# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_20170310_JNDX1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1537874'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H64 Co N6 Si4'
_chemical_formula_weight         632.12

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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.480(5)
_cell_length_b                   8.610(2)
_cell_length_c                   26.183(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.388(7)
_cell_angle_gamma                90
_cell_volume                     3929.0(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6018
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.51
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.581
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12078
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.639
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_full        25.006
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             3431
_reflns_number_gt                2924
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0452P)²+14.9620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3431
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1520
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.002
_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
C1 C 0.3873(3) 0.4515(6) 0.3711(2) 0.0598(14) Uani 1 1 d . . . . .
H1A H 0.3541 0.4257 0.3405 0.090 Uiso 1 1 calc R U . . .
H1B H 0.3614 0.5270 0.3918 0.090 Uiso 1 1 calc R U . . .
H1C H 0.3984 0.3571 0.3913 0.090 Uiso 1 1 calc R U . . .
C2 C 0.4454(3) 0.6708(5) 0.3254(2) 0.0594(14) Uani 1 1 d . . . . .
H2A H 0.4934 0.7150 0.3150 0.089 Uiso 1 1 calc R U . . .
H2B H 0.4206 0.7453 0.3471 0.089 Uiso 1 1 calc R U . . .
H2C H 0.4111 0.6483 0.2949 0.089 Uiso 1 1 calc R U . . .
C3 C 0.4623(2) 0.5212(5) 0.35524(15) 0.0389(10) Uani 1 1 d . . . . .
H3 H 0.4968 0.5445 0.3865 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5626(2) 0.3299(4) 0.33608(13) 0.0251(7) Uani 1 1 d . . . . .
C5 C 0.6491(2) 0.1398(5) 0.29796(15) 0.0349(9) Uani 1 1 d . . . . .
H5 H 0.6694 0.1216 0.3342 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7128(3) 0.2069(6) 0.26782(18) 0.0520(12) Uani 1 1 d . . . . .
H6A H 0.6931 0.2249 0.2323 0.078 Uiso 1 1 calc R U . . .
H6B H 0.7557 0.1334 0.2685 0.078 Uiso 1 1 calc R U . . .
H6C H 0.7305 0.3053 0.2833 0.078 Uiso 1 1 calc R U . . .
C7 C 0.6218(3) -0.0131(6) 0.2741(2) 0.0681(16) Uani 1 1 d . . . . .
H7A H 0.5817 -0.0573 0.2940 0.102 Uiso 1 1 calc R U . . .
H7B H 0.6650 -0.0857 0.2742 0.102 Uiso 1 1 calc R U . . .
H7C H 0.6009 0.0048 0.2388 0.102 Uiso 1 1 calc R U . . .
C8 C 0.4981(3) 0.0548(6) 0.3925(2) 0.0662(16) Uani 1 1 d . . . . .
H8A H 0.4586 0.1191 0.3743 0.099 Uiso 1 1 calc R U . . .
H8B H 0.4742 -0.0138 0.4166 0.099 Uiso 1 1 calc R U . . .
H8C H 0.5238 -0.0080 0.3677 0.099 Uiso 1 1 calc R U . . .
C9 C 0.5264(4) 0.2683(7) 0.4845(2) 0.0793(19) Uani 1 1 d . . . . .
H9A H 0.5667 0.3177 0.5070 0.119 Uiso 1 1 calc R U . . .
H9B H 0.5016 0.1865 0.5034 0.119 Uiso 1 1 calc R U . . .
H9C H 0.4881 0.3463 0.4728 0.119 Uiso 1 1 calc R U . . .
C10 C 0.6523(4) 0.0586(7) 0.4525(2) 0.0751(17) Uani 1 1 d . . . . .
H10A H 0.6731 0.0042 0.4238 0.113 Uiso 1 1 calc R U . . .
H10B H 0.6349 -0.0176 0.4769 0.113 Uiso 1 1 calc R U . . .
H10C H 0.6922 0.1243 0.4696 0.113 Uiso 1 1 calc R U . . .
C11 C 0.7710(3) 0.3651(7) 0.4029(2) 0.0714(18) Uani 1 1 d . . . . .
H11A H 0.7750 0.2882 0.4306 0.107 Uiso 1 1 calc R U . . .
H11B H 0.8111 0.4440 0.4093 0.107 Uiso 1 1 calc R U . . .
H11C H 0.7776 0.3134 0.3702 0.107 Uiso 1 1 calc R U . . .
C12 C 0.6641(3) 0.5534(7) 0.46388(19) 0.0588(14) Uani 1 1 d . . . . .
H12A H 0.6138 0.6040 0.4636 0.088 Uiso 1 1 calc R U . . .
H12B H 0.7046 0.6311 0.4705 0.088 Uiso 1 1 calc R U . . .
H12C H 0.6684 0.4742 0.4908 0.088 Uiso 1 1 calc R U . . .
C13 C 0.6697(3) 0.6127(7) 0.3504(2) 0.0652(15) Uani 1 1 d . . . . .
H13A H 0.6679 0.5640 0.3165 0.098 Uiso 1 1 calc R U . . .
H13B H 0.7151 0.6793 0.3551 0.098 Uiso 1 1 calc R U . . .
H13C H 0.6234 0.6755 0.3531 0.098 Uiso 1 1 calc R U . . .
Co1 Co 0.5000 0.33583(8) 0.2500 0.0245(2) Uani 1 2 d S T P . .
N1 N 0.50109(17) 0.4148(4) 0.32236(11) 0.0282(7) Uani 1 1 d . . . . .
N2 N 0.58475(17) 0.2474(4) 0.29713(10) 0.0270(7) Uani 1 1 d . . . . .
N3 N 0.59962(17) 0.3258(4) 0.38663(11) 0.0289(7) Uani 1 1 d . . . . .
Si1 Si 0.56959(7) 0.18191(14) 0.42822(4) 0.0392(3) Uani 1 1 d . . . . .
Si2 Si 0.67450(6) 0.45994(15) 0.40045(4) 0.0368(3) 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
C1 C3 1.528(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.524(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N1 1.459(5) . ?
C3 H3 1.0000 . ?
C4 N2 1.324(4) . ?
C4 N1 1.327(5) . ?
C4 N3 1.428(4) . ?
C5 N2 1.456(5) . ?
C5 C7 1.518(6) . ?
C5 C6 1.526(6) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si1 1.859(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si1 1.862(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si1 1.866(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si2 1.872(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si2 1.867(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si2 1.854(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Co1 N2 2.004(3) . ?
Co1 N2 2.004(3) 2_655 ?
Co1 N1 2.012(3) 2_655 ?
Co1 N1 2.012(3) . ?
Co1 C4 2.430(3) 2_655 ?
N3 Si1 1.756(3) . ?
N3 Si2 1.762(3) . ?

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
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C2 108.0(4) . . ?
N1 C3 C1 111.2(4) . . ?
C2 C3 C1 109.5(4) . . ?
N1 C3 H3 109.4 . . ?
C2 C3 H3 109.4 . . ?
C1 C3 H3 109.4 . . ?
N2 C4 N1 111.4(3) . . ?
N2 C4 N3 124.2(3) . . ?
N1 C4 N3 124.4(3) . . ?
N2 C5 C7 109.1(3) . . ?
N2 C5 C6 110.2(3) . . ?
C7 C5 C6 109.6(4) . . ?
N2 C5 H5 109.3 . . ?
C7 C5 H5 109.3 . . ?
C6 C5 H5 109.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 Co1 N2 135.37(18) . 2_655 ?
N2 Co1 N1 131.42(12) . 2_655 ?
N2 Co1 N1 66.12(12) 2_655 2_655 ?
N2 Co1 N1 66.12(12) . . ?
N2 Co1 N1 131.42(12) 2_655 . ?
N1 Co1 N1 140.49(18) 2_655 . ?
N2 Co1 C4 145.34(11) . 2_655 ?
N2 Co1 C4 33.02(12) 2_655 2_655 ?
N1 Co1 C4 33.10(12) 2_655 2_655 ?
N1 Co1 C4 148.42(12) . 2_655 ?
C4 N1 C3 126.1(3) . . ?
C4 N1 Co1 91.0(2) . . ?
C3 N1 Co1 142.8(2) . . ?
C4 N2 C5 126.9(3) . . ?
C4 N2 Co1 91.4(2) . . ?
C5 N2 Co1 141.7(2) . . ?
C4 N3 Si1 117.1(2) . . ?
C4 N3 Si2 116.8(2) . . ?
Si1 N3 Si2 126.00(17) . . ?
N3 Si1 C8 108.95(18) . . ?
N3 Si1 C9 111.6(2) . . ?
C8 Si1 C9 109.6(3) . . ?
N3 Si1 C10 110.7(2) . . ?
C8 Si1 C10 108.0(3) . . ?
C9 Si1 C10 107.9(3) . . ?
N3 Si2 C13 109.07(19) . . ?
N3 Si2 C12 110.1(2) . . ?
C13 Si2 C12 108.7(3) . . ?
N3 Si2 C11 112.0(2) . . ?
C13 Si2 C11 109.0(3) . . ?
C12 Si2 C11 107.8(2) . . ?

_refine_diff_density_max         0.598
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.077

