# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
V.A.Kawade
A.S.Kumbhar
A.Erxleben
P.Pachfule
R.Banerjee
_publ_contact_author_name        'Avinash S. Kumbhar'
_publ_contact_author_email       askum@chem.unipune.ac.in

data_CBPG
_database_code_depnum_ccdc_archive 'CCDC 808602'
#TrackingRef 'CBPG_revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H56 Cl3 Co N18 O19'
_chemical_formula_weight         1282.38

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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   P-31c

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

_cell_length_a                   18.870(2)
_cell_length_b                   18.870(2)
_cell_length_c                   9.7466(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3005.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19509
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      25.33

_exptl_crystal_description       pyramids
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8226
_exptl_absorpt_correction_T_max  0.8625
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_detector_area_resol_mean 16.1048
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19509
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.74
_diffrn_reflns_theta_max         25.33
_reflns_number_total             1826
_reflns_number_gt                1453
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:0
;

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1036P)^2^+6.8504P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1826
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.1015
_refine_ls_wR_factor_ref         0.2730
_refine_ls_wR_factor_gt          0.2574
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_restrained_S_all      1.273
_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 0.3333 0.6667 0.7500 0.0338(6) Uani 1 6 d S . .
Cl1 Cl 0.6680(4) 0.5815(3) 0.8677(6) 0.0694(13) Uani 0.50 1 d P . .
N1 N 0.4217(3) 0.6699(3) 0.8576(4) 0.0347(10) Uani 1 1 d . . .
C1 C 0.4159(4) 0.6252(4) 0.9660(6) 0.0502(15) Uani 1 1 d . . .
H1 H 0.3644 0.5867 0.9985 0.060 Uiso 1 1 calc R . .
C2 C 0.4841(4) 0.6342(5) 1.0315(8) 0.073(2) Uani 1 1 d . . .
H2 H 0.4785 0.6019 1.1073 0.088 Uiso 1 1 calc R . .
C3 C 0.5617(4) 0.6915(5) 0.9853(7) 0.065(2) Uani 1 1 d . . .
H3 H 0.6083 0.6982 1.0297 0.078 Uiso 1 1 calc R . .
C4 C 0.5680(3) 0.7379(4) 0.8727(6) 0.0419(13) Uani 1 1 d . . .
C5 C 0.4972(3) 0.7260(3) 0.8098(5) 0.0348(11) Uani 1 1 d . . .
C6 C 0.6493(3) 0.8001(4) 0.8136(6) 0.0432(14) Uani 1 1 d . . .
O1W O 0.4095(11) 0.4571(11) 0.8156(17) 0.095(5) Uiso 0.50 1 d P . .
O2W O 0.3333 0.6667 0.2500 0.046(2) Uiso 1 6 d S . .
O6W O 0.950(3) 0.865(3) 0.653(5) 0.115(15) Uiso 0.15 1 d P . .
O8W O 0.4397(16) 0.4848(16) 0.831(3) 0.117(8) Uiso 0.40 1 d P . .
O3W O 0.6752(15) 0.8376(7) 0.2500 0.096(6) Uiso 0.40 2 d SP . .
O4W O 0.399(2) 0.441(2) 0.056(4) 0.105(11) Uiso 0.20 1 d P . .
O5W O 0.576(2) 0.6391(18) 0.367(4) 0.103(12) Uiso 0.35 1 d P . .
O7W O 0.504(3) 0.800(3) 0.186(4) 0.133(14) Uiso 0.20 1 d P . .
N3 N 0.6857(13) 0.7551(13) 0.735(2) 0.054(4) Uani 0.50 1 d P . 1
H3A H 0.6837 0.7112 0.7647 0.065 Uiso 0.50 1 calc PR . 1
N2 N 0.7050(7) 0.8527(7) 0.9093(11) 0.052(3) Uani 0.50 1 d P . 1
H2A H 0.7258 0.8382 0.9743 0.063 Uiso 0.50 1 calc PR . 1
C7 C 0.7216(10) 0.7924(10) 0.6137(16) 0.045(5) Uiso 0.50 1 d P . 1
O1 O 0.7673(9) 0.7788(10) 0.5376(16) 0.084(4) Uani 0.50 1 d P . 1
N2A N 0.6856(9) 0.8765(10) 0.9110(15) 0.058(4) Uiso 0.50 1 d P . 2
H2A1 H 0.6851 0.8745 0.9991 0.070 Uiso 0.50 1 calc PR . 2
N3A N 0.7030(14) 0.7725(13) 0.7974(19) 0.056(5) Uani 0.50 1 d P . 2
H3A1 H 0.7238 0.7585 0.8633 0.067 Uiso 0.50 1 calc PR . 2
C7A C 0.7185(11) 0.7703(9) 0.666(3) 0.052(4) Uani 0.50 1 d P . 2
O1A O 0.7575(9) 0.7431(8) 0.605(2) 0.091(5) Uani 0.50 1 d P . 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0318(7) 0.0318(7) 0.0378(10) 0.000 0.000 0.0159(3)
Cl1 0.077(3) 0.052(2) 0.083(3) -0.0120(17) -0.018(3) 0.035(2)
N1 0.032(2) 0.035(2) 0.039(2) 0.0024(19) 0.0036(17) 0.0191(19)
C1 0.039(3) 0.059(4) 0.047(3) 0.018(3) 0.007(2) 0.020(3)
C2 0.048(4) 0.097(6) 0.062(4) 0.039(4) 0.004(3) 0.027(4)
C3 0.043(3) 0.090(5) 0.058(4) 0.032(4) -0.004(3) 0.032(4)
C4 0.039(3) 0.045(3) 0.046(3) 0.005(2) 0.003(2) 0.024(3)
C5 0.040(3) 0.028(2) 0.038(3) 0.000(2) 0.003(2) 0.019(2)
C6 0.032(3) 0.048(3) 0.050(3) 0.008(3) -0.001(2) 0.020(3)
N3 0.053(12) 0.052(10) 0.073(14) 0.017(9) 0.026(10) 0.038(9)
N2 0.052(7) 0.052(7) 0.042(6) 0.006(5) -0.014(5) 0.018(6)
O1 0.065(8) 0.082(11) 0.101(11) -0.016(8) 0.017(7) 0.034(8)
N3A 0.052(10) 0.059(10) 0.066(12) 0.013(8) 0.011(8) 0.035(8)
C7A 0.059(11) 0.028(7) 0.071(13) -0.009(8) 0.009(9) 0.024(7)
O1A 0.060(7) 0.049(8) 0.165(16) -0.030(8) 0.035(9) 0.029(6)

_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 N1 1.944(4) 5_556 ?
Co1 N1 1.944(4) 2_665 ?
Co1 N1 1.944(4) 6_566 ?
Co1 N1 1.944(4) 3_565 ?
Co1 N1 1.944(4) 4_666 ?
Co1 N1 1.944(4) . ?
N1 C1 1.323(7) . ?
N1 C5 1.364(7) . ?
C1 C2 1.368(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.390(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(8) . ?
C4 C6 1.505(8) . ?
C5 C5 1.443(10) 6_566 ?
C6 N3A 1.36(2) . ?
C6 N2 1.384(12) . ?
C6 N3 1.54(2) . ?
C6 C6 1.547(11) 6_566 ?
C6 N2A 1.569(16) . ?
N3 C7 1.37(2) . ?
N3 H3A 0.8600 . ?
N2 C7 1.33(2) 6_566 ?
N2 H2A 0.8600 . ?
C7 O1 1.26(2) . ?
C7 N2 1.33(2) 6_566 ?
N2A C7A 1.39(2) 6_566 ?
N2A H2A1 0.8600 . ?
N3A C7A 1.32(3) . ?
N3A H3A1 0.8600 . ?
C7A O1A 1.24(2) . ?
C7A N2A 1.39(2) 6_566 ?

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 Co1 N1 84.1(2) 5_556 2_665 ?
N1 Co1 N1 93.65(16) 5_556 6_566 ?
N1 Co1 N1 88.7(2) 2_665 6_566 ?
N1 Co1 N1 88.7(2) 5_556 3_565 ?
N1 Co1 N1 93.65(16) 2_665 3_565 ?
N1 Co1 N1 176.9(2) 6_566 3_565 ?
N1 Co1 N1 93.65(16) 5_556 4_666 ?
N1 Co1 N1 176.9(3) 2_665 4_666 ?
N1 Co1 N1 93.65(16) 6_566 4_666 ?
N1 Co1 N1 84.1(2) 3_565 4_666 ?
N1 Co1 N1 176.9(3) 5_556 . ?
N1 Co1 N1 93.65(16) 2_665 . ?
N1 Co1 N1 84.1(2) 6_566 . ?
N1 Co1 N1 93.65(16) 3_565 . ?
N1 Co1 N1 88.7(2) 4_666 . ?
C1 N1 C5 119.3(5) . . ?
C1 N1 Co1 128.0(4) . . ?
C5 N1 Co1 112.8(3) . . ?
N1 C1 C2 121.4(6) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 120.4(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 118.5(6) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 C6 122.2(5) . . ?
C5 C4 C6 118.9(5) . . ?
N1 C5 C4 121.6(5) . . ?
N1 C5 C5 115.2(3) . 6_566 ?
C4 C5 C5 123.2(3) . 6_566 ?
N3A C6 N2 84.8(10) . . ?
N3A C6 C4 114.2(11) . . ?
N2 C6 C4 114.4(6) . . ?
N2 C6 N3 110.1(10) . . ?
C4 C6 N3 108.8(9) . . ?
N3A C6 C6 111.1(10) . 6_566 ?
N2 C6 C6 109.7(7) . 6_566 ?
C4 C6 C6 117.9(3) . 6_566 ?
N3 C6 C6 93.9(9) . 6_566 ?
N3A C6 N2A 110.9(10) . . ?
C4 C6 N2A 106.9(7) . . ?
N3 C6 N2A 134.4(10) . . ?
C6 C6 N2A 93.7(7) 6_566 . ?
C7 N3 C6 112.8(15) . . ?
C7 N3 H3A 123.6 . . ?
C6 N3 H3A 123.6 . . ?
C7 N2 C6 110.2(11) 6_566 . ?
C7 N2 H2A 124.9 6_566 . ?
C6 N2 H2A 124.9 . . ?
O1 C7 N2 123.3(16) . 6_566 ?
O1 C7 N3 128.2(19) . . ?
N2 C7 N3 108.3(15) 6_566 . ?
C7A N2A C6 110.1(12) 6_566 . ?
C7A N2A H2A1 125.0 6_566 . ?
C6 N2A H2A1 125.0 . . ?
C7A N3A C6 110.1(16) . . ?
C7A N3A H3A1 124.9 . . ?
C6 N3A H3A1 124.9 . . ?
O1A C7A N3A 132(2) . . ?
O1A C7A N2A 118(2) . 6_566 ?
N3A C7A N2A 110.1(16) . 6_566 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.33
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.699
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.120