 N11 Co1 111.1(3) . . ?
C26 N21 C22 119.1(4) . . ?
C26 N21 Co1 130.0(3) . . ?
C22 N21 Co1 110.8(3) . . ?
C32 N31 C36 119.1(4) . . ?
C32 N31 Co1 111.5(3) . . ?
C36 N31 Co1 128.7(3) . . ?
O11 C11 O12 125.5(5) . . ?
O11 C11 C12 120.3(5) . . ?
O12 C11 C12 114.1(4) . . ?
N11 C12 C13 122.3(4) . . ?
N11 C12 C11 114.8(4) . . ?
C13 C12 C11 122.9(4) . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C15 C14 C13 118.1(4) . . ?
C15 C14 H14A 121.0 . . ?
C13 C14 H14A 121.0 . . ?
C16 C15 C14 119.1(4) . . ?
C16 C15 C17 121.2(4) . . ?
C14 C15 C17 119.7(4) . . ?
N11 C16 C15 121.8(4) . . ?
N11 C16 H16A 119.1 . . ?
C15 C16 H16A 119.1 . . ?
O13 C17 O14 128.3(5) . . ?
O13 C17 C15 115.2(4) . . ?
O14 C17 C15 116.5(4) . . ?
O22 C21 O21 124.3(5) . . ?
O22 C21 C22 121.6(5) . . ?
O21 C21 C22 114.1(4) . . ?
N21 C22 C23 122.1(4) . . ?
N21 C22 C21 114.8(4) . . ?
C23 C22 C21 123.1(4) . . ?
C22 C23 C24 119.4(4) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C23 C24 C25 118.9(4) . . ?
C23 C24 H24A 120.6 . . ?
C25 C24 H24A 120.6 . . ?
C26 C25 C24 118.0(4) . . ?
C26 C25 C27 121.3(4) . . ?
C24 C25 C27 120.5(4) . . ?
N21 C26 C25 122.5(4) . . ?
N21 C26 H26A 118.7 . . ?
C25 C26 H26A 118.7 . . ?
O24 C27 O23 126.6(5) . . ?
O24 C27 C25 117.3(4) . . ?
O23 C27 C25 116.0(4) . . ?
O31 C31 O32 125.8(4) . . ?
O31 C31 C32 121.3(5) . . ?
O32 C31 C32 112.9(4) . . ?
N31 C32 C33 121.6(4) . . ?
N31 C32 C31 115.1(4) . . ?
C33 C32 C31 123.3(4) . . ?
C34 C33 C32 118.9(4) . . ?
C34 C33 H33A 120.5 . . ?
C32 C33 H33A 120.5 . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C36 C35 C34 118.3(5) . . ?
C36 C35 C37 122.0(5) . . ?
C34 C35 C37 119.6(5) . . ?
N31 C36 C35 122.2(4) . . ?
N31 C36 H36A 118.9 . . ?
C35 C36 H36A 118.9 . . ?
O34 C37 O33 126.1(5) . . ?
O34 C37 C35 118.8(5) . . ?
O33 C37 C35 115.1(5) . . ?
Co3 O1W Co2 114.12(18) 6_565 . ?
Co3 O1W H1WA 29.9(14) 6_565 . ?
Co2 O1W H1WA 144.0(15) . . ?
Co3 O1W H1WB 74(2) 6_565 . ?
Co2 O1W H1WB 40(2) . . ?
H1WA O1W H1WB 104(2) . . ?
Co2 O2W H2WA 73.0(14) . . ?
Co2 O2W H2WB 178.1(18) . . ?
H2WA O2W H2WB 105.2(19) . . ?
Co3 O3W H3WA 114.1(18) . . ?
Co3 O3W H3WB 140.0(15) . . ?
H3WA O3W H3WB 106(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.088
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.500 0.000 -0.040 362 38 ' '
2 0.000 0.500 -0.040 362 38 ' '
_platon_squeeze_details          
; 
 The molecular formula was calculated and confirmed by the elemental 
 analysis data and thermogravimetric analyses.
;
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
