# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_anen03
_database_code_depnum_ccdc_archive 'CCDC 1863894'
_audit_update_record             
;
2018-08-25 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H42 Co N2 Si2'
_chemical_formula_weight         413.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1876(8)
_cell_length_b                   11.4336(9)
_cell_length_c                   11.5040(9)
_cell_angle_alpha                114.154(8)
_cell_angle_beta                 91.303(6)
_cell_angle_gamma                94.570(6)
_cell_volume                     1216.52(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22617
_cell_measurement_theta_min      4.2080
_cell_measurement_theta_max      76.0310

_exptl_crystal_description       irregular
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             450
_exptl_absorpt_coefficient_mu    6.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49990
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.22
_diffrn_reflns_theta_max         76.33
_reflns_number_total             5078
_reflns_number_gt                4912
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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)+(0.0343P)²+0.7309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5078
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Co Co 0.67475(3) 0.35675(3) 0.60387(2) 0.02020(8) Uani 1 1 d . . .
Si1 Si 0.84712(5) 0.24660(5) 0.33326(4) 0.02256(11) Uani 1 1 d . . .
Si2 Si 0.66250(5) 0.66300(5) 0.82365(5) 0.02413(11) Uani 1 1 d . . .
N1 N 0.47896(13) 0.19785(13) 0.69783(13) 0.0184(3) Uani 1 1 d . . .
N2 N 0.67519(13) 0.21493(13) 0.78038(13) 0.0186(3) Uani 1 1 d . . .
C1 C 0.60297(15) 0.25537(16) 0.70478(15) 0.0183(3) Uani 1 1 d . . .
C2 C 0.47477(17) 0.12189(17) 0.76635(16) 0.0229(3) Uani 1 1 d . . .
H2 H 0.3999 0.0715 0.7748 0.027 Uiso 1 1 calc R . .
C3 C 0.59739(17) 0.13360(17) 0.81836(16) 0.0226(3) Uani 1 1 d . . .
H3 H 0.6253 0.0935 0.8713 0.027 Uiso 1 1 calc R . .
C4 C 0.36081(16) 0.20734(17) 0.62335(16) 0.0225(3) Uani 1 1 d . . .
C5 C 0.3826(2) 0.3201(2) 0.5877(3) 0.0480(6) Uani 1 1 d . . .
H5A H 0.4046 0.3992 0.6651 0.072 Uiso 1 1 calc R . .
H5B H 0.3020 0.3277 0.5442 0.072 Uiso 1 1 calc R . .
H5C H 0.4553 0.3066 0.5307 0.072 Uiso 1 1 calc R . .
C6 C 0.3398(3) 0.0871(3) 0.5020(3) 0.0799(12) Uani 1 1 d . . .
H6A H 0.4186 0.0782 0.4528 0.120 Uiso 1 1 calc R . .
H6B H 0.2636 0.0923 0.4515 0.120 Uiso 1 1 calc R . .
H6C H 0.3237 0.0122 0.5225 0.120 Uiso 1 1 calc R . .
C7 C 0.2449(2) 0.2259(5) 0.7053(3) 0.0962(16) Uani 1 1 d . . .
H7A H 0.2232 0.1482 0.7200 0.144 Uiso 1 1 calc R . .
H7B H 0.1689 0.2419 0.6620 0.144 Uiso 1 1 calc R . .
H7C H 0.2670 0.2996 0.7872 0.144 Uiso 1 1 calc R . .
C8 C 0.81621(16) 0.25739(17) 0.82708(16) 0.0216(3) Uani 1 1 d . . .
C9 C 0.88154(17) 0.3279(2) 0.75312(18) 0.0284(4) Uani 1 1 d . . .
H9A H 0.8750 0.2710 0.6619 0.043 Uiso 1 1 calc R . .
H9B H 0.9747 0.3530 0.7827 0.043 Uiso 1 1 calc R . .
H9C H 0.8371 0.4050 0.7671 0.043 Uiso 1 1 calc R . .
C10 C 0.88804(18) 0.13826(19) 0.80667(19) 0.0312(4) Uani 1 1 d . . .
H10A H 0.8478 0.0937 0.8558 0.047 Uiso 1 1 calc R . .
H10B H 0.9812 0.1649 0.8353 0.047 Uiso 1 1 calc R . .
H10C H 0.8810 0.0800 0.7158 0.047 Uiso 1 1 calc R . .
C11 C 0.81952(18) 0.34675(19) 0.96891(17) 0.0278(4) Uani 1 1 d . . .
H11A H 0.7696 0.4202 0.9805 0.042 Uiso 1 1 calc R . .
H11B H 0.9112 0.3779 1.0014 0.042 Uiso 1 1 calc R . .
H11C H 0.7799 0.2995 1.0158 0.042 Uiso 1 1 calc R . .
C12 C 0.69823(19) 0.2381(2) 0.41783(18) 0.0342(4) Uani 1 1 d . . .
H12A H 0.6851 0.1490 0.4117 0.041 Uiso 1 1 calc R . .
H12B H 0.6236 0.2481 0.3671 0.041 Uiso 1 1 calc R . .
C13 C 0.8323(2) 0.1206(2) 0.16311(19) 0.0367(5) Uani 1 1 d . . .
H13A H 0.8285 0.0347 0.1630 0.055 Uiso 1 1 calc R . .
H13B H 0.9090 0.1335 0.1183 0.055 Uiso 1 1 calc R . .
H13C H 0.7516 0.1284 0.1198 0.055 Uiso 1 1 calc R . .
C14 C 0.8777(2) 0.40885(19) 0.32916(19) 0.0329(4) Uani 1 1 d . . .
H14A H 0.8039 0.4227 0.2816 0.049 Uiso 1 1 calc R . .
H14B H 0.9596 0.4128 0.2872 0.049 Uiso 1 1 calc R . .
H14C H 0.8857 0.4759 0.4166 0.049 Uiso 1 1 calc R . .
C15 C 0.9979(2) 0.2164(2) 0.4102(2) 0.0344(4) Uani 1 1 d . . .
H15A H 1.0186 0.2872 0.4945 0.052 Uiso 1 1 calc R . .
H15B H 1.0726 0.2111 0.3567 0.052 Uiso 1 1 calc R . .
H15C H 0.9811 0.1352 0.4197 0.052 Uiso 1 1 calc R . .
C16 C 0.68111(19) 0.54998(18) 0.65773(17) 0.0275(4) Uani 1 1 d . . .
H16A H 0.7667 0.5772 0.6329 0.033 Uiso 1 1 calc R . .
H16B H 0.6117 0.5641 0.6045 0.033 Uiso 1 1 calc R . .
C17 C 0.6300(3) 0.8284(2) 0.8398(2) 0.0496(6) Uani 1 1 d . . .
H17A H 0.7027 0.8639 0.8059 0.074 Uiso 1 1 calc R . .
H17B H 0.6231 0.8846 0.9301 0.074 Uiso 1 1 calc R . .
H17C H 0.5473 0.8229 0.7919 0.074 Uiso 1 1 calc R . .
C18 C 0.81703(19) 0.6908(2) 0.92791(19) 0.0331(4) Uani 1 1 d . . .
H18A H 0.8305 0.6122 0.9395 0.050 Uiso 1 1 calc R . .
H18B H 0.8083 0.7615 1.0112 0.050 Uiso 1 1 calc R . .
H18C H 0.8927 0.7132 0.8874 0.050 Uiso 1 1 calc R . .
C19 C 0.5252(2) 0.6037(2) 0.8973(2) 0.0462(6) Uani 1 1 d . . .
H19A H 0.4407 0.6024 0.8540 0.069 Uiso 1 1 calc R . .
H19B H 0.5248 0.6612 0.9880 0.069 Uiso 1 1 calc R . .
H19C H 0.5381 0.5165 0.8884 0.069 Uiso 1 1 calc R . .


_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
Co C16 2.0308(19) . ?
Co C12 2.0438(19) . ?
Co C1 2.0569(16) . ?
Si1 C12 1.8378(19) . ?
Si1 C14 1.876(2) . ?
Si1 C15 1.880(2) . ?
Si1 C13 1.890(2) . ?
Si2 C16 1.8401(19) . ?
Si2 C19 1.873(2) . ?
Si2 C17 1.880(2) . ?
Si2 C18 1.8816(19) . ?
N1 C1 1.362(2) . ?
N1 C2 1.390(2) . ?
N1 C4 1.498(2) . ?
N2 C1 1.366(2) . ?
N2 C3 1.384(2) . ?
N2 C8 1.493(2) . ?
C2 C3 1.345(2) . ?
C4 C7 1.501(3) . ?
C4 C6 1.501(3) . ?
C4 C5 1.507(3) . ?
C8 C9 1.522(2) . ?
C8 C11 1.528(2) . ?
C8 C10 1.533(2) . ?

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
C16 Co C12 119.82(8) . . ?
C16 Co C1 126.79(7) . . ?
C12 Co C1 111.73(8) . . ?
C12 Si1 C14 110.74(10) . . ?
C12 Si1 C15 112.02(10) . . ?
C14 Si1 C15 108.25(10) . . ?
C12 Si1 C13 111.60(9) . . ?
C14 Si1 C13 108.01(9) . . ?
C15 Si1 C13 106.00(10) . . ?
C16 Si2 C19 111.91(9) . . ?
C16 Si2 C17 113.22(10) . . ?
C19 Si2 C17 107.52(13) . . ?
C16 Si2 C18 112.03(9) . . ?
C19 Si2 C18 107.36(11) . . ?
C17 Si2 C18 104.33(10) . . ?
C1 N1 C2 111.00(13) . . ?
C1 N1 C4 126.43(13) . . ?
C2 N1 C4 122.52(14) . . ?
C1 N2 C3 110.90(14) . . ?
C1 N2 C8 126.60(14) . . ?
C3 N2 C8 122.34(13) . . ?
N1 C1 N2 104.24(13) . . ?
N1 C1 Co 128.52(11) . . ?
N2 C1 Co 126.62(12) . . ?
C3 C2 N1 106.67(15) . . ?
C2 C3 N2 107.18(14) . . ?
N1 C4 C7 108.20(15) . . ?
N1 C4 C6 108.44(15) . . ?
C7 C4 C6 112.5(3) . . ?
N1 C4 C5 111.00(14) . . ?
C7 C4 C5 109.0(2) . . ?
C6 C4 C5 107.8(2) . . ?
N2 C8 C9 110.17(13) . . ?
N2 C8 C11 107.88(13) . . ?
C9 C8 C11 110.25(15) . . ?
N2 C8 C10 108.77(14) . . ?
C9 C8 C10 109.12(15) . . ?
C11 C8 C10 110.63(14) . . ?
Si1 C12 Co 123.98(10) . . ?
Si2 C16 Co 122.33(9) . . ?

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
C2 N1 C1 N2 -0.78(18) . . . . ?
C4 N1 C1 N2 -178.35(14) . . . . ?
C2 N1 C1 Co 170.59(12) . . . . ?
C4 N1 C1 Co -7.0(2) . . . . ?
C3 N2 C1 N1 0.40(18) . . . . ?
C8 N2 C1 N1 -175.09(14) . . . . ?
C3 N2 C1 Co -171.19(12) . . . . ?
C8 N2 C1 Co 13.3(2) . . . . ?
C16 Co C1 N1 92.32(16) . . . . ?
C12 Co C1 N1 -72.82(16) . . . . ?
C16 Co C1 N2 -98.12(15) . . . . ?
C12 Co C1 N2 96.74(15) . . . . ?
C1 N1 C2 C3 0.9(2) . . . . ?
C4 N1 C2 C3 178.56(15) . . . . ?
N1 C2 C3 N2 -0.60(19) . . . . ?
C1 N2 C3 C2 0.1(2) . . . . ?
C8 N2 C3 C2 175.85(15) . . . . ?
C1 N1 C4 C7 -137.0(3) . . . . ?
C2 N1 C4 C7 45.7(3) . . . . ?
C1 N1 C4 C6 100.7(2) . . . . ?
C2 N1 C4 C6 -76.6(3) . . . . ?
C1 N1 C4 C5 -17.5(2) . . . . ?
C2 N1 C4 C5 165.22(18) . . . . ?
C1 N2 C8 C9 -14.1(2) . . . . ?
C3 N2 C8 C9 170.91(15) . . . . ?
C1 N2 C8 C11 106.31(18) . . . . ?
C3 N2 C8 C11 -68.70(19) . . . . ?
C1 N2 C8 C10 -133.65(17) . . . . ?
C3 N2 C8 C10 51.3(2) . . . . ?
C14 Si1 C12 Co -59.98(16) . . . . ?
C15 Si1 C12 Co 60.98(17) . . . . ?
C13 Si1 C12 Co 179.66(13) . . . . ?
C16 Co C12 Si1 60.67(17) . . . . ?
C1 Co C12 Si1 -133.02(13) . . . . ?
C19 Si2 C16 Co -43.90(15) . . . . ?
C17 Si2 C16 Co -165.61(12) . . . . ?
C18 Si2 C16 Co 76.74(13) . . . . ?
C12 Co C16 Si2 -179.36(10) . . . . ?
C1 Co C16 Si2 16.58(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_ae44fr
_database_code_depnum_ccdc_archive 'CCDC 1863897'
_audit_update_record             
;
2018-08-25 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H46 Co N2'
_chemical_formula_weight         409.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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                   19.9887(9)
_cell_length_b                   14.6087(6)
_cell_length_c                   18.6380(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.655(6)
_cell_angle_gamma                90.00
_cell_volume                     4864.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5779
_cell_measurement_theta_min      3.9880
_cell_measurement_theta_max      75.7200

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    5.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54818
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57419
_diffrn_reflns_av_R_equivalents  0.1408
_diffrn_reflns_av_sigmaI/netI    0.0877
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.91
_diffrn_reflns_theta_max         76.10
_reflns_number_total             10131
_reflns_number_gt                7525
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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)+(0.0408P)²+1.9625P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10131
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1445
_refine_ls_wR_factor_gt          0.1317
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Co Co 0.59571(3) -0.01738(3) 0.18457(3) 0.02234(12) Uani 1 1 d . . .
N1 N 0.53220(16) -0.01870(17) 0.30810(16) 0.0234(5) Uani 1 1 d . . .
N2 N 0.44237(15) -0.01458(16) 0.18670(16) 0.0207(5) Uani 1 1 d . . .
C1 C 0.51811(18) -0.01796(18) 0.22876(19) 0.0216(6) Uani 1 1 d . . .
C2 C 0.46486(19) -0.01677(19) 0.3139(2) 0.0242(6) Uani 1 1 d . . .
C3 C 0.40876(19) -0.0137(2) 0.23843(19) 0.0232(6) Uani 1 1 d . . .
C4 C 0.6083(2) -0.0323(2) 0.3770(2) 0.0278(7) Uani 1 1 d . . .
C5 C 0.6693(2) -0.0144(2) 0.3507(2) 0.0297(7) Uani 1 1 d . . .
H5A H 0.6643 -0.0584 0.3088 0.045 Uiso 1 1 calc R . .
H5B H 0.7185 -0.0213 0.3968 0.045 Uiso 1 1 calc R . .
H5C H 0.6640 0.0479 0.3294 0.045 Uiso 1 1 calc R . .
C6 C 0.6137(2) -0.1320(2) 0.4046(2) 0.0351(8) Uani 1 1 d . . .
H6A H 0.6058 -0.1730 0.3599 0.053 Uiso 1 1 calc R . .
H6B H 0.5754 -0.1437 0.4227 0.053 Uiso 1 1 calc R . .
H6C H 0.6634 -0.1431 0.4491 0.053 Uiso 1 1 calc R . .
C7 C 0.6218(2) 0.0356(3) 0.4449(2) 0.0397(9) Uani 1 1 d . . .
H7A H 0.6754 0.0374 0.4820 0.060 Uiso 1 1 calc R . .
H7B H 0.5937 0.0162 0.4737 0.060 Uiso 1 1 calc R . .
H7C H 0.6052 0.0968 0.4221 0.060 Uiso 1 1 calc R . .
C8 C 0.4572(2) -0.0157(2) 0.3903(2) 0.0312(7) Uani 1 1 d . . .
H8A H 0.4052 -0.0292 0.3785 0.047 Uiso 1 1 calc R . .
H8B H 0.4710 0.0448 0.4153 0.047 Uiso 1 1 calc R . .
H8C H 0.4903 -0.0621 0.4271 0.047 Uiso 1 1 calc R . .
C9 C 0.32647(19) -0.0118(2) 0.2146(2) 0.0298(7) Uani 1 1 d . . .
H9A H 0.3051 -0.0727 0.1960 0.045 Uiso 1 1 calc R . .
H9B H 0.3019 0.0327 0.1713 0.045 Uiso 1 1 calc R . .
H9C H 0.3186 0.0058 0.2610 0.045 Uiso 1 1 calc R . .
C10 C 0.40048(19) -0.0091(2) 0.0969(2) 0.0258(6) Uani 1 1 d . . .
C11 C 0.45372(19) -0.0220(2) 0.05971(19) 0.0254(6) Uani 1 1 d . . .
H11A H 0.4927 0.0251 0.0802 0.038 Uiso 1 1 calc R . .
H11B H 0.4259 -0.0167 0.0012 0.038 Uiso 1 1 calc R . .
H11C H 0.4769 -0.0827 0.0738 0.038 Uiso 1 1 calc R . .
C12 C 0.3422(2) -0.0855(3) 0.0647(2) 0.0366(8) Uani 1 1 d . . .
H12A H 0.3655 -0.1438 0.0892 0.055 Uiso 1 1 calc R . .
H12B H 0.3228 -0.0896 0.0063 0.055 Uiso 1 1 calc R . .
H12C H 0.3010 -0.0720 0.0780 0.055 Uiso 1 1 calc R . .
C13 C 0.3652(2) 0.0868(3) 0.0733(2) 0.0365(9) Uani 1 1 d . . .
H13A H 0.3277 0.0950 0.0931 0.055 Uiso 1 1 calc R . .
H13B H 0.3412 0.0929 0.0147 0.055 Uiso 1 1 calc R . .
H13C H 0.4042 0.1335 0.0971 0.055 Uiso 1 1 calc R . .
C14 C 0.6524(2) 0.0977(2) 0.1792(2) 0.0257(7) Uani 1 1 d . . .
H14A H 0.7010 0.0962 0.2280 0.031 Uiso 1 1 calc R . .
H14B H 0.6640 0.0880 0.1333 0.031 Uiso 1 1 calc R . .
C15 C 0.6245(2) 0.1972(2) 0.1716(2) 0.0279(7) Uani 1 1 d . . .
C16 C 0.5930(3) 0.2167(2) 0.2311(3) 0.0445(10) Uani 1 1 d . . .
H16A H 0.5514 0.1749 0.2209 0.067 Uiso 1 1 calc R . .
H16B H 0.5751 0.2800 0.2246 0.067 Uiso 1 1 calc R . .
H16C H 0.6324 0.2077 0.2859 0.067 Uiso 1 1 calc R . .
C17 C 0.5637(3) 0.2157(3) 0.0864(3) 0.0482(11) Uani 1 1 d . . .
H17A H 0.5844 0.2063 0.0481 0.072 Uiso 1 1 calc R . .
H17B H 0.5462 0.2790 0.0825 0.072 Uiso 1 1 calc R . .
H17C H 0.5217 0.1737 0.0738 0.072 Uiso 1 1 calc R . .
C18 C 0.6889(2) 0.2633(2) 0.1879(3) 0.0395(9) Uani 1 1 d . . .
H18A H 0.7281 0.2547 0.2429 0.059 Uiso 1 1 calc R . .
H18B H 0.6704 0.3264 0.1811 0.059 Uiso 1 1 calc R . .
H18C H 0.7096 0.2513 0.1501 0.059 Uiso 1 1 calc R . .
C19 C 0.6293(2) -0.1285(2) 0.1408(2) 0.0265(7) Uani 1 1 d . . .
H19A H 0.5966 -0.1292 0.0822 0.032 Uiso 1 1 calc R . .
H19B H 0.6803 -0.1137 0.1479 0.032 Uiso 1 1 calc R . .
C20 C 0.6329(2) -0.2287(2) 0.1691(2) 0.0277(7) Uani 1 1 d . . .
C21 C 0.5586(2) -0.2566(2) 0.1672(2) 0.0341(8) Uani 1 1 d . . .
H21A H 0.5614 -0.3206 0.1841 0.051 Uiso 1 1 calc R . .
H21B H 0.5183 -0.2499 0.1125 0.051 Uiso 1 1 calc R . .
H21C H 0.5483 -0.2174 0.2037 0.051 Uiso 1 1 calc R . .
C22 C 0.6957(3) -0.2416(2) 0.2540(2) 0.0400(9) Uani 1 1 d . . .
H22A H 0.7438 -0.2265 0.2549 0.060 Uiso 1 1 calc R . .
H22B H 0.6964 -0.3054 0.2706 0.060 Uiso 1 1 calc R . .
H22C H 0.6871 -0.2012 0.2910 0.060 Uiso 1 1 calc R . .
C23 C 0.6488(3) -0.2925(2) 0.1127(3) 0.0386(9) Uani 1 1 d . . .
H23A H 0.6967 -0.2757 0.1137 0.058 Uiso 1 1 calc R . .
H23B H 0.6087 -0.2864 0.0579 0.058 Uiso 1 1 calc R . .
H23C H 0.6512 -0.3560 0.1307 0.058 Uiso 1 1 calc R . .
Co' Co 0.90212(3) 0.50239(3) 0.09254(3) 0.02299(12) Uani 1 1 d . . .
N1' N 0.96515(16) 0.50349(17) 0.27794(16) 0.0237(5) Uani 1 1 d . . .
N2' N 1.05420(15) 0.50252(16) 0.24186(16) 0.0218(5) Uani 1 1 d . . .
C1' C 0.97866(18) 0.50251(19) 0.21191(19) 0.0223(6) Uani 1 1 d . . .
C2' C 1.03324(19) 0.5041(2) 0.34830(19) 0.0248(6) Uani 1 1 d . . .
C3' C 1.08863(19) 0.5041(2) 0.32575(19) 0.0242(6) Uani 1 1 d . . .
C4' C 0.88953(19) 0.4985(2) 0.2751(2) 0.0289(7) Uani 1 1 d . . .
C5' C 0.8287(2) 0.5137(2) 0.1896(2) 0.0332(8) Uani 1 1 d . . .
H5'1 H 0.8356 0.5739 0.1706 0.050 Uiso 1 1 calc R . .
H5'2 H 0.7794 0.5110 0.1889 0.050 Uiso 1 1 calc R . .
H5'3 H 0.8321 0.4660 0.1544 0.050 Uiso 1 1 calc R . .
C6' C 0.8808(2) 0.5748(3) 0.3272(3) 0.0385(9) Uani 1 1 d . . .
H6'1 H 0.9102 0.5593 0.3840 0.058 Uiso 1 1 calc R . .
H6'2 H 0.8280 0.5809 0.3149 0.058 Uiso 1 1 calc R . .
H6'3 H 0.8989 0.6328 0.3158 0.058 Uiso 1 1 calc R . .
C7' C 0.8788(2) 0.4031(3) 0.3027(3) 0.0386(9) Uani 1 1 d . . .
H7'1 H 0.8861 0.3565 0.2690 0.058 Uiso 1 1 calc R . .
H7'2 H 0.8281 0.3980 0.2979 0.058 Uiso 1 1 calc R . .
H7'3 H 0.9154 0.3939 0.3588 0.058 Uiso 1 1 calc R . .
C8' C 1.0426(2) 0.5060(2) 0.4331(2) 0.0304(7) Uani 1 1 d . . .
H8'1 H 1.0941 0.4893 0.4703 0.046 Uiso 1 1 calc R . .
H8'2 H 1.0079 0.4622 0.4384 0.046 Uiso 1 1 calc R . .
H8'3 H 1.0318 0.5676 0.4458 0.046 Uiso 1 1 calc R . .
C9' C 1.1711(2) 0.5039(2) 0.3803(2) 0.0301(7) Uani 1 1 d . . .
H9'1 H 1.1799 0.5225 0.4343 0.045 Uiso 1 1 calc R . .
H9'2 H 1.1961 0.5468 0.3599 0.045 Uiso 1 1 calc R . .
H9'3 H 1.1910 0.4421 0.3823 0.045 Uiso 1 1 calc R . .
C10' C 1.09579(19) 0.5099(2) 0.1917(2) 0.0252(6) Uani 1 1 d . . .
C11' C 1.04256(19) 0.4900(2) 0.1038(2) 0.0259(6) Uani 1 1 d . . .
H11D H 1.0702 0.4929 0.0718 0.039 Uiso 1 1 calc R . .
H11E H 1.0023 0.5355 0.0840 0.039 Uiso 1 1 calc R . .
H11F H 1.0211 0.4287 0.0994 0.039 Uiso 1 1 calc R . .
C12' C 1.1578(2) 0.4383(2) 0.2179(2) 0.0324(8) Uani 1 1 d . . .
H12D H 1.1761 0.4335 0.1772 0.049 Uiso 1 1 calc R . .
H12E H 1.1381 0.3789 0.2239 0.049 Uiso 1 1 calc R . .
H12F H 1.1991 0.4565 0.2693 0.049 Uiso 1 1 calc R . .
C13' C 1.1255(2) 0.6077(2) 0.1986(2) 0.0288(7) Uani 1 1 d . . .
H13D H 1.1616 0.6200 0.2544 0.043 Uiso 1 1 calc R . .
H13E H 1.0838 0.6510 0.1821 0.043 Uiso 1 1 calc R . .
H13F H 1.1502 0.6147 0.1638 0.043 Uiso 1 1 calc R . .
C14' C 0.8475(2) 0.6164(2) 0.0287(2) 0.0270(7) Uani 1 1 d . . .
H14C H 0.8354 0.6032 -0.0279 0.032 Uiso 1 1 calc R . .
H14D H 0.7990 0.6182 0.0311 0.032 Uiso 1 1 calc R . .
C15' C 0.8772(2) 0.7156(2) 0.0441(2) 0.0273(7) Uani 1 1 d . . .
C16' C 0.9072(2) 0.7412(2) 0.1325(2) 0.0372(9) Uani 1 1 d . . .
H16D H 0.8672 0.7350 0.1489 0.056 Uiso 1 1 calc R . .
H16E H 0.9250 0.8047 0.1404 0.056 Uiso 1 1 calc R . .
H16F H 0.9488 0.7005 0.1651 0.056 Uiso 1 1 calc R . .
C17' C 0.8125(2) 0.7825(2) -0.0059(2) 0.0362(8) Uani 1 1 d . . .
H17D H 0.7740 0.7795 0.0130 0.054 Uiso 1 1 calc R . .
H17E H 0.7906 0.7652 -0.0627 0.054 Uiso 1 1 calc R . .
H17F H 0.8321 0.8451 0.0005 0.054 Uiso 1 1 calc R . .
C18' C 0.9382(2) 0.7283(2) 0.0171(3) 0.0372(9) Uani 1 1 d . . .
H18D H 0.9549 0.7922 0.0252 0.056 Uiso 1 1 calc R . .
H18E H 0.9183 0.7126 -0.0399 0.056 Uiso 1 1 calc R . .
H18F H 0.9806 0.6882 0.0488 0.056 Uiso 1 1 calc R . .
C19' C 0.8654(2) 0.3898(2) 0.0183(2) 0.0269(7) Uani 1 1 d . . .
H19C H 0.8142 0.4052 -0.0226 0.032 Uiso 1 1 calc R . .
H19D H 0.8967 0.3876 -0.0105 0.032 Uiso 1 1 calc R . .
C20' C 0.8613(2) 0.2904(2) 0.0436(2) 0.0284(7) Uani 1 1 d . . .
C21' C 0.9361(2) 0.2617(2) 0.1125(2) 0.0386(9) Uani 1 1 d . . .
H21D H 0.9493 0.3041 0.1576 0.058 Uiso 1 1 calc R . .
H21E H 0.9751 0.2632 0.0942 0.058 Uiso 1 1 calc R . .
H21F H 0.9319 0.1995 0.1297 0.058 Uiso 1 1 calc R . .
C22' C 0.7995(3) 0.2797(3) 0.0693(3) 0.0478(11) Uani 1 1 d . . .
H22D H 0.7967 0.2156 0.0833 0.072 Uiso 1 1 calc R . .
H22E H 0.7515 0.2979 0.0250 0.072 Uiso 1 1 calc R . .
H22F H 0.8103 0.3186 0.1160 0.072 Uiso 1 1 calc R . .
C23' C 0.8435(2) 0.2259(2) -0.0280(2) 0.0358(8) Uani 1 1 d . . .
H23D H 0.8395 0.1629 -0.0123 0.054 Uiso 1 1 calc R . .
H23E H 0.8837 0.2296 -0.0443 0.054 Uiso 1 1 calc R . .
H23F H 0.7960 0.2441 -0.0730 0.054 Uiso 1 1 calc R . .


_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
Co C14 2.056(3) . ?
Co C1 2.057(3) . ?
Co C19 2.061(3) . ?
N1 C1 1.376(4) . ?
N1 C2 1.398(4) . ?
N1 C4 1.499(4) . ?
N2 C1 1.358(4) . ?
N2 C3 1.401(4) . ?
N2 C10 1.500(4) . ?
C2 C3 1.350(5) . ?
C2 C8 1.499(4) . ?
C3 C9 1.499(5) . ?
C4 C5 1.527(5) . ?
C4 C6 1.532(4) . ?
C4 C7 1.534(5) . ?
C10 C11 1.520(5) . ?
C10 C12 1.528(5) . ?
C10 C13 1.541(4) . ?
C14 C15 1.541(4) . ?
C15 C16 1.526(5) . ?
C15 C18 1.527(5) . ?
C15 C17 1.529(6) . ?
C19 C20 1.546(4) . ?
C20 C21 1.526(5) . ?
C20 C22 1.528(5) . ?
C20 C23 1.540(5) . ?
Co' C14' 2.054(3) . ?
Co' C1' 2.058(3) . ?
Co' C19' 2.061(3) . ?
N1' C1' 1.373(4) . ?
N1' C2' 1.404(4) . ?
N1' C4' 1.490(4) . ?
N2' C1' 1.355(4) . ?
N2' C3' 1.398(4) . ?
N2' C10' 1.508(4) . ?
C2' C3' 1.349(5) . ?
C2' C8' 1.506(4) . ?
C3' C9' 1.499(5) . ?
C4' C5' 1.526(5) . ?
C4' C7' 1.533(5) . ?
C4' C6' 1.538(5) . ?
C10' C12' 1.525(5) . ?
C10' C11' 1.528(5) . ?
C10' C13' 1.530(4) . ?
C14' C15' 1.544(4) . ?
C15' C18' 1.523(5) . ?
C15' C16' 1.527(5) . ?
C15' C17' 1.554(5) . ?
C19' C20' 1.542(4) . ?
C20' C22' 1.520(5) . ?
C20' C21' 1.529(6) . ?
C20' C23' 1.540(5) . ?

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
C14 Co C1 123.68(12) . . ?
C14 Co C19 109.87(13) . . ?
C1 Co C19 126.44(12) . . ?
C1 N1 C2 110.1(3) . . ?
C1 N1 C4 124.1(3) . . ?
C2 N1 C4 125.3(3) . . ?
C1 N2 C3 111.0(3) . . ?
C1 N2 C10 124.4(3) . . ?
C3 N2 C10 124.6(3) . . ?
N2 C1 N1 105.0(3) . . ?
N2 C1 Co 127.9(2) . . ?
N1 C1 Co 127.1(2) . . ?
C3 C2 N1 107.4(3) . . ?
C3 C2 C8 126.7(3) . . ?
N1 C2 C8 125.9(3) . . ?
C2 C3 N2 106.6(3) . . ?
C2 C3 C9 126.7(3) . . ?
N2 C3 C9 126.7(3) . . ?
N1 C4 C5 110.6(3) . . ?
N1 C4 C6 107.8(3) . . ?
C5 C4 C6 109.0(3) . . ?
N1 C4 C7 110.9(3) . . ?
C5 C4 C7 106.4(3) . . ?
C6 C4 C7 112.2(3) . . ?
N2 C10 C11 110.3(3) . . ?
N2 C10 C12 110.2(3) . . ?
C11 C10 C12 107.3(3) . . ?
N2 C10 C13 108.8(3) . . ?
C11 C10 C13 107.9(3) . . ?
C12 C10 C13 112.4(3) . . ?
C15 C14 Co 126.2(2) . . ?
C16 C15 C18 108.8(3) . . ?
C16 C15 C17 109.1(4) . . ?
C18 C15 C17 107.5(3) . . ?
C16 C15 C14 111.1(3) . . ?
C18 C15 C14 109.8(3) . . ?
C17 C15 C14 110.4(3) . . ?
C20 C19 Co 125.7(2) . . ?
C21 C20 C22 109.2(3) . . ?
C21 C20 C23 108.6(3) . . ?
C22 C20 C23 107.9(3) . . ?
C21 C20 C19 110.5(3) . . ?
C22 C20 C19 111.2(3) . . ?
C23 C20 C19 109.4(3) . . ?
C14' Co' C1' 124.74(13) . . ?
C14' Co' C19' 108.76(14) . . ?
C1' Co' C19' 126.48(12) . . ?
C1' N1' C2' 109.8(3) . . ?
C1' N1' C4' 124.9(3) . . ?
C2' N1' C4' 125.2(3) . . ?
C1' N2' C3' 111.1(3) . . ?
C1' N2' C10' 124.5(3) . . ?
C3' N2' C10' 124.1(3) . . ?
N2' C1' N1' 105.2(3) . . ?
N2' C1' Co' 126.6(2) . . ?
N1' C1' Co' 128.2(2) . . ?
C3' C2' N1' 107.2(3) . . ?
C3' C2' C8' 126.4(3) . . ?
N1' C2' C8' 126.3(3) . . ?
C2' C3' N2' 106.7(3) . . ?
C2' C3' C9' 126.5(3) . . ?
N2' C3' C9' 126.8(3) . . ?
N1' C4' C5' 110.5(3) . . ?
N1' C4' C7' 108.9(3) . . ?
C5' C4' C7' 108.5(3) . . ?
N1' C4' C6' 110.0(3) . . ?
C5' C4' C6' 106.9(3) . . ?
C7' C4' C6' 112.0(3) . . ?
N2' C10' C12' 110.3(3) . . ?
N2' C10' C11' 109.8(3) . . ?
C12' C10' C11' 106.7(3) . . ?
N2' C10' C13' 108.4(3) . . ?
C12' C10' C13' 112.6(3) . . ?
C11' C10' C13' 109.0(3) . . ?
C15' C14' Co' 126.4(2) . . ?
C18' C15' C16' 110.0(3) . . ?
C18' C15' C14' 110.6(3) . . ?
C16' C15' C14' 111.3(3) . . ?
C18' C15' C17' 107.5(3) . . ?
C16' C15' C17' 108.1(3) . . ?
C14' C15' C17' 109.3(3) . . ?
C20' C19' Co' 126.8(2) . . ?
C22' C20' C21' 109.6(3) . . ?
C22' C20' C23' 107.8(3) . . ?
C21' C20' C23' 108.6(3) . . ?
C22' C20' C19' 110.9(3) . . ?
C21' C20' C19' 110.3(3) . . ?
C23' C20' C19' 109.5(3) . . ?

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
C3 N2 C1 N1 -0.3(3) . . . . ?
C10 N2 C1 N1 177.6(2) . . . . ?
C3 N2 C1 Co -178.3(2) . . . . ?
C10 N2 C1 Co -0.3(4) . . . . ?
C2 N1 C1 N2 0.6(3) . . . . ?
C4 N1 C1 N2 173.1(3) . . . . ?
C2 N1 C1 Co 178.6(2) . . . . ?
C4 N1 C1 Co -8.9(4) . . . . ?
C14 Co C1 N2 98.6(3) . . . . ?
C19 Co C1 N2 -82.1(3) . . . . ?
C14 Co C1 N1 -79.0(3) . . . . ?
C19 Co C1 N1 100.4(3) . . . . ?
C1 N1 C2 C3 -0.7(3) . . . . ?
C4 N1 C2 C3 -173.1(3) . . . . ?
C1 N1 C2 C8 -179.2(3) . . . . ?
C4 N1 C2 C8 8.4(5) . . . . ?
N1 C2 C3 N2 0.5(3) . . . . ?
C8 C2 C3 N2 179.0(3) . . . . ?
N1 C2 C3 C9 179.3(3) . . . . ?
C8 C2 C3 C9 -2.2(5) . . . . ?
C1 N2 C3 C2 -0.1(3) . . . . ?
C10 N2 C3 C2 -178.1(3) . . . . ?
C1 N2 C3 C9 -178.9(3) . . . . ?
C10 N2 C3 C9 3.1(5) . . . . ?
C1 N1 C4 C5 18.3(4) . . . . ?
C2 N1 C4 C5 -170.4(3) . . . . ?
C1 N1 C4 C6 -100.8(3) . . . . ?
C2 N1 C4 C6 70.5(4) . . . . ?
C1 N1 C4 C7 136.1(3) . . . . ?
C2 N1 C4 C7 -52.6(4) . . . . ?
C1 N2 C10 C11 8.3(4) . . . . ?
C3 N2 C10 C11 -174.0(3) . . . . ?
C1 N2 C10 C12 126.6(3) . . . . ?
C3 N2 C10 C12 -55.7(4) . . . . ?
C1 N2 C10 C13 -109.8(3) . . . . ?
C3 N2 C10 C13 67.9(4) . . . . ?
C1 Co C14 C15 -27.6(4) . . . . ?
C19 Co C14 C15 152.9(3) . . . . ?
Co C14 C15 C16 47.2(4) . . . . ?
Co C14 C15 C18 167.7(3) . . . . ?
Co C14 C15 C17 -74.0(4) . . . . ?
C14 Co C19 C20 148.4(3) . . . . ?
C1 Co C19 C20 -31.1(4) . . . . ?
Co C19 C20 C21 51.7(4) . . . . ?
Co C19 C20 C22 -69.7(4) . . . . ?
Co C19 C20 C23 171.2(3) . . . . ?
C3' N2' C1' N1' -0.4(3) . . . . ?
C10' N2' C1' N1' -174.4(2) . . . . ?
C3' N2' C1' Co' 179.0(2) . . . . ?
C10' N2' C1' Co' 5.1(4) . . . . ?
C2' N1' C1' N2' 0.0(3) . . . . ?
C4' N1' C1' N2' -176.3(3) . . . . ?
C2' N1' C1' Co' -179.4(2) . . . . ?
C4' N1' C1' Co' 4.2(4) . . . . ?
C14' Co' C1' N2' -99.0(3) . . . . ?
C19' Co' C1' N2' 82.6(3) . . . . ?
C14' Co' C1' N1' 80.3(3) . . . . ?
C19' Co' C1' N1' -98.0(3) . . . . ?
C1' N1' C2' C3' 0.4(3) . . . . ?
C4' N1' C2' C3' 176.7(3) . . . . ?
C1' N1' C2' C8' 179.5(3) . . . . ?
C4' N1' C2' C8' -4.2(5) . . . . ?
N1' C2' C3' N2' -0.6(3) . . . . ?
C8' C2' C3' N2' -179.7(3) . . . . ?
N1' C2' C3' C9' -179.4(3) . . . . ?
C8' C2' C3' C9' 1.5(5) . . . . ?
C1' N2' C3' C2' 0.7(3) . . . . ?
C10' N2' C3' C2' 174.7(3) . . . . ?
C1' N2' C3' C9' 179.5(3) . . . . ?
C10' N2' C3' C9' -6.5(4) . . . . ?
C1' N1' C4' C5' -12.7(4) . . . . ?
C2' N1' C4' C5' 171.5(3) . . . . ?
C1' N1' C4' C7' 106.4(3) . . . . ?
C2' N1' C4' C7' -69.4(4) . . . . ?
C1' N1' C4' C6' -130.5(3) . . . . ?
C2' N1' C4' C6' 53.7(4) . . . . ?
C1' N2' C10' C12' -133.4(3) . . . . ?
C3' N2' C10' C12' 53.4(4) . . . . ?
C1' N2' C10' C11' -16.1(4) . . . . ?
C3' N2' C10' C11' 170.7(2) . . . . ?
C1' N2' C10' C13' 102.9(3) . . . . ?
C3' N2' C10' C13' -70.3(4) . . . . ?
C1' Co' C14' C15' 29.2(4) . . . . ?
C19' Co' C14' C15' -152.2(3) . . . . ?
Co' C14' C15' C18' 73.4(4) . . . . ?
Co' C14' C15' C16' -49.1(4) . . . . ?
Co' C14' C15' C17' -168.4(3) . . . . ?
C14' Co' C19' C20' -150.7(3) . . . . ?
C1' Co' C19' C20' 27.8(4) . . . . ?
Co' C19' C20' C22' 70.6(4) . . . . ?
Co' C19' C20' C21' -51.0(4) . . . . ?
Co' C19' C20' C23' -170.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.065


####################################################################### 
# 
# 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_ae41fr
_database_code_depnum_ccdc_archive 'CCDC 1863896'
_audit_update_record             
;
2018-08-25 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H42 Co N2'
_chemical_formula_weight         381.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   15.1042(3)
_cell_length_b                   9.8230(2)
_cell_length_c                   15.6224(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.477(2)
_cell_angle_gamma                90.00
_cell_volume                     2286.25(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16093
_cell_measurement_theta_min      3.7350
_cell_measurement_theta_max      75.9900

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    5.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64137
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46327
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.77
_diffrn_reflns_theta_max         76.13
_reflns_number_total             4769
_reflns_number_gt                4385
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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.

 One t-butyl group and one neopentyl group are disordered and were refined
 on two positions each. 
;

_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)+(0.0439P)²+1.7968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4769
_refine_ls_number_parameters     257
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.086
_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
N1 N 0.90926(12) 0.32115(19) 0.65232(13) 0.0314(4) Uani 1 1 d . . .
N2 N 0.87256(12) 0.50882(19) 0.58514(12) 0.0304(4) Uani 1 1 d . A .
C1 C 0.84059(14) 0.3819(2) 0.59847(13) 0.0282(4) Uani 1 1 d . A .
C2 C 0.98184(16) 0.4084(3) 0.6708(2) 0.0485(7) Uani 1 1 d . . .
H2 H 1.0376 0.3888 0.7065 0.058 Uiso 1 1 calc R . .
C3 C 0.95902(16) 0.5253(3) 0.62926(19) 0.0436(6) Uani 1 1 d . . .
H3 H 0.9952 0.6044 0.6299 0.052 Uiso 1 1 calc R . .
C4 C 0.91113(15) 0.1819(2) 0.69051(16) 0.0338(5) Uani 1 1 d . . .
C5 C 0.81827(17) 0.1176(3) 0.67071(17) 0.0411(6) Uani 1 1 d . . .
H5A H 0.8004 0.1086 0.6078 0.062 Uiso 1 1 calc R . .
H5B H 0.7749 0.1754 0.6939 0.062 Uiso 1 1 calc R . .
H5C H 0.8197 0.0274 0.6977 0.062 Uiso 1 1 calc R . .
C6 C 0.93823(18) 0.1957(3) 0.78864(17) 0.0443(6) Uani 1 1 d . . .
H6A H 0.9979 0.2374 0.8018 0.066 Uiso 1 1 calc R . .
H6B H 0.9397 0.1054 0.8155 0.066 Uiso 1 1 calc R . .
H6C H 0.8945 0.2531 0.8116 0.066 Uiso 1 1 calc R . .
C7 C 0.97951(19) 0.0974(3) 0.6524(2) 0.0500(7) Uani 1 1 d . . .
H7A H 0.9609 0.0899 0.5895 0.075 Uiso 1 1 calc R . .
H7B H 0.9833 0.0064 0.6784 0.075 Uiso 1 1 calc R . .
H7C H 1.0384 0.1417 0.6649 0.075 Uiso 1 1 calc R . .
C8 C 0.82078(16) 0.6237(3) 0.53917(15) 0.0373(5) Uani 1 1 d D . .
C9 C 0.8883(3) 0.7286(6) 0.5108(4) 0.094(3) Uani 0.720(7) 1 d PD A 3
H9A H 0.8549 0.8014 0.4767 0.140 Uiso 0.720(7) 1 calc PR A 3
H9B H 0.9272 0.6825 0.4756 0.140 Uiso 0.720(7) 1 calc PR A 3
H9C H 0.9251 0.7678 0.5625 0.140 Uiso 0.720(7) 1 calc PR A 3
C10 C 0.7732(4) 0.6959(5) 0.6064(3) 0.0600(15) Uani 0.720(7) 1 d PDU A 3
H10A H 0.8178 0.7238 0.6562 0.090 Uiso 0.720(7) 1 calc PR A 3
H10B H 0.7300 0.6335 0.6260 0.090 Uiso 0.720(7) 1 calc PR A 3
H10C H 0.7416 0.7764 0.5799 0.090 Uiso 0.720(7) 1 calc PR A 3
C11 C 0.7554(3) 0.5807(4) 0.4638(3) 0.0492(11) Uani 0.720(7) 1 d PDU A 3
H11A H 0.7081 0.5265 0.4834 0.074 Uiso 0.720(7) 1 calc PR A 3
H11B H 0.7857 0.5257 0.4250 0.074 Uiso 0.720(7) 1 calc PR A 3
H11C H 0.7288 0.6613 0.4326 0.074 Uiso 0.720(7) 1 calc PR A 3
C9' C 0.8634(6) 0.6440(10) 0.4584(6) 0.041(2) Uiso 0.280(7) 1 d PD A 4
H9'1 H 0.8658 0.5567 0.4285 0.061 Uiso 0.280(7) 1 calc PR A 4
H9'2 H 0.9243 0.6798 0.4751 0.061 Uiso 0.280(7) 1 calc PR A 4
H9'3 H 0.8274 0.7088 0.4194 0.061 Uiso 0.280(7) 1 calc PR A 4
C10' C 0.8140(7) 0.7362(9) 0.5954(6) 0.036(2) Uiso 0.280(7) 1 d PDU A 4
H10D H 0.7830 0.7075 0.6428 0.054 Uiso 0.280(7) 1 calc PR A 4
H10E H 0.7801 0.8098 0.5626 0.054 Uiso 0.280(7) 1 calc PR A 4
H10F H 0.8743 0.7688 0.6195 0.054 Uiso 0.280(7) 1 calc PR A 4
C11' C 0.7223(6) 0.5653(9) 0.5026(7) 0.039(2) Uiso 0.280(7) 1 d PDU A 4
H11D H 0.7272 0.4898 0.4627 0.058 Uiso 0.280(7) 1 calc PR A 4
H11E H 0.6854 0.6378 0.4718 0.058 Uiso 0.280(7) 1 calc PR A 4
H11F H 0.6943 0.5329 0.5511 0.058 Uiso 0.280(7) 1 calc PR A 4
C12 C 0.61766(15) 0.3341(3) 0.61100(15) 0.0388(5) Uani 1 1 d . B .
H12A H 0.6446 0.3457 0.6727 0.047 Uiso 1 1 calc R . .
H12B H 0.5921 0.4234 0.5905 0.047 Uiso 1 1 calc R . .
C13 C 0.53891(15) 0.2355(3) 0.60836(15) 0.0392(6) Uani 1 1 d . . .
C14 C 0.47838(17) 0.2777(3) 0.67450(17) 0.0468(7) Uani 1 1 d . . .
H14A H 0.4556 0.3701 0.6613 0.070 Uiso 1 1 calc R . .
H14B H 0.5133 0.2756 0.7332 0.070 Uiso 1 1 calc R . .
H14C H 0.4278 0.2143 0.6710 0.070 Uiso 1 1 calc R . .
C15 C 0.57243(18) 0.0917(3) 0.63004(19) 0.0502(7) Uani 1 1 d . . .
H15A H 0.6087 0.0904 0.6881 0.075 Uiso 1 1 calc R . .
H15B H 0.6091 0.0616 0.5874 0.075 Uiso 1 1 calc R . .
H15C H 0.5211 0.0303 0.6286 0.075 Uiso 1 1 calc R . .
C16 C 0.48135(18) 0.2376(4) 0.51762(17) 0.0566(8) Uani 1 1 d . . .
H16A H 0.4597 0.3303 0.5038 0.085 Uiso 1 1 calc R . .
H16B H 0.4300 0.1762 0.5165 0.085 Uiso 1 1 calc R . .
H16C H 0.5176 0.2076 0.4746 0.085 Uiso 1 1 calc R . .
Co Co 0.72049(2) 0.29432(4) 0.54436(2) 0.03036(11) Uani 1 1 d D . .
C17 C 0.6954(2) 0.2271(4) 0.4188(2) 0.0316(8) Uani 0.660(4) 1 d PD B 1
H17A H 0.6446 0.1626 0.4151 0.038 Uiso 0.660(4) 1 calc PR B 1
H17B H 0.6730 0.3068 0.3828 0.038 Uiso 0.660(4) 1 calc PR B 1
C18 C 0.7656(4) 0.1584(7) 0.3727(4) 0.028(3) Uani 0.660(4) 1 d PDU B 1
C19 C 0.8507(2) 0.2436(4) 0.3789(2) 0.0362(9) Uani 0.660(4) 1 d PDU B 1
H19A H 0.8368 0.3300 0.3483 0.054 Uiso 0.660(4) 1 calc PR B 1
H19B H 0.8955 0.1939 0.3523 0.054 Uiso 0.660(4) 1 calc PR B 1
H19C H 0.8747 0.2617 0.4400 0.054 Uiso 0.660(4) 1 calc PR B 1
C20 C 0.7915(3) 0.0195(4) 0.4146(3) 0.0413(9) Uani 0.660(4) 1 d PD B 1
H20A H 0.8221 0.0330 0.4743 0.062 Uiso 0.660(4) 1 calc PR B 1
H20B H 0.8316 -0.0281 0.3813 0.062 Uiso 0.660(4) 1 calc PR B 1
H20C H 0.7372 -0.0349 0.4149 0.062 Uiso 0.660(4) 1 calc PR B 1
C21 C 0.7297(3) 0.1330(6) 0.2767(2) 0.0543(13) Uani 0.660(4) 1 d PD B 1
H21A H 0.6778 0.0719 0.2713 0.081 Uiso 0.660(4) 1 calc PR B 1
H21B H 0.7767 0.0911 0.2491 0.081 Uiso 0.660(4) 1 calc PR B 1
H21C H 0.7115 0.2197 0.2480 0.081 Uiso 0.660(4) 1 calc PR B 1
C17' C 0.7107(5) 0.1462(8) 0.4456(4) 0.0335(15) Uiso 0.340(4) 1 d PD B 2
H17C H 0.7260 0.0578 0.4746 0.040 Uiso 0.340(4) 1 calc PR B 2
H17D H 0.6466 0.1411 0.4190 0.040 Uiso 0.340(4) 1 calc PR B 2
C18' C 0.7645(9) 0.1550(13) 0.3705(8) 0.031(7) Uiso 0.340(4) 1 d PDU B 2
C19' C 0.7366(6) 0.2790(9) 0.3128(6) 0.053(2) Uiso 0.340(4) 1 d PD B 2
H19D H 0.7700 0.2793 0.2640 0.079 Uiso 0.340(4) 1 calc PR B 2
H19E H 0.7500 0.3625 0.3468 0.079 Uiso 0.340(4) 1 calc PR B 2
H19F H 0.6721 0.2745 0.2905 0.079 Uiso 0.340(4) 1 calc PR B 2
C20' C 0.8649(5) 0.1685(9) 0.4069(5) 0.0388(17) Uiso 0.340(4) 1 d PDU B 2
H20D H 0.9001 0.1287 0.3659 0.058 Uiso 0.340(4) 1 calc PR B 2
H20E H 0.8782 0.1205 0.4626 0.058 Uiso 0.340(4) 1 calc PR B 2
H20F H 0.8803 0.2650 0.4156 0.058 Uiso 0.340(4) 1 calc PR B 2
C21' C 0.7531(5) 0.0263(7) 0.3135(4) 0.0340(16) Uiso 0.340(4) 1 d PD B 2
H21D H 0.8068 0.0132 0.2868 0.051 Uiso 0.340(4) 1 calc PR B 2
H21E H 0.7005 0.0367 0.2681 0.051 Uiso 0.340(4) 1 calc PR B 2
H21F H 0.7448 -0.0529 0.3495 0.051 Uiso 0.340(4) 1 calc PR B 2


_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
N1 C1 1.361(3) . ?
N1 C2 1.384(3) . ?
N1 C4 1.491(3) . ?
N2 C1 1.365(3) . ?
N2 C3 1.382(3) . ?
N2 C8 1.489(3) . ?
C1 Co 2.059(2) . ?
C2 C3 1.336(4) . ?
C4 C7 1.520(3) . ?
C4 C5 1.523(3) . ?
C4 C6 1.526(3) . ?
C8 C10' 1.426(8) . ?
C8 C11 1.469(4) . ?
C8 C9' 1.522(8) . ?
C8 C10 1.540(5) . ?
C8 C9 1.564(5) . ?
C8 C11' 1.609(8) . ?
C12 C13 1.529(3) . ?
C12 Co 2.045(2) . ?
C13 C15 1.520(4) . ?
C13 C16 1.536(3) . ?
C13 C14 1.545(3) . ?
Co C17 2.045(3) . ?
Co C17' 2.108(6) . ?
C17 C18 1.533(6) . ?
C18 C19 1.524(7) . ?
C18 C21 1.530(7) . ?
C18 C20 1.535(8) . ?
C17' C18' 1.535(13) . ?
C18' C19' 1.533(13) . ?
C18' C20' 1.535(12) . ?
C18' C21' 1.539(12) . ?

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
C1 N1 C2 110.8(2) . . ?
C1 N1 C4 127.74(18) . . ?
C2 N1 C4 121.5(2) . . ?
C1 N2 C3 111.07(19) . . ?
C1 N2 C8 126.51(19) . . ?
C3 N2 C8 122.02(19) . . ?
N1 C1 N2 104.01(18) . . ?
N1 C1 Co 126.91(16) . . ?
N2 C1 Co 128.95(16) . . ?
C3 C2 N1 107.4(2) . . ?
C2 C3 N2 106.8(2) . . ?
N1 C4 C7 108.25(19) . . ?
N1 C4 C5 110.06(19) . . ?
C7 C4 C5 110.9(2) . . ?
N1 C4 C6 107.74(19) . . ?
C7 C4 C6 110.8(2) . . ?
C5 C4 C6 109.1(2) . . ?
C10' C8 C11 127.6(5) . . ?
C10' C8 N2 112.1(4) . . ?
C11 C8 N2 113.5(2) . . ?
C10' C8 C9' 119.5(6) . . ?
C11 C8 C9' 72.1(4) . . ?
N2 C8 C9' 103.9(4) . . ?
C10' C8 C10 30.0(4) . . ?
C11 C8 C10 110.6(3) . . ?
N2 C8 C10 106.7(2) . . ?
C9' C8 C10 144.5(5) . . ?
C10' C8 C9 77.3(5) . . ?
C11 C8 C9 110.2(3) . . ?
N2 C8 C9 108.7(3) . . ?
C9' C8 C9 45.1(4) . . ?
C10 C8 C9 106.8(4) . . ?
C10' C8 C11' 109.8(6) . . ?
C11 C8 C11' 32.1(4) . . ?
N2 C8 C11' 106.4(4) . . ?
C9' C8 C11' 104.2(5) . . ?
C10 C8 C11' 84.2(4) . . ?
C9 C8 C11' 137.9(4) . . ?
C13 C12 Co 121.18(17) . . ?
C15 C13 C12 110.7(2) . . ?
C15 C13 C16 109.6(2) . . ?
C12 C13 C16 109.6(2) . . ?
C15 C13 C14 108.2(2) . . ?
C12 C13 C14 110.8(2) . . ?
C16 C13 C14 107.8(2) . . ?
C12 Co C17 120.93(11) . . ?
C12 Co C1 113.75(9) . . ?
C17 Co C1 122.67(11) . . ?
C12 Co C17' 122.5(2) . . ?
C17 Co C17' 25.3(2) . . ?
C1 Co C17' 122.66(19) . . ?
C18 C17 Co 124.0(3) . . ?
C19 C18 C21 108.1(4) . . ?
C19 C18 C17 111.7(5) . . ?
C21 C18 C17 111.8(5) . . ?
C19 C18 C20 108.0(5) . . ?
C21 C18 C20 107.3(5) . . ?
C17 C18 C20 109.8(4) . . ?
C18' C17' Co 122.6(6) . . ?
C19' C18' C17' 111.5(9) . . ?
C19' C18' C20' 107.9(9) . . ?
C17' C18' C20' 109.6(9) . . ?
C19' C18' C21' 108.6(9) . . ?
C17' C18' C21' 111.9(9) . . ?
C20' C18' C21' 107.1(8) . . ?

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
C2 N1 C1 N2 -0.6(3) . . . . ?
C4 N1 C1 N2 178.2(2) . . . . ?
C2 N1 C1 Co 175.73(18) . . . . ?
C4 N1 C1 Co -5.5(3) . . . . ?
C3 N2 C1 N1 0.4(2) . . . . ?
C8 N2 C1 N1 -172.4(2) . . . . ?
C3 N2 C1 Co -175.77(17) . . . . ?
C8 N2 C1 Co 11.4(3) . . . . ?
C1 N1 C2 C3 0.5(3) . . . . ?
C4 N1 C2 C3 -178.4(2) . . . . ?
N1 C2 C3 N2 -0.2(3) . . . . ?
C1 N2 C3 C2 -0.1(3) . . . . ?
C8 N2 C3 C2 173.1(2) . . . . ?
C1 N1 C4 C7 113.8(3) . . . . ?
C2 N1 C4 C7 -67.5(3) . . . . ?
C1 N1 C4 C5 -7.5(3) . . . . ?
C2 N1 C4 C5 171.1(2) . . . . ?
C1 N1 C4 C6 -126.3(2) . . . . ?
C2 N1 C4 C6 52.3(3) . . . . ?
C1 N2 C8 C10' 116.1(5) . . . . ?
C3 N2 C8 C10' -56.0(5) . . . . ?
C1 N2 C8 C11 -37.4(4) . . . . ?
C3 N2 C8 C11 150.6(3) . . . . ?
C1 N2 C8 C9' -113.6(4) . . . . ?
C3 N2 C8 C9' 74.3(5) . . . . ?
C1 N2 C8 C10 84.7(3) . . . . ?
C3 N2 C8 C10 -87.3(3) . . . . ?
C1 N2 C8 C9 -160.5(4) . . . . ?
C3 N2 C8 C9 27.5(4) . . . . ?
C1 N2 C8 C11' -4.0(5) . . . . ?
C3 N2 C8 C11' -176.1(4) . . . . ?
Co C12 C13 C15 51.3(3) . . . . ?
Co C12 C13 C16 -69.7(3) . . . . ?
Co C12 C13 C14 171.39(18) . . . . ?
C13 C12 Co C17 45.2(3) . . . . ?
C13 C12 Co C1 -152.71(19) . . . . ?
C13 C12 Co C17' 15.5(4) . . . . ?
N1 C1 Co C12 97.3(2) . . . . ?
N2 C1 Co C12 -87.4(2) . . . . ?
N1 C1 Co C17 -101.0(2) . . . . ?
N2 C1 Co C17 74.3(2) . . . . ?
N1 C1 Co C17' -70.9(3) . . . . ?
N2 C1 Co C17' 104.4(3) . . . . ?
C12 Co C17 C18 -162.4(4) . . . . ?
C1 Co C17 C18 37.2(5) . . . . ?
C17' Co C17 C18 -61.1(6) . . . . ?
Co C17 C18 C19 -52.8(6) . . . . ?
Co C17 C18 C21 -174.1(4) . . . . ?
Co C17 C18 C20 67.0(5) . . . . ?
C12 Co C17' C18' 152.6(7) . . . . ?
C17 Co C17' C18' 58.0(8) . . . . ?
C1 Co C17' C18' -40.3(8) . . . . ?
Co C17' C18' C19' -64.7(11) . . . . ?
Co C17' C18' C20' 54.8(11) . . . . ?
Co C17' C18' C21' 173.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_ae35fr
_database_code_depnum_ccdc_archive 'CCDC 1863900'
_audit_update_record             
;
2018-08-25 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H54 Co P2 Si2'
_chemical_formula_weight         495.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_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                   15.4900(7)
_cell_length_b                   10.6608(4)
_cell_length_c                   17.9769(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.618(4)
_cell_angle_gamma                90.00
_cell_volume                     2872.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12329
_cell_measurement_theta_min      5.0600
_cell_measurement_theta_max      75.7100

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1084
_exptl_absorpt_coefficient_mu    6.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.35483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28582
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         5.09
_diffrn_reflns_theta_max         76.24
_reflns_number_total             2997
_reflns_number_gt                2909
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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)+(0.0316P)²+2.4614P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2997
_refine_ls_number_parameters     130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0691
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
Co Co 0.5000 0.64175(3) 0.2500 0.01646(9) Uani 1 2 d S . .
Si Si 0.45254(3) 0.85907(4) 0.11381(2) 0.02230(11) Uani 1 1 d . . .
P P 0.40397(2) 0.49100(3) 0.20118(2) 0.01958(10) Uani 1 1 d . . .
C1 C 0.41713(10) 0.77828(14) 0.19330(9) 0.0219(3) Uani 1 1 d . . .
H1A H 0.3577 0.7406 0.1718 0.026 Uiso 1 1 calc R . .
H1B H 0.4103 0.8424 0.2312 0.026 Uiso 1 1 calc R . .
C2 C 0.56418(11) 0.81072(18) 0.09958(10) 0.0320(4) Uani 1 1 d . . .
H2A H 0.6110 0.8300 0.1461 0.048 Uiso 1 1 calc R . .
H2B H 0.5758 0.8566 0.0559 0.048 Uiso 1 1 calc R . .
H2C H 0.5639 0.7204 0.0894 0.048 Uiso 1 1 calc R . .
C3 C 0.46084(14) 1.03320(17) 0.13133(11) 0.0370(4) Uani 1 1 d . . .
H3A H 0.4027 1.0657 0.1344 0.056 Uiso 1 1 calc R . .
H3B H 0.4790 1.0744 0.0890 0.056 Uiso 1 1 calc R . .
H3C H 0.5052 1.0501 0.1798 0.056 Uiso 1 1 calc R . .
C4 C 0.36797(12) 0.83747(19) 0.01881(10) 0.0345(4) Uani 1 1 d . . .
H4A H 0.3654 0.7488 0.0041 0.052 Uiso 1 1 calc R . .
H4B H 0.3854 0.8878 -0.0206 0.052 Uiso 1 1 calc R . .
H4C H 0.3092 0.8647 0.0236 0.052 Uiso 1 1 calc R . .
C5 C 0.45884(11) 0.33535(15) 0.21571(10) 0.0280(3) Uani 1 1 d . . .
H5A H 0.4157 0.2720 0.2245 0.034 Uiso 1 1 calc R . .
H5B H 0.4769 0.3114 0.1686 0.034 Uiso 1 1 calc R . .
C6 C 0.30651(11) 0.46771(16) 0.24282(9) 0.0267(3) Uani 1 1 d . . .
H6 H 0.2738 0.3916 0.2179 0.032 Uiso 1 1 calc R . .
C7 C 0.24110(12) 0.57727(18) 0.22668(11) 0.0349(4) Uani 1 1 d . . .
H7A H 0.1899 0.5584 0.2475 0.052 Uiso 1 1 calc R . .
H7B H 0.2205 0.5905 0.1711 0.052 Uiso 1 1 calc R . .
H7C H 0.2709 0.6533 0.2511 0.052 Uiso 1 1 calc R . .
C8 C 0.33674(13) 0.4418(2) 0.32921(10) 0.0388(4) Uani 1 1 d . . .
H8A H 0.3708 0.5137 0.3552 0.058 Uiso 1 1 calc R . .
H8B H 0.3744 0.3667 0.3383 0.058 Uiso 1 1 calc R . .
H8C H 0.2843 0.4284 0.3495 0.058 Uiso 1 1 calc R . .
C9 C 0.35166(10) 0.49160(16) 0.09629(9) 0.0252(3) Uani 1 1 d . . .
H9 H 0.3144 0.5692 0.0846 0.030 Uiso 1 1 calc R . .
C10 C 0.29066(13) 0.37983(19) 0.06661(11) 0.0374(4) Uani 1 1 d . . .
H10A H 0.2659 0.3881 0.0110 0.056 Uiso 1 1 calc R . .
H10B H 0.2419 0.3779 0.0923 0.056 Uiso 1 1 calc R . .
H10C H 0.3251 0.3019 0.0775 0.056 Uiso 1 1 calc R . .
C11 C 0.42338(12) 0.50029(18) 0.05188(10) 0.0323(4) Uani 1 1 d . . .
H11A H 0.4568 0.4213 0.0572 0.048 Uiso 1 1 calc R . .
H11B H 0.4642 0.5693 0.0725 0.048 Uiso 1 1 calc R . .
H11C H 0.3952 0.5158 -0.0026 0.048 Uiso 1 1 calc R . .


_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
Co C1 2.0359(15) 2_655 ?
Co C1 2.0359(15) . ?
Co P 2.2152(4) . ?
Co P 2.2152(4) 2_655 ?
Si C1 1.8655(16) . ?
Si C3 1.8818(18) . ?
Si C2 1.8828(18) . ?
Si C4 1.8859(17) . ?
P C5 1.8526(16) . ?
P C9 1.8549(16) . ?
P C6 1.8632(17) . ?
C5 C5 1.534(3) 2_655 ?
C6 C7 1.525(2) . ?
C6 C8 1.530(2) . ?
C9 C11 1.526(2) . ?
C9 C10 1.531(2) . ?

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
C1 Co C1 88.73(9) 2_655 . ?
C1 Co P 173.01(4) 2_655 . ?
C1 Co P 92.57(5) . . ?
C1 Co P 92.57(5) 2_655 2_655 ?
C1 Co P 173.01(4) . 2_655 ?
P Co P 86.98(2) . 2_655 ?
C1 Si C3 110.38(8) . . ?
C1 Si C2 115.81(7) . . ?
C3 Si C2 105.46(9) . . ?
C1 Si C4 111.46(8) . . ?
C3 Si C4 105.93(9) . . ?
C2 Si C4 107.18(8) . . ?
C5 P C9 102.33(8) . . ?
C5 P C6 102.32(8) . . ?
C9 P C6 102.62(7) . . ?
C5 P Co 110.83(5) . . ?
C9 P Co 118.53(5) . . ?
C6 P Co 117.95(5) . . ?
Si C1 Co 116.32(8) . . ?
C5 C5 P 111.85(7) 2_655 . ?
C7 C6 C8 110.47(15) . . ?
C7 C6 P 112.84(12) . . ?
C8 C6 P 111.13(12) . . ?
C11 C9 C10 109.38(14) . . ?
C11 C9 P 110.08(11) . . ?
C10 C9 P 115.12(12) . . ?

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
C1 Co P C5 -94.0(4) 2_655 . . . ?
C1 Co P C5 165.49(8) . . . . ?
P Co P C5 -7.53(6) 2_655 . . . ?
C1 Co P C9 148.2(4) 2_655 . . . ?
C1 Co P C9 47.65(7) . . . . ?
P Co P C9 -125.36(6) 2_655 . . . ?
C1 Co P C6 23.4(4) 2_655 . . . ?
C1 Co P C6 -77.10(7) . . . . ?
P Co P C6 109.88(6) 2_655 . . . ?
C3 Si C1 Co -123.14(10) . . . . ?
C2 Si C1 Co -3.44(12) . . . . ?
C4 Si C1 Co 119.44(9) . . . . ?
C1 Co C1 Si 76.65(8) 2_655 . . . ?
P Co C1 Si -110.22(8) . . . . ?
P Co C1 Si -24.1(4) 2_655 . . . ?
C9 P C5 C5 151.76(17) . . . 2_655 ?
C6 P C5 C5 -102.18(17) . . . 2_655 ?
Co P C5 C5 24.43(19) . . . 2_655 ?
C5 P C6 C7 -170.88(12) . . . . ?
C9 P C6 C7 -65.03(13) . . . . ?
Co P C6 C7 67.26(13) . . . . ?
C5 P C6 C8 64.40(14) . . . . ?
C9 P C6 C8 170.24(13) . . . . ?
Co P C6 C8 -57.47(14) . . . . ?
C5 P C9 C11 -70.00(13) . . . . ?
C6 P C9 C11 -175.83(12) . . . . ?
Co P C9 C11 52.22(13) . . . . ?
C5 P C9 C10 54.17(14) . . . . ?
C6 P C9 C10 -51.66(14) . . . . ?
Co P C9 C10 176.39(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.043


####################################################################### 
# 
# 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_ae46fr
_database_code_depnum_ccdc_archive 'CCDC 1863901'
_audit_update_record             
;
2018-08-25 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H40 Co N2'
_chemical_formula_weight         595.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_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                   17.7086(8)
_cell_length_b                   16.5959(6)
_cell_length_c                   12.4453(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.799(6)
_cell_angle_gamma                90.00
_cell_volume                     3141.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13096
_cell_measurement_theta_min      3.9340
_cell_measurement_theta_max      75.9350

_exptl_crystal_description       'cut needle'
_exptl_crystal_colour            'intense red'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1260
_exptl_absorpt_coefficient_mu    4.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26796
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.94
_diffrn_reflns_theta_max         76.14
_reflns_number_total             3284
_reflns_number_gt                3199
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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)+(0.0288P)²+2.4817P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3284
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Co Co 0.5000 0.708980(17) 0.2500 0.01833(9) Uani 1 2 d S . .
N N 0.44818(7) 0.87845(7) 0.27181(11) 0.0220(2) Uani 1 1 d . . .
C1 C 0.5000 0.82755(11) 0.2500 0.0196(4) Uani 1 2 d S . .
C2 C 0.46818(10) 0.95831(8) 0.26377(15) 0.0277(3) Uani 1 1 d . . .
H2 H 0.4415 1.0044 0.2757 0.033 Uiso 1 1 calc R . .
C3 C 0.37666(9) 0.86073(9) 0.29960(14) 0.0240(3) Uani 1 1 d . . .
C4 C 0.35859(10) 0.77104(9) 0.29900(16) 0.0305(3) Uani 1 1 d . . .
H4A H 0.3454 0.7476 0.2189 0.046 Uiso 1 1 calc R . .
H4B H 0.3083 0.7632 0.3104 0.046 Uiso 1 1 calc R . .
H4C H 0.4105 0.7445 0.3673 0.046 Uiso 1 1 calc R . .
C5 C 0.29227(9) 0.90162(10) 0.19841(15) 0.0286(3) Uani 1 1 d . . .
H5A H 0.3028 0.9595 0.1972 0.043 Uiso 1 1 calc R . .
H5B H 0.2452 0.8933 0.2168 0.043 Uiso 1 1 calc R . .
H5C H 0.2749 0.8782 0.1166 0.043 Uiso 1 1 calc R . .
C6 C 0.40468(10) 0.89608(10) 0.42859(15) 0.0319(3) Uani 1 1 d . . .
H6A H 0.4601 0.8712 0.4918 0.048 Uiso 1 1 calc R . .
H6B H 0.3591 0.8852 0.4490 0.048 Uiso 1 1 calc R . .
H6C H 0.4128 0.9544 0.4274 0.048 Uiso 1 1 calc R . .
C7 C 0.42989(9) 0.70328(8) 0.06825(13) 0.0223(3) Uani 1 1 d . . .
C8 C 0.43633(9) 0.63351(8) 0.11640(12) 0.0204(3) Uani 1 1 d . . .
C9 C 0.40034(9) 0.75400(8) -0.04077(13) 0.0221(3) Uani 1 1 d . . .
C10 C 0.35281(9) 0.82508(9) -0.05700(14) 0.0254(3) Uani 1 1 d . . .
H10 H 0.3392 0.8407 0.0046 0.031 Uiso 1 1 calc R . .
C11 C 0.32546(10) 0.87298(9) -0.16216(14) 0.0286(3) Uani 1 1 d . . .
H11 H 0.2921 0.9203 -0.1729 0.034 Uiso 1 1 calc R . .
C12 C 0.34651(10) 0.85229(9) -0.25153(14) 0.0289(3) Uani 1 1 d . . .
H12 H 0.3277 0.8852 -0.3233 0.035 Uiso 1 1 calc R . .
C13 C 0.39540(10) 0.78293(9) -0.23561(14) 0.0288(3) Uani 1 1 d . . .
H13 H 0.4108 0.7689 -0.2960 0.035 Uiso 1 1 calc R . .
C14 C 0.42181(10) 0.73398(9) -0.13115(14) 0.0259(3) Uani 1 1 d . . .
H14 H 0.4547 0.6865 -0.1213 0.031 Uiso 1 1 calc R . .
C15 C 0.40918(8) 0.54951(8) 0.09037(12) 0.0197(3) Uani 1 1 d . . .
C16 C 0.38717(10) 0.50658(9) 0.16687(13) 0.0256(3) Uani 1 1 d . . .
H16 H 0.3910 0.5322 0.2378 0.031 Uiso 1 1 calc R . .
C17 C 0.35974(10) 0.42686(9) 0.14072(14) 0.0279(3) Uani 1 1 d . . .
H17 H 0.3434 0.3988 0.1924 0.033 Uiso 1 1 calc R . .
C18 C 0.35608(10) 0.38803(9) 0.03937(14) 0.0260(3) Uani 1 1 d . . .
H18 H 0.3382 0.3333 0.0223 0.031 Uiso 1 1 calc R . .
C19 C 0.37872(10) 0.42962(8) -0.03688(13) 0.0248(3) Uani 1 1 d . . .
H19 H 0.3768 0.4032 -0.1059 0.030 Uiso 1 1 calc R . .
C20 C 0.40415(9) 0.50998(8) -0.01225(12) 0.0214(3) Uani 1 1 d . . .
H20 H 0.4183 0.5384 -0.0659 0.026 Uiso 1 1 calc R . .


_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
Co C8 1.9196(13) . ?
Co C8 1.9196(13) 2_655 ?
Co C7 1.9470(14) . ?
Co C7 1.9470(14) 2_655 ?
Co C1 1.9678(19) . ?
N C1 1.3727(16) . ?
N C2 1.3887(18) . ?
N C3 1.5028(18) . ?
C1 N 1.3727(16) 2_655 ?
C2 C2 1.335(3) 2_655 ?
C3 C4 1.522(2) . ?
C3 C6 1.534(2) . ?
C3 C5 1.5337(19) . ?
C7 C8 1.282(2) . ?
C7 C9 1.4479(19) . ?
C8 C15 1.4561(18) . ?
C9 C14 1.399(2) . ?
C9 C10 1.402(2) . ?
C10 C11 1.389(2) . ?
C11 C12 1.385(2) . ?
C12 C13 1.392(2) . ?
C13 C14 1.395(2) . ?
C15 C16 1.395(2) . ?
C15 C20 1.3975(19) . ?
C16 C17 1.389(2) . ?
C17 C18 1.388(2) . ?
C18 C19 1.388(2) . ?
C19 C20 1.3907(19) . ?

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
C8 Co C8 98.54(8) . 2_655 ?
C8 Co C7 38.71(6) . . ?
C8 Co C7 135.80(6) 2_655 . ?
C8 Co C7 135.80(6) . 2_655 ?
C8 Co C7 38.71(6) 2_655 2_655 ?
C7 Co C7 174.43(8) . 2_655 ?
C8 Co C1 130.73(4) . . ?
C8 Co C1 130.73(4) 2_655 . ?
C7 Co C1 92.79(4) . . ?
C7 Co C1 92.79(4) 2_655 . ?
C1 N C2 110.61(12) . . ?
C1 N C3 130.74(12) . . ?
C2 N C3 118.65(11) . . ?
N C1 N 104.05(16) 2_655 . ?
N C1 Co 127.97(8) 2_655 . ?
N C1 Co 127.97(8) . . ?
C2 C2 N 107.36(8) 2_655 . ?
N C3 C4 112.96(12) . . ?
N C3 C6 107.88(11) . . ?
C4 C3 C6 109.50(13) . . ?
N C3 C5 107.83(12) . . ?
C4 C3 C5 108.34(12) . . ?
C6 C3 C5 110.32(12) . . ?
C8 C7 C9 150.03(14) . . ?
C8 C7 Co 69.49(9) . . ?
C9 C7 Co 140.35(10) . . ?
C7 C8 C15 145.16(13) . . ?
C7 C8 Co 71.80(9) . . ?
C15 C8 Co 142.94(10) . . ?
C14 C9 C10 118.30(13) . . ?
C14 C9 C7 119.90(13) . . ?
C10 C9 C7 121.75(13) . . ?
C11 C10 C9 120.72(14) . . ?
C12 C11 C10 120.49(14) . . ?
C11 C12 C13 119.61(13) . . ?
C12 C13 C14 120.10(15) . . ?
C13 C14 C9 120.75(14) . . ?
C16 C15 C20 118.33(13) . . ?
C16 C15 C8 120.86(13) . . ?
C20 C15 C8 120.80(12) . . ?
C17 C16 C15 120.85(13) . . ?
C18 C17 C16 120.19(13) . . ?
C17 C18 C19 119.67(13) . . ?
C18 C19 C20 120.02(13) . . ?
C19 C20 C15 120.91(13) . . ?

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
C2 N C1 N -0.15(8) . . . 2_655 ?
C3 N C1 N 178.94(16) . . . 2_655 ?
C2 N C1 Co 179.85(8) . . . . ?
C3 N C1 Co -1.06(16) . . . . ?
C8 Co C1 N -88.50(8) . . . 2_655 ?
C8 Co C1 N 91.50(8) 2_655 . . 2_655 ?
C7 Co C1 N -80.01(8) . . . 2_655 ?
C7 Co C1 N 99.99(8) 2_655 . . 2_655 ?
C8 Co C1 N 91.50(8) . . . . ?
C8 Co C1 N -88.50(8) 2_655 . . . ?
C7 Co C1 N 99.99(8) . . . . ?
C7 Co C1 N -80.01(8) 2_655 . . . ?
C1 N C2 C2 0.4(2) . . . 2_655 ?
C3 N C2 C2 -178.81(15) . . . 2_655 ?
C1 N C3 C4 -2.01(19) . . . . ?
C2 N C3 C4 177.02(13) . . . . ?
C1 N C3 C6 119.16(13) . . . . ?
C2 N C3 C6 -61.81(16) . . . . ?
C1 N C3 C5 -121.70(13) . . . . ?
C2 N C3 C5 57.34(16) . . . . ?
C8 Co C7 C8 19.54(16) 2_655 . . . ?
C7 Co C7 C8 10.30(8) 2_655 . . . ?
C1 Co C7 C8 -169.70(8) . . . . ?
C8 Co C7 C9 -176.5(2) . . . . ?
C8 Co C7 C9 -156.92(15) 2_655 . . . ?
C7 Co C7 C9 -166.15(17) 2_655 . . . ?
C1 Co C7 C9 13.85(17) . . . . ?
C9 C7 C8 C15 -8.1(5) . . . . ?
Co C7 C8 C15 176.5(2) . . . . ?
C9 C7 C8 Co 175.5(3) . . . . ?
C8 Co C8 C7 -166.36(11) 2_655 . . . ?
C7 Co C8 C7 -178.57(2) 2_655 . . . ?
C1 Co C8 C7 13.64(11) . . . . ?
C8 Co C8 C15 16.99(14) 2_655 . . . ?
C7 Co C8 C15 -176.6(2) . . . . ?
C7 Co C8 C15 4.8(2) 2_655 . . . ?
C1 Co C8 C15 -163.01(14) . . . . ?
C8 C7 C9 C14 -52.0(3) . . . . ?
Co C7 C9 C14 121.30(16) . . . . ?
C8 C7 C9 C10 130.2(3) . . . . ?
Co C7 C9 C10 -56.4(2) . . . . ?
C14 C9 C10 C11 2.0(2) . . . . ?
C7 C9 C10 C11 179.72(13) . . . . ?
C9 C10 C11 C12 -1.5(2) . . . . ?
C10 C11 C12 C13 0.0(2) . . . . ?
C11 C12 C13 C14 1.0(2) . . . . ?
C12 C13 C14 C9 -0.5(2) . . . . ?
C10 C9 C14 C13 -1.0(2) . . . . ?
C7 C9 C14 C13 -178.74(13) . . . . ?
C7 C8 C15 C16 -139.1(2) . . . . ?
Co C8 C15 C16 35.4(2) . . . . ?
C7 C8 C15 C20 40.7(3) . . . . ?
Co C8 C15 C20 -144.92(14) . . . . ?
C20 C15 C16 C17 -0.9(2) . . . . ?
C8 C15 C16 C17 178.83(13) . . . . ?
C15 C16 C17 C18 1.7(2) . . . . ?
C16 C17 C18 C19 -1.0(2) . . . . ?
C17 C18 C19 C20 -0.6(2) . . . . ?
C18 C19 C20 C15 1.4(2) . . . . ?
C16 C15 C20 C19 -0.6(2) . . . . ?
C8 C15 C20 C19 179.62(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.041



####################################################################### 
# 
# 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_ae32fr
_database_code_depnum_ccdc_archive 'CCDC 1863902'
_audit_update_record             
;
2018-08-25 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H52 Mg2'
_chemical_formula_weight         581.44

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3199(3)
_cell_length_b                   9.8137(3)
_cell_length_c                   11.2729(3)
_cell_angle_alpha                69.434(3)
_cell_angle_beta                 87.336(3)
_cell_angle_gamma                78.887(3)
_cell_volume                     845.37(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24151
_cell_measurement_theta_min      2.4780
_cell_measurement_theta_max      31.0600

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             316
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.  
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64598
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         31.33
_reflns_number_total             5171
_reflns_number_gt                4647
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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. 

 The hydrogens at C1 were refined freely. Methyls were refined as rigid
 groups allowed to rotate but not tip. Other hydrogens were included using
 a riding model starting from calculated positions.
;

_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)+(0.0452P)²+0.3035P] 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         5171
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Mg Mg 0.61220(4) 0.56639(3) 0.41715(3) 0.01367(8) Uani 1 1 d . . .
C1 C 0.33612(10) 0.60198(9) 0.38511(8) 0.01438(16) Uani 1 1 d . . .
H1A H 0.3567(16) 0.7061(15) 0.3527(13) 0.025(3) Uiso 1 1 d . . .
H1B H 0.2248(17) 0.6183(15) 0.4206(13) 0.026(3) Uiso 1 1 d . . .
C2 C 0.31800(10) 0.55693(10) 0.26734(8) 0.01479(16) Uani 1 1 d . . .
C3 C 0.49029(11) 0.51308(9) 0.22111(8) 0.01482(16) Uani 1 1 d . . .
C4 C 0.59781(11) 0.38593(10) 0.29761(9) 0.01811(17) Uani 1 1 d . . .
H4 H 0.5600 0.3247 0.3752 0.022 Uiso 1 1 calc R . .
C5 C 0.75856(12) 0.34765(11) 0.26226(11) 0.0239(2) Uani 1 1 d . . .
H5 H 0.8287 0.2614 0.3156 0.029 Uiso 1 1 calc R . .
C6 C 0.81565(13) 0.43552(13) 0.14936(11) 0.0266(2) Uani 1 1 d . . .
H6 H 0.9254 0.4109 0.1254 0.032 Uiso 1 1 calc R . .
C7 C 0.71117(13) 0.55938(12) 0.07201(10) 0.0241(2) Uani 1 1 d . . .
H7 H 0.7492 0.6190 -0.0062 0.029 Uiso 1 1 calc R . .
C8 C 0.55091(12) 0.59790(11) 0.10713(9) 0.01910(18) Uani 1 1 d . . .
H8 H 0.4815 0.6836 0.0524 0.023 Uiso 1 1 calc R . .
C9 C 0.22930(12) 0.42462(11) 0.30392(9) 0.02106(19) Uani 1 1 d . . .
H9A H 0.2908 0.3414 0.3726 0.032 Uiso 1 1 calc R . .
H9B H 0.2217 0.3951 0.2302 0.032 Uiso 1 1 calc R . .
H9C H 0.1189 0.4531 0.3323 0.032 Uiso 1 1 calc R . .
C10 C 0.21428(12) 0.68570(11) 0.16315(9) 0.02108(19) Uani 1 1 d . . .
H10A H 0.1040 0.7083 0.1942 0.032 Uiso 1 1 calc R . .
H10B H 0.2072 0.6578 0.0885 0.032 Uiso 1 1 calc R . .
H10C H 0.2654 0.7733 0.1402 0.032 Uiso 1 1 calc R . .
C11 C 0.77594(10) 0.71311(9) 0.33589(9) 0.01489(16) Uani 1 1 d . . .
H11A H 0.8646 0.6883 0.3998 0.018 Uiso 1 1 calc R . .
H11B H 0.8266 0.6864 0.2639 0.018 Uiso 1 1 calc R . .
C12 C 0.72361(10) 0.88404(9) 0.28642(8) 0.01318(15) Uani 1 1 d . . .
C13 C 0.87603(10) 0.95615(9) 0.26157(8) 0.01331(15) Uani 1 1 d . . .
C14 C 0.91841(11) 1.04240(10) 0.14133(9) 0.01666(17) Uani 1 1 d . . .
H14 H 0.8488 1.0609 0.0707 0.020 Uiso 1 1 calc R . .
C15 C 1.06081(12) 1.10218(10) 0.12228(10) 0.02006(18) Uani 1 1 d . . .
H15 H 1.0870 1.1601 0.0392 0.024 Uiso 1 1 calc R . .
C16 C 1.16406(11) 1.07773(10) 0.22339(10) 0.02105(19) Uani 1 1 d . . .
H16 H 1.2608 1.1186 0.2105 0.025 Uiso 1 1 calc R . .
C17 C 1.12371(11) 0.99229(11) 0.34437(10) 0.01974(18) Uani 1 1 d . . .
H17 H 1.1933 0.9748 0.4147 0.024 Uiso 1 1 calc R . .
C18 C 0.98245(11) 0.93243(10) 0.36285(9) 0.01621(17) Uani 1 1 d . . .
H18 H 0.9572 0.8740 0.4460 0.019 Uiso 1 1 calc R . .
C19 C 0.61682(11) 0.93300(11) 0.16613(9) 0.01887(17) Uani 1 1 d . . .
H19A H 0.5851 1.0413 0.1335 0.028 Uiso 1 1 calc R . .
H19B H 0.5183 0.8890 0.1860 0.028 Uiso 1 1 calc R . .
H19C H 0.6788 0.9000 0.1019 0.028 Uiso 1 1 calc R . .
C20 C 0.61922(11) 0.93559(10) 0.38472(9) 0.01789(17) Uani 1 1 d . . .
H20A H 0.6818 0.9013 0.4647 0.027 Uiso 1 1 calc R . .
H20B H 0.5189 0.8942 0.3988 0.027 Uiso 1 1 calc R . .
H20C H 0.5905 1.0440 0.3531 0.027 Uiso 1 1 calc R . .


_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
Mg C11 2.1170(9) . ?
Mg C1 2.2609(9) 2_666 ?
Mg C1 2.2820(9) . ?
Mg C4 2.5961(9) . ?
Mg C3 2.7223(9) . ?
Mg Mg 2.7524(6) 2_666 ?
C1 C2 1.5612(12) . ?
C1 Mg 2.2609(9) 2_666 ?
C2 C10 1.5337(13) . ?
C2 C3 1.5368(12) . ?
C2 C9 1.5380(13) . ?
C3 C8 1.3958(13) . ?
C3 C4 1.4094(12) . ?
C4 C5 1.3966(13) . ?
C5 C6 1.3855(16) . ?
C6 C7 1.3828(16) . ?
C7 C8 1.3926(13) . ?
C11 C12 1.5487(12) . ?
C12 C19 1.5327(12) . ?
C12 C13 1.5365(11) . ?
C12 C20 1.5404(12) . ?
C13 C14 1.3938(12) . ?
C13 C18 1.4033(12) . ?
C14 C15 1.3963(12) . ?
C15 C16 1.3835(15) . ?
C16 C17 1.3922(14) . ?
C17 C18 1.3882(12) . ?

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
C11 Mg C1 119.65(4) . 2_666 ?
C11 Mg C1 129.32(4) . . ?
C1 Mg C1 105.42(3) 2_666 . ?
C11 Mg C4 113.24(3) . . ?
C1 Mg C4 98.64(3) 2_666 . ?
C1 Mg C4 79.06(3) . . ?
C11 Mg C3 105.87(3) . . ?
C1 Mg C3 124.59(3) 2_666 . ?
C1 Mg C3 59.46(3) . . ?
C4 Mg C3 30.62(3) . . ?
C11 Mg Mg 158.70(3) . 2_666 ?
C1 Mg Mg 53.06(2) 2_666 2_666 ?
C1 Mg Mg 52.36(2) . 2_666 ?
C4 Mg Mg 88.06(3) . 2_666 ?
C3 Mg Mg 92.59(2) . 2_666 ?
C2 C1 Mg 122.57(6) . 2_666 ?
C2 C1 Mg 104.54(5) . . ?
Mg C1 Mg 74.58(3) 2_666 . ?
C10 C2 C3 111.38(7) . . ?
C10 C2 C9 107.51(7) . . ?
C3 C2 C9 109.55(7) . . ?
C10 C2 C1 110.08(7) . . ?
C3 C2 C1 108.29(7) . . ?
C9 C2 C1 110.03(7) . . ?
C8 C3 C4 116.94(8) . . ?
C8 C3 C2 122.94(8) . . ?
C4 C3 C2 120.06(8) . . ?
C8 C3 Mg 109.65(6) . . ?
C4 C3 Mg 69.74(5) . . ?
C2 C3 Mg 87.68(5) . . ?
C5 C4 C3 121.65(9) . . ?
C5 C4 Mg 105.00(6) . . ?
C3 C4 Mg 79.64(5) . . ?
C6 C5 C4 119.94(9) . . ?
C7 C6 C5 119.27(9) . . ?
C6 C7 C8 120.90(10) . . ?
C7 C8 C3 121.29(9) . . ?
C12 C11 Mg 123.60(6) . . ?
C19 C12 C13 111.51(7) . . ?
C19 C12 C20 107.24(7) . . ?
C13 C12 C20 108.38(7) . . ?
C19 C12 C11 109.15(7) . . ?
C13 C12 C11 109.93(7) . . ?
C20 C12 C11 110.60(7) . . ?
C14 C13 C18 117.08(8) . . ?
C14 C13 C12 123.31(8) . . ?
C18 C13 C12 119.59(8) . . ?
C13 C14 C15 121.51(9) . . ?
C16 C15 C14 120.54(9) . . ?
C15 C16 C17 118.87(8) . . ?
C18 C17 C16 120.42(9) . . ?
C17 C18 C13 121.58(9) . . ?

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
C11 Mg C1 C2 86.87(6) . . . . ?
C1 Mg C1 C2 -120.35(6) 2_666 . . . ?
C4 Mg C1 C2 -24.30(5) . . . . ?
C3 Mg C1 C2 1.05(5) . . . . ?
Mg Mg C1 C2 -120.35(6) 2_666 . . . ?
C11 Mg C1 Mg -152.77(4) . . . 2_666 ?
C1 Mg C1 Mg 0.0 2_666 . . 2_666 ?
C4 Mg C1 Mg 96.05(3) . . . 2_666 ?
C3 Mg C1 Mg 121.41(3) . . . 2_666 ?
Mg C1 C2 C10 155.55(6) 2_666 . . . ?
Mg C1 C2 C10 -123.67(6) . . . . ?
Mg C1 C2 C3 -82.47(8) 2_666 . . . ?
Mg C1 C2 C3 -1.69(8) . . . . ?
Mg C1 C2 C9 37.24(9) 2_666 . . . ?
Mg C1 C2 C9 118.02(7) . . . . ?
C10 C2 C3 C8 10.54(12) . . . . ?
C9 C2 C3 C8 129.35(9) . . . . ?
C1 C2 C3 C8 -110.63(9) . . . . ?
C10 C2 C3 C4 -172.53(8) . . . . ?
C9 C2 C3 C4 -53.72(10) . . . . ?
C1 C2 C3 C4 66.29(10) . . . . ?
C10 C2 C3 Mg 122.55(7) . . . . ?
C9 C2 C3 Mg -118.64(6) . . . . ?
C1 C2 C3 Mg 1.37(6) . . . . ?
C11 Mg C3 C8 -3.41(7) . . . . ?
C1 Mg C3 C8 -148.58(6) 2_666 . . . ?
C1 Mg C3 C8 123.25(7) . . . . ?
C4 Mg C3 C8 -112.39(9) . . . . ?
Mg Mg C3 C8 165.83(6) 2_666 . . . ?
C11 Mg C3 C4 108.98(6) . . . . ?
C1 Mg C3 C4 -36.18(7) 2_666 . . . ?
C1 Mg C3 C4 -124.35(6) . . . . ?
Mg Mg C3 C4 -81.78(5) 2_666 . . . ?
C11 Mg C3 C2 -127.70(5) . . . . ?
C1 Mg C3 C2 87.14(6) 2_666 . . . ?
C1 Mg C3 C2 -1.04(5) . . . . ?
C4 Mg C3 C2 123.32(8) . . . . ?
Mg Mg C3 C2 41.54(5) 2_666 . . . ?
C8 C3 C4 C5 1.05(13) . . . . ?
C2 C3 C4 C5 -176.06(8) . . . . ?
Mg C3 C4 C5 -101.33(9) . . . . ?
C8 C3 C4 Mg 102.38(7) . . . . ?
C2 C3 C4 Mg -74.72(7) . . . . ?
C11 Mg C4 C5 38.35(8) . . . . ?
C1 Mg C4 C5 -89.22(7) 2_666 . . . ?
C1 Mg C4 C5 166.63(7) . . . . ?
C3 Mg C4 C5 120.22(9) . . . . ?
Mg Mg C4 C5 -141.38(7) 2_666 . . . ?
C11 Mg C4 C3 -81.87(6) . . . . ?
C1 Mg C4 C3 150.56(5) 2_666 . . . ?
C1 Mg C4 C3 46.40(5) . . . . ?
Mg Mg C4 C3 98.39(5) 2_666 . . . ?
C3 C4 C5 C6 -0.11(14) . . . . ?
Mg C4 C5 C6 -87.05(9) . . . . ?
C4 C5 C6 C7 -0.96(15) . . . . ?
C5 C6 C7 C8 1.06(15) . . . . ?
C6 C7 C8 C3 -0.08(15) . . . . ?
C4 C3 C8 C7 -0.95(13) . . . . ?
C2 C3 C8 C7 176.06(8) . . . . ?
Mg C3 C8 C7 75.69(9) . . . . ?
C1 Mg C11 C12 -123.12(7) 2_666 . . . ?
C1 Mg C11 C12 26.38(9) . . . . ?
C4 Mg C11 C12 121.25(7) . . . . ?
C3 Mg C11 C12 89.64(7) . . . . ?
Mg Mg C11 C12 -59.47(12) 2_666 . . . ?
Mg C11 C12 C19 -69.97(9) . . . . ?
Mg C11 C12 C13 167.44(6) . . . . ?
Mg C11 C12 C20 47.79(9) . . . . ?
C19 C12 C13 C14 -6.25(11) . . . . ?
C20 C12 C13 C14 -124.07(9) . . . . ?
C11 C12 C13 C14 114.94(9) . . . . ?
C19 C12 C13 C18 175.57(8) . . . . ?
C20 C12 C13 C18 57.75(10) . . . . ?
C11 C12 C13 C18 -63.24(10) . . . . ?
C18 C13 C14 C15 0.24(13) . . . . ?
C12 C13 C14 C15 -177.98(8) . . . . ?
C13 C14 C15 C16 -0.35(14) . . . . ?
C14 C15 C16 C17 0.13(14) . . . . ?
C15 C16 C17 C18 0.19(14) . . . . ?
C16 C17 C18 C13 -0.30(14) . . . . ?
C14 C13 C18 C17 0.08(13) . . . . ?
C12 C13 C18 C17 178.37(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.932
_diffrn_reflns_theta_full        30.50
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_anen19
_database_code_depnum_ccdc_archive 'CCDC 1863899'
_audit_update_record             
;
2018-08-25 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H36 Co P2'
_chemical_formula_weight         397.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

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

_cell_length_a                   13.5926(4)
_cell_length_b                   17.2078(7)
_cell_length_c                   17.6656(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4132.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14761
_cell_measurement_theta_min      4.8570
_cell_measurement_theta_max      75.5320

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    7.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.38102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59496
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.84
_diffrn_reflns_theta_max         76.51
_reflns_number_total             4316
_reflns_number_gt                3936
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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)+(0.0314P)²+3.2530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4316
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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
Co Co 0.60807(2) 0.27706(2) 0.708136(19) 0.01621(9) Uani 1 1 d . . .
P1 P 0.59162(4) 0.15527(3) 0.74727(3) 0.01714(12) Uani 1 1 d . . .
P2 P 0.53220(4) 0.30974(3) 0.81302(3) 0.01781(12) Uani 1 1 d . . .
C1 C 0.67888(15) 0.26095(13) 0.61208(13) 0.0188(4) Uani 1 1 d . . .
C2 C 0.68948(15) 0.32864(13) 0.56684(12) 0.0179(4) Uani 1 1 d . . .
C3 C 0.74562(17) 0.32736(14) 0.50047(13) 0.0224(5) Uani 1 1 d . . .
H3 H 0.7522 0.3734 0.4713 0.027 Uiso 1 1 calc R . .
C4 C 0.79185(17) 0.25955(14) 0.47674(13) 0.0237(5) Uani 1 1 d . . .
H4 H 0.8297 0.2592 0.4316 0.028 Uiso 1 1 calc R . .
C5 C 0.78228(17) 0.19263(14) 0.51937(14) 0.0239(5) Uani 1 1 d . . .
H5 H 0.8132 0.1459 0.5034 0.029 Uiso 1 1 calc R . .
C6 C 0.72696(16) 0.19410(13) 0.58602(13) 0.0213(5) Uani 1 1 d . . .
H6 H 0.7217 0.1477 0.6149 0.026 Uiso 1 1 calc R . .
C7 C 0.63388(17) 0.39939(13) 0.59408(13) 0.0211(5) Uani 1 1 d . . .
C8 C 0.62215(17) 0.38928(13) 0.67997(13) 0.0213(5) Uani 1 1 d . . .
H8A H 0.5634 0.4182 0.6972 0.026 Uiso 1 1 calc R . .
H8B H 0.6803 0.4114 0.7059 0.026 Uiso 1 1 calc R . .
C9 C 0.53138(18) 0.39959(15) 0.55682(14) 0.0276(5) Uani 1 1 d . . .
H9A H 0.5386 0.4045 0.5018 0.041 Uiso 1 1 calc R . .
H9B H 0.4930 0.4435 0.5762 0.041 Uiso 1 1 calc R . .
H9C H 0.4973 0.3509 0.5687 0.041 Uiso 1 1 calc R . .
C10 C 0.6861(2) 0.47624(14) 0.57548(15) 0.0306(6) Uani 1 1 d . . .
H10A H 0.7537 0.4745 0.5947 0.046 Uiso 1 1 calc R . .
H10B H 0.6507 0.5194 0.5994 0.046 Uiso 1 1 calc R . .
H10C H 0.6871 0.4838 0.5205 0.046 Uiso 1 1 calc R . .
C11 C 0.50241(16) 0.15295(13) 0.82662(13) 0.0217(5) Uani 1 1 d . . .
H11A H 0.4345 0.1516 0.8065 0.026 Uiso 1 1 calc R . .
H11B H 0.5129 0.1056 0.8574 0.026 Uiso 1 1 calc R . .
C12 C 0.51642(18) 0.22507(13) 0.87569(13) 0.0234(5) Uani 1 1 d . . .
H12A H 0.5751 0.2188 0.9083 0.028 Uiso 1 1 calc R . .
H12B H 0.4583 0.2327 0.9087 0.028 Uiso 1 1 calc R . .
C13 C 0.70268(16) 0.11181(14) 0.78904(13) 0.0222(5) Uani 1 1 d . . .
H13A H 0.7538 0.1097 0.7492 0.027 Uiso 1 1 calc R . .
H13B H 0.7269 0.1474 0.8289 0.027 Uiso 1 1 calc R . .
C14 C 0.69379(19) 0.03086(14) 0.82365(16) 0.0309(6) Uani 1 1 d . . .
H14A H 0.6423 0.0311 0.8625 0.046 Uiso 1 1 calc R . .
H14B H 0.7567 0.0161 0.8467 0.046 Uiso 1 1 calc R . .
H14C H 0.6767 -0.0066 0.7840 0.046 Uiso 1 1 calc R . .
C15 C 0.54384(17) 0.07858(13) 0.68477(13) 0.0222(5) Uani 1 1 d . . .
H15A H 0.5973 0.0596 0.6515 0.027 Uiso 1 1 calc R . .
H15B H 0.5204 0.0343 0.7157 0.027 Uiso 1 1 calc R . .
C16 C 0.45939(17) 0.10925(14) 0.63631(13) 0.0249(5) Uani 1 1 d . . .
H16A H 0.4050 0.1255 0.6692 0.037 Uiso 1 1 calc R . .
H16B H 0.4367 0.0682 0.6021 0.037 Uiso 1 1 calc R . .
H16C H 0.4822 0.1538 0.6066 0.037 Uiso 1 1 calc R . .
C17 C 0.58970(18) 0.38263(14) 0.87412(13) 0.0239(5) Uani 1 1 d . . .
H17A H 0.6574 0.3652 0.8860 0.029 Uiso 1 1 calc R . .
H17B H 0.5951 0.4318 0.8453 0.029 Uiso 1 1 calc R . .
C18 C 0.5368(2) 0.39959(16) 0.94853(14) 0.0335(6) Uani 1 1 d . . .
H18A H 0.4701 0.4184 0.9379 0.050 Uiso 1 1 calc R . .
H18B H 0.5731 0.4394 0.9767 0.050 Uiso 1 1 calc R . .
H18C H 0.5331 0.3519 0.9788 0.050 Uiso 1 1 calc R . .
C19 C 0.40739(16) 0.34712(14) 0.79745(14) 0.0238(5) Uani 1 1 d . . .
H19A H 0.3684 0.3401 0.8443 0.029 Uiso 1 1 calc R . .
H19B H 0.4109 0.4035 0.7867 0.029 Uiso 1 1 calc R . .
C20 C 0.35525(18) 0.30651(16) 0.73209(15) 0.0297(5) Uani 1 1 d . . .
H20A H 0.3978 0.3071 0.6873 0.045 Uiso 1 1 calc R . .
H20B H 0.2937 0.3337 0.7207 0.045 Uiso 1 1 calc R . .
H20C H 0.3408 0.2526 0.7463 0.045 Uiso 1 1 calc R . .


_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
Co C1 1.970(2) . ?
Co C8 2.003(2) . ?
Co P2 2.1938(6) . ?
Co P1 2.2181(6) . ?
P1 C15 1.839(2) . ?
P1 C13 1.839(2) . ?
P1 C11 1.854(2) . ?
P2 C17 1.830(2) . ?
P2 C19 1.835(2) . ?
P2 C12 1.842(2) . ?
C1 C6 1.401(3) . ?
C1 C2 1.420(3) . ?
C2 C3 1.399(3) . ?
C2 C7 1.512(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.382(3) . ?
C5 C6 1.397(3) . ?
C7 C8 1.535(3) . ?
C7 C10 1.536(3) . ?
C7 C9 1.541(3) . ?
C11 C12 1.526(3) . ?
C13 C14 1.526(3) . ?
C15 C16 1.526(3) . ?
C17 C18 1.527(3) . ?
C19 C20 1.525(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
C1 Co C8 82.82(9) . . ?
C1 Co P2 173.22(7) . . ?
C8 Co P2 90.43(7) . . ?
C1 Co P1 100.65(7) . . ?
C8 Co P1 176.20(7) . . ?
P2 Co P1 86.08(2) . . ?
C15 P1 C13 103.82(11) . . ?
C15 P1 C11 101.97(11) . . ?
C13 P1 C11 102.98(11) . . ?
C15 P1 Co 121.77(8) . . ?
C13 P1 Co 115.25(8) . . ?
C11 P1 Co 108.78(8) . . ?
C17 P2 C19 104.06(11) . . ?
C17 P2 C12 103.73(11) . . ?
C19 P2 C12 105.05(11) . . ?
C17 P2 Co 118.24(8) . . ?
C19 P2 Co 113.45(8) . . ?
C12 P2 Co 111.07(8) . . ?
C6 C1 C2 116.2(2) . . ?
C6 C1 Co 128.78(18) . . ?
C2 C1 Co 114.77(16) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 C7 123.5(2) . . ?
C1 C2 C7 115.51(19) . . ?
C4 C3 C2 120.8(2) . . ?
C5 C4 C3 119.5(2) . . ?
C4 C5 C6 119.7(2) . . ?
C5 C6 C1 122.9(2) . . ?
C2 C7 C8 105.98(18) . . ?
C2 C7 C10 113.22(19) . . ?
C8 C7 C10 110.9(2) . . ?
C2 C7 C9 108.53(19) . . ?
C8 C7 C9 109.18(19) . . ?
C10 C7 C9 108.9(2) . . ?
C7 C8 Co 111.38(15) . . ?
C12 C11 P1 109.29(15) . . ?
C11 C12 P2 108.45(16) . . ?
C14 C13 P1 117.84(16) . . ?
C16 C15 P1 110.75(16) . . ?
C18 C17 P2 115.96(18) . . ?
C20 C19 P2 112.49(16) . . ?

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
C1 Co P1 C15 -49.50(11) . . . . ?
C8 Co P1 C15 154.9(11) . . . . ?
P2 Co P1 C15 131.40(9) . . . . ?
C1 Co P1 C13 77.57(11) . . . . ?
C8 Co P1 C13 -78.1(11) . . . . ?
P2 Co P1 C13 -101.53(9) . . . . ?
C1 Co P1 C11 -167.42(10) . . . . ?
C8 Co P1 C11 36.9(11) . . . . ?
P2 Co P1 C11 13.48(8) . . . . ?
C1 Co P2 C17 -44.6(6) . . . . ?
C8 Co P2 C17 -50.66(11) . . . . ?
P1 Co P2 C17 127.83(9) . . . . ?
C1 Co P2 C19 77.6(6) . . . . ?
C8 Co P2 C19 71.59(11) . . . . ?
P1 Co P2 C19 -109.92(9) . . . . ?
C1 Co P2 C12 -164.3(6) . . . . ?
C8 Co P2 C12 -170.36(11) . . . . ?
P1 Co P2 C12 8.13(9) . . . . ?
C8 Co C1 C6 164.1(2) . . . . ?
P2 Co C1 C6 158.0(4) . . . . ?
P1 Co C1 C6 -14.4(2) . . . . ?
C8 Co C1 C2 -9.76(16) . . . . ?
P2 Co C1 C2 -15.8(7) . . . . ?
P1 Co C1 C2 171.82(14) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
Co C1 C2 C3 174.27(17) . . . . ?
C6 C1 C2 C7 177.67(19) . . . . ?
Co C1 C2 C7 -7.7(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C7 C2 C3 C4 -177.3(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
Co C1 C6 C5 -173.98(17) . . . . ?
C3 C2 C7 C8 -155.8(2) . . . . ?
C1 C2 C7 C8 26.2(3) . . . . ?
C3 C2 C7 C10 -34.0(3) . . . . ?
C1 C2 C7 C10 148.0(2) . . . . ?
C3 C2 C7 C9 87.1(3) . . . . ?
C1 C2 C7 C9 -90.9(2) . . . . ?
C2 C7 C8 Co -33.1(2) . . . . ?
C10 C7 C8 Co -156.37(16) . . . . ?
C9 C7 C8 Co 83.6(2) . . . . ?
C1 Co C8 C7 24.58(16) . . . . ?
P2 Co C8 C7 -156.13(15) . . . . ?
P1 Co C8 C7 -180(100) . . . . ?
C15 P1 C11 C12 -167.18(16) . . . . ?
C13 P1 C11 C12 85.39(17) . . . . ?
Co P1 C11 C12 -37.34(17) . . . . ?
P1 C11 C12 P2 43.26(19) . . . . ?
C17 P2 C12 C11 -160.90(16) . . . . ?
C19 P2 C12 C11 90.15(17) . . . . ?
Co P2 C12 C11 -32.88(17) . . . . ?
C15 P1 C13 C14 -49.8(2) . . . . ?
C11 P1 C13 C14 56.2(2) . . . . ?
Co P1 C13 C14 174.50(16) . . . . ?
C13 P1 C15 C16 -171.64(16) . . . . ?
C11 P1 C15 C16 81.58(18) . . . . ?
Co P1 C15 C16 -39.64(19) . . . . ?
C19 P2 C17 C18 56.6(2) . . . . ?
C12 P2 C17 C18 -53.1(2) . . . . ?
Co P2 C17 C18 -176.51(16) . . . . ?
C17 P2 C19 C20 165.21(18) . . . . ?
C12 P2 C19 C20 -86.1(2) . . . . ?
Co P2 C19 C20 35.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.058


####################################################################### 
# 
# 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_anen12_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 1863895'
_audit_update_record             
;
2018-08-25 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H46 Co N2 Si2'
_chemical_formula_weight         441.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   15.4002(7)
_cell_length_b                   9.5019(3)
_cell_length_c                   17.5196(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.785(4)
_cell_angle_gamma                90.00
_cell_volume                     2563.43(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11899
_cell_measurement_theta_min      14.7210
_cell_measurement_theta_max      75.7240

_exptl_crystal_description       needle
_exptl_crystal_colour            'light green'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_absorpt_coefficient_mu    6.180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.20621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_exptl_special_details           
;
 The crystal was non-merohedrally twinned by 180 degree rotation about the
 c axis.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6735
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.80
_diffrn_reflns_theta_max         76.53
_reflns_number_total             6735
_reflns_number_gt                6199
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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.

 The structure was refined using the "HKLF 5" method for non-merohedral
 twins. The twin volume ratios refined to 0.650/0.350(2). All equivalents
 are merged during the untwinning analysis. Because of overlapping, the
 numbers of reflections should be interpreted with caution.
;

_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)+(0.0536P)²+3.8920P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6735
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1207
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
Co Co 0.75338(3) 0.75956(5) 0.58664(3) 0.01899(12) Uani 1 1 d . . .
Si1 Si 0.53096(5) 0.78201(9) 0.60474(5) 0.02377(18) Uani 1 1 d . . .
Si2 Si 0.97135(5) 0.80754(9) 0.62293(5) 0.02189(18) Uani 1 1 d . . .
N1 N 0.75697(15) 0.4441(2) 0.55078(12) 0.0179(4) Uani 1 1 d . . .
N2 N 0.75365(15) 0.5622(2) 0.44510(12) 0.0173(4) Uani 1 1 d . . .
C1 C 0.75633(17) 0.5781(3) 0.52272(15) 0.0185(5) Uani 1 1 d . . .
C2 C 0.75492(18) 0.3456(3) 0.49153(16) 0.0207(5) Uani 1 1 d . . .
C3 C 0.75339(17) 0.4198(3) 0.42540(15) 0.0197(5) Uani 1 1 d . . .
C4 C 0.76721(18) 0.4075(3) 0.63425(16) 0.0223(6) Uani 1 1 d . . .
C5 C 0.7584(2) 0.5398(3) 0.68276(16) 0.0232(6) Uani 1 1 d . . .
H5A H 0.8052 0.6056 0.6706 0.035 Uiso 1 1 calc R . .
H5B H 0.7621 0.5145 0.7369 0.035 Uiso 1 1 calc R . .
H5C H 0.7022 0.5843 0.6719 0.035 Uiso 1 1 calc R . .
C6 C 0.6966(2) 0.3042(4) 0.6581(2) 0.0343(7) Uani 1 1 d . . .
H6A H 0.6401 0.3372 0.6389 0.051 Uiso 1 1 calc R . .
H6B H 0.6954 0.2982 0.7139 0.051 Uiso 1 1 calc R . .
H6C H 0.7089 0.2111 0.6368 0.051 Uiso 1 1 calc R . .
C7 C 0.8582(2) 0.3468(4) 0.6475(2) 0.0340(8) Uani 1 1 d . . .
H7A H 0.8638 0.2583 0.6193 0.051 Uiso 1 1 calc R . .
H7B H 0.8675 0.3292 0.7021 0.051 Uiso 1 1 calc R . .
H7C H 0.9017 0.4140 0.6296 0.051 Uiso 1 1 calc R . .
C8 C 0.7529(2) 0.1893(3) 0.49967(18) 0.0282(6) Uani 1 1 d . . .
H8A H 0.6950 0.1598 0.5158 0.042 Uiso 1 1 calc R . .
H8B H 0.7962 0.1600 0.5380 0.042 Uiso 1 1 calc R . .
H8C H 0.7661 0.1456 0.4505 0.042 Uiso 1 1 calc R . .
C9 C 0.7513(2) 0.3596(3) 0.34640(16) 0.0258(6) Uani 1 1 d . . .
H9A H 0.7679 0.2601 0.3484 0.039 Uiso 1 1 calc R . .
H9B H 0.7921 0.4111 0.3143 0.039 Uiso 1 1 calc R . .
H9C H 0.6925 0.3683 0.3248 0.039 Uiso 1 1 calc R . .
C10 C 0.75573(19) 0.6816(3) 0.38896(15) 0.0212(5) Uani 1 1 d . . .
C11 C 0.7484(2) 0.8214(3) 0.42972(17) 0.0283(6) Uani 1 1 d . . .
H11A H 0.6930 0.8256 0.4565 0.043 Uiso 1 1 calc R . .
H11B H 0.7510 0.8980 0.3924 0.043 Uiso 1 1 calc R . .
H11C H 0.7964 0.8310 0.4666 0.043 Uiso 1 1 calc R . .
C12 C 0.8430(2) 0.6787(4) 0.34740(19) 0.0308(7) Uani 1 1 d . . .
H12A H 0.8906 0.6867 0.3848 0.046 Uiso 1 1 calc R . .
H12B H 0.8455 0.7577 0.3115 0.046 Uiso 1 1 calc R . .
H12C H 0.8484 0.5899 0.3194 0.046 Uiso 1 1 calc R . .
C13 C 0.6780(2) 0.6695(4) 0.3336(2) 0.0309(7) Uani 1 1 d . . .
H13A H 0.6868 0.5895 0.2993 0.046 Uiso 1 1 calc R . .
H13B H 0.6729 0.7562 0.3036 0.046 Uiso 1 1 calc R . .
H13C H 0.6248 0.6551 0.3627 0.046 Uiso 1 1 calc R . .
C14 C 0.63986(18) 0.8609(3) 0.61138(18) 0.0235(6) Uani 1 1 d . . .
H14A H 0.6465 0.8953 0.6645 0.028 Uiso 1 1 calc R . .
H14B H 0.6381 0.9456 0.5785 0.028 Uiso 1 1 calc R . .
C15 C 0.5048(2) 0.7116(5) 0.5073(2) 0.0427(9) Uani 1 1 d . . .
H15A H 0.5080 0.7880 0.4698 0.064 Uiso 1 1 calc R . .
H15B H 0.4461 0.6719 0.5067 0.064 Uiso 1 1 calc R . .
H15C H 0.5467 0.6381 0.4942 0.064 Uiso 1 1 calc R . .
C16 C 0.4442(2) 0.9132(4) 0.6289(3) 0.0414(9) Uani 1 1 d . . .
H16A H 0.4558 0.9519 0.6799 0.062 Uiso 1 1 calc R . .
H16B H 0.3874 0.8665 0.6282 0.062 Uiso 1 1 calc R . .
H16C H 0.4441 0.9896 0.5913 0.062 Uiso 1 1 calc R . .
C17 C 0.5179(2) 0.6309(5) 0.6722(3) 0.0486(11) Uani 1 1 d . . .
H17A H 0.5520 0.5505 0.6543 0.073 Uiso 1 1 calc R . .
H17B H 0.4565 0.6044 0.6743 0.073 Uiso 1 1 calc R . .
H17C H 0.5384 0.6586 0.7232 0.073 Uiso 1 1 calc R . .
C18 C 0.86075(18) 0.8795(3) 0.61438(18) 0.0230(6) Uani 1 1 d . . .
H18A H 0.8632 0.9558 0.5760 0.028 Uiso 1 1 calc R . .
H18B H 0.8482 0.9251 0.6638 0.028 Uiso 1 1 calc R . .
C19 C 0.9987(2) 0.6945(4) 0.5395(2) 0.0345(8) Uani 1 1 d . . .
H19A H 0.9573 0.6164 0.5359 0.052 Uiso 1 1 calc R . .
H19B H 1.0576 0.6572 0.5462 0.052 Uiso 1 1 calc R . .
H19C H 0.9955 0.7507 0.4926 0.052 Uiso 1 1 calc R . .
C20 C 1.0547(2) 0.9526(4) 0.6272(2) 0.0333(8) Uani 1 1 d . . .
H20A H 1.0576 0.9990 0.5773 0.050 Uiso 1 1 calc R . .
H20B H 1.1116 0.9127 0.6404 0.050 Uiso 1 1 calc R . .
H20C H 1.0382 1.0215 0.6660 0.050 Uiso 1 1 calc R . .
C21 C 0.98849(19) 0.7022(4) 0.7125(2) 0.0325(7) Uani 1 1 d . . .
H21A H 0.9783 0.7621 0.7570 0.049 Uiso 1 1 calc R . .
H21B H 1.0482 0.6667 0.7144 0.049 Uiso 1 1 calc R . .
H21C H 0.9479 0.6228 0.7128 0.049 Uiso 1 1 calc R . .


_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
Co C14 2.048(3) . ?
Co C1 2.057(3) . ?
Co C18 2.061(3) . ?
Si1 C14 1.839(3) . ?
Si1 C17 1.872(4) . ?
Si1 C15 1.873(4) . ?
Si1 C16 1.880(4) . ?
Si2 C18 1.840(3) . ?
Si2 C19 1.867(4) . ?
Si2 C21 1.877(4) . ?
Si2 C20 1.884(3) . ?
N1 C1 1.365(3) . ?
N1 C2 1.398(3) . ?
N1 C4 1.509(3) . ?
N2 C1 1.368(3) . ?
N2 C3 1.396(3) . ?
N2 C10 1.503(3) . ?
C2 C3 1.356(4) . ?
C2 C8 1.492(4) . ?
C3 C9 1.497(4) . ?
C4 C5 1.524(4) . ?
C4 C6 1.528(4) . ?
C4 C7 1.531(4) . ?
C10 C11 1.513(4) . ?
C10 C13 1.534(4) . ?
C10 C12 1.537(4) . ?

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
C14 Co C1 122.33(12) . . ?
C14 Co C18 112.00(11) . . ?
C1 Co C18 124.63(11) . . ?
C14 Si1 C17 112.25(15) . . ?
C14 Si1 C15 112.83(16) . . ?
C17 Si1 C15 106.1(2) . . ?
C14 Si1 C16 111.46(16) . . ?
C17 Si1 C16 106.47(19) . . ?
C15 Si1 C16 107.31(19) . . ?
C18 Si2 C19 111.62(15) . . ?
C18 Si2 C21 112.70(14) . . ?
C19 Si2 C21 108.49(17) . . ?
C18 Si2 C20 111.16(15) . . ?
C19 Si2 C20 106.91(16) . . ?
C21 Si2 C20 105.62(16) . . ?
C1 N1 C2 110.9(2) . . ?
C1 N1 C4 124.3(2) . . ?
C2 N1 C4 124.5(2) . . ?
C1 N2 C3 110.7(2) . . ?
C1 N2 C10 124.5(2) . . ?
C3 N2 C10 124.8(2) . . ?
N1 C1 N2 104.8(2) . . ?
N1 C1 Co 125.88(19) . . ?
N2 C1 Co 129.28(19) . . ?
C3 C2 N1 106.6(2) . . ?
C3 C2 C8 126.8(3) . . ?
N1 C2 C8 126.6(2) . . ?
C2 C3 N2 107.0(2) . . ?
C2 C3 C9 126.2(3) . . ?
N2 C3 C9 126.7(2) . . ?
N1 C4 C5 110.0(2) . . ?
N1 C4 C6 110.3(2) . . ?
C5 C4 C6 107.9(2) . . ?
N1 C4 C7 108.5(2) . . ?
C5 C4 C7 108.3(3) . . ?
C6 C4 C7 111.7(3) . . ?
N2 C10 C11 110.6(2) . . ?
N2 C10 C13 109.5(2) . . ?
C11 C10 C13 107.6(3) . . ?
N2 C10 C12 108.9(2) . . ?
C11 C10 C12 108.1(3) . . ?
C13 C10 C12 112.3(3) . . ?
Si1 C14 Co 125.12(17) . . ?
Si2 C18 Co 123.55(17) . . ?

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
C2 N1 C1 N2 0.1(3) . . . . ?
C4 N1 C1 N2 174.7(2) . . . . ?
C2 N1 C1 Co 177.19(19) . . . . ?
C4 N1 C1 Co -8.2(4) . . . . ?
C3 N2 C1 N1 -0.5(3) . . . . ?
C10 N2 C1 N1 -177.4(2) . . . . ?
C3 N2 C1 Co -177.4(2) . . . . ?
C10 N2 C1 Co 5.7(4) . . . . ?
C14 Co C1 N1 -94.3(3) . . . . ?
C18 Co C1 N1 98.3(2) . . . . ?
C14 Co C1 N2 82.0(3) . . . . ?
C18 Co C1 N2 -85.4(3) . . . . ?
C1 N1 C2 C3 0.3(3) . . . . ?
C4 N1 C2 C3 -174.3(2) . . . . ?
C1 N1 C2 C8 -178.5(3) . . . . ?
C4 N1 C2 C8 6.9(5) . . . . ?
N1 C2 C3 N2 -0.6(3) . . . . ?
C8 C2 C3 N2 178.2(3) . . . . ?
N1 C2 C3 C9 179.8(3) . . . . ?
C8 C2 C3 C9 -1.5(5) . . . . ?
C1 N2 C3 C2 0.7(3) . . . . ?
C10 N2 C3 C2 177.5(2) . . . . ?
C1 N2 C3 C9 -179.6(3) . . . . ?
C10 N2 C3 C9 -2.8(4) . . . . ?
C1 N1 C4 C5 11.3(4) . . . . ?
C2 N1 C4 C5 -174.9(2) . . . . ?
C1 N1 C4 C6 130.2(3) . . . . ?
C2 N1 C4 C6 -55.9(4) . . . . ?
C1 N1 C4 C7 -107.1(3) . . . . ?
C2 N1 C4 C7 66.8(3) . . . . ?
C1 N2 C10 C11 -8.0(4) . . . . ?
C3 N2 C10 C11 175.6(3) . . . . ?
C1 N2 C10 C13 -126.3(3) . . . . ?
C3 N2 C10 C13 57.3(3) . . . . ?
C1 N2 C10 C12 110.6(3) . . . . ?
C3 N2 C10 C12 -65.8(3) . . . . ?
C17 Si1 C14 Co 62.8(3) . . . . ?
C15 Si1 C14 Co -57.0(3) . . . . ?
C16 Si1 C14 Co -177.8(2) . . . . ?
C1 Co C14 Si1 18.1(3) . . . . ?
C18 Co C14 Si1 -173.04(19) . . . . ?
C19 Si2 C18 Co 48.1(2) . . . . ?
C21 Si2 C18 Co -74.3(2) . . . . ?
C20 Si2 C18 Co 167.34(19) . . . . ?
C14 Co C18 Si2 164.01(19) . . . . ?
C1 Co C18 Si2 -27.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.057




####################################################################### 
# 
# 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_ae43fr
_database_code_depnum_ccdc_archive 'CCDC 1863903'
_audit_update_record             
;
2018-08-25 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H38 Co N2 O2 Si'
_chemical_formula_weight         425.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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                   11.7966(4)
_cell_length_b                   9.3515(3)
_cell_length_c                   21.2898(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.121(3)
_cell_angle_gamma                90.00
_cell_volume                     2339.23(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19511
_cell_measurement_theta_min      3.7430
_cell_measurement_theta_max      76.0380

_exptl_crystal_description       'cut prism'
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916
_exptl_absorpt_coefficient_mu    6.352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46244
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.76
_diffrn_reflns_theta_max         76.10
_reflns_number_total             4875
_reflns_number_gt                4656
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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)+(0.0380P)²+1.0423P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4875
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Co Co 0.26391(2) 0.56067(3) 0.162748(11) 0.01608(8) Uani 1 1 d . . .
Si Si 0.16801(4) 0.32898(5) 0.05175(2) 0.01919(10) Uani 1 1 d . . .
O1 O 0.42203(10) 0.48482(13) 0.16615(5) 0.0207(2) Uani 1 1 d . . .
O2 O 0.29746(10) 0.70512(12) 0.09865(5) 0.0217(2) Uani 1 1 d . . .
N1 N 0.24169(11) 0.57269(14) 0.30704(6) 0.0159(3) Uani 1 1 d . . .
N2 N 0.16336(11) 0.75910(14) 0.26158(6) 0.0156(3) Uani 1 1 d . . .
C1 C 0.22769(13) 0.64166(16) 0.24990(7) 0.0157(3) Uani 1 1 d . . .
C2 C 0.18609(13) 0.64568(17) 0.35195(7) 0.0187(3) Uani 1 1 d . . .
H2 H 0.1832 0.6188 0.3948 0.022 Uiso 1 1 calc R . .
C3 C 0.13716(13) 0.76137(17) 0.32377(7) 0.0178(3) Uani 1 1 d . . .
H3 H 0.0930 0.8314 0.3428 0.021 Uiso 1 1 calc R . .
C4 C 0.31692(14) 0.44557(17) 0.32242(8) 0.0190(3) Uani 1 1 d . . .
C5 C 0.29637(16) 0.3911(2) 0.38814(8) 0.0265(4) Uani 1 1 d . . .
H5A H 0.3186 0.4651 0.4195 0.040 Uiso 1 1 calc R . .
H5B H 0.3419 0.3048 0.3976 0.040 Uiso 1 1 calc R . .
H5C H 0.2155 0.3686 0.3895 0.040 Uiso 1 1 calc R . .
C6 C 0.44067(14) 0.49311(19) 0.32183(8) 0.0248(4) Uani 1 1 d . . .
H6A H 0.4532 0.5306 0.2800 0.037 Uiso 1 1 calc R . .
H6B H 0.4911 0.4112 0.3315 0.037 Uiso 1 1 calc R . .
H6C H 0.4572 0.5680 0.3535 0.037 Uiso 1 1 calc R . .
C7 C 0.28886(15) 0.32502(17) 0.27524(8) 0.0222(3) Uani 1 1 d . . .
H7A H 0.2076 0.3023 0.2739 0.033 Uiso 1 1 calc R . .
H7B H 0.3336 0.2400 0.2882 0.033 Uiso 1 1 calc R . .
H7C H 0.3074 0.3553 0.2333 0.033 Uiso 1 1 calc R . .
C8 C 0.12955(13) 0.87538(17) 0.21507(7) 0.0187(3) Uani 1 1 d . . .
C9 C 0.05849(15) 0.98753(19) 0.24635(9) 0.0257(4) Uani 1 1 d . . .
H9A H -0.0105 0.9426 0.2597 0.039 Uiso 1 1 calc R . .
H9B H 0.0372 1.0641 0.2162 0.039 Uiso 1 1 calc R . .
H9C H 0.1032 1.0276 0.2832 0.039 Uiso 1 1 calc R . .
C10 C 0.23721(15) 0.94764(17) 0.19524(8) 0.0230(3) Uani 1 1 d . . .
H10A H 0.2793 0.9908 0.2322 0.034 Uiso 1 1 calc R . .
H10B H 0.2160 1.0221 0.1640 0.034 Uiso 1 1 calc R . .
H10C H 0.2852 0.8763 0.1768 0.034 Uiso 1 1 calc R . .
C11 C 0.05828(14) 0.81121(18) 0.15837(8) 0.0230(3) Uani 1 1 d . . .
H11A H 0.1050 0.7442 0.1364 0.035 Uiso 1 1 calc R . .
H11B H 0.0313 0.8879 0.1294 0.035 Uiso 1 1 calc R . .
H11C H -0.0071 0.7604 0.1729 0.035 Uiso 1 1 calc R . .
C12 C 0.14152(14) 0.42327(18) 0.12520(8) 0.0204(3) Uani 1 1 d . . .
H12A H 0.1289 0.3503 0.1575 0.024 Uiso 1 1 calc R . .
H12B H 0.0698 0.4778 0.1172 0.024 Uiso 1 1 calc R . .
C13 C 0.05760(17) 0.1877(2) 0.02935(9) 0.0311(4) Uani 1 1 d . . .
H13A H 0.0550 0.1194 0.0641 0.047 Uiso 1 1 calc R . .
H13B H 0.0776 0.1373 -0.0085 0.047 Uiso 1 1 calc R . .
H13C H -0.0171 0.2330 0.0208 0.047 Uiso 1 1 calc R . .
C14 C 0.30990(15) 0.2357(2) 0.05987(8) 0.0264(4) Uani 1 1 d . . .
H14A H 0.3710 0.3070 0.0607 0.040 Uiso 1 1 calc R . .
H14B H 0.3153 0.1712 0.0240 0.040 Uiso 1 1 calc R . .
H14C H 0.3173 0.1805 0.0991 0.040 Uiso 1 1 calc R . .
C15 C 0.16833(17) 0.4552(2) -0.01704(8) 0.0271(4) Uani 1 1 d . . .
H15A H 0.0940 0.5023 -0.0238 0.041 Uiso 1 1 calc R . .
H15B H 0.1833 0.4016 -0.0550 0.041 Uiso 1 1 calc R . .
H15C H 0.2278 0.5275 -0.0081 0.041 Uiso 1 1 calc R . .
C16 C 0.60092(15) 0.4243(2) 0.13219(9) 0.0286(4) Uani 1 1 d . . .
H16A H 0.5979 0.3552 0.1666 0.043 Uiso 1 1 calc R . .
H16B H 0.6661 0.4882 0.1414 0.043 Uiso 1 1 calc R . .
H16C H 0.6091 0.3731 0.0927 0.043 Uiso 1 1 calc R . .
C17 C 0.49250(14) 0.51100(18) 0.12585(8) 0.0202(3) Uani 1 1 d . . .
C18 C 0.47750(14) 0.61235(18) 0.07736(8) 0.0208(3) Uani 1 1 d . . .
H18 H 0.5349 0.6186 0.0489 0.025 Uiso 1 1 calc R . .
C19 C 0.38489(14) 0.70479(17) 0.06760(7) 0.0203(3) Uani 1 1 d . . .
C20 C 0.38514(17) 0.8181(2) 0.01704(8) 0.0287(4) Uani 1 1 d . . .
H20A H 0.3188 0.8050 -0.0135 0.043 Uiso 1 1 calc R . .
H20B H 0.4549 0.8099 -0.0045 0.043 Uiso 1 1 calc R . .
H20C H 0.3819 0.9130 0.0364 0.043 Uiso 1 1 calc R . .


_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
Co O2 1.9849(12) . ?
Co O1 1.9909(11) . ?
Co C12 2.0417(16) . ?
Co C1 2.0833(15) . ?
Si C12 1.8460(16) . ?
Si C15 1.8813(18) . ?
Si C14 1.8815(18) . ?
Si C13 1.8863(18) . ?
O1 C17 1.271(2) . ?
O2 C19 1.274(2) . ?
N1 C1 1.3739(19) . ?
N1 C2 1.386(2) . ?
N1 C4 1.502(2) . ?
N2 C1 1.370(2) . ?
N2 C3 1.3862(19) . ?
N2 C8 1.5005(19) . ?
C2 C3 1.342(2) . ?
C4 C7 1.526(2) . ?
C4 C6 1.527(2) . ?
C4 C5 1.529(2) . ?
C8 C11 1.531(2) . ?
C8 C10 1.531(2) . ?
C8 C9 1.532(2) . ?
C16 C17 1.510(2) . ?
C17 C18 1.401(2) . ?
C18 C19 1.394(2) . ?
C19 C20 1.511(2) . ?

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
O2 Co O1 91.36(5) . . ?
O2 Co C12 109.67(6) . . ?
O1 Co C12 114.68(6) . . ?
O2 Co C1 115.73(5) . . ?
O1 Co C1 111.29(5) . . ?
C12 Co C1 112.55(6) . . ?
C12 Si C15 111.84(8) . . ?
C12 Si C14 111.10(8) . . ?
C15 Si C14 107.38(8) . . ?
C12 Si C13 112.54(8) . . ?
C15 Si C13 106.97(9) . . ?
C14 Si C13 106.69(9) . . ?
C17 O1 Co 125.04(11) . . ?
C19 O2 Co 125.14(11) . . ?
C1 N1 C2 110.66(13) . . ?
C1 N1 C4 125.91(13) . . ?
C2 N1 C4 123.10(13) . . ?
C1 N2 C3 111.10(13) . . ?
C1 N2 C8 125.44(13) . . ?
C3 N2 C8 123.39(13) . . ?
N2 C1 N1 103.90(13) . . ?
N2 C1 Co 127.88(11) . . ?
N1 C1 Co 126.87(11) . . ?
C3 C2 N1 107.43(14) . . ?
C2 C3 N2 106.91(13) . . ?
N1 C4 C7 110.61(13) . . ?
N1 C4 C6 108.33(13) . . ?
C7 C4 C6 111.15(14) . . ?
N1 C4 C5 108.92(13) . . ?
C7 C4 C5 108.28(14) . . ?
C6 C4 C5 109.52(14) . . ?
N2 C8 C11 109.35(13) . . ?
N2 C8 C10 108.89(13) . . ?
C11 C8 C10 111.49(13) . . ?
N2 C8 C9 109.44(13) . . ?
C11 C8 C9 109.15(14) . . ?
C10 C8 C9 108.51(14) . . ?
Si C12 Co 117.71(8) . . ?
O1 C17 C18 125.50(15) . . ?
O1 C17 C16 115.85(15) . . ?
C18 C17 C16 118.64(15) . . ?
C19 C18 C17 125.11(15) . . ?
O2 C19 C18 125.74(15) . . ?
O2 C19 C20 114.91(15) . . ?
C18 C19 C20 119.34(15) . . ?

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
O2 Co O1 C17 -14.73(13) . . . . ?
C12 Co O1 C17 97.69(13) . . . . ?
C1 Co O1 C17 -133.11(13) . . . . ?
O1 Co O2 C19 13.47(13) . . . . ?
C12 Co O2 C19 -103.41(13) . . . . ?
C1 Co O2 C19 127.97(13) . . . . ?
C3 N2 C1 N1 -0.82(17) . . . . ?
C8 N2 C1 N1 176.25(13) . . . . ?
C3 N2 C1 Co 166.49(11) . . . . ?
C8 N2 C1 Co -16.4(2) . . . . ?
C2 N1 C1 N2 0.69(17) . . . . ?
C4 N1 C1 N2 -172.73(14) . . . . ?
C2 N1 C1 Co -166.79(11) . . . . ?
C4 N1 C1 Co 19.8(2) . . . . ?
O2 Co C1 N2 40.64(15) . . . . ?
O1 Co C1 N2 143.12(13) . . . . ?
C12 Co C1 N2 -86.56(14) . . . . ?
O2 Co C1 N1 -154.82(12) . . . . ?
O1 Co C1 N1 -52.33(14) . . . . ?
C12 Co C1 N1 77.98(14) . . . . ?
C1 N1 C2 C3 -0.32(18) . . . . ?
C4 N1 C2 C3 173.32(14) . . . . ?
N1 C2 C3 N2 -0.20(18) . . . . ?
C1 N2 C3 C2 0.66(18) . . . . ?
C8 N2 C3 C2 -176.49(14) . . . . ?
C1 N1 C4 C7 -54.1(2) . . . . ?
C2 N1 C4 C7 133.23(15) . . . . ?
C1 N1 C4 C6 67.93(19) . . . . ?
C2 N1 C4 C6 -104.72(17) . . . . ?
C1 N1 C4 C5 -173.01(15) . . . . ?
C2 N1 C4 C5 14.3(2) . . . . ?
C1 N2 C8 C11 60.77(19) . . . . ?
C3 N2 C8 C11 -122.50(15) . . . . ?
C1 N2 C8 C10 -61.27(19) . . . . ?
C3 N2 C8 C10 115.46(16) . . . . ?
C1 N2 C8 C9 -179.72(14) . . . . ?
C3 N2 C8 C9 -3.0(2) . . . . ?
C15 Si C12 Co -67.57(11) . . . . ?
C14 Si C12 Co 52.40(11) . . . . ?
C13 Si C12 Co 171.97(9) . . . . ?
O2 Co C12 Si 55.43(10) . . . . ?
O1 Co C12 Si -45.64(11) . . . . ?
C1 Co C12 Si -174.21(8) . . . . ?
Co O1 C17 C18 9.4(2) . . . . ?
Co O1 C17 C16 -170.84(11) . . . . ?
O1 C17 C18 C19 3.0(3) . . . . ?
C16 C17 C18 C19 -176.67(16) . . . . ?
Co O2 C19 C18 -6.8(2) . . . . ?
Co O2 C19 C20 174.27(11) . . . . ?
C17 C18 C19 O2 -4.5(3) . . . . ?
C17 C18 C19 C20 174.34(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_anen14
_database_code_depnum_ccdc_archive 'CCDC 1863904'
_audit_update_record             
;
2018-08-25 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H40 Co N2 O2'
_chemical_formula_weight         471.53

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6538(5)
_cell_length_b                   11.3442(4)
_cell_length_c                   11.9505(5)
_cell_angle_alpha                100.249(3)
_cell_angle_beta                 109.396(4)
_cell_angle_gamma                101.338(3)
_cell_volume                     1288.76(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22293
_cell_measurement_theta_min      2.8610
_cell_measurement_theta_max      30.5880

_exptl_crystal_description       irregular
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             506
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            94892
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         30.99
_reflns_number_total             7702
_reflns_number_gt                6836
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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)+(0.0323P)²+0.5650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7702
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.336092(15) 0.341978(14) 0.668373(14) 0.01349(5) Uani 1 1 d . . .
N1 N 0.41945(10) 0.63153(9) 0.71209(9) 0.01696(19) Uani 1 1 d . . .
N2 N 0.59579(10) 0.57098(9) 0.80521(9) 0.01618(19) Uani 1 1 d . . .
O1 O 0.15674(8) 0.33352(8) 0.68967(8) 0.01717(17) Uani 1 1 d . . .
O2 O 0.38519(9) 0.23705(8) 0.78593(8) 0.01750(17) Uani 1 1 d . . .
C1 C 0.45771(11) 0.52665(10) 0.73320(10) 0.0141(2) Uani 1 1 d . . .
C2 C 0.53019(14) 0.73673(12) 0.77164(14) 0.0282(3) Uani 1 1 d . . .
H2 H 0.5289 0.8202 0.7713 0.034 Uiso 1 1 calc R . .
C3 C 0.63965(14) 0.69900(12) 0.82991(14) 0.0270(3) Uani 1 1 d . . .
H3 H 0.7305 0.7507 0.8791 0.032 Uiso 1 1 calc R . .
C4 C 0.27705(12) 0.63839(11) 0.64171(11) 0.0186(2) Uani 1 1 d . . .
C5 C 0.20611(13) 0.52940(12) 0.52624(12) 0.0216(2) Uani 1 1 d . . .
H5A H 0.2673 0.5250 0.4808 0.032 Uiso 1 1 calc R . .
H5B H 0.1195 0.5418 0.4740 0.032 Uiso 1 1 calc R . .
H5C H 0.1861 0.4515 0.5499 0.032 Uiso 1 1 calc R . .
C6 C 0.19606(14) 0.63676(13) 0.72584(13) 0.0260(3) Uani 1 1 d . . .
H6A H 0.1877 0.5581 0.7496 0.039 Uiso 1 1 calc R . .
H6B H 0.1036 0.6446 0.6823 0.039 Uiso 1 1 calc R . .
H6C H 0.2450 0.7065 0.7997 0.039 Uiso 1 1 calc R . .
C7 C 0.28759(15) 0.75968(12) 0.60154(14) 0.0284(3) Uani 1 1 d . . .
H7A H 0.3251 0.8309 0.6743 0.043 Uiso 1 1 calc R . .
H7B H 0.1954 0.7609 0.5486 0.043 Uiso 1 1 calc R . .
H7C H 0.3490 0.7649 0.5560 0.043 Uiso 1 1 calc R . .
C8 C 0.69031(12) 0.49552(11) 0.85581(11) 0.0182(2) Uani 1 1 d . . .
C9 C 0.66505(13) 0.37962(12) 0.75541(12) 0.0212(2) Uani 1 1 d . . .
H9A H 0.5709 0.3264 0.7311 0.032 Uiso 1 1 calc R . .
H9B H 0.7319 0.3335 0.7866 0.032 Uiso 1 1 calc R . .
H9C H 0.6761 0.4045 0.6840 0.032 Uiso 1 1 calc R . .
C10 C 0.66506(15) 0.46220(13) 0.96615(12) 0.0258(3) Uani 1 1 d . . .
H10A H 0.6813 0.5388 1.0282 0.039 Uiso 1 1 calc R . .
H10B H 0.7284 0.4146 1.0015 0.039 Uiso 1 1 calc R . .
H10C H 0.5692 0.4118 0.9396 0.039 Uiso 1 1 calc R . .
C11 C 0.84074(13) 0.57265(13) 0.89638(15) 0.0302(3) Uani 1 1 d . . .
H11A H 0.8537 0.6022 0.8277 0.045 Uiso 1 1 calc R . .
H11B H 0.9029 0.5208 0.9218 0.045 Uiso 1 1 calc R . .
H11C H 0.8618 0.6442 0.9656 0.045 Uiso 1 1 calc R . .
C12 C 0.32827(12) 0.24736(11) 0.50241(11) 0.0167(2) Uani 1 1 d . . .
H12A H 0.3286 0.3067 0.4509 0.020 Uiso 1 1 calc R . .
H12B H 0.4148 0.2217 0.5173 0.020 Uiso 1 1 calc R . .
C13 C 0.20497(11) 0.12999(10) 0.42600(11) 0.0152(2) Uani 1 1 d . . .
C14 C 0.23216(11) 0.05701(10) 0.31955(11) 0.0147(2) Uani 1 1 d . . .
C15 C 0.14937(12) 0.03626(11) 0.19592(11) 0.0184(2) Uani 1 1 d . . .
H15 H 0.0723 0.0699 0.1749 0.022 Uiso 1 1 calc R . .
C16 C 0.17701(14) -0.03259(12) 0.10245(12) 0.0229(3) Uani 1 1 d . . .
H16 H 0.1187 -0.0453 0.0190 0.027 Uiso 1 1 calc R . .
C17 C 0.28848(14) -0.08261(12) 0.13001(13) 0.0235(3) Uani 1 1 d . . .
H17 H 0.3068 -0.1299 0.0662 0.028 Uiso 1 1 calc R . .
C18 C 0.37335(13) -0.06272(11) 0.25254(12) 0.0208(2) Uani 1 1 d . . .
H18 H 0.4507 -0.0960 0.2728 0.025 Uiso 1 1 calc R . .
C19 C 0.34512(12) 0.00575(11) 0.34507(11) 0.0175(2) Uani 1 1 d . . .
H19 H 0.4040 0.0184 0.4283 0.021 Uiso 1 1 calc R . .
C20 C 0.07243(13) 0.17076(12) 0.37948(12) 0.0222(2) Uani 1 1 d . . .
H20A H -0.0062 0.0972 0.3319 0.033 Uiso 1 1 calc R . .
H20B H 0.0821 0.2265 0.3271 0.033 Uiso 1 1 calc R . .
H20C H 0.0565 0.2147 0.4497 0.033 Uiso 1 1 calc R . .
C21 C 0.18500(13) 0.04247(11) 0.50717(12) 0.0194(2) Uani 1 1 d . . .
H21A H 0.1113 -0.0337 0.4566 0.029 Uiso 1 1 calc R . .
H21B H 0.1594 0.0843 0.5720 0.029 Uiso 1 1 calc R . .
H21C H 0.2715 0.0211 0.5445 0.029 Uiso 1 1 calc R . .
C22 C -0.02988(12) 0.28094(12) 0.75221(12) 0.0205(2) Uani 1 1 d . . .
H22A H -0.0229 0.3683 0.7861 0.031 Uiso 1 1 calc R . .
H22B H -0.0571 0.2305 0.8032 0.031 Uiso 1 1 calc R . .
H22C H -0.0995 0.2513 0.6681 0.031 Uiso 1 1 calc R . .
C23 C 0.10853(12) 0.26978(10) 0.75102(11) 0.0157(2) Uani 1 1 d . . .
C24 C 0.17308(12) 0.19298(11) 0.81621(11) 0.0172(2) Uani 1 1 d . . .
H24 H 0.1242 0.1469 0.8552 0.021 Uiso 1 1 calc R . .
C25 C 0.30451(13) 0.17898(11) 0.82826(11) 0.0175(2) Uani 1 1 d . . .
C26 C 0.35775(16) 0.08810(14) 0.89652(14) 0.0287(3) Uani 1 1 d . . .
H26A H 0.3777 0.0255 0.8420 0.043 Uiso 1 1 calc R . .
H26B H 0.2876 0.0468 0.9236 0.043 Uiso 1 1 calc R . .
H26C H 0.4426 0.1329 0.9683 0.043 Uiso 1 1 calc R . .


_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
Co O1 1.9961(8) . ?
Co O2 2.0040(9) . ?
Co C12 2.0470(12) . ?
Co C1 2.0872(11) . ?
N1 C1 1.3692(14) . ?
N1 C2 1.3817(16) . ?
N1 C4 1.4957(15) . ?
N2 C1 1.3681(14) . ?
N2 C3 1.3797(15) . ?
N2 C8 1.4938(15) . ?
O1 C23 1.2717(14) . ?
O2 C25 1.2701(14) . ?
C2 C3 1.3383(19) . ?
C4 C6 1.5272(19) . ?
C4 C5 1.5287(17) . ?
C4 C7 1.5317(17) . ?
C8 C9 1.5250(17) . ?
C8 C10 1.5255(19) . ?
C8 C11 1.5333(17) . ?
C12 C13 1.5541(16) . ?
C13 C20 1.5309(16) . ?
C13 C14 1.5336(16) . ?
C13 C21 1.5391(17) . ?
C14 C15 1.3948(16) . ?
C14 C19 1.4049(16) . ?
C15 C16 1.3939(18) . ?
C16 C17 1.3829(19) . ?
C17 C18 1.3912(19) . ?
C18 C19 1.3870(17) . ?
C22 C23 1.5090(16) . ?
C23 C24 1.4001(17) . ?
C24 C25 1.4030(16) . ?
C25 C26 1.5073(17) . ?

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
O1 Co O2 90.57(3) . . ?
O1 Co C12 117.46(4) . . ?
O2 Co C12 107.44(4) . . ?
O1 Co C1 109.17(4) . . ?
O2 Co C1 114.56(4) . . ?
C12 Co C1 115.26(4) . . ?
C1 N1 C2 110.97(10) . . ?
C1 N1 C4 126.74(10) . . ?
C2 N1 C4 122.19(10) . . ?
C1 N2 C3 111.08(10) . . ?
C1 N2 C8 126.41(9) . . ?
C3 N2 C8 122.49(10) . . ?
C23 O1 Co 126.51(8) . . ?
C25 O2 Co 126.02(8) . . ?
N2 C1 N1 103.65(9) . . ?
N2 C1 Co 127.89(8) . . ?
N1 C1 Co 128.45(8) . . ?
C3 C2 N1 107.12(11) . . ?
C2 C3 N2 107.15(11) . . ?
N1 C4 C6 108.33(10) . . ?
N1 C4 C5 109.99(10) . . ?
C6 C4 C5 111.38(11) . . ?
N1 C4 C7 109.14(10) . . ?
C6 C4 C7 109.84(11) . . ?
C5 C4 C7 108.13(10) . . ?
N2 C8 C9 109.43(10) . . ?
N2 C8 C10 108.80(10) . . ?
C9 C8 C10 111.80(11) . . ?
N2 C8 C11 109.12(10) . . ?
C9 C8 C11 107.95(10) . . ?
C10 C8 C11 109.70(11) . . ?
C13 C12 Co 118.46(8) . . ?
C20 C13 C14 111.52(10) . . ?
C20 C13 C21 107.71(10) . . ?
C14 C13 C21 107.68(9) . . ?
C20 C13 C12 108.87(9) . . ?
C14 C13 C12 110.70(9) . . ?
C21 C13 C12 110.32(10) . . ?
C15 C14 C19 116.70(11) . . ?
C15 C14 C13 123.71(10) . . ?
C19 C14 C13 119.58(10) . . ?
C16 C15 C14 121.57(11) . . ?
C17 C16 C15 120.61(12) . . ?
C16 C17 C18 119.06(12) . . ?
C19 C18 C17 120.02(12) . . ?
C18 C19 C14 122.04(11) . . ?
O1 C23 C24 125.62(11) . . ?
O1 C23 C22 115.50(10) . . ?
C24 C23 C22 118.87(11) . . ?
C23 C24 C25 124.90(11) . . ?
O2 C25 C24 125.49(11) . . ?
O2 C25 C26 115.68(11) . . ?
C24 C25 C26 118.83(11) . . ?

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
O2 Co O1 C23 -5.25(10) . . . . ?
C12 Co O1 C23 104.81(10) . . . . ?
C1 Co O1 C23 -121.57(9) . . . . ?
O1 Co O2 C25 10.31(10) . . . . ?
C12 Co O2 C25 -108.79(10) . . . . ?
C1 Co O2 C25 121.75(10) . . . . ?
C3 N2 C1 N1 1.51(14) . . . . ?
C8 N2 C1 N1 179.85(11) . . . . ?
C3 N2 C1 Co -179.62(10) . . . . ?
C8 N2 C1 Co -1.28(17) . . . . ?
C2 N1 C1 N2 -1.26(14) . . . . ?
C4 N1 C1 N2 -177.59(11) . . . . ?
C2 N1 C1 Co 179.88(10) . . . . ?
C4 N1 C1 Co 3.55(17) . . . . ?
O1 Co C1 N2 135.79(10) . . . . ?
O2 Co C1 N2 35.97(11) . . . . ?
C12 Co C1 N2 -89.48(11) . . . . ?
O1 Co C1 N1 -45.62(11) . . . . ?
O2 Co C1 N1 -145.43(10) . . . . ?
C12 Co C1 N1 89.12(11) . . . . ?
C1 N1 C2 C3 0.57(17) . . . . ?
C4 N1 C2 C3 177.10(12) . . . . ?
N1 C2 C3 N2 0.38(17) . . . . ?
C1 N2 C3 C2 -1.22(17) . . . . ?
C8 N2 C3 C2 -179.64(12) . . . . ?
C1 N1 C4 C6 80.34(14) . . . . ?
C2 N1 C4 C6 -95.61(14) . . . . ?
C1 N1 C4 C5 -41.61(16) . . . . ?
C2 N1 C4 C5 142.44(12) . . . . ?
C1 N1 C4 C7 -160.08(12) . . . . ?
C2 N1 C4 C7 23.96(17) . . . . ?
C1 N2 C8 C9 44.83(16) . . . . ?
C3 N2 C8 C9 -137.00(12) . . . . ?
C1 N2 C8 C10 -77.59(14) . . . . ?
C3 N2 C8 C10 100.58(14) . . . . ?
C1 N2 C8 C11 162.75(12) . . . . ?
C3 N2 C8 C11 -19.08(17) . . . . ?
O1 Co C12 C13 -27.92(10) . . . . ?
O2 Co C12 C13 72.17(9) . . . . ?
C1 Co C12 C13 -158.78(8) . . . . ?
Co C12 C13 C20 68.91(12) . . . . ?
Co C12 C13 C14 -168.16(8) . . . . ?
Co C12 C13 C21 -49.08(12) . . . . ?
C20 C13 C14 C15 2.90(16) . . . . ?
C21 C13 C14 C15 120.86(12) . . . . ?
C12 C13 C14 C15 -118.48(12) . . . . ?
C20 C13 C14 C19 -176.32(10) . . . . ?
C21 C13 C14 C19 -58.36(13) . . . . ?
C12 C13 C14 C19 62.31(13) . . . . ?
C19 C14 C15 C16 0.37(17) . . . . ?
C13 C14 C15 C16 -178.87(11) . . . . ?
C14 C15 C16 C17 -0.06(19) . . . . ?
C15 C16 C17 C18 -0.34(19) . . . . ?
C16 C17 C18 C19 0.43(19) . . . . ?
C17 C18 C19 C14 -0.11(18) . . . . ?
C15 C14 C19 C18 -0.29(17) . . . . ?
C13 C14 C19 C18 178.99(11) . . . . ?
Co O1 C23 C24 0.20(17) . . . . ?
Co O1 C23 C22 179.78(8) . . . . ?
O1 C23 C24 C25 3.0(2) . . . . ?
C22 C23 C24 C25 -176.55(11) . . . . ?
Co O2 C25 C24 -10.71(18) . . . . ?
Co O2 C25 C26 169.24(9) . . . . ?
C23 C24 C25 O2 2.8(2) . . . . ?
C23 C24 C25 C26 -177.18(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.937
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.055




#=============================================================================
# end of cif data for "anen14" (compound [(ItBu)Co(CH2CPhMe2)(acac)])
#=============================================================================

####################################################################### 
# 
# 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_ae52ra
_database_code_depnum_ccdc_archive 'CCDC 1863898'
_audit_update_record             
;
2018-08-25 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_audit_creation_date             2018-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H46 Co N2'
_chemical_formula_sum            'C31 H46 Co N2'
_chemical_formula_weight         505.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H46 Co1 N2'
_chemical_oxdiff_usercomment     'hexane, -30degC'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.88180(10)
_cell_length_b                   20.27730(10)
_cell_length_c                   11.91970(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.9300(10)
_cell_angle_gamma                90
_cell_volume                     2870.19(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42366
_cell_measurement_temperature    104(1)
_cell_measurement_theta_max      73.6250
_cell_measurement_theta_min      3.7200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.817
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            102370
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.808
_diffrn_reflns_theta_min         3.722
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  82.20   1.40    5.00    --   42.26 -99.00  30.00   73
  2  ω      2.00  97.20   1.40    5.00    --   42.26-125.00 -30.00   68
  3  ω    -30.00  69.40   1.40    5.00    --   42.26 -57.00 120.00   71
  4  ω     10.00 117.80   1.40    5.00    --   42.26  77.00-120.00   77
  5  ω     30.00  67.80   1.40   15.00    --  105.92 -30.00  30.00   27
  6  ω     24.00 108.00   1.40   15.00    --  105.92 -94.00 150.00   60
  7  ω     30.00  67.80   1.40   15.00    --  105.92 -30.00  60.00   27
  8  ω     24.00 108.00   1.40   15.00    --  105.92 -94.00 -60.00   60
  9  ω     33.00 119.80   1.40   15.00    --  105.92-125.00 -90.00   62
 10  ω     30.00  67.80   1.40   15.00    --  105.92 -30.00 150.00   27
 11  ω     30.00  67.80   1.40   15.00    --  105.92 -30.00 -60.00   27
 12  ω     24.00 108.00   1.40   15.00    --  105.92 -94.00  90.00   60
 13  ω     33.00  76.40   1.40   15.00    --  105.92 -45.00 -30.00   31
 14  ω     33.00  76.40   1.40   15.00    --  105.92 -45.00 -90.00   31
 15  ω     33.00  76.40   1.40   15.00    --  105.92 -45.00-150.00   31
 16  ω     30.00  67.80   1.40   15.00    --  105.92 -30.00   0.00   27
 17  ω     33.00  76.40   1.40   15.00    --  105.92 -45.00  60.00   31
 18  ω     30.00 136.40   1.40   15.00    --  105.92 -77.00-180.00   76
 19  ω     33.00 119.80   1.40   15.00    --  105.92-125.00  90.00   62
 20  ω     24.00 158.40   1.40   15.00    --  105.92 -15.00-180.00   96
 21  ω     30.00  67.80   1.40   15.00    --  105.92 -30.00-180.00   27
 22  ω     80.00 178.00   1.40   15.00    --  105.92  45.00-180.00   70
 23  ω     24.00 108.00   1.40   15.00    --  105.92 -94.00   0.00   60
 24  ω   -118.00 -10.20   1.40    5.00    --  -42.26 -77.00 -60.00   77
 25  ω   -118.00 -10.20   1.40    5.00    --  -42.26 -77.00  30.00   77
 26  ω     14.00 114.80   1.40    5.00    --   42.26  57.00  90.00   72
 27  ω     14.00 114.80   1.40    5.00    --   42.26  57.00-180.00   72
 28  ω     14.00 114.80   1.40    5.00    --   42.26  57.00   0.00   72
 29  ω     80.00 178.00   1.40   15.00    --  105.92  45.00-120.00   70
 30  ω     73.00 178.00   1.40   15.00    --  105.92  77.00  60.00   75
 31  ω     78.00 177.40   1.40   15.00    --  105.92  30.00 -30.00   71
 32  ω     73.00 178.00   1.40   15.00    --  105.92  77.00 -30.00   75
 33  ω     73.00 178.00   1.40   15.00    --  105.92  77.00 -90.00   75
 34  ω     77.00 176.40   1.40   15.00    --  105.92  61.00 -90.00   71
 35  ω     73.00 178.00   1.40   15.00    --  105.92  77.00-180.00   75
 36  ω     73.00 178.00   1.40   15.00    --  105.92  77.00 -60.00   75
 37  ω     73.00 178.00   1.40   15.00    --  105.92  77.00  30.00   75
 38  ω     73.00 178.00   1.40   15.00    --  105.92  77.00  90.00   75
 39  ω     77.00 176.40   1.40   15.00    --  105.92  61.00 120.00   71
 40  ω     77.00 176.40   1.40   15.00    --  105.92  61.00 150.00   71
 41  ω     77.00 176.40   1.40   15.00    --  105.92  61.00-120.00   71
 42  ω     73.00 178.00   1.40   15.00    --  105.92  77.00   0.00   75
 43  ω     53.00 177.60   1.40   15.00    --  105.92  15.00  90.00   89
 44  ω   -118.00 -10.20   1.40    5.00    --  -42.26 -77.00  90.00   77
 45  ω   -118.00 -10.20   1.40    5.00    --  -42.26 -77.00-150.00   77
 46  ω   -118.00 -10.20   1.40    5.00    --  -42.26 -77.00 120.00   77
 47  ω   -117.00 -19.00   1.40    5.00    --  -42.26 -37.00  30.00   70
 48  ω     18.00 116.00   1.40    5.00    --   42.26  37.00   0.00   70
 49  ω     73.00 178.00   1.40   15.00    --  105.92  77.00-120.00   75
 50  ω     77.00 176.40   1.40   15.00    --  105.92  61.00-150.00   71
 51  ω     77.00 176.40   1.40   15.00    --  105.92  61.00-180.00   71
 52  ω     77.00 176.40   1.40   15.00    --  105.92  61.00 -30.00   71
 53  ω     80.00 178.00   1.40   15.00    --  105.92  45.00  90.00   70
 54  ω     77.00 176.40   1.40   15.00    --  105.92  61.00  90.00   71
 55  ω     77.00 176.40   1.40   15.00    --  105.92  61.00  30.00   71
 56  ω     77.00 176.40   1.40   15.00    --  105.92  61.00 -60.00   71
 57  ω     77.00 176.40   1.40   15.00    --  105.92  61.00   0.00   71
 58  ω     80.00 178.00   1.40   15.00    --  105.92  45.00 -90.00   70
 59  ω     73.00 178.00   1.40   15.00    --  105.92  77.00 120.00   75
 60  ω     73.00 178.00   1.40   15.00    --  105.92  77.00-150.00   75
 61  ω     80.00 178.00   1.40   15.00    --  105.92  45.00 -60.00   70
 62  ω     73.00 178.00   1.40   15.00    --  105.92  77.00 150.00   75
 63  ω     77.00 117.60   1.40   15.00    --  105.92  61.00  60.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0143793000
_diffrn_orient_matrix_UB_12      -0.0503176000
_diffrn_orient_matrix_UB_13      -0.0953119000
_diffrn_orient_matrix_UB_21      -0.1094256000
_diffrn_orient_matrix_UB_22      -0.0346999000
_diffrn_orient_matrix_UB_23      0.0328260000
_diffrn_orient_matrix_UB_31      -0.0682058000
_diffrn_orient_matrix_UB_32      0.0451127000
_diffrn_orient_matrix_UB_33      -0.0810130000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5472
_reflns_number_total             5806
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.

 One tert-butyl groups and one benzene ligand were found disordered and
 refined with a disorder model comprising two different occupations.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5806
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+0.8067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C7 \\sim C4-C7A
 with sigma of 0.02
 C4-C6 \\sim C4-C6A
 with sigma of 0.02
 C4-C5 \\sim C4-C5A
 with sigma of 0.02
 C26-C31 \\sim C26-C31A
 with sigma of 0.02
 C26-C27A \\sim C26-C27
 with sigma of 0.02
 C31-C30 \\sim C31A-C30A
 with sigma of 0.02
 C27A-C28 \\sim C27-C28A
 with sigma of 0.02
 C30-C29 \\sim C30A-C29A
 with sigma of 0.02
 C29-C28 \\sim C29A-C28A
 with sigma of 0.02
 C26-C30 \\sim C26-C30A
 with sigma of 0.04
 C26-C28 \\sim C26-C28A
 with sigma of 0.04
 C31-C29 \\sim C31A-C29A
 with sigma of 0.04
 C27A-C29 \\sim C27-C29A
 with sigma of 0.04
 C30-C28 \\sim C30A-C28A
 with sigma of 0.04
3. Others
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(1)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(1)
 Sof(C27)=Sof(H27)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=
 Sof(C31A)=Sof(H31A)=1-FVAR(2)
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=
 Sof(C27A)=Sof(H27A)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C22(H22A,H22B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C27(H27),
 C28(H28), C29(H29), C30(H30), C31(H31), C27A(H27A), C28A(H28A), C29A(H29A),
 C30A(H30A), C31A(H31A)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,
 H6AC), C7A(H7AA,H7AB,H7AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Co1 Co 0.71063(2) 0.61023(2) 0.32427(2) 0.02874(8) Uani 1 1 d . . . . .
N1 N 0.70613(9) 0.47779(5) 0.44965(9) 0.0262(2) Uani 1 1 d . . . . .
N2 N 0.78898(9) 0.55120(6) 0.55327(9) 0.0276(2) Uani 1 1 d . . . . .
C1 C 0.74226(11) 0.54148(6) 0.44838(11) 0.0247(3) Uani 1 1 d . . . . .
C2 C 0.72916(13) 0.44909(8) 0.55285(13) 0.0391(4) Uani 1 1 d . . . . .
H2 H 0.711632 0.406223 0.573801 0.047 Uiso 1 1 calc R . . . .
C3 C 0.78147(13) 0.49455(9) 0.61712(13) 0.0389(4) Uani 1 1 d . . . . .
H3 H 0.807815 0.489060 0.690878 0.047 Uiso 1 1 calc R . . . .
C4 C 0.64706(12) 0.44174(7) 0.35576(12) 0.0296(3) Uani 1 1 d D . . . .
C8 C 0.85126(14) 0.61160(7) 0.59051(13) 0.0353(3) Uani 1 1 d . . . . .
C9 C 0.97040(16) 0.60666(10) 0.5478(2) 0.0574(5) Uani 1 1 d . . . . .
H9A H 1.005886 0.567521 0.577364 0.086 Uiso 1 1 calc GR . . . .
H9B H 1.012956 0.644648 0.571876 0.086 Uiso 1 1 calc GR . . . .
H9C H 0.967430 0.604688 0.467299 0.086 Uiso 1 1 calc GR . . . .
C10 C 0.79317(18) 0.67229(8) 0.54232(17) 0.0536(5) Uani 1 1 d . . . . .
H10A H 0.799423 0.672627 0.462236 0.080 Uiso 1 1 calc GR . . . .
H10B H 0.828177 0.711127 0.573597 0.080 Uiso 1 1 calc GR . . . .
H10C H 0.715108 0.671591 0.560591 0.080 Uiso 1 1 calc GR . . . .
C11 C 0.8535(2) 0.61542(11) 0.71875(16) 0.0671(6) Uani 1 1 d . . . . .
H11A H 0.778103 0.612127 0.744707 0.101 Uiso 1 1 calc GR . . . .
H11B H 0.885810 0.656703 0.742602 0.101 Uiso 1 1 calc GR . . . .
H11C H 0.898033 0.579816 0.749424 0.101 Uiso 1 1 calc GR . . . .
C12 C 0.82318(14) 0.64779(7) 0.21524(12) 0.0349(3) Uani 1 1 d . . . . .
H12A H 0.783494 0.681226 0.171199 0.042 Uiso 1 1 calc R . . . .
H12B H 0.880518 0.670567 0.260257 0.042 Uiso 1 1 calc R . . . .
C13 C 0.88564(13) 0.60386(7) 0.13143(13) 0.0313(3) Uani 1 1 d . . . . .
C14 C 0.96789(13) 0.56014(8) 0.19984(15) 0.0404(4) Uani 1 1 d . . . . .
H14A H 0.926308 0.530591 0.245820 0.061 Uiso 1 1 calc GR . . . .
H14B H 1.015934 0.587342 0.246771 0.061 Uiso 1 1 calc GR . . . .
H14C H 1.012904 0.535108 0.149755 0.061 Uiso 1 1 calc GR . . . .
C15 C 0.95296(14) 0.64695(8) 0.04982(14) 0.0396(3) Uani 1 1 d . . . . .
H15A H 0.995881 0.619008 0.002289 0.059 Uiso 1 1 calc GR . . . .
H15B H 1.003010 0.675450 0.092127 0.059 Uiso 1 1 calc GR . . . .
H15C H 0.901697 0.673090 0.004502 0.059 Uiso 1 1 calc GR . . . .
C16 C 0.80442(11) 0.56278(7) 0.05762(11) 0.0276(3) Uani 1 1 d . . . . .
C17 C 0.82993(14) 0.49980(9) 0.02128(18) 0.0498(5) Uani 1 1 d . . . . .
H17 H 0.898041 0.480763 0.044397 0.060 Uiso 1 1 calc R . . . .
C18 C 0.75615(16) 0.46429(10) -0.04900(19) 0.0575(5) Uani 1 1 d . . . . .
H18 H 0.776239 0.422346 -0.072732 0.069 Uiso 1 1 calc R . . . .
C19 C 0.65449(14) 0.49026(9) -0.08361(14) 0.0428(4) Uani 1 1 d . . . . .
H19 H 0.604619 0.466126 -0.129250 0.051 Uiso 1 1 calc R . . . .
C20 C 0.62797(14) 0.55279(9) -0.04933(14) 0.0412(4) Uani 1 1 d . . . . .
H20 H 0.559463 0.571357 -0.072395 0.049 Uiso 1 1 calc R . . . .
C21 C 0.70191(13) 0.58860(8) 0.01916(13) 0.0346(3) Uani 1 1 d . . . . .
H21 H 0.682379 0.631174 0.040021 0.041 Uiso 1 1 calc R . . . .
C22 C 0.54963(14) 0.64478(8) 0.33323(16) 0.0458(4) Uani 1 1 d . . . . .
H22A H 0.501724 0.613650 0.292382 0.055 Uiso 1 1 calc R . . . .
H22B H 0.529936 0.641781 0.411378 0.055 Uiso 1 1 calc R . . . .
C23 C 0.51388(12) 0.71400(7) 0.29277(11) 0.0284(3) Uani 1 1 d . . . . .
C24 C 0.52794(17) 0.71965(9) 0.16660(13) 0.0493(5) Uani 1 1 d . . . . .
H24A H 0.606479 0.717426 0.150522 0.074 Uiso 1 1 calc GR . . . .
H24B H 0.497581 0.760967 0.140479 0.074 Uiso 1 1 calc GR . . . .
H24C H 0.488630 0.684100 0.129280 0.074 Uiso 1 1 calc GR . . . .
C25 C 0.59073(13) 0.76506(8) 0.34928(16) 0.0434(4) Uani 1 1 d . . . . .
H25A H 0.666695 0.758143 0.326926 0.065 Uiso 1 1 calc GR . . . .
H25B H 0.587376 0.760754 0.429302 0.065 Uiso 1 1 calc GR . . . .
H25C H 0.566571 0.808485 0.327240 0.065 Uiso 1 1 calc GR . . . .
C26 C 0.38995(13) 0.72614(8) 0.31915(12) 0.0346(3) Uani 1 1 d D . . . .
C5 C 0.6804(3) 0.37023(13) 0.3713(3) 0.0387(9) Uani 0.568(5) 1 d D . P A 1
H5A H 0.761035 0.366783 0.375661 0.058 Uiso 0.568(5) 1 calc GR . P A 1
H5B H 0.651507 0.344850 0.308750 0.058 Uiso 0.568(5) 1 calc GR . P A 1
H5C H 0.649905 0.353696 0.439342 0.058 Uiso 0.568(5) 1 calc GR . P A 1
C6 C 0.5204(2) 0.4515(2) 0.3765(2) 0.0316(7) Uani 0.568(5) 1 d D . P A 1
H6A H 0.503586 0.434881 0.449535 0.047 Uiso 0.568(5) 1 calc GR . P A 1
H6B H 0.476528 0.427983 0.320436 0.047 Uiso 0.568(5) 1 calc GR . P A 1
H6C H 0.502299 0.497570 0.372532 0.047 Uiso 0.568(5) 1 calc GR . P A 1
C7 C 0.6806(4) 0.46957(19) 0.2487(3) 0.0355(8) Uani 0.568(5) 1 d D . P A 1
H7A H 0.656608 0.514722 0.243684 0.053 Uiso 0.568(5) 1 calc GR . P A 1
H7B H 0.646094 0.444837 0.188069 0.053 Uiso 0.568(5) 1 calc GR . P A 1
H7C H 0.760991 0.467427 0.244062 0.053 Uiso 0.568(5) 1 calc GR . P A 1
C5A C 0.7280(5) 0.3859(2) 0.3096(4) 0.0512(15) Uani 0.432(5) 1 d D . P A 2
H5AA H 0.794682 0.405998 0.281595 0.077 Uiso 0.432(5) 1 calc GR . P A 2
H5AB H 0.689617 0.362166 0.250115 0.077 Uiso 0.432(5) 1 calc GR . P A 2
H5AC H 0.748586 0.356042 0.369302 0.077 Uiso 0.432(5) 1 calc GR . P A 2
C6A C 0.5363(4) 0.4105(3) 0.3840(4) 0.0504(15) Uani 0.432(5) 1 d D . P A 2
H6AA H 0.549158 0.376591 0.439058 0.076 Uiso 0.432(5) 1 calc GR . P A 2
H6AB H 0.501894 0.391671 0.317379 0.076 Uiso 0.432(5) 1 calc GR . P A 2
H6AC H 0.487362 0.443489 0.413416 0.076 Uiso 0.432(5) 1 calc GR . P A 2
C7A C 0.6242(5) 0.4874(2) 0.2512(3) 0.0362(10) Uani 0.432(5) 1 d D . P A 2
H7AA H 0.567494 0.519277 0.268198 0.054 Uiso 0.432(5) 1 calc GR . P A 2
H7AB H 0.598717 0.461121 0.188361 0.054 Uiso 0.432(5) 1 calc GR . P A 2
H7AC H 0.692415 0.509807 0.233030 0.054 Uiso 0.432(5) 1 calc GR . P A 2
C27 C 0.3539(5) 0.7490(4) 0.4107(4) 0.0317(12) Uani 0.430(14) 1 d D . P B 3
H27 H 0.406046 0.760310 0.467382 0.038 Uiso 0.430(14) 1 calc R . P B 3
C28 C 0.2404(3) 0.7578(5) 0.4298(3) 0.0499(15) Uani 0.570(14) 1 d D . P B 3
H28 H 0.217868 0.780495 0.492973 0.060 Uiso 0.570(14) 1 calc R . P B 3
C29 C 0.1618(4) 0.7327(4) 0.3547(6) 0.0448(18) Uani 0.570(14) 1 d D . P B 3
H29 H 0.085357 0.738510 0.365922 0.054 Uiso 0.570(14) 1 calc R . P B 3
C30 C 0.1976(5) 0.6990(4) 0.2625(7) 0.0436(14) Uani 0.570(14) 1 d D . P B 3
H30 H 0.144994 0.679525 0.213334 0.052 Uiso 0.570(14) 1 calc R . P B 3
C31 C 0.3127(5) 0.6937(3) 0.2421(6) 0.0360(11) Uani 0.570(14) 1 d D . P B 3
H31 H 0.338051 0.670019 0.181105 0.043 Uiso 0.570(14) 1 calc R . P B 3
C27A C 0.3587(4) 0.7785(5) 0.4000(4) 0.0426(13) Uani 0.570(14) 1 d D . P B 4
H27A H 0.416741 0.802111 0.435593 0.051 Uiso 0.570(14) 1 calc R . P B 4
C28A C 0.2473(4) 0.7949(5) 0.4265(4) 0.0454(17) Uani 0.430(14) 1 d D . P B 4
H28A H 0.233096 0.830475 0.473347 0.054 Uiso 0.430(14) 1 calc R . P B 4
C29A C 0.1608(7) 0.7580(5) 0.3826(8) 0.0430(18) Uani 0.430(14) 1 d D . P B 4
H29A H 0.087252 0.765500 0.403668 0.052 Uiso 0.430(14) 1 calc R . P B 4
C30A C 0.1842(6) 0.7100(4) 0.3074(9) 0.0387(19) Uani 0.430(14) 1 d D . P B 4
H30A H 0.125405 0.685736 0.274520 0.046 Uiso 0.430(14) 1 calc R . P B 4
C31A C 0.2941(6) 0.6964(4) 0.2786(8) 0.0338(15) Uani 0.430(14) 1 d D . P B 4
H31A H 0.303306 0.663310 0.225700 0.041 Uiso 0.430(14) 1 calc R . P B 4


_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 C1 2.0582(13) . ?
Co1 C12 2.0431(15) . ?
Co1 C22 2.0435(18) . ?
N1 C1 1.3610(17) . ?
N1 C2 1.3799(18) . ?
N1 C4 1.4922(18) . ?
N2 C1 1.3650(17) . ?
N2 C3 1.3826(19) . ?
N2 C8 1.4908(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.338(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.513(3) . ?
C4 C6 1.547(3) . ?
C4 C7 1.463(3) . ?
C4 C5A 1.595(4) . ?
C4 C6A 1.508(4) . ?
C4 C7A 1.569(4) . ?
C8 C9 1.524(3) . ?
C8 C10 1.515(2) . ?
C8 C11 1.530(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.547(2) . ?
C13 C14 1.534(2) . ?
C13 C15 1.550(2) . ?
C13 C16 1.530(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.385(2) . ?
C16 C21 1.389(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(2) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.539(2) . ?
C23 C24 1.5231(19) . ?
C23 C25 1.522(2) . ?
C23 C26 1.536(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.273(6) . ?
C26 C31 1.436(5) . ?
C26 C27A 1.490(6) . ?
C26 C31A 1.363(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.386(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.369(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.374(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.402(7) . ?
C31 H31 0.9300 . ?
C27A H27A 0.9300 . ?
C27A C28A 1.411(7) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.362(9) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.358(7) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.389(8) . ?
C31A H31A 0.9300 . ?

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
C12 Co1 C1 127.02(6) . . ?
C12 Co1 C22 122.64(6) . . ?
C22 Co1 C1 110.08(6) . . ?
C1 N1 C2 110.91(12) . . ?
C1 N1 C4 126.66(11) . . ?
C2 N1 C4 122.42(12) . . ?
C1 N2 C3 110.63(12) . . ?
C1 N2 C8 125.02(12) . . ?
C3 N2 C8 124.01(12) . . ?
N1 C1 Co1 126.92(10) . . ?
N1 C1 N2 104.22(11) . . ?
N2 C1 Co1 128.26(10) . . ?
N1 C2 H2 126.4 . . ?
C3 C2 N1 107.11(13) . . ?
C3 C2 H2 126.4 . . ?
N2 C3 H3 126.4 . . ?
C2 C3 N2 107.13(13) . . ?
C2 C3 H3 126.4 . . ?
N1 C4 C5 105.25(15) . . ?
N1 C4 C6 104.67(15) . . ?
N1 C4 C5A 109.41(19) . . ?
N1 C4 C6A 115.48(19) . . ?
N1 C4 C7A 111.78(17) . . ?
C5 C4 C6 110.8(2) . . ?
C7 C4 N1 109.29(15) . . ?
C7 C4 C5 113.5(2) . . ?
C7 C4 C6 112.7(2) . . ?
C6A C4 C5A 108.7(3) . . ?
C6A C4 C7A 107.2(3) . . ?
C7A C4 C5A 103.6(3) . . ?
N2 C8 C9 107.69(12) . . ?
N2 C8 C10 109.84(13) . . ?
N2 C8 C11 109.32(15) . . ?
C9 C8 C11 110.60(17) . . ?
C10 C8 C9 110.08(16) . . ?
C10 C8 C11 109.28(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Co1 C12 H12A 106.7 . . ?
Co1 C12 H12B 106.7 . . ?
H12A C12 H12B 106.6 . . ?
C13 C12 Co1 122.33(10) . . ?
C13 C12 H12A 106.7 . . ?
C13 C12 H12B 106.7 . . ?
C12 C13 C15 110.47(12) . . ?
C14 C13 C12 107.49(13) . . ?
C14 C13 C15 109.06(13) . . ?
C16 C13 C12 112.19(12) . . ?
C16 C13 C14 111.66(12) . . ?
C16 C13 C15 105.96(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C13 122.76(13) . . ?
C17 C16 C21 116.28(14) . . ?
C21 C16 C13 120.89(13) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.66(15) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.91(16) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118.36(15) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.84(15) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 119.0 . . ?
C20 C21 C16 121.92(14) . . ?
C20 C21 H21 119.0 . . ?
Co1 C22 H22A 106.6 . . ?
Co1 C22 H22B 106.6 . . ?
H22A C22 H22B 106.5 . . ?
C23 C22 Co1 123.04(11) . . ?
C23 C22 H22A 106.6 . . ?
C23 C22 H22B 106.6 . . ?
C24 C23 C22 109.85(13) . . ?
C24 C23 C26 109.14(12) . . ?
C25 C23 C22 109.05(13) . . ?
C25 C23 C24 107.56(14) . . ?
C25 C23 C26 111.43(12) . . ?
C26 C23 C22 109.78(12) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C23 125.9(3) . . ?
C27 C26 C31 119.2(5) . . ?
C31 C26 C23 113.1(3) . . ?
C27A C26 C23 120.6(2) . . ?
C31A C26 C23 130.7(4) . . ?
C31A C26 C27A 108.7(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C5A H5AA 109.5 . . ?
C4 C5A H5AB 109.5 . . ?
C4 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4 C6A H6AA 109.5 . . ?
C4 C6A H6AB 109.5 . . ?
C4 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C4 C7A H7AA 109.5 . . ?
C4 C7A H7AB 109.5 . . ?
C4 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C26 C27 H27 118.5 . . ?
C26 C27 C28 123.0(5) . . ?
C28 C27 H27 118.5 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(5) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.5(5) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 121.3 . . ?
C30 C31 C26 117.4(4) . . ?
C30 C31 H31 121.3 . . ?
C26 C27A H27A 117.6 . . ?
C28A C27A C26 124.7(6) . . ?
C28A C27A H27A 117.6 . . ?
C27A C28A H28A 120.5 . . ?
C29A C28A C27A 119.0(6) . . ?
C29A C28A H28A 120.5 . . ?
C28A C29A H29A 120.7 . . ?
C30A C29A C28A 118.7(7) . . ?
C30A C29A H29A 120.7 . . ?
C29A C30A H30A 119.3 . . ?
C29A C30A C31A 121.3(6) . . ?
C31A C30A H30A 119.3 . . ?
C26 C31A C30A 127.3(6) . . ?
C26 C31A H31A 116.3 . . ?
C30A C31A H31A 116.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.242
_oxdiff_exptl_absorpt_empirical_full_min 0.731
