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

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

data_t
_database_code_depnum_ccdc_archive 'CCDC 977149'
_audit_update_record             
;
2015-12-10 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;
_audit_creation_date             2013-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C40 H48 Cd6 Cl4 N16 O20), 2(H2 O)'
_chemical_formula_sum            'C20 H28 Cd3 Cl2 N8 O12'
_chemical_formula_weight         980.60
_chemical_melting_point          ?
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 0.500 0.500 72 32 ' '
2 0.500 0.000 0.000 72 32 ' '
_platon_squeeze_details          
;
;
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.587(2)
_cell_length_b                   14.232(3)
_cell_length_c                   12.454(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.760(5)
_cell_angle_gamma                90
_cell_volume                     1643.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2976
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.055
_cell_measurement_theta_min      2.407
_shelx_estimated_absorpt_T_max   0.673
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    2.153
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10069
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.650
_diffrn_reflns_theta_min         2.215
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.955
_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                2654
_reflns_number_total             3665
_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, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.184
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3665
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.058
_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)+(0.0595P)²+4.3678P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1377
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H) groups, All O(H,H) groups
2. Restrained distances
 O6-H6A = O6-H6B
 0.82 with sigma of 0.01
 H6A-H6B
 1.46 with sigma of 0.01
3.a Riding coordinates:
 N2(H2), N4(H4), O6(H6A,H6B)
3.b Rotating group:
 O5(H5A,H5B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8)
3.d Idealised Me refined as rotating group:
 C5(H5C,H5D,H5E), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.52415(5) 0.41052(3) 0.80513(4) 0.02909(17) Uani 1 1 d . . . . .
Cd2 Cd 0.5000 0.5000 0.5000 0.0297(2) Uani 1 2 d S T P . .
Cl3 Cl 0.33900(19) 0.41286(12) 0.60640(16) 0.0360(4) Uani 1 1 d . . . . .
O1 O 0.4117(5) 0.2738(4) 0.8469(5) 0.0391(12) Uani 1 1 d . . . . .
O2 O 0.3167(6) 0.4072(3) 0.8821(4) 0.0398(12) Uani 1 1 d . . . . .
O3 O 0.8362(6) 0.0301(3) 0.8168(5) 0.0419(13) Uani 1 1 d . . . . .
O4 O 0.9514(7) 0.0658(4) 0.6886(5) 0.0507(15) Uani 1 1 d . . . . .
O5 O 0.6428(8) 0.4261(4) 0.9962(6) 0.073(2) Uani 1 1 d . . . . .
H5A H 0.6060 0.4722 1.0283 0.110 Uiso 1 1 d GR . . . .
H5B H 0.7348 0.4394 1.0040 0.110 Uiso 1 1 d GR . . . .
N1 N 0.1024(6) 0.1415(4) 0.9809(5) 0.0296(13) Uani 1 1 d . . . . .
N2 N 0.0496(6) 0.2246(4) 1.0093(5) 0.0312(13) Uani 1 1 d . . . . .
H2 H -0.0268 0.2120 1.0323 0.047 Uiso 1 1 d R . . . .
N3 N 0.7056(6) 0.3156(4) 0.7801(5) 0.0338(13) Uani 1 1 d . . . . .
N4 N 0.8084(6) 0.3393(4) 0.7290(5) 0.0298(13) Uani 1 1 d . . . . .
H4 H 0.8435 0.3849 0.6973 0.045 Uiso 1 1 d R . . . .
C1 C 0.3195(7) 0.3175(5) 0.8832(6) 0.0319(15) Uani 1 1 d . . . . .
C2 C 0.2167(7) 0.2648(4) 0.9276(5) 0.0257(14) Uani 1 1 d . . . . .
C3 C 0.2041(7) 0.1660(5) 0.9325(6) 0.0320(16) Uani 1 1 d . . . . .
H3 H 0.2604 0.1237 0.9050 0.038 Uiso 1 1 calc R . . . .
C4 C 0.1131(7) 0.2997(4) 0.9774(6) 0.0264(14) Uani 1 1 d . . . . .
C5 C 0.0713(9) 0.3969(5) 0.9982(8) 0.048(2) Uani 1 1 d . . . . .
H5C H -0.0200 0.3961 1.0166 0.072 Uiso 1 1 calc GR . . . .
H5D H 0.0637 0.4342 0.9327 0.072 Uiso 1 1 calc GR . . . .
H5E H 0.1431 0.4236 1.0587 0.072 Uiso 1 1 calc GR . . . .
C6 C 0.8769(8) 0.0873(5) 0.7549(6) 0.0358(17) Uani 1 1 d . . . . .
C7 C 0.8315(7) 0.1882(5) 0.7565(6) 0.0299(15) Uani 1 1 d . . . . .
C8 C 0.7224(8) 0.2234(5) 0.7986(6) 0.0326(16) Uani 1 1 d . . . . .
H8 H 0.6677 0.1875 0.8352 0.039 Uiso 1 1 calc R . . . .
C9 C 0.8877(7) 0.2644(5) 0.7114(6) 0.0305(15) Uani 1 1 d . . . . .
C10 C 1.0069(8) 0.2756(6) 0.6565(7) 0.0415(18) Uani 1 1 d . . . . .
H10A H 0.9737 0.2582 0.5797 0.062 Uiso 1 1 calc GR . . . .
H10B H 1.0861 0.2359 0.6923 0.062 Uiso 1 1 calc GR . . . .
H10C H 1.0381 0.3399 0.6619 0.062 Uiso 1 1 calc GR . . . .
O6 O 0.3628(10) 0.1695(9) 0.6474(10) 0.171(6) Uani 1 1 d D . . . .
H6A H 0.3797 0.2054 0.7039 0.256 Uiso 1 1 d DR . . . .
H6B H 0.3267 0.1189 0.6646 0.256 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 Cl3 2.653(2) . ?
Cd1 O1 2.346(5) . ?
Cd1 O2 2.418(5) . ?
Cd1 O4 2.221(5) 2_656 ?
Cd1 O5 2.372(7) . ?
Cd1 N3 2.286(6) . ?
Cd1 C1 2.742(7) . ?
Cd2 Cl3 2.5920(18) . ?
Cd2 Cl3 2.5920(18) 3_666 ?
Cd2 O3 2.455(5) 2_656 ?
Cd2 O3 2.455(5) 4_565 ?
Cd2 N1 2.280(5) 4_665 ?
Cd2 N1 2.280(5) 2_556 ?
O1 C1 1.255(9) . ?
O2 C1 1.278(8) . ?
O3 Cd2 2.455(5) 2_646 ?
O3 C6 1.251(9) . ?
O4 Cd1 2.221(5) 2_646 ?
O4 C6 1.260(9) . ?
O5 H5A 0.8866 . ?
O5 H5B 0.8835 . ?
N1 Cd2 2.280(5) 2_546 ?
N1 N2 1.368(8) . ?
N1 C3 1.317(9) . ?
N2 H2 0.8701 . ?
N2 C4 1.339(8) . ?
N3 N4 1.345(8) . ?
N3 C8 1.335(8) . ?
N4 H4 0.8699 . ?
N4 C9 1.360(8) . ?
C1 C2 1.455(9) . ?
C2 C3 1.413(9) . ?
C2 C4 1.390(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.482(9) . ?
C5 H5C 0.9600 . ?
C5 H5D 0.9600 . ?
C5 H5E 0.9600 . ?
C6 C7 1.501(9) . ?
C7 C8 1.378(10) . ?
C7 C9 1.391(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.482(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O6 H6A 0.8502 . ?
O6 H6B 0.8499 . ?

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
Cl3 Cd1 C1 88.14(15) . . ?
O1 Cd1 Cl3 88.91(14) . . ?
O1 Cd1 O2 54.91(17) . . ?
O1 Cd1 O5 89.1(2) . . ?
O1 Cd1 C1 27.15(19) . . ?
O2 Cd1 Cl3 86.99(14) . . ?
O2 Cd1 C1 27.77(19) . . ?
O4 Cd1 Cl3 93.44(16) 2_656 . ?
O4 Cd1 O1 150.2(2) 2_656 . ?
O4 Cd1 O2 95.5(2) 2_656 . ?
O4 Cd1 O5 81.5(2) 2_656 . ?
O4 Cd1 N3 121.1(2) 2_656 . ?
O4 Cd1 C1 123.1(2) 2_656 . ?
O5 Cd1 Cl3 166.1(2) . . ?
O5 Cd1 O2 80.6(2) . . ?
O5 Cd1 C1 83.9(2) . . ?
N3 Cd1 Cl3 103.41(16) . . ?
N3 Cd1 O1 87.05(19) . . ?
N3 Cd1 O2 140.69(19) . . ?
N3 Cd1 O5 90.3(2) . . ?
N3 Cd1 C1 113.6(2) . . ?
Cl3 Cd2 Cl3 180.00(7) . 3_666 ?
O3 Cd2 Cl3 86.07(14) 2_656 . ?
O3 Cd2 Cl3 93.93(14) 4_565 . ?
O3 Cd2 Cl3 93.93(14) 2_656 3_666 ?
O3 Cd2 Cl3 86.07(14) 4_565 3_666 ?
O3 Cd2 O3 180.0 4_565 2_656 ?
N1 Cd2 Cl3 92.34(16) 4_665 3_666 ?
N1 Cd2 Cl3 87.66(16) 2_556 3_666 ?
N1 Cd2 Cl3 87.66(16) 4_665 . ?
N1 Cd2 Cl3 92.34(16) 2_556 . ?
N1 Cd2 O3 93.47(19) 2_556 4_565 ?
N1 Cd2 O3 86.53(19) 4_665 4_565 ?
N1 Cd2 O3 86.53(19) 2_556 2_656 ?
N1 Cd2 O3 93.47(19) 4_665 2_656 ?
N1 Cd2 N1 180.0 4_665 2_556 ?
Cd2 Cl3 Cd1 97.98(6) . . ?
C1 O1 Cd1 94.3(4) . . ?
C1 O2 Cd1 90.3(4) . . ?
C6 O3 Cd2 117.4(4) . 2_646 ?
C6 O4 Cd1 106.9(5) . 2_646 ?
Cd1 O5 H5A 112.2 . . ?
Cd1 O5 H5B 109.9 . . ?
H5A O5 H5B 106.9 . . ?
N2 N1 Cd2 122.6(4) . 2_546 ?
C3 N1 Cd2 132.1(5) . 2_546 ?
C3 N1 N2 104.8(5) . . ?
N1 N2 H2 107.7 . . ?
C4 N2 N1 112.7(5) . . ?
C4 N2 H2 138.4 . . ?
N4 N3 Cd1 126.2(4) . . ?
C8 N3 Cd1 128.4(5) . . ?
C8 N3 N4 104.9(5) . . ?
N3 N4 H4 144.8 . . ?
N3 N4 C9 112.7(6) . . ?
C9 N4 H4 102.3 . . ?
O1 C1 Cd1 58.6(3) . . ?
O1 C1 O2 120.4(6) . . ?
O1 C1 C2 119.3(6) . . ?
O2 C1 Cd1 61.9(3) . . ?
O2 C1 C2 120.3(6) . . ?
C2 C1 Cd1 177.0(5) . . ?
C3 C2 C1 127.0(6) . . ?
C4 C2 C1 128.0(6) . . ?
C4 C2 C3 104.9(5) . . ?
N1 C3 C2 111.3(6) . . ?
N1 C3 H3 124.3 . . ?
C2 C3 H3 124.3 . . ?
N2 C4 C2 106.2(5) . . ?
N2 C4 C5 122.0(6) . . ?
C2 C4 C5 131.9(6) . . ?
C4 C5 H5C 109.5 . . ?
C4 C5 H5D 109.5 . . ?
C4 C5 H5E 109.5 . . ?
H5C C5 H5D 109.5 . . ?
H5C C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
O3 C6 O4 124.3(7) . . ?
O3 C6 C7 118.5(7) . . ?
O4 C6 C7 117.1(7) . . ?
C8 C7 C6 127.1(7) . . ?
C8 C7 C9 106.2(6) . . ?
C9 C7 C6 126.6(7) . . ?
N3 C8 C7 111.2(6) . . ?
N3 C8 H8 124.4 . . ?
C7 C8 H8 124.4 . . ?
N4 C9 C7 104.9(6) . . ?
N4 C9 C10 121.2(6) . . ?
C7 C9 C10 133.9(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H6A O6 H6B 107.7 . . ?

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 1.7(7) . . . . ?
Cd1 O1 C1 C2 -177.6(6) . . . . ?
Cd1 O2 C1 O1 -1.7(7) . . . . ?
Cd1 O2 C1 C2 177.7(6) . . . . ?
Cd1 O4 C6 O3 4.7(9) 2_646 . . . ?
Cd1 O4 C6 C7 -173.5(5) 2_646 . . . ?
Cd1 N3 N4 C9 -170.3(5) . . . . ?
Cd1 N3 C8 C7 169.9(5) . . . . ?
Cd2 O3 C6 O4 87.8(8) 2_646 . . . ?
Cd2 O3 C6 C7 -93.9(7) 2_646 . . . ?
Cd2 N1 N2 C4 -171.4(4) 2_546 . . . ?
Cd2 N1 C3 C2 171.1(5) 2_546 . . . ?
O1 C1 C2 C3 -2.0(11) . . . . ?
O1 C1 C2 C4 175.7(7) . . . . ?
O2 C1 C2 C3 178.6(7) . . . . ?
O2 C1 C2 C4 -3.7(11) . . . . ?
O3 C6 C7 C8 -16.4(11) . . . . ?
O3 C6 C7 C9 166.4(7) . . . . ?
O4 C6 C7 C8 162.0(7) . . . . ?
O4 C6 C7 C9 -15.2(10) . . . . ?
N1 N2 C4 C2 -1.6(8) . . . . ?
N1 N2 C4 C5 179.1(7) . . . . ?
N2 N1 C3 C2 -0.8(8) . . . . ?
N3 N4 C9 C7 -0.9(8) . . . . ?
N3 N4 C9 C10 -179.8(6) . . . . ?
N4 N3 C8 C7 -2.0(8) . . . . ?
C1 C2 C3 N1 178.1(6) . . . . ?
C1 C2 C4 N2 -177.2(6) . . . . ?
C1 C2 C4 C5 2.0(13) . . . . ?
C3 N1 N2 C4 1.6(8) . . . . ?
C3 C2 C4 N2 1.0(7) . . . . ?
C3 C2 C4 C5 -179.8(8) . . . . ?
C4 C2 C3 N1 -0.1(8) . . . . ?
C6 C7 C8 N3 -176.1(6) . . . . ?
C6 C7 C9 N4 177.3(6) . . . . ?
C6 C7 C9 C10 -4.0(12) . . . . ?
C8 N3 N4 C9 1.8(8) . . . . ?
C8 C7 C9 N4 -0.3(7) . . . . ?
C8 C7 C9 C10 178.3(8) . . . . ?
C9 C7 C8 N3 1.5(8) . . . . ?

####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 1003671'
_audit_update_record             
;
2015-12-10 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;
_audit_creation_date             2014-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C10 H18 Cd N4 O8'
_chemical_formula_sum            'C10 H18 Cd N4 O8'
_chemical_formula_weight         434.68
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.2694(10)
_cell_length_b                   7.2818(11)
_cell_length_c                   8.2989(12)
_cell_angle_alpha                111.267(3)
_cell_angle_beta                 109.883(3)
_cell_angle_gamma                91.968(3)
_cell_volume                     378.69(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.85
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  0.7070
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             218
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2168
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         3.03
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                1355
_reflns_number_total             1369
_reflns_threshold_expression     >2sigma(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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1369
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0665P)²+0.2865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.0982
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H3B-O3 = H3A-O3
 0.86 with sigma of 0.02
 H3A-H3B
 1.46 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Rotating group:
 O4(H4D,H4E)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1)
4.c Idealised Me refined as rotating group:
 C4(H4B,H4C,H4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.0000 0.0000 0.0000 0.0292(2) Uani 1 2 d . . S T
O1 O 0.9007(5) 0.3582(5) 0.7328(5) 0.0411(8) Uani 1 1 d . . . .
O2 O 0.8958(5) 0.2155(6) 0.4463(5) 0.0475(9) Uani 1 1 d . . . .
O3 O 0.1612(5) 0.1294(6) -0.1441(5) 0.0451(8) Uani 1 1 d . . D .
N1 N 0.2769(5) 0.1302(6) 0.2725(5) 0.0346(8) Uani 1 1 d . . . .
N2 N 0.2793(5) 0.2275(6) 0.4466(5) 0.0317(8) Uani 1 1 d . . . .
H2 H 0.1738 0.2441 0.4712 0.038 Uiso 1 1 calc . . R .
C1 C 0.4658(6) 0.1365(7) 0.2941(6) 0.0333(9) Uani 1 1 d . . . .
H1 H 0.5100 0.0806 0.1970 0.040 Uiso 1 1 calc . . R .
C2 C 0.5908(6) 0.2380(6) 0.4817(6) 0.0266(8) Uani 1 1 d . . . .
C3 C 0.4633(6) 0.2946(6) 0.5760(6) 0.0279(8) Uani 1 1 d . . . .
C4 C 0.4997(8) 0.4067(8) 0.7763(7) 0.0433(11) Uani 1 1 d . . . .
H4B H 0.3761 0.4333 0.7896 0.065 Uiso 1 1 calc . . GR .
H4C H 0.5888 0.5311 0.8238 0.065 Uiso 1 1 calc . . GR .
H4A H 0.5580 0.3283 0.8453 0.065 Uiso 1 1 calc . . GR .
C5 C 0.8106(6) 0.2739(6) 0.5591(6) 0.0298(9) Uani 1 1 d . . . .
H3A H 0.105(15) 0.228(10) -0.153(11) 0.13(4) Uiso 1 1 d . . D .
H3B H 0.160(10) 0.038(7) -0.245(6) 0.060(19) Uiso 1 1 d . . D .
O4 O 0.1371(7) -0.2781(6) -0.1013(10) 0.094(2) Uani 1 1 d . . . U
H4D H 0.1603 -0.2900 -0.2032 0.141 Uiso 1 1 d . . GR .
H4E H 0.0561 -0.3899 -0.1304 0.141 Uiso 1 1 d . . GR .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.320(4) . ?
Cd1 O3 2.320(4) 2 ?
Cd1 N1 2.298(4) . ?
Cd1 N1 2.298(4) 2 ?
Cd1 O4 2.297(4) . ?
Cd1 O4 2.297(4) 2 ?
O1 C5 1.254(6) . ?
O2 C5 1.250(6) . ?
O3 H3A 0.85(2) . ?
O3 H3B 0.86(2) . ?
N1 N2 1.352(5) . ?
N1 C1 1.320(6) . ?
N2 H2 0.8600 . ?
N2 C3 1.334(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(6) . ?
C2 C3 1.388(6) . ?
C2 C5 1.479(6) . ?
C3 C4 1.484(6) . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 H4A 0.9600 . ?
O4 H4D 0.8924 . ?
O4 H4E 0.8918 . ?

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 O3 180.0 . 2 ?
N1 Cd1 O3 90.00(14) 2 2 ?
N1 Cd1 O3 90.00(14) . 2 ?
N1 Cd1 O3 90.00(14) 2 . ?
N1 Cd1 O3 90.00(14) . . ?
N1 Cd1 N1 180.0 . 2 ?
O4 Cd1 O3 85.0(2) . . ?
O4 Cd1 O3 95.0(2) 2 . ?
O4 Cd1 O3 85.0(2) 2 2 ?
O4 Cd1 O3 95.0(2) . 2 ?
O4 Cd1 N1 90.57(16) . 2 ?
O4 Cd1 N1 89.43(16) 2 2 ?
O4 Cd1 N1 89.43(16) . . ?
O4 Cd1 N1 90.57(16) 2 . ?
O4 Cd1 O4 180.0 2 . ?
Cd1 O3 H3A 104(7) . . ?
Cd1 O3 H3B 111(5) . . ?
H3A O3 H3B 118(4) . . ?
N2 N1 Cd1 126.4(3) . . ?
C1 N1 Cd1 128.5(3) . . ?
C1 N1 N2 105.1(4) . . ?
N1 N2 H2 123.7 . . ?
C3 N2 N1 112.6(3) . . ?
C3 N2 H2 123.7 . . ?
N1 C1 H1 124.4 . . ?
N1 C1 C2 111.2(4) . . ?
C2 C1 H1 124.4 . . ?
C1 C2 C5 126.6(4) . . ?
C3 C2 C1 104.9(4) . . ?
C3 C2 C5 128.5(4) . . ?
N2 C3 C2 106.2(4) . . ?
N2 C3 C4 121.4(4) . . ?
C2 C3 C4 132.4(4) . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H4B C4 H4A 109.5 . . ?
H4C C4 H4A 109.5 . . ?
O1 C5 C2 118.6(4) . . ?
O2 C5 O1 123.8(4) . . ?
O2 C5 C2 117.6(4) . . ?
Cd1 O4 H4D 111.7 . . ?
Cd1 O4 H4E 111.2 . . ?
H4D O4 H4E 107.1 . . ?

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 N1 N2 C3 -176.8(3) . . . . ?
Cd1 N1 C1 C2 176.7(3) . . . . ?
O3 Cd1 N1 N2 136.2(4) . . . . ?
O3 Cd1 N1 N2 -43.8(4) 2 . . . ?
O3 Cd1 N1 C1 -40.0(4) . . . . ?
O3 Cd1 N1 C1 140.0(4) 2 . . . ?
N1 Cd1 N1 N2 154(3) 2 . . . ?
N1 Cd1 N1 C1 -23(3) 2 . . . ?
N1 N2 C3 C2 -0.1(5) . . . . ?
N1 N2 C3 C4 179.6(4) . . . . ?
N1 C1 C2 C3 0.1(5) . . . . ?
N1 C1 C2 C5 179.7(4) . . . . ?
N2 N1 C1 C2 -0.1(5) . . . . ?
C1 N1 N2 C3 0.1(5) . . . . ?
C1 C2 C3 N2 0.0(5) . . . . ?
C1 C2 C3 C4 -179.7(5) . . . . ?
C1 C2 C5 O1 -176.0(4) . . . . ?
C1 C2 C5 O2 3.1(7) . . . . ?
C3 C2 C5 O1 3.5(7) . . . . ?
C3 C2 C5 O2 -177.4(4) . . . . ?
C5 C2 C3 N2 -179.6(4) . . . . ?
C5 C2 C3 C4 0.7(8) . . . . ?
O4 Cd1 N1 N2 41.2(4) 2 . . . ?
O4 Cd1 N1 N2 -138.8(4) . . . . ?
O4 Cd1 N1 C1 -135.0(5) 2 . . . ?
O4 Cd1 N1 C1 45.0(5) . . . . ?

####################################################################### 
# 
# 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_lqco1
_database_code_depnum_ccdc_archive 'CCDC 1003672'
_audit_update_record             
;
2015-12-10 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H30 Cl2 Co N6 O8'
_chemical_formula_weight         564.29

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'
Cl Cl 0.1484 0.1585 '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           Monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'


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

_cell_length_a                   8.231(4)
_cell_length_b                   16.953(8)
_cell_length_c                   9.447(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.817(9)
_cell_angle_gamma                90.00
_cell_volume                     1299.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2120
_cell_measurement_theta_max      27.113
_cell_measurement_theta_min      2.496



_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             586
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7279
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         26.02
_reflns_number_total             2547
_reflns_number_gt                1824
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1240P)²+2.5000P] 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_number_reflns         2547
_refine_ls_number_parameters     158
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.2273
_refine_ls_wR_factor_gt          0.1815
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_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 0.5000 0.5000 1.0000 0.0258(3) Uani 1 2 d S . .
O1 O 0.0536(6) 0.6081(4) 0.3747(4) 0.0595(15) Uani 1 1 d D . .
O2 O 0.2829(7) 0.5414(4) 0.3601(4) 0.0661(17) Uani 1 1 d . . .
O3 O 0.2963(5) 0.4712(3) 1.0948(4) 0.0409(10) Uani 1 1 d . . .
H1W H 0.015(5) 0.597(3) 0.282(2) 0.049 Uiso 1 1 d D . .
H3A H 0.2025 0.4327 1.0398 0.061 Uiso 1 1 d R . .
H3B H 0.2063 0.5078 1.0988 0.061 Uiso 1 1 d R . .
O4 O 0.4839(5) 0.6129(3) 1.0871(5) 0.0419(10) Uani 1 1 d . . .
N1 N 0.3388(6) 0.5368(3) 0.8113(4) 0.0326(11) Uani 1 1 d . . .
N2 N 0.1944(6) 0.5758(3) 0.8118(4) 0.0315(11) Uani 1 1 d . . .
H2A H 0.1568 0.5871 0.8889 0.038 Uiso 1 1 calc R . .
N3 N 0.5452(7) 0.7078(3) 1.2517(6) 0.0454(14) Uani 1 1 d . . .
C1 C 0.1180(7) 0.5944(4) 0.6819(6) 0.0321(13) Uani 1 1 d . . .
C2 C 0.2146(7) 0.5660(4) 0.5882(5) 0.0331(13) Uani 1 1 d . . .
C3 C 0.3491(8) 0.5309(4) 0.6730(5) 0.0347(13) Uani 1 1 d . . .
H3 H 0.4352 0.5065 0.6377 0.042 Uiso 1 1 calc R . .
C4 C -0.0409(9) 0.6390(5) 0.6588(7) 0.055(2) Uani 1 1 d . . .
H4A H -0.1267 0.6063 0.6078 0.083 Uiso 1 1 calc R . .
H4B H -0.0297 0.6856 0.6037 0.083 Uiso 1 1 calc R . .
H4C H -0.0683 0.6535 0.7500 0.083 Uiso 1 1 calc R . .
C5 C 0.1873(7) 0.5708(4) 0.4318(6) 0.0374(14) Uani 1 1 d . . .
C6 C 0.5823(9) 0.6468(4) 1.1770(7) 0.0412(15) Uani 1 1 d . . .
H6 H 0.6905 0.6286 1.1942 0.049 Uiso 1 1 calc R . .
C7 C 0.3809(12) 0.7383(6) 1.2336(13) 0.090(3) Uani 1 1 d . . .
H7A H 0.3614 0.7717 1.1504 0.135 Uiso 1 1 calc R . .
H7B H 0.3673 0.7683 1.3170 0.135 Uiso 1 1 calc R . .
H7C H 0.3037 0.6954 1.2214 0.135 Uiso 1 1 calc R . .
C8 C 0.6710(12) 0.7456(6) 1.3561(9) 0.074(3) Uani 1 1 d . . .
H8A H 0.7717 0.7160 1.3650 0.112 Uiso 1 1 calc R . .
H8B H 0.6351 0.7476 1.4475 0.112 Uiso 1 1 calc R . .
H8C H 0.6896 0.7982 1.3248 0.112 Uiso 1 1 calc R . .
Cl1 Cl 0.00858(19) 0.37176(10) 0.94281(14) 0.0428(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.089(4) 3_667 ?
Co1 O3 2.089(4) . ?
Co1 O4 2.096(4) . ?
Co1 O4 2.096(4) 3_667 ?
Co1 N1 2.126(5) . ?
Co1 N1 2.126(5) 3_667 ?
O1 C5 1.304(7) . ?
O1 H1W 0.897(19) . ?
O2 C5 1.229(7) . ?
O3 H3A 1.0751 . ?
O3 H3B 0.9718 . ?
O4 C6 1.214(8) . ?
N1 C3 1.328(7) . ?
N1 N2 1.361(6) . ?
N2 C1 1.319(7) . ?
N2 H2A 0.8600 . ?
N3 C6 1.317(8) . ?
N3 C7 1.431(11) . ?
N3 C8 1.452(10) . ?
C1 C2 1.374(7) . ?
C1 C4 1.494(9) . ?
C2 C3 1.385(9) . ?
C2 C5 1.459(7) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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 Co1 O3 180.000(1) 3_667 . ?
O3 Co1 O4 93.70(18) 3_667 . ?
O3 Co1 O4 86.30(18) . . ?
O3 Co1 O4 86.30(18) 3_667 3_667 ?
O3 Co1 O4 93.70(18) . 3_667 ?
O4 Co1 O4 180.000(1) . 3_667 ?
O3 Co1 N1 90.23(18) 3_667 . ?
O3 Co1 N1 89.77(18) . . ?
O4 Co1 N1 89.37(18) . . ?
O4 Co1 N1 90.63(18) 3_667 . ?
O3 Co1 N1 89.77(18) 3_667 3_667 ?
O3 Co1 N1 90.23(18) . 3_667 ?
O4 Co1 N1 90.63(18) . 3_667 ?
O4 Co1 N1 89.37(18) 3_667 3_667 ?
N1 Co1 N1 180.000(1) . 3_667 ?
C5 O1 H1W 116(3) . . ?
Co1 O3 H3A 119.8 . . ?
Co1 O3 H3B 122.7 . . ?
H3A O3 H3B 85.3 . . ?
C6 O4 Co1 128.9(4) . . ?
C3 N1 N2 104.0(4) . . ?
C3 N1 Co1 131.9(4) . . ?
N2 N1 Co1 124.1(3) . . ?
C1 N2 N1 113.0(4) . . ?
C1 N2 H2A 123.5 . . ?
N1 N2 H2A 123.5 . . ?
C6 N3 C7 121.4(7) . . ?
C6 N3 C8 120.4(6) . . ?
C7 N3 C8 118.2(7) . . ?
N2 C1 C2 106.2(5) . . ?
N2 C1 C4 121.6(5) . . ?
C2 C1 C4 132.2(5) . . ?
C1 C2 C3 105.8(5) . . ?
C1 C2 C5 128.8(5) . . ?
C3 C2 C5 125.4(5) . . ?
N1 C3 C2 110.9(5) . . ?
N1 C3 H3 124.5 . . ?
C2 C3 H3 124.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 O1 123.0(5) . . ?
O2 C5 C2 122.2(5) . . ?
O1 C5 C2 114.8(5) . . ?
O4 C6 N3 123.9(6) . . ?
O4 C6 H6 118.0 . . ?
N3 C6 H6 118.0 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
O3 Co1 O4 C6 -64.1(5) 3_667 . . . ?
O3 Co1 O4 C6 115.9(5) . . . . ?
O4 Co1 O4 C6 112(100) 3_667 . . . ?
N1 Co1 O4 C6 -154.2(5) . . . . ?
N1 Co1 O4 C6 25.8(5) 3_667 . . . ?
O3 Co1 N1 C3 36.6(6) 3_667 . . . ?
O3 Co1 N1 C3 -143.4(6) . . . . ?
O4 Co1 N1 C3 130.3(6) . . . . ?
O4 Co1 N1 C3 -49.7(6) 3_667 . . . ?
N1 Co1 N1 C3 -109(100) 3_667 . . . ?
O3 Co1 N1 N2 -141.8(5) 3_667 . . . ?
O3 Co1 N1 N2 38.2(5) . . . . ?
O4 Co1 N1 N2 -48.1(5) . . . . ?
O4 Co1 N1 N2 131.9(5) 3_667 . . . ?
N1 Co1 N1 N2 72(100) 3_667 . . . ?
C3 N1 N2 C1 -0.7(7) . . . . ?
Co1 N1 N2 C1 178.1(4) . . . . ?
N1 N2 C1 C2 0.6(7) . . . . ?
N1 N2 C1 C4 -178.7(6) . . . . ?
N2 C1 C2 C3 -0.3(7) . . . . ?
C4 C1 C2 C3 178.9(7) . . . . ?
N2 C1 C2 C5 -179.8(6) . . . . ?
C4 C1 C2 C5 -0.6(12) . . . . ?
N2 N1 C3 C2 0.4(7) . . . . ?
Co1 N1 C3 C2 -178.2(4) . . . . ?
C1 C2 C3 N1 -0.1(7) . . . . ?
C5 C2 C3 N1 179.4(6) . . . . ?
C1 C2 C5 O2 -178.7(7) . . . . ?
C3 C2 C5 O2 1.9(11) . . . . ?
C1 C2 C5 O1 0.9(10) . . . . ?
C3 C2 C5 O1 -178.5(6) . . . . ?
Co1 O4 C6 N3 -161.6(5) . . . . ?
C7 N3 C6 O4 1.3(11) . . . . ?
C8 N3 C6 O4 -179.2(7) . . . . ?

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
O1 H1W Cl1 0.897(19) 2.17(3) 2.975(4) 149(4) 3_566
O3 H3A Cl1 1.08 1.99 3.058(5) 172.7 .
O3 H3B Cl1 0.97 2.69 3.634(5) 165.2 3_567
N2 H2A Cl1 0.86 2.37 3.206(4) 164.9 3_567

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.189
