# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_wl67
_database_code_depnum_ccdc_archive 'CCDC 1830450'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H19 N3'
_chemical_formula_weight         277.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.7983(7)
_cell_length_b                   33.609(4)
_cell_length_c                   5.9283(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.610(4)
_cell_angle_gamma                90
_cell_volume                     1516.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13967
_cell_measurement_theta_min      2.424
_cell_measurement_theta_max      27.723

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   0.6592
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13967
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.424
_diffrn_reflns_theta_max         27.723
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3522
_reflns_number_gt                2195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+0.1580P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3522
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1390
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
N1 N 0.48463(18) 0.13709(4) 0.5625(2) 0.0241(4) Uani 1 1 d . . . . .
C1 C 0.3624(2) 0.15780(5) 0.3844(3) 0.0233(4) Uani 1 1 d . . . . .
N2 N 0.68596(17) 0.09891(4) 0.7370(2) 0.0253(4) Uani 1 1 d . . . . .
C2 C 0.1895(2) 0.14415(6) 0.3226(3) 0.0303(4) Uani 1 1 d . . . . .
N3 N 0.8481(2) 0.02637(5) 1.1181(3) 0.0346(4) Uani 1 1 d . . . . .
C3 C 0.0743(2) 0.16408(6) 0.1478(3) 0.0337(5) Uani 1 1 d . . . . .
H3B H -0.043662 0.155010 0.103703 0.040 Uiso 1 1 calc R U . . .
C4 C 0.1244(2) 0.19653(6) 0.0358(3) 0.0306(5) Uani 1 1 d . . . . .
C5 C 0.2964(2) 0.20993(6) 0.1069(3) 0.0290(4) Uani 1 1 d . . . . .
H5A H 0.332165 0.232774 0.034697 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4178(2) 0.19097(5) 0.2802(3) 0.0251(4) Uani 1 1 d . . . . .
C7 C 0.1275(3) 0.10909(7) 0.4405(4) 0.0496(6) Uani 1 1 d . . . . .
H7A H 0.204199 0.086235 0.433494 0.074 Uiso 1 1 calc R U . . .
H7B H 0.006742 0.102417 0.362455 0.074 Uiso 1 1 calc R U . . .
H7C H 0.131019 0.115741 0.602387 0.074 Uiso 1 1 calc R U . . .
C8 C -0.0032(3) 0.21646(7) -0.1595(4) 0.0484(6) Uani 1 1 d . . . . .
H8A H 0.023506 0.244945 -0.160545 0.073 Uiso 1 1 calc R U . . .
H8B H -0.123262 0.212813 -0.137968 0.073 Uiso 1 1 calc R U . . .
H8C H 0.007355 0.204572 -0.306795 0.073 Uiso 1 1 calc R U . . .
C9 C 0.6040(2) 0.20575(6) 0.3477(4) 0.0382(5) Uani 1 1 d . . . . .
H9A H 0.637134 0.209063 0.515801 0.057 Uiso 1 1 calc R U . . .
H9B H 0.613395 0.231383 0.272485 0.057 Uiso 1 1 calc R U . . .
H9C H 0.682709 0.186441 0.298668 0.057 Uiso 1 1 calc R U . . .
C10 C 0.6096(2) 0.11124(6) 0.5184(3) 0.0274(4) Uani 1 1 d . . . . .
C11 C 0.4850(2) 0.13986(6) 0.7963(3) 0.0278(4) Uani 1 1 d . . . . .
H11A H 0.409392 0.155785 0.864591 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6121(2) 0.11583(6) 0.9063(3) 0.0280(4) Uani 1 1 d . . . . .
H12A H 0.645205 0.111246 1.068161 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8300(2) 0.07008(6) 0.7838(3) 0.0334(5) Uani 1 1 d . . . . .
H13A H 0.932272 0.082239 0.889969 0.040 Uiso 1 1 calc R U . . .
H13B H 0.865419 0.063735 0.637408 0.040 Uiso 1 1 calc R U . . .
C14 C 0.7813(2) 0.03205(6) 0.8897(3) 0.0250(4) Uani 1 1 d . . . . .
C15 C 0.6757(2) 0.00500(6) 0.7547(3) 0.0268(4) Uani 1 1 d . . . . .
H15A H 0.630937 0.010198 0.595141 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6352(2) -0.02946(6) 0.8508(3) 0.0353(5) Uani 1 1 d . . . . .
H16A H 0.561152 -0.048497 0.758734 0.042 Uiso 1 1 calc R U . . .
C17 C 0.7014(2) -0.03672(6) 1.0812(3) 0.0346(5) Uani 1 1 d . . . . .
H17A H 0.675211 -0.060820 1.150404 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8058(2) -0.00850(6) 1.2087(3) 0.0349(5) Uani 1 1 d . . . . .
H18A H 0.851132 -0.013474 1.368359 0.042 Uiso 1 1 calc R U . . .


_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 C10 1.373(2) . ?
N1 C11 1.389(2) . ?
N1 C1 1.438(2) . ?
C1 C6 1.388(2) . ?
C1 C2 1.396(2) . ?
N2 C10 1.367(2) . ?
N2 C12 1.384(2) . ?
N2 C13 1.463(2) . ?
C2 C3 1.387(3) . ?
C2 C7 1.503(3) . ?
N3 C14 1.354(2) . ?
N3 C18 1.359(3) . ?
C3 C4 1.377(3) . ?
C3 H3B 0.9500 . ?
C4 C5 1.390(2) . ?
C4 C8 1.509(3) . ?
C5 C6 1.390(2) . ?
C5 H5A 0.9500 . ?
C6 C9 1.503(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.333(2) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.509(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.363(3) . ?
C15 C16 1.358(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.373(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.366(3) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?

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
C10 N1 C11 112.69(14) . . ?
C10 N1 C1 123.43(14) . . ?
C11 N1 C1 123.84(15) . . ?
C6 C1 C2 121.58(16) . . ?
C6 C1 N1 119.66(15) . . ?
C2 C1 N1 118.75(16) . . ?
C10 N2 C12 113.52(14) . . ?
C10 N2 C13 122.54(15) . . ?
C12 N2 C13 123.93(15) . . ?
C3 C2 C1 117.94(17) . . ?
C3 C2 C7 120.31(17) . . ?
C1 C2 C7 121.76(17) . . ?
C14 N3 C18 116.31(17) . . ?
C4 C3 C2 122.50(17) . . ?
C4 C3 H3B 118.7 . . ?
C2 C3 H3B 118.7 . . ?
C3 C4 C5 117.83(17) . . ?
C3 C4 C8 120.85(17) . . ?
C5 C4 C8 121.32(19) . . ?
C6 C5 C4 122.13(18) . . ?
C6 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
C1 C6 C5 117.97(16) . . ?
C1 C6 C9 121.52(16) . . ?
C5 C6 C9 120.49(17) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 N1 101.04(14) . . ?
C12 C11 N1 106.69(16) . . ?
C12 C11 H11A 126.7 . . ?
N1 C11 H11A 126.7 . . ?
C11 C12 N2 106.05(15) . . ?
C11 C12 H12A 127.0 . . ?
N2 C12 H12A 127.0 . . ?
N2 C13 C14 112.80(14) . . ?
N2 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N2 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N3 C14 C15 123.00(17) . . ?
N3 C14 C13 117.32(16) . . ?
C15 C14 C13 119.68(16) . . ?
C16 C15 C14 119.24(17) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C15 C16 C17 119.84(18) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C18 C17 C16 118.46(19) . . ?
C18 C17 H17A 120.8 . . ?
C16 C17 H17A 120.8 . . ?
N3 C18 C17 123.15(18) . . ?
N3 C18 H18A 118.4 . . ?
C17 C18 H18A 118.4 . . ?

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
C10 N1 C1 C6 -77.9(2) . . . . ?
C11 N1 C1 C6 104.6(2) . . . . ?
C10 N1 C1 C2 102.8(2) . . . . ?
C11 N1 C1 C2 -74.7(2) . . . . ?
C6 C1 C2 C3 1.8(3) . . . . ?
N1 C1 C2 C3 -178.92(17) . . . . ?
C6 C1 C2 C7 -177.94(19) . . . . ?
N1 C1 C2 C7 1.3(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C7 C2 C3 C4 179.5(2) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C2 C3 C4 C8 177.72(19) . . . . ?
C3 C4 C5 C6 1.9(3) . . . . ?
C8 C4 C5 C6 -177.35(18) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
N1 C1 C6 C5 179.27(16) . . . . ?
C2 C1 C6 C9 179.73(18) . . . . ?
N1 C1 C6 C9 0.5(3) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C4 C5 C6 C9 178.37(17) . . . . ?
C12 N2 C10 N1 0.4(2) . . . . ?
C13 N2 C10 N1 179.52(15) . . . . ?
C11 N1 C10 N2 -0.50(19) . . . . ?
C1 N1 C10 N2 -178.26(15) . . . . ?
C10 N1 C11 C12 0.4(2) . . . . ?
C1 N1 C11 C12 178.16(16) . . . . ?
N1 C11 C12 N2 -0.1(2) . . . . ?
C10 N2 C12 C11 -0.2(2) . . . . ?
C13 N2 C12 C11 -179.28(16) . . . . ?
C10 N2 C13 C14 -116.43(19) . . . . ?
C12 N2 C13 C14 62.6(2) . . . . ?
C18 N3 C14 C15 0.7(3) . . . . ?
C18 N3 C14 C13 -178.52(16) . . . . ?
N2 C13 C14 N3 -105.37(18) . . . . ?
N2 C13 C14 C15 75.4(2) . . . . ?
N3 C14 C15 C16 -0.4(3) . . . . ?
C13 C14 C15 C16 178.84(17) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C14 N3 C18 C17 -0.3(3) . . . . ?
C16 C17 C18 N3 -0.3(3) . . . . ?

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.271
_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_wl168
_database_code_depnum_ccdc_archive 'CCDC 1830451'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H55 Fe N5 Si4'
_chemical_formula_weight         654.00

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.1005(11)
_cell_length_b                   21.0469(18)
_cell_length_c                   15.0905(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.064(5)
_cell_angle_gamma                90
_cell_volume                     3784.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    36308
_cell_measurement_theta_min      1.935
_cell_measurement_theta_max      27.550

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   0.6852
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.550
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36308
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8726
_reflns_number_gt                6375
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+0.9841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8726
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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_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
Fe1 Fe 0.77868(2) 0.13959(2) 0.73564(2) 0.02100(8) Uani 1 1 d . . . . .
Si1 Si 0.55695(5) 0.22399(3) 0.68872(4) 0.02973(15) Uani 1 1 d . . . . .
N1 N 0.68791(14) -0.00234(7) 0.68710(11) 0.0240(4) Uani 1 1 d . . . . .
C1 C 0.60103(17) -0.00503(9) 0.74236(14) 0.0238(4) Uani 1 1 d . . . . .
Si2 Si 0.65339(6) 0.19490(3) 0.88189(4) 0.03203(15) Uani 1 1 d . . . . .
N2 N 0.81693(13) 0.02512(7) 0.61440(11) 0.0222(4) Uani 1 1 d . . . . .
C2 C 0.49086(18) 0.00763(10) 0.70201(14) 0.0276(5) Uani 1 1 d . . . . .
Si3 Si 0.95211(5) 0.24340(3) 0.70461(4) 0.02378(13) Uani 1 1 d . . . . .
N3 N 0.94151(15) 0.07488(9) 0.42748(12) 0.0320(4) Uani 1 1 d . . . . .
C3 C 0.40716(18) -0.00021(10) 0.75341(15) 0.0301(5) Uani 1 1 d . . . . .
H3A H 0.331845 0.009393 0.727118 0.036 Uiso 1 1 calc R U . . .
Si4 Si 1.04541(5) 0.12709(3) 0.80520(5) 0.03156(15) Uani 1 1 d . . . . .
N4 N 0.65524(14) 0.18844(8) 0.76878(12) 0.0255(4) Uani 1 1 d . . . . .
C4 C 0.42929(18) -0.02138(10) 0.84104(15) 0.0318(5) Uani 1 1 d . . . . .
N5 N 0.93484(13) 0.16833(8) 0.74476(11) 0.0237(4) Uani 1 1 d . . . . .
C5 C 0.53961(19) -0.03490(10) 0.87840(15) 0.0300(5) Uani 1 1 d . . . . .
H5A H 0.556063 -0.050037 0.938570 0.036 Uiso 1 1 calc R U . . .
C6 C 0.62746(18) -0.02697(9) 0.83040(14) 0.0265(5) Uani 1 1 d . . . . .
C7 C 0.4591(2) 0.02659(13) 0.60477(15) 0.0433(6) Uani 1 1 d . . . . .
H7A H 0.406301 0.062267 0.599571 0.065 Uiso 1 1 calc R U . . .
H7B H 0.423701 -0.009497 0.569762 0.065 Uiso 1 1 calc R U . . .
H7C H 0.526569 0.039363 0.581643 0.065 Uiso 1 1 calc R U . . .
C8 C 0.3353(2) -0.02952(14) 0.89425(17) 0.0481(7) Uani 1 1 d . . . . .
H8A H 0.359459 -0.058505 0.944748 0.072 Uiso 1 1 calc R U . . .
H8B H 0.269223 -0.047185 0.855153 0.072 Uiso 1 1 calc R U . . .
H8C H 0.316244 0.011841 0.917337 0.072 Uiso 1 1 calc R U . . .
C9 C 0.74571(19) -0.04324(12) 0.87369(16) 0.0400(6) Uani 1 1 d . . . . .
H9A H 0.786341 -0.060133 0.828068 0.060 Uiso 1 1 calc R U . . .
H9B H 0.744160 -0.075258 0.920607 0.060 Uiso 1 1 calc R U . . .
H9C H 0.783624 -0.004926 0.900578 0.060 Uiso 1 1 calc R U . . .
C10 C 0.75459(16) 0.04793(9) 0.67426(13) 0.0214(4) Uani 1 1 d . . . . .
C11 C 0.70983(19) -0.05456(10) 0.63641(15) 0.0316(5) Uani 1 1 d . . . . .
H11A H 0.674214 -0.094896 0.634309 0.038 Uiso 1 1 calc R U . . .
C12 C 0.79097(18) -0.03707(10) 0.59101(15) 0.0297(5) Uani 1 1 d . . . . .
H12A H 0.823977 -0.062573 0.550700 0.036 Uiso 1 1 calc R U . . .
C13 C 0.90208(16) 0.06061(10) 0.57672(14) 0.0246(4) Uani 1 1 d . . . . .
H13A H 0.970199 0.033988 0.580575 0.030 Uiso 1 1 calc R U . . .
H13B H 0.922719 0.099071 0.613689 0.030 Uiso 1 1 calc R U . . .
C14 C 0.86415(17) 0.08033(9) 0.48039(14) 0.0234(4) Uani 1 1 d . . . . .
C15 C 0.75904(19) 0.10536(11) 0.44979(16) 0.0352(5) Uani 1 1 d . . . . .
H15A H 0.705233 0.107972 0.488568 0.042 Uiso 1 1 calc R U . . .
C16 C 0.7332(2) 0.12647(12) 0.36236(17) 0.0429(6) Uani 1 1 d . . . . .
H16A H 0.661311 0.143833 0.339945 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8124(2) 0.12217(11) 0.30806(17) 0.0391(6) Uani 1 1 d . . . . .
H17A H 0.797452 0.137462 0.247921 0.047 Uiso 1 1 calc R U . . .
C18 C 0.9137(2) 0.09527(11) 0.34263(16) 0.0394(6) Uani 1 1 d . . . . .
H18A H 0.967420 0.090808 0.304054 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5566(2) 0.19061(12) 0.57360(16) 0.0402(6) Uani 1 1 d . . . . .
H19A H 0.491474 0.206970 0.532021 0.060 Uiso 1 1 calc R U . . .
H19B H 0.552504 0.144150 0.575899 0.060 Uiso 1 1 calc R U . . .
H19C H 0.625613 0.203246 0.552659 0.060 Uiso 1 1 calc R U . . .
C20 C 0.4106(2) 0.21434(15) 0.7114(2) 0.0555(8) Uani 1 1 d . . . . .
H20A H 0.357129 0.231032 0.660404 0.083 Uiso 1 1 calc R U . . .
H20B H 0.402762 0.237751 0.766099 0.083 Uiso 1 1 calc R U . . .
H20C H 0.395332 0.169189 0.719582 0.083 Uiso 1 1 calc R U . . .
C21 C 0.5815(2) 0.31133(11) 0.67841(17) 0.0425(6) Uani 1 1 d . . . . .
H21A H 0.519395 0.329997 0.635991 0.064 Uiso 1 1 calc R U . . .
H21B H 0.652070 0.318203 0.656376 0.064 Uiso 1 1 calc R U . . .
H21C H 0.585801 0.331480 0.737456 0.064 Uiso 1 1 calc R U . . .
C22 C 0.5356(2) 0.14995(12) 0.91847(19) 0.0495(7) Uani 1 1 d . . . . .
H22A H 0.544679 0.150786 0.984275 0.074 Uiso 1 1 calc R U . . .
H22B H 0.536551 0.105833 0.897846 0.074 Uiso 1 1 calc R U . . .
H22C H 0.463923 0.169704 0.892429 0.074 Uiso 1 1 calc R U . . .
C23 C 0.6421(3) 0.27901(12) 0.91931(18) 0.0559(8) Uani 1 1 d . . . . .
H23A H 0.648726 0.280268 0.984943 0.084 Uiso 1 1 calc R U . . .
H23B H 0.569198 0.296485 0.891383 0.084 Uiso 1 1 calc R U . . .
H23C H 0.702330 0.304338 0.901195 0.084 Uiso 1 1 calc R U . . .
C24 C 0.7856(2) 0.16271(15) 0.94928(17) 0.0543(7) Uani 1 1 d . . . . .
H24A H 0.784376 0.168527 1.013528 0.081 Uiso 1 1 calc R U . . .
H24B H 0.850160 0.185355 0.933314 0.081 Uiso 1 1 calc R U . . .
H24C H 0.791831 0.117337 0.936377 0.081 Uiso 1 1 calc R U . . .
C25 C 0.86256(19) 0.25671(12) 0.59272(16) 0.0391(6) Uani 1 1 d . . . . .
H25A H 0.873672 0.300120 0.572469 0.059 Uiso 1 1 calc R U . . .
H25B H 0.783543 0.250665 0.597591 0.059 Uiso 1 1 calc R U . . .
H25C H 0.883313 0.226367 0.549178 0.059 Uiso 1 1 calc R U . . .
C26 C 0.9152(2) 0.30525(10) 0.78316(16) 0.0362(5) Uani 1 1 d . . . . .
H26A H 0.926826 0.347533 0.759205 0.054 Uiso 1 1 calc R U . . .
H26B H 0.963061 0.300221 0.842217 0.054 Uiso 1 1 calc R U . . .
H26C H 0.836336 0.300452 0.789307 0.054 Uiso 1 1 calc R U . . .
C27 C 1.09792(18) 0.26187(11) 0.68549(16) 0.0328(5) Uani 1 1 d . . . . .
H27A H 1.102151 0.306590 0.668313 0.049 Uiso 1 1 calc R U . . .
H27B H 1.116147 0.234776 0.637223 0.049 Uiso 1 1 calc R U . . .
H27C H 1.151577 0.253875 0.740952 0.049 Uiso 1 1 calc R U . . .
C28 C 1.1207(2) 0.17256(14) 0.90393(18) 0.0524(7) Uani 1 1 d . . . . .
H28A H 1.181954 0.146605 0.936344 0.079 Uiso 1 1 calc R U . . .
H28B H 1.068143 0.183175 0.944286 0.079 Uiso 1 1 calc R U . . .
H28C H 1.151474 0.211749 0.882958 0.079 Uiso 1 1 calc R U . . .
C29 C 0.9991(2) 0.05097(12) 0.8513(2) 0.0501(7) Uani 1 1 d . . . . .
H29A H 1.064674 0.028299 0.883634 0.075 Uiso 1 1 calc R U . . .
H29B H 0.961272 0.024504 0.801664 0.075 Uiso 1 1 calc R U . . .
H29C H 0.947125 0.060245 0.892616 0.075 Uiso 1 1 calc R U . . .
C30 C 1.15256(19) 0.10324(12) 0.73559(19) 0.0464(7) Uani 1 1 d . . . . .
H30A H 1.224729 0.095696 0.775037 0.070 Uiso 1 1 calc R U . . .
H30B H 1.160973 0.137285 0.692972 0.070 Uiso 1 1 calc R U . . .
H30C H 1.128013 0.064262 0.702379 0.070 Uiso 1 1 calc R U . . .


_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
Fe1 N4 1.9492(16) . ?
Fe1 N5 1.9658(16) . ?
Fe1 C10 2.1377(19) . ?
Si1 N4 1.7122(18) . ?
Si1 C20 1.872(3) . ?
Si1 C21 1.873(2) . ?
Si1 C19 1.873(2) . ?
N1 C10 1.365(2) . ?
N1 C11 1.391(2) . ?
N1 C1 1.453(2) . ?
C1 C6 1.390(3) . ?
C1 C2 1.391(3) . ?
Si2 N4 1.7163(18) . ?
Si2 C24 1.867(3) . ?
Si2 C23 1.870(3) . ?
Si2 C22 1.873(3) . ?
N2 C10 1.362(2) . ?
N2 C12 1.378(3) . ?
N2 C13 1.465(2) . ?
C2 C3 1.389(3) . ?
C2 C7 1.504(3) . ?
Si3 N5 1.7180(17) . ?
Si3 C25 1.861(2) . ?
Si3 C26 1.866(2) . ?
Si3 C27 1.878(2) . ?
N3 C18 1.337(3) . ?
N3 C14 1.337(2) . ?
C3 C4 1.377(3) . ?
Si4 N5 1.7172(17) . ?
Si4 C28 1.869(3) . ?
Si4 C29 1.871(3) . ?
Si4 C30 1.874(3) . ?
C4 C5 1.385(3) . ?
C4 C8 1.512(3) . ?
C5 C6 1.397(3) . ?
C6 C9 1.505(3) . ?
C11 C12 1.343(3) . ?
C13 C14 1.504(3) . ?
C14 C15 1.379(3) . ?
C15 C16 1.375(3) . ?
C16 C17 1.368(4) . ?
C17 C18 1.368(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
N4 Fe1 N5 126.16(7) . . ?
N4 Fe1 C10 122.32(7) . . ?
N5 Fe1 C10 111.38(7) . . ?
N4 Si1 C20 112.72(11) . . ?
N4 Si1 C21 112.76(10) . . ?
C20 Si1 C21 106.87(13) . . ?
N4 Si1 C19 112.29(10) . . ?
C20 Si1 C19 106.25(13) . . ?
C21 Si1 C19 105.41(12) . . ?
C10 N1 C11 111.12(16) . . ?
C10 N1 C1 128.09(16) . . ?
C11 N1 C1 120.76(16) . . ?
C6 C1 C2 121.66(19) . . ?
C6 C1 N1 119.53(18) . . ?
C2 C1 N1 118.39(18) . . ?
N4 Si2 C24 110.73(10) . . ?
N4 Si2 C23 112.93(10) . . ?
C24 Si2 C23 106.27(14) . . ?
N4 Si2 C22 113.33(11) . . ?
C24 Si2 C22 106.27(13) . . ?
C23 Si2 C22 106.83(13) . . ?
C10 N2 C12 112.15(16) . . ?
C10 N2 C13 125.90(16) . . ?
C12 N2 C13 121.95(16) . . ?
C3 C2 C1 118.0(2) . . ?
C3 C2 C7 119.3(2) . . ?
C1 C2 C7 122.7(2) . . ?
N5 Si3 C25 111.78(10) . . ?
N5 Si3 C26 111.10(9) . . ?
C25 Si3 C26 107.77(11) . . ?
N5 Si3 C27 114.84(9) . . ?
C25 Si3 C27 104.07(11) . . ?
C26 Si3 C27 106.79(10) . . ?
C18 N3 C14 117.33(19) . . ?
C4 C3 C2 122.4(2) . . ?
N5 Si4 C28 113.00(11) . . ?
N5 Si4 C29 111.97(10) . . ?
C28 Si4 C29 106.16(13) . . ?
N5 Si4 C30 112.88(11) . . ?
C28 Si4 C30 107.18(13) . . ?
C29 Si4 C30 105.09(12) . . ?
Si1 N4 Si2 122.61(10) . . ?
Si1 N4 Fe1 121.22(9) . . ?
Si2 N4 Fe1 116.15(9) . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 C8 120.6(2) . . ?
C5 C4 C8 121.4(2) . . ?
Si4 N5 Si3 121.38(10) . . ?
Si4 N5 Fe1 122.13(9) . . ?
Si3 N5 Fe1 115.65(9) . . ?
C4 C5 C6 122.1(2) . . ?
C1 C6 C5 117.8(2) . . ?
C1 C6 C9 122.21(19) . . ?
C5 C6 C9 120.0(2) . . ?
N2 C10 N1 103.33(16) . . ?
N2 C10 Fe1 123.80(14) . . ?
N1 C10 Fe1 132.64(14) . . ?
C12 C11 N1 106.89(18) . . ?
C11 C12 N2 106.50(18) . . ?
N2 C13 C14 113.52(17) . . ?
N3 C14 C15 122.3(2) . . ?
N3 C14 C13 115.22(18) . . ?
C15 C14 C13 122.45(18) . . ?
C16 C15 C14 119.1(2) . . ?
C17 C16 C15 119.2(2) . . ?
C18 C17 C16 118.3(2) . . ?
N3 C18 C17 123.9(2) . . ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.252
_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_wl28_sq
_database_code_depnum_ccdc_archive 'CCDC 1830453'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H72 Fe2 N8 Si4'
_chemical_formula_weight         985.19

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.4692(11)
_cell_length_b                   28.2574(19)
_cell_length_c                   17.2321(13)
_cell_angle_alpha                90
_cell_angle_beta                 113.491(3)
_cell_angle_gamma                90
_cell_volume                     6461.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    90893
_cell_measurement_theta_min      1.933
_cell_measurement_theta_max      27.559

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   0.6359
_exptl_transmission_factor_max   0.7194
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.556
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90893
_diffrn_reflns_av_unetI/netI     0.1471
_diffrn_reflns_av_R_equivalents  0.1559
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.933
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14854
_reflns_number_gt                7721
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0683P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14854
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1622
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Fe1 Fe 0.48736(4) 0.15513(2) 0.19852(3) 0.02156(14) Uani 1 1 d . . . . .
Si1 Si 0.58925(9) 0.08287(4) 0.12079(8) 0.0335(3) Uani 1 1 d . . . . .
N1 N 0.3840(2) 0.10682(10) 0.31254(19) 0.0260(8) Uani 1 1 d . . . . .
C1 C 0.4026(3) 0.05824(12) 0.2958(2) 0.0276(9) Uani 1 1 d . . . . .
Fe2 Fe 0.28363(4) 0.25907(2) 0.17396(3) 0.02126(14) Uani 1 1 d . . . . .
Si2 Si 0.70901(8) 0.11058(4) 0.30212(7) 0.0299(3) Uani 1 1 d . . . . .
N2 N 0.3843(2) 0.18284(10) 0.31262(18) 0.0191(7) Uani 1 1 d . . . . .
C2 C 0.4800(3) 0.03332(13) 0.3583(2) 0.0310(10) Uani 1 1 d . . . . .
Si3 Si 0.19553(9) 0.33077(4) 0.26014(7) 0.0306(3) Uani 1 1 d . . . . .
N3 N 0.5432(2) 0.22139(10) 0.26036(18) 0.0211(7) Uani 1 1 d . . . . .
C3 C 0.5006(3) -0.01215(13) 0.3388(3) 0.0358(11) Uani 1 1 d . . . . .
H3A H 0.553363 -0.029622 0.380312 0.043 Uiso 1 1 calc R U . . .
Si4 Si 0.15302(9) 0.35266(4) 0.07942(7) 0.0294(3) Uani 1 1 d . . . . .
N4 N 0.6019(2) 0.11317(10) 0.21084(19) 0.0256(8) Uani 1 1 d . . . . .
C4 C 0.4468(3) -0.03287(13) 0.2606(3) 0.0341(10) Uani 1 1 d . . . . .
N5 N 0.1266(2) 0.18405(10) 0.05315(19) 0.0238(7) Uani 1 1 d . . . . .
C5 C 0.3678(3) -0.00764(13) 0.2025(3) 0.0353(11) Uani 1 1 d . . . . .
H5A H 0.328551 -0.021872 0.149580 0.042 Uiso 1 1 calc R U . . .
N6 N 0.2764(2) 0.17883(10) 0.05732(18) 0.0218(7) Uani 1 1 d . . . . .
C6 C 0.3437(3) 0.03808(13) 0.2188(2) 0.0288(10) Uani 1 1 d . . . . .
N7 N 0.3842(2) 0.26980(10) 0.11221(18) 0.0224(7) Uani 1 1 d . . . . .
C7 C 0.5421(3) 0.05437(15) 0.4445(3) 0.0448(12) Uani 1 1 d . . . . .
H7A H 0.608658 0.039333 0.467865 0.067 Uiso 1 1 calc R U . . .
H7B H 0.507830 0.048906 0.482589 0.067 Uiso 1 1 calc R U . . .
H7C H 0.549993 0.088474 0.438731 0.067 Uiso 1 1 calc R U . . .
N8 N 0.2017(2) 0.31656(10) 0.16594(19) 0.0267(8) Uani 1 1 d . . . . .
C8 C 0.4731(4) -0.08127(15) 0.2393(3) 0.0574(15) Uani 1 1 d . . . . .
H8A H 0.448347 -0.084615 0.177759 0.086 Uiso 1 1 calc R U . . .
H8B H 0.441665 -0.105380 0.261771 0.086 Uiso 1 1 calc R U . . .
H8C H 0.546422 -0.085348 0.264614 0.086 Uiso 1 1 calc R U . . .
C9 C 0.2555(3) 0.06306(14) 0.1552(3) 0.0442(12) Uani 1 1 d . . . . .
H9A H 0.274015 0.095844 0.149556 0.066 Uiso 1 1 calc R U . . .
H9B H 0.199649 0.062782 0.173715 0.066 Uiso 1 1 calc R U . . .
H9C H 0.234699 0.047001 0.100437 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4113(3) 0.14533(12) 0.2772(2) 0.0219(9) Uani 1 1 d . . . . .
C11 C 0.3421(3) 0.12052(13) 0.3678(2) 0.0265(9) Uani 1 1 d . . . . .
H11A H 0.318061 0.100336 0.399760 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3419(3) 0.16805(13) 0.3679(2) 0.0266(9) Uani 1 1 d . . . . .
H12A H 0.317259 0.187887 0.399932 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3971(3) 0.23310(12) 0.2963(2) 0.0217(8) Uani 1 1 d . . . . .
H13A H 0.385807 0.251432 0.341365 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4976(3) 0.24665(12) 0.3018(2) 0.0221(8) Uani 1 1 d . . . . .
C15 C 0.5430(3) 0.28834(12) 0.3445(2) 0.0255(9) Uani 1 1 d . . . . .
H15A H 0.512170 0.305789 0.374841 0.031 Uiso 1 1 calc R U . . .
C16 C 0.6323(3) 0.30396(13) 0.3424(3) 0.0304(10) Uani 1 1 d . . . . .
H16A H 0.663889 0.331779 0.372127 0.036 Uiso 1 1 calc R U . . .
C17 C 0.6757(3) 0.27858(13) 0.2963(2) 0.0308(10) Uani 1 1 d . . . . .
H17A H 0.735820 0.289148 0.292107 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6290(3) 0.23814(13) 0.2575(2) 0.0255(9) Uani 1 1 d . . . . .
H18A H 0.658765 0.220599 0.226332 0.031 Uiso 1 1 calc R U . . .
C19 C 0.4557(3) 0.06237(15) 0.0616(3) 0.0477(13) Uani 1 1 d . . . . .
H19A H 0.442269 0.035213 0.090890 0.072 Uiso 1 1 calc R U . . .
H19B H 0.446029 0.053044 0.004050 0.072 Uiso 1 1 calc R U . . .
H19C H 0.409259 0.088162 0.058875 0.072 Uiso 1 1 calc R U . . .
C20 C 0.6703(4) 0.02874(16) 0.1388(3) 0.0583(15) Uani 1 1 d . . . . .
H20A H 0.741263 0.037603 0.168734 0.087 Uiso 1 1 calc R U . . .
H20B H 0.660338 0.014486 0.084168 0.087 Uiso 1 1 calc R U . . .
H20C H 0.651695 0.005876 0.172823 0.087 Uiso 1 1 calc R U . . .
C21 C 0.6227(4) 0.11994(17) 0.0454(3) 0.0515(13) Uani 1 1 d . . . . .
H21A H 0.691396 0.132172 0.074367 0.077 Uiso 1 1 calc R U . . .
H21B H 0.575442 0.146456 0.025418 0.077 Uiso 1 1 calc R U . . .
H21C H 0.618837 0.100546 -0.002956 0.077 Uiso 1 1 calc R U . . .
C22 C 0.7459(4) 0.04970(14) 0.3482(3) 0.0481(13) Uani 1 1 d . . . . .
H22A H 0.686439 0.033283 0.348592 0.072 Uiso 1 1 calc R U . . .
H22B H 0.796792 0.052311 0.406249 0.072 Uiso 1 1 calc R U . . .
H22C H 0.773779 0.031773 0.313833 0.072 Uiso 1 1 calc R U . . .
C23 C 0.8211(3) 0.13416(16) 0.2852(3) 0.0436(12) Uani 1 1 d . . . . .
H23A H 0.808076 0.166913 0.265098 0.065 Uiso 1 1 calc R U . . .
H23B H 0.833040 0.114693 0.243079 0.065 Uiso 1 1 calc R U . . .
H23C H 0.880666 0.133173 0.338777 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6989(3) 0.14587(14) 0.3908(2) 0.0376(11) Uani 1 1 d . . . . .
H24A H 0.631358 0.142029 0.390225 0.056 Uiso 1 1 calc R U . . .
H24B H 0.710983 0.179386 0.383524 0.056 Uiso 1 1 calc R U . . .
H24C H 0.749258 0.134613 0.444971 0.056 Uiso 1 1 calc R U . . .
C25 C 0.0390(3) 0.20034(13) 0.0655(3) 0.0280(9) Uani 1 1 d . . . . .
C26 C -0.0343(3) 0.22609(14) 0.0005(3) 0.0298(10) Uani 1 1 d . . . . .
C27 C -0.1177(3) 0.24085(15) 0.0139(3) 0.0402(12) Uani 1 1 d . . . . .
H27A H -0.168363 0.258216 -0.029637 0.048 Uiso 1 1 calc R U . . .
C28 C -0.1308(3) 0.23166(16) 0.0869(3) 0.0417(11) Uani 1 1 d . . . . .
C29 C -0.0580(3) 0.20568(14) 0.1493(3) 0.0367(10) Uani 1 1 d . . . . .
H29A H -0.066083 0.198977 0.200264 0.044 Uiso 1 1 calc R U . . .
C30 C 0.0274(3) 0.18903(13) 0.1392(3) 0.0298(10) Uani 1 1 d . . . . .
C31 C -0.0240(3) 0.23701(16) -0.0821(3) 0.0440(12) Uani 1 1 d . . . . .
H31A H -0.065209 0.264680 -0.108884 0.066 Uiso 1 1 calc R U . . .
H31B H -0.046865 0.209722 -0.120166 0.066 Uiso 1 1 calc R U . . .
H31C H 0.046759 0.243648 -0.070615 0.066 Uiso 1 1 calc R U . . .
C32 C -0.2228(4) 0.25029(19) 0.0986(4) 0.0680(16) Uani 1 1 d . . . . .
H32A H -0.217923 0.242189 0.155412 0.102 Uiso 1 1 calc R U . . .
H32B H -0.283720 0.235938 0.056239 0.102 Uiso 1 1 calc R U . . .
H32C H -0.226307 0.284750 0.091677 0.102 Uiso 1 1 calc R U . . .
C33 C 0.1011(3) 0.15787(15) 0.2071(3) 0.0398(11) Uani 1 1 d . . . . .
H33A H 0.169769 0.164631 0.212255 0.060 Uiso 1 1 calc R U . . .
H33B H 0.085188 0.124549 0.191839 0.060 Uiso 1 1 calc R U . . .
H33C H 0.096239 0.164229 0.261252 0.060 Uiso 1 1 calc R U . . .
C34 C 0.2214(3) 0.20254(12) 0.0923(2) 0.0228(9) Uani 1 1 d . . . . .
C35 C 0.1247(3) 0.14920(13) -0.0038(2) 0.0286(9) Uani 1 1 d . . . . .
H35A H 0.067782 0.131109 -0.038257 0.034 Uiso 1 1 calc R U . . .
C36 C 0.2173(3) 0.14577(13) -0.0013(2) 0.0263(9) Uani 1 1 d . . . . .
H36A H 0.239156 0.124693 -0.033536 0.032 Uiso 1 1 calc R U . . .
C37 C 0.3841(3) 0.18610(12) 0.0764(2) 0.0210(8) Uani 1 1 d . . . . .
H37A H 0.397905 0.169046 0.031251 0.025 Uiso 1 1 calc R U . . .
C38 C 0.4154(3) 0.23518(12) 0.0745(2) 0.0210(8) Uani 1 1 d . . . . .
C39 C 0.4860(3) 0.24575(13) 0.0394(2) 0.0274(9) Uani 1 1 d . . . . .
H39A H 0.506906 0.221509 0.011702 0.033 Uiso 1 1 calc R U . . .
C40 C 0.5249(3) 0.29042(14) 0.0445(2) 0.0312(10) Uani 1 1 d . . . . .
H40A H 0.572683 0.297220 0.021023 0.037 Uiso 1 1 calc R U . . .
C41 C 0.4929(3) 0.32589(15) 0.0850(3) 0.0321(10) Uani 1 1 d . . . . .
H41A H 0.518166 0.357270 0.089854 0.039 Uiso 1 1 calc R U . . .
C42 C 0.4239(3) 0.31354(13) 0.1172(2) 0.0261(9) Uani 1 1 d . . . . .
H42A H 0.402307 0.337409 0.144993 0.031 Uiso 1 1 calc R U . . .
C43 C 0.1758(3) 0.27656(15) 0.3150(3) 0.0421(11) Uani 1 1 d . . . . .
H43A H 0.103548 0.269817 0.294759 0.063 Uiso 1 1 calc R U . . .
H43B H 0.203373 0.282087 0.376238 0.063 Uiso 1 1 calc R U . . .
H43C H 0.210232 0.249546 0.302708 0.063 Uiso 1 1 calc R U . . .
C44 C 0.0883(4) 0.37065(17) 0.2525(3) 0.0528(14) Uani 1 1 d . . . . .
H44A H 0.095276 0.401102 0.228131 0.079 Uiso 1 1 calc R U . . .
H44B H 0.089328 0.375755 0.309063 0.079 Uiso 1 1 calc R U . . .
H44C H 0.024289 0.355890 0.216195 0.079 Uiso 1 1 calc R U . . .
C45 C 0.3151(3) 0.36167(16) 0.3312(3) 0.0441(12) Uani 1 1 d . . . . .
H45A H 0.303507 0.395901 0.329125 0.066 Uiso 1 1 calc R U . . .
H45B H 0.368864 0.354725 0.311852 0.066 Uiso 1 1 calc R U . . .
H45C H 0.335062 0.350419 0.389405 0.066 Uiso 1 1 calc R U . . .
C46 C 0.1802(3) 0.33061(16) -0.0116(3) 0.0421(11) Uani 1 1 d . . . . .
H46A H 0.182358 0.295946 -0.010520 0.063 Uiso 1 1 calc R U . . .
H46B H 0.245387 0.343005 -0.007145 0.063 Uiso 1 1 calc R U . . .
H46C H 0.127144 0.341324 -0.064773 0.063 Uiso 1 1 calc R U . . .
C47 C 0.2089(4) 0.41424(15) 0.1018(3) 0.0488(13) Uani 1 1 d . . . . .
H47A H 0.281397 0.412532 0.115762 0.073 Uiso 1 1 calc R U . . .
H47B H 0.197646 0.427895 0.149622 0.073 Uiso 1 1 calc R U . . .
H47C H 0.176481 0.434167 0.051690 0.073 Uiso 1 1 calc R U . . .
C48 C 0.0128(3) 0.36048(16) 0.0382(3) 0.0443(12) Uani 1 1 d . . . . .
H48A H -0.019444 0.329496 0.033409 0.066 Uiso 1 1 calc R U . . .
H48B H -0.011473 0.375534 -0.017661 0.066 Uiso 1 1 calc R U . . .
H48C H -0.003914 0.380490 0.077199 0.066 Uiso 1 1 calc R U . . .


_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
Fe1 N4 1.980(3) . ?
Fe1 C10 2.077(4) . ?
Fe1 N3 2.147(3) . ?
Fe1 C37 2.218(4) . ?
Si1 N4 1.717(3) . ?
Si1 C20 1.876(4) . ?
Si1 C21 1.877(5) . ?
Si1 C19 1.881(4) . ?
N1 C11 1.373(5) . ?
N1 C10 1.379(4) . ?
N1 C1 1.449(5) . ?
C1 C6 1.382(5) . ?
C1 C2 1.397(5) . ?
Fe2 N8 1.983(3) . ?
Fe2 C34 2.082(4) . ?
Fe2 N7 2.140(3) . ?
Fe2 C13 2.218(4) . ?
Si2 N4 1.714(3) . ?
Si2 C24 1.879(4) . ?
Si2 C23 1.880(5) . ?
Si2 C22 1.881(4) . ?
N2 C10 1.356(4) . ?
N2 C12 1.387(5) . ?
N2 C13 1.474(4) . ?
C2 C3 1.390(5) . ?
C2 C7 1.518(5) . ?
Si3 N8 1.709(3) . ?
Si3 C44 1.879(4) . ?
Si3 C43 1.881(4) . ?
Si3 C45 1.889(4) . ?
N3 C18 1.348(5) . ?
N3 C14 1.352(5) . ?
C3 C4 1.388(6) . ?
Si4 N8 1.710(3) . ?
Si4 C46 1.869(4) . ?
Si4 C48 1.876(4) . ?
Si4 C47 1.892(4) . ?
C4 C5 1.380(5) . ?
C4 C8 1.504(6) . ?
N5 C34 1.369(4) . ?
N5 C35 1.383(5) . ?
N5 C25 1.441(5) . ?
C5 C6 1.395(5) . ?
N6 C34 1.352(5) . ?
N6 C36 1.392(4) . ?
N6 C37 1.473(4) . ?
C6 C9 1.488(5) . ?
N7 C38 1.348(5) . ?
N7 C42 1.351(4) . ?
C11 C12 1.343(5) . ?
C13 C14 1.470(5) . ?
C14 C15 1.406(5) . ?
C15 C16 1.379(5) . ?
C16 C17 1.391(6) . ?
C17 C18 1.360(5) . ?
C25 C30 1.383(6) . ?
C25 C26 1.401(5) . ?
C26 C27 1.379(6) . ?
C26 C31 1.522(6) . ?
C27 C28 1.371(6) . ?
C28 C29 1.379(6) . ?
C28 C32 1.518(6) . ?
C29 C30 1.396(5) . ?
C30 C33 1.513(5) . ?
C35 C36 1.327(5) . ?
C37 C38 1.463(5) . ?
C38 C39 1.412(5) . ?
C39 C40 1.370(5) . ?
C40 C41 1.401(6) . ?
C41 C42 1.366(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
N4 Fe1 C10 119.28(14) . . ?
N4 Fe1 N3 109.61(12) . . ?
C10 Fe1 N3 89.13(13) . . ?
N4 Fe1 C37 123.80(13) . . ?
C10 Fe1 C37 109.90(14) . . ?
N3 Fe1 C37 96.02(12) . . ?
N4 Si1 C20 115.00(19) . . ?
N4 Si1 C21 112.53(19) . . ?
C20 Si1 C21 104.6(2) . . ?
N4 Si1 C19 111.14(19) . . ?
C20 Si1 C19 106.1(2) . . ?
C21 Si1 C19 106.8(2) . . ?
C11 N1 C10 111.5(3) . . ?
C11 N1 C1 125.0(3) . . ?
C10 N1 C1 123.5(3) . . ?
C6 C1 C2 122.1(3) . . ?
C6 C1 N1 119.3(3) . . ?
C2 C1 N1 118.6(3) . . ?
N8 Fe2 C34 119.74(13) . . ?
N8 Fe2 N7 110.83(12) . . ?
C34 Fe2 N7 88.24(14) . . ?
N8 Fe2 C13 122.20(13) . . ?
C34 Fe2 C13 110.21(13) . . ?
N7 Fe2 C13 97.29(13) . . ?
N4 Si2 C24 112.91(17) . . ?
N4 Si2 C23 111.27(18) . . ?
C24 Si2 C23 106.8(2) . . ?
N4 Si2 C22 115.30(19) . . ?
C24 Si2 C22 104.1(2) . . ?
C23 Si2 C22 105.8(2) . . ?
C10 N2 C12 111.1(3) . . ?
C10 N2 C13 125.9(3) . . ?
C12 N2 C13 123.0(3) . . ?
C3 C2 C1 117.6(4) . . ?
C3 C2 C7 119.9(4) . . ?
C1 C2 C7 122.5(4) . . ?
N8 Si3 C44 115.36(18) . . ?
N8 Si3 C43 111.24(18) . . ?
C44 Si3 C43 103.7(2) . . ?
N8 Si3 C45 110.06(19) . . ?
C44 Si3 C45 106.6(2) . . ?
C43 Si3 C45 109.5(2) . . ?
C18 N3 C14 119.0(3) . . ?
C18 N3 Fe1 117.2(3) . . ?
C14 N3 Fe1 123.8(2) . . ?
C4 C3 C2 122.2(4) . . ?
N8 Si4 C46 112.42(18) . . ?
N8 Si4 C48 114.08(19) . . ?
C46 Si4 C48 106.2(2) . . ?
N8 Si4 C47 112.13(18) . . ?
C46 Si4 C47 105.2(2) . . ?
C48 Si4 C47 106.2(2) . . ?
Si2 N4 Si1 122.69(18) . . ?
Si2 N4 Fe1 122.41(17) . . ?
Si1 N4 Fe1 114.74(16) . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 C8 120.6(4) . . ?
C3 C4 C8 121.4(4) . . ?
C34 N5 C35 110.7(3) . . ?
C34 N5 C25 124.9(3) . . ?
C35 N5 C25 124.3(3) . . ?
C4 C5 C6 122.2(4) . . ?
C34 N6 C36 110.8(3) . . ?
C34 N6 C37 126.2(3) . . ?
C36 N6 C37 123.0(3) . . ?
C1 C6 C5 117.9(4) . . ?
C1 C6 C9 122.1(4) . . ?
C5 C6 C9 120.1(4) . . ?
C38 N7 C42 118.6(3) . . ?
C38 N7 Fe2 124.2(2) . . ?
C42 N7 Fe2 117.0(2) . . ?
Si3 N8 Si4 121.93(18) . . ?
Si3 N8 Fe2 112.48(16) . . ?
Si4 N8 Fe2 125.21(18) . . ?
N2 C10 N1 103.5(3) . . ?
N2 C10 Fe1 120.8(3) . . ?
N1 C10 Fe1 135.4(3) . . ?
C12 C11 N1 106.6(3) . . ?
C11 C12 N2 107.4(3) . . ?
C14 C13 N2 115.8(3) . . ?
C14 C13 Fe2 108.3(2) . . ?
N2 C13 Fe2 113.5(2) . . ?
N3 C14 C15 119.6(3) . . ?
N3 C14 C13 120.4(3) . . ?
C15 C14 C13 119.7(3) . . ?
C16 C15 C14 120.1(4) . . ?
C15 C16 C17 119.3(4) . . ?
C18 C17 C16 117.8(4) . . ?
N3 C18 C17 124.1(4) . . ?
C30 C25 C26 121.5(4) . . ?
C30 C25 N5 119.9(3) . . ?
C26 C25 N5 118.5(4) . . ?
C27 C26 C25 117.2(4) . . ?
C27 C26 C31 120.9(4) . . ?
C25 C26 C31 121.9(4) . . ?
C28 C27 C26 123.1(4) . . ?
C27 C28 C29 118.3(4) . . ?
C27 C28 C32 120.4(4) . . ?
C29 C28 C32 121.3(5) . . ?
C28 C29 C30 121.4(4) . . ?
C25 C30 C29 118.3(4) . . ?
C25 C30 C33 122.5(4) . . ?
C29 C30 C33 119.1(4) . . ?
N6 C34 N5 104.1(3) . . ?
N6 C34 Fe2 120.6(3) . . ?
N5 C34 Fe2 134.8(3) . . ?
C36 C35 N5 107.2(3) . . ?
C35 C36 N6 107.1(3) . . ?
C38 C37 N6 115.9(3) . . ?
C38 C37 Fe1 107.3(2) . . ?
N6 C37 Fe1 114.1(2) . . ?
N7 C38 C39 119.4(3) . . ?
N7 C38 C37 120.8(3) . . ?
C39 C38 C37 119.5(3) . . ?
C40 C39 C38 121.0(4) . . ?
C39 C40 C41 118.9(4) . . ?
C42 C41 C40 117.3(4) . . ?
N7 C42 C41 124.7(4) . . ?

_refine_diff_density_max         0.421
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_wl166
_database_code_depnum_ccdc_archive 'CCDC 1830460'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H72 Co2 N8 Si4'
_chemical_formula_weight         991.35

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.4169(4)
_cell_length_b                   27.5089(9)
_cell_length_c                   18.1503(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.825(2)
_cell_angle_gamma                90
_cell_volume                     5426.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    43754
_cell_measurement_theta_min      1.884
_cell_measurement_theta_max      27.565

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   0.6832
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    0.738
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43754
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.884
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12477
_reflns_number_gt                8944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+2.3280P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12477
_refine_ls_number_parameters     575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.46232(3) 0.04989(2) 0.78330(2) 0.02595(8) Uani 1 1 d . . . . .
Si1 Si 0.68774(7) 0.24206(2) 0.57548(4) 0.03360(16) Uani 1 1 d . . . . .
N1 N 0.6353(2) -0.02804(7) 0.88161(11) 0.0347(5) Uani 1 1 d . . . . .
C1 C 0.7394(2) 0.00317(8) 0.91560(14) 0.0336(5) Uani 1 1 d . . . . .
Co2 Co 0.65590(3) 0.20852(2) 0.73323(2) 0.02470(8) Uani 1 1 d . . . . .
Si2 Si 0.91542(7) 0.22359(3) 0.70907(5) 0.03797(17) Uani 1 1 d . . . . .
N2 N 0.4504(2) -0.05192(7) 0.82165(11) 0.0342(5) Uani 1 1 d . . . . .
C2 C 0.8203(2) 0.01453(9) 0.87450(15) 0.0370(6) Uani 1 1 d . . . . .
Si3 Si 0.62630(7) 0.30445(3) 0.81772(5) 0.0450(2) Uani 1 1 d . . . . .
N3 N 0.28777(19) 0.03345(7) 0.76032(11) 0.0331(5) Uani 1 1 d . . . . .
C3 C 0.9154(3) 0.04656(10) 0.90809(18) 0.0494(7) Uani 1 1 d . . . . .
H3A H 0.970833 0.055087 0.880423 0.059 Uiso 1 1 calc R U . . .
Si4 Si 0.40323(6) 0.24230(2) 0.74364(4) 0.03196(15) Uani 1 1 d . . . . .
N4 N 0.51986(18) 0.04463(6) 0.63065(10) 0.0285(4) Uani 1 1 d . . . . .
C4 C 0.9322(3) 0.06645(10) 0.9803(2) 0.0590(9) Uani 1 1 d . . . . .
N5 N 0.62313(17) 0.09962(6) 0.70796(10) 0.0259(4) Uani 1 1 d . . . . .
C5 C 0.8526(3) 0.05290(11) 1.02028(18) 0.0619(9) Uani 1 1 d . . . . .
H5A H 0.864857 0.065759 1.070655 0.074 Uiso 1 1 calc R U . . .
N6 N 0.53470(18) 0.10832(6) 0.84848(10) 0.0288(4) Uani 1 1 d . . . . .
C6 C 0.7553(3) 0.02119(10) 0.98989(15) 0.0468(7) Uani 1 1 d . . . . .
N7 N 0.75843(18) 0.22275(7) 0.66855(11) 0.0306(4) Uani 1 1 d . . . . .
C7 C 0.8073(3) -0.00749(11) 0.79635(16) 0.0511(7) Uani 1 1 d . . . . .
H7A H 0.782105 -0.041564 0.796074 0.077 Uiso 1 1 calc R U . . .
H7B H 0.886358 -0.005713 0.785745 0.077 Uiso 1 1 calc R U . . .
H7C H 0.744983 0.010483 0.756408 0.077 Uiso 1 1 calc R U . . .
N8 N 0.55729(18) 0.25354(7) 0.77058(11) 0.0297(4) Uani 1 1 d . . . . .
C8 C 1.0222(6) 0.1021(2) 1.0276(4) 0.0537(12) Uiso 0.5 1 d . . P A 1
H8A H 0.978379 0.131069 1.036492 0.080 Uiso 0.5 1 calc R U P A 1
H8B H 1.080363 0.111374 0.999972 0.080 Uiso 0.5 1 calc R U P A 1
H8C H 1.067166 0.087395 1.077374 0.080 Uiso 0.5 1 calc R U P A 1
C8A C 1.0461(6) 0.1017(3) 1.0007(4) 0.0537(12) Uiso 0.5 1 d . . P A 2
H8AA H 1.099540 0.093208 0.969501 0.080 Uiso 0.5 1 calc R U P A 2
H8AB H 1.092177 0.098586 1.055766 0.080 Uiso 0.5 1 calc R U P A 2
H8AC H 1.017464 0.135287 0.989629 0.080 Uiso 0.5 1 calc R U P A 2
C9 C 0.6705(4) 0.00719(14) 1.03529(18) 0.0759(11) Uani 1 1 d . . . . .
H9A H 0.602177 -0.012134 1.002535 0.114 Uiso 1 1 calc R U . . .
H9B H 0.638068 0.036609 1.052512 0.114 Uiso 1 1 calc R U . . .
H9C H 0.715845 -0.012040 1.080467 0.114 Uiso 1 1 calc R U . . .
C10 C 0.5241(2) -0.01166(8) 0.83597(12) 0.0292(5) Uani 1 1 d . . . . .
C11 C 0.6306(3) -0.07749(9) 0.89454(17) 0.0493(7) Uani 1 1 d . . . . .
H11A H 0.696120 -0.097253 0.924522 0.059 Uiso 1 1 calc R U . . .
C12 C 0.5162(3) -0.09216(9) 0.85680(17) 0.0478(7) Uani 1 1 d . . . . .
H12A H 0.485854 -0.124449 0.854599 0.057 Uiso 1 1 calc R U . . .
C13 C 0.3250(2) -0.05342(9) 0.77884(14) 0.0383(6) Uani 1 1 d . . . . .
H13A H 0.289321 -0.084787 0.767216 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2490(2) -0.01493(9) 0.75219(13) 0.0351(6) Uani 1 1 d . . . . .
C15 C 0.1200(3) -0.02442(12) 0.71394(15) 0.0473(7) Uani 1 1 d . . . . .
H15A H 0.092335 -0.057094 0.704937 0.057 Uiso 1 1 calc R U . . .
C16 C 0.0392(3) 0.01155(13) 0.69112(16) 0.0553(8) Uani 1 1 d . . . . .
H16A H -0.045060 0.004432 0.666131 0.066 Uiso 1 1 calc R U . . .
C17 C 0.0786(3) 0.06029(13) 0.70399(18) 0.0581(8) Uani 1 1 d . . . . .
H17A H 0.021705 0.086421 0.689978 0.070 Uiso 1 1 calc R U . . .
C18 C 0.2003(3) 0.06852(11) 0.73699(16) 0.0465(7) Uani 1 1 d . . . . .
H18A H 0.226668 0.101402 0.744444 0.056 Uiso 1 1 calc R U . . .
C19 C 0.4193(2) 0.01191(8) 0.59574(12) 0.0280(5) Uani 1 1 d . . . . .
C20 C 0.3075(3) 0.03198(9) 0.55239(14) 0.0360(6) Uani 1 1 d . . . . .
C21 C 0.2082(3) 0.00094(10) 0.52413(15) 0.0412(6) Uani 1 1 d . . . . .
H21A H 0.131847 0.014039 0.493435 0.049 Uiso 1 1 calc R U . . .
C22 C 0.2164(2) -0.04847(9) 0.53910(14) 0.0373(6) Uani 1 1 d . . . . .
C23 C 0.3292(2) -0.06705(9) 0.58123(13) 0.0344(6) Uani 1 1 d . . . . .
H23A H 0.336348 -0.100995 0.591234 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4331(2) -0.03792(8) 0.60967(12) 0.0298(5) Uani 1 1 d . . . . .
C25 C 0.2931(3) 0.08604(10) 0.53754(18) 0.0576(8) Uani 1 1 d . . . . .
H25A H 0.212844 0.092596 0.499625 0.086 Uiso 1 1 calc R U . . .
H25B H 0.358515 0.097621 0.517339 0.086 Uiso 1 1 calc R U . . .
H25C H 0.298788 0.102957 0.586023 0.086 Uiso 1 1 calc R U . . .
C26 C 0.1053(3) -0.08090(11) 0.51070(18) 0.0568(8) Uani 1 1 d . . . . .
H26A H 0.046913 -0.066449 0.464652 0.085 Uiso 1 1 calc R U . . .
H26B H 0.065944 -0.084427 0.551393 0.085 Uiso 1 1 calc R U . . .
H26C H 0.130891 -0.112933 0.497605 0.085 Uiso 1 1 calc R U . . .
C27 C 0.5538(3) -0.06040(9) 0.65328(15) 0.0432(6) Uani 1 1 d . . . . .
H27A H 0.619756 -0.045233 0.637177 0.065 Uiso 1 1 calc R U . . .
H27B H 0.551397 -0.095326 0.642302 0.065 Uiso 1 1 calc R U . . .
H27C H 0.569389 -0.055344 0.708901 0.065 Uiso 1 1 calc R U . . .
C28 C 0.5319(2) 0.06690(7) 0.69990(12) 0.0244(5) Uani 1 1 d . . . . .
C29 C 0.6033(2) 0.06344(9) 0.59675(14) 0.0377(6) Uani 1 1 d . . . . .
H29A H 0.613086 0.053960 0.548640 0.045 Uiso 1 1 calc R U . . .
C30 C 0.6677(2) 0.09761(9) 0.64489(14) 0.0355(6) Uani 1 1 d . . . . .
H30A H 0.731976 0.116932 0.637288 0.043 Uiso 1 1 calc R U . . .
C31 C 0.6719(2) 0.13419(8) 0.77125(12) 0.0264(5) Uani 1 1 d . . . . .
H31A H 0.762495 0.127769 0.789586 0.032 Uiso 1 1 calc R U . . .
C32 C 0.6344(2) 0.13230(8) 0.84121(12) 0.0282(5) Uani 1 1 d . . . . .
C33 C 0.7063(3) 0.16058(9) 0.90411(14) 0.0399(6) Uani 1 1 d . . . . .
H33A H 0.778753 0.176033 0.900440 0.048 Uiso 1 1 calc R U . . .
C34 C 0.6736(3) 0.16599(10) 0.96958(15) 0.0519(8) Uani 1 1 d . . . . .
H34A H 0.721831 0.185404 1.011093 0.062 Uiso 1 1 calc R U . . .
C35 C 0.5683(3) 0.14270(10) 0.97499(15) 0.0526(8) Uani 1 1 d . . . . .
H35A H 0.542207 0.146368 1.019616 0.063 Uiso 1 1 calc R U . . .
C36 C 0.5037(3) 0.11450(9) 0.91455(14) 0.0422(7) Uani 1 1 d . . . . .
H36A H 0.432697 0.098165 0.918742 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5267(3) 0.26215(11) 0.56179(16) 0.0501(7) Uani 1 1 d . . . . .
H37A H 0.477423 0.234340 0.568619 0.075 Uiso 1 1 calc R U . . .
H37B H 0.491733 0.275429 0.509547 0.075 Uiso 1 1 calc R U . . .
H37C H 0.526330 0.287261 0.600014 0.075 Uiso 1 1 calc R U . . .
C38 C 0.7668(3) 0.29526(10) 0.54683(18) 0.0532(8) Uani 1 1 d . . . . .
H38A H 0.767261 0.322707 0.581350 0.080 Uiso 1 1 calc R U . . .
H38B H 0.722726 0.304535 0.493375 0.080 Uiso 1 1 calc R U . . .
H38C H 0.851575 0.286364 0.550778 0.080 Uiso 1 1 calc R U . . .
C39 C 0.6777(4) 0.19401(11) 0.50068(17) 0.0661(10) Uani 1 1 d . . . . .
H39A H 0.632694 0.165895 0.511329 0.099 Uiso 1 1 calc R U . . .
H39B H 0.760829 0.183973 0.502298 0.099 Uiso 1 1 calc R U . . .
H39C H 0.634385 0.207013 0.449288 0.099 Uiso 1 1 calc R U . . .
C40 C 0.9787(3) 0.28610(10) 0.7391(2) 0.0592(8) Uani 1 1 d . . . . .
H40A H 0.958172 0.307475 0.693750 0.089 Uiso 1 1 calc R U . . .
H40B H 1.068303 0.284256 0.761714 0.089 Uiso 1 1 calc R U . . .
H40C H 0.942621 0.299146 0.777520 0.089 Uiso 1 1 calc R U . . .
C41 C 0.9968(3) 0.19895(12) 0.64181(19) 0.0593(8) Uani 1 1 d . . . . .
H41A H 0.965925 0.166256 0.624937 0.089 Uiso 1 1 calc R U . . .
H41B H 1.085348 0.197411 0.668677 0.089 Uiso 1 1 calc R U . . .
H41C H 0.981609 0.220274 0.596603 0.089 Uiso 1 1 calc R U . . .
C42 C 0.9700(2) 0.18589(11) 0.79933(17) 0.0497(7) Uani 1 1 d . . . . .
H42A H 0.949392 0.151690 0.786623 0.075 Uiso 1 1 calc R U . . .
H42B H 0.929804 0.197009 0.836877 0.075 Uiso 1 1 calc R U . . .
H42C H 1.059374 0.189280 0.821616 0.075 Uiso 1 1 calc R U . . .
C43 C 0.6476(4) 0.35151(11) 0.7479(2) 0.0839(13) Uani 1 1 d . . . . .
H43A H 0.697116 0.337849 0.717352 0.126 Uiso 1 1 calc R U . . .
H43B H 0.689664 0.379912 0.776662 0.126 Uiso 1 1 calc R U . . .
H43C H 0.567009 0.361329 0.713218 0.126 Uiso 1 1 calc R U . . .
C44 C 0.7820(3) 0.29127(10) 0.88603(17) 0.0546(8) Uani 1 1 d . . . . .
H44A H 0.831318 0.274201 0.858464 0.082 Uiso 1 1 calc R U . . .
H44B H 0.773863 0.270838 0.928423 0.082 Uiso 1 1 calc R U . . .
H44C H 0.822615 0.321854 0.907094 0.082 Uiso 1 1 calc R U . . .
C45 C 0.5334(7) 0.3272(3) 0.8875(4) 0.0531(12) Uiso 0.5 1 d . . P B 1
H45A H 0.532408 0.301482 0.924697 0.080 Uiso 0.5 1 calc R U P B 1
H45B H 0.448789 0.335043 0.856832 0.080 Uiso 0.5 1 calc R U P B 1
H45C H 0.573123 0.356234 0.915402 0.080 Uiso 0.5 1 calc R U P B 1
C45A C 0.5424(7) 0.3412(2) 0.8647(4) 0.0531(12) Uiso 0.5 1 d . . P B 2
H45D H 0.587475 0.371438 0.882399 0.080 Uiso 0.5 1 calc R U P B 2
H45E H 0.532066 0.323564 0.909259 0.080 Uiso 0.5 1 calc R U P B 2
H45F H 0.461363 0.348721 0.828357 0.080 Uiso 0.5 1 calc R U P B 2
C46 C 0.3091(2) 0.29403(10) 0.68715(16) 0.0446(6) Uani 1 1 d . . . . .
H46A H 0.341550 0.303387 0.645072 0.067 Uiso 1 1 calc R U . . .
H46B H 0.313554 0.321871 0.721586 0.067 Uiso 1 1 calc R U . . .
H46C H 0.223220 0.283700 0.665448 0.067 Uiso 1 1 calc R U . . .
C47 C 0.3683(2) 0.18681(9) 0.68087(15) 0.0410(6) Uani 1 1 d . . . . .
H47A H 0.401814 0.158059 0.712086 0.062 Uiso 1 1 calc R U . . .
H47B H 0.405811 0.190035 0.639237 0.062 Uiso 1 1 calc R U . . .
H47C H 0.278993 0.183315 0.658445 0.062 Uiso 1 1 calc R U . . .
C48 C 0.3426(3) 0.23023(12) 0.82682(17) 0.0546(8) Uani 1 1 d . . . . .
H48A H 0.394751 0.206086 0.861350 0.082 Uiso 1 1 calc R U . . .
H48B H 0.258251 0.217820 0.807199 0.082 Uiso 1 1 calc R U . . .
H48C H 0.343000 0.260485 0.855413 0.082 Uiso 1 1 calc R U . . .


_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 N3 1.960(2) . ?
Co1 C10 1.966(2) . ?
Co1 C28 1.969(2) . ?
Co1 N6 2.0167(18) . ?
Si1 N7 1.718(2) . ?
Si1 C37 1.862(3) . ?
Si1 C39 1.873(3) . ?
Si1 C38 1.874(3) . ?
N1 C10 1.363(3) . ?
N1 C11 1.384(3) . ?
N1 C1 1.443(3) . ?
C1 C2 1.389(3) . ?
C1 C6 1.395(3) . ?
Co2 N8 1.9306(19) . ?
Co2 N7 1.9345(19) . ?
Co2 C31 2.148(2) . ?
Si2 N7 1.717(2) . ?
Si2 C41 1.873(3) . ?
Si2 C42 1.877(3) . ?
Si2 C40 1.880(3) . ?
N2 C10 1.367(3) . ?
N2 C12 1.380(3) . ?
N2 C13 1.405(3) . ?
C2 C3 1.386(4) . ?
C2 C7 1.507(4) . ?
Si3 N8 1.703(2) . ?
Si3 C45A 1.779(6) . ?
Si3 C44 1.865(3) . ?
Si3 C43 1.879(3) . ?
Si3 C45 1.986(6) . ?
N3 C18 1.360(3) . ?
N3 C14 1.396(3) . ?
C3 C4 1.379(4) . ?
C3 H3A 0.9500 . ?
Si4 N8 1.704(2) . ?
Si4 C47 1.873(3) . ?
Si4 C48 1.873(3) . ?
Si4 C46 1.886(3) . ?
N4 C28 1.367(3) . ?
N4 C29 1.383(3) . ?
N4 C19 1.444(3) . ?
C4 C5 1.375(5) . ?
C4 C8 1.488(7) . ?
C4 C8A 1.573(7) . ?
N5 C28 1.350(3) . ?
N5 C30 1.389(3) . ?
N5 C31 1.464(3) . ?
C5 C6 1.388(4) . ?
C5 H5A 0.9500 . ?
N6 C32 1.357(3) . ?
N6 C36 1.361(3) . ?
C6 C9 1.501(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.337(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.360(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.447(4) . ?
C15 C16 1.329(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.411(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.353(4) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.393(3) . ?
C19 C24 1.394(3) . ?
C20 C21 1.386(4) . ?
C20 C25 1.511(3) . ?
C21 C22 1.384(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(4) . ?
C22 C26 1.507(4) . ?
C23 C24 1.393(3) . ?
C23 H23A 0.9500 . ?
C24 C27 1.497(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.339(3) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.460(3) . ?
C31 H31A 1.0000 . ?
C32 C33 1.417(3) . ?
C33 C34 1.359(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.392(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.361(4) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

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
N3 Co1 C10 95.45(9) . . ?
N3 Co1 C28 120.96(9) . . ?
C10 Co1 C28 114.15(9) . . ?
N3 Co1 N6 121.07(8) . . ?
C10 Co1 N6 112.30(8) . . ?
C28 Co1 N6 94.14(8) . . ?
N7 Si1 C37 111.73(11) . . ?
N7 Si1 C39 113.61(12) . . ?
C37 Si1 C39 105.91(16) . . ?
N7 Si1 C38 113.14(12) . . ?
C37 Si1 C38 105.69(14) . . ?
C39 Si1 C38 106.13(15) . . ?
C10 N1 C11 110.5(2) . . ?
C10 N1 C1 123.74(19) . . ?
C11 N1 C1 125.6(2) . . ?
C2 C1 C6 121.9(3) . . ?
C2 C1 N1 120.0(2) . . ?
C6 C1 N1 118.1(2) . . ?
N8 Co2 N7 127.55(8) . . ?
N8 Co2 C31 119.96(8) . . ?
N7 Co2 C31 112.30(8) . . ?
N7 Si2 C41 112.15(13) . . ?
N7 Si2 C42 113.00(11) . . ?
C41 Si2 C42 105.69(14) . . ?
N7 Si2 C40 113.25(12) . . ?
C41 Si2 C40 107.27(15) . . ?
C42 Si2 C40 104.88(14) . . ?
C10 N2 C12 110.2(2) . . ?
C10 N2 C13 126.4(2) . . ?
C12 N2 C13 123.4(2) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 C7 120.5(3) . . ?
C1 C2 C7 121.7(2) . . ?
N8 Si3 C45A 118.2(2) . . ?
N8 Si3 C44 111.98(11) . . ?
C45A Si3 C44 109.6(3) . . ?
N8 Si3 C43 111.29(13) . . ?
C45A Si3 C43 97.6(3) . . ?
C44 Si3 C43 106.78(16) . . ?
N8 Si3 C45 108.9(2) . . ?
C44 Si3 C45 102.9(2) . . ?
C43 Si3 C45 114.7(2) . . ?
C18 N3 C14 117.7(2) . . ?
C18 N3 Co1 120.32(17) . . ?
C14 N3 Co1 120.75(17) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
N8 Si4 C47 109.35(11) . . ?
N8 Si4 C48 113.87(12) . . ?
C47 Si4 C48 106.46(14) . . ?
N8 Si4 C46 112.69(11) . . ?
C47 Si4 C46 107.72(12) . . ?
C48 Si4 C46 106.38(13) . . ?
C28 N4 C29 110.63(19) . . ?
C28 N4 C19 121.73(18) . . ?
C29 N4 C19 126.96(18) . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 C8 109.0(4) . . ?
C3 C4 C8 132.8(4) . . ?
C5 C4 C8A 132.4(4) . . ?
C3 C4 C8A 109.4(4) . . ?
C28 N5 C30 110.44(18) . . ?
C28 N5 C31 127.88(18) . . ?
C30 N5 C31 121.68(18) . . ?
C4 C5 C6 122.6(3) . . ?
C4 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
C32 N6 C36 118.5(2) . . ?
C32 N6 Co1 122.40(14) . . ?
C36 N6 Co1 116.50(16) . . ?
C5 C6 C1 117.3(3) . . ?
C5 C6 C9 121.1(3) . . ?
C1 C6 C9 121.6(3) . . ?
Si2 N7 Si1 122.11(11) . . ?
Si2 N7 Co2 119.28(11) . . ?
Si1 N7 Co2 118.02(11) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 N8 Si4 124.86(12) . . ?
Si3 N8 Co2 118.29(11) . . ?
Si4 N8 Co2 116.40(10) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C8A H8AA 109.5 . . ?
C4 C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C4 C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 N2 104.63(19) . . ?
N1 C10 Co1 135.17(17) . . ?
N2 C10 Co1 119.78(18) . . ?
C12 C11 N1 107.0(2) . . ?
C12 C11 H11A 126.5 . . ?
N1 C11 H11A 126.5 . . ?
C11 C12 N2 107.6(2) . . ?
C11 C12 H12A 126.2 . . ?
N2 C12 H12A 126.2 . . ?
C14 C13 N2 127.2(2) . . ?
C14 C13 H13A 116.4 . . ?
N2 C13 H13A 116.4 . . ?
C13 C14 N3 123.9(2) . . ?
C13 C14 C15 118.4(2) . . ?
N3 C14 C15 117.8(3) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 117.7(3) . . ?
C18 C17 H17A 121.2 . . ?
C16 C17 H17A 121.2 . . ?
C17 C18 N3 125.2(3) . . ?
C17 C18 H18A 117.4 . . ?
N3 C18 H18A 117.4 . . ?
C20 C19 C24 121.7(2) . . ?
C20 C19 N4 118.0(2) . . ?
C24 C19 N4 120.2(2) . . ?
C21 C20 C19 118.0(2) . . ?
C21 C20 C25 120.6(3) . . ?
C19 C20 C25 121.4(2) . . ?
C22 C21 C20 122.2(3) . . ?
C22 C21 H21A 118.9 . . ?
C20 C21 H21A 118.9 . . ?
C23 C22 C21 118.0(2) . . ?
C23 C22 C26 121.0(2) . . ?
C21 C22 C26 121.0(3) . . ?
C22 C23 C24 122.5(2) . . ?
C22 C23 H23A 118.8 . . ?
C24 C23 H23A 118.8 . . ?
C23 C24 C19 117.5(2) . . ?
C23 C24 C27 120.0(2) . . ?
C19 C24 C27 122.5(2) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 N4 104.81(18) . . ?
N5 C28 Co1 123.67(15) . . ?
N4 C28 Co1 130.51(16) . . ?
C30 C29 N4 106.7(2) . . ?
C30 C29 H29A 126.7 . . ?
N4 C29 H29A 126.7 . . ?
C29 C30 N5 107.4(2) . . ?
C29 C30 H30A 126.3 . . ?
N5 C30 H30A 126.3 . . ?
C32 C31 N5 121.12(18) . . ?
C32 C31 Co2 107.12(14) . . ?
N5 C31 Co2 113.07(14) . . ?
C32 C31 H31A 104.6 . . ?
N5 C31 H31A 104.6 . . ?
Co2 C31 H31A 104.6 . . ?
N6 C32 C33 119.0(2) . . ?
N6 C32 C31 125.5(2) . . ?
C33 C32 C31 115.4(2) . . ?
C34 C33 C32 121.2(3) . . ?
C34 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
C33 C34 C35 119.1(2) . . ?
C33 C34 H34A 120.5 . . ?
C35 C34 H34A 120.5 . . ?
C36 C35 C34 118.2(2) . . ?
C36 C35 H35A 120.9 . . ?
C34 C35 H35A 120.9 . . ?
N6 C36 C35 123.9(3) . . ?
N6 C36 H36A 118.0 . . ?
C35 C36 H36A 118.0 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si3 C44 H44A 109.5 . . ?
Si3 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si3 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si3 C45A H45D 109.5 . . ?
Si3 C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
Si3 C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
Si4 C46 H46A 109.5 . . ?
Si4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si4 C47 H47A 109.5 . . ?
Si4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si4 C48 H48A 109.5 . . ?
Si4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 C1 C2 -87.6(3) . . . . ?
C11 N1 C1 C2 97.2(3) . . . . ?
C10 N1 C1 C6 92.3(3) . . . . ?
C11 N1 C1 C6 -82.9(3) . . . . ?
C6 C1 C2 C3 -3.1(4) . . . . ?
N1 C1 C2 C3 176.9(2) . . . . ?
C6 C1 C2 C7 176.1(2) . . . . ?
N1 C1 C2 C7 -3.9(4) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C7 C2 C3 C4 -178.3(3) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C2 C3 C4 C8 -177.8(4) . . . . ?
C2 C3 C4 C8A -179.1(4) . . . . ?
C3 C4 C5 C6 -1.7(5) . . . . ?
C8 C4 C5 C6 177.7(4) . . . . ?
C8A C4 C5 C6 178.9(4) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C4 C5 C6 C9 179.9(3) . . . . ?
C2 C1 C6 C5 2.8(4) . . . . ?
N1 C1 C6 C5 -177.1(2) . . . . ?
C2 C1 C6 C9 -177.5(3) . . . . ?
N1 C1 C6 C9 2.6(4) . . . . ?
C41 Si2 N7 Si1 -45.28(18) . . . . ?
C42 Si2 N7 Si1 -164.62(14) . . . . ?
C40 Si2 N7 Si1 76.30(18) . . . . ?
C41 Si2 N7 Co2 143.69(14) . . . . ?
C42 Si2 N7 Co2 24.34(17) . . . . ?
C40 Si2 N7 Co2 -94.73(16) . . . . ?
C37 Si1 N7 Si2 -155.33(14) . . . . ?
C39 Si1 N7 Si2 84.92(18) . . . . ?
C38 Si1 N7 Si2 -36.18(18) . . . . ?
C37 Si1 N7 Co2 15.81(16) . . . . ?
C39 Si1 N7 Co2 -103.94(17) . . . . ?
C38 Si1 N7 Co2 134.96(13) . . . . ?
C45A Si3 N8 Si4 17.3(3) . . . . ?
C44 Si3 N8 Si4 146.13(16) . . . . ?
C43 Si3 N8 Si4 -94.43(19) . . . . ?
C45 Si3 N8 Si4 33.0(3) . . . . ?
C45A Si3 N8 Co2 -170.7(3) . . . . ?
C44 Si3 N8 Co2 -41.87(17) . . . . ?
C43 Si3 N8 Co2 77.57(18) . . . . ?
C45 Si3 N8 Co2 -155.0(2) . . . . ?
C47 Si4 N8 Si3 171.51(14) . . . . ?
C48 Si4 N8 Si3 -69.55(18) . . . . ?
C46 Si4 N8 Si3 51.74(18) . . . . ?
C47 Si4 N8 Co2 -0.63(15) . . . . ?
C48 Si4 N8 Co2 118.32(14) . . . . ?
C46 Si4 N8 Co2 -120.40(13) . . . . ?
C11 N1 C10 N2 0.6(3) . . . . ?
C1 N1 C10 N2 -175.3(2) . . . . ?
C11 N1 C10 Co1 -171.65(19) . . . . ?
C1 N1 C10 Co1 12.5(3) . . . . ?
C12 N2 C10 N1 -1.1(2) . . . . ?
C13 N2 C10 N1 177.9(2) . . . . ?
C12 N2 C10 Co1 172.64(16) . . . . ?
C13 N2 C10 Co1 -8.4(3) . . . . ?
C10 N1 C11 C12 0.1(3) . . . . ?
C1 N1 C11 C12 175.9(2) . . . . ?
N1 C11 C12 N2 -0.8(3) . . . . ?
C10 N2 C12 C11 1.2(3) . . . . ?
C13 N2 C12 C11 -177.8(2) . . . . ?
C10 N2 C13 C14 -9.3(4) . . . . ?
C12 N2 C13 C14 169.5(2) . . . . ?
N2 C13 C14 N3 3.7(4) . . . . ?
N2 C13 C14 C15 -175.5(2) . . . . ?
C18 N3 C14 C13 -174.4(2) . . . . ?
Co1 N3 C14 C13 18.3(3) . . . . ?
C18 N3 C14 C15 4.8(3) . . . . ?
Co1 N3 C14 C15 -162.44(16) . . . . ?
C13 C14 C15 C16 175.5(2) . . . . ?
N3 C14 C15 C16 -3.8(4) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 C18 2.6(4) . . . . ?
C16 C17 C18 N3 -1.4(4) . . . . ?
C14 N3 C18 C17 -2.4(4) . . . . ?
Co1 N3 C18 C17 165.0(2) . . . . ?
C28 N4 C19 C20 83.3(3) . . . . ?
C29 N4 C19 C20 -86.4(3) . . . . ?
C28 N4 C19 C24 -92.8(3) . . . . ?
C29 N4 C19 C24 97.6(3) . . . . ?
C24 C19 C20 C21 1.1(3) . . . . ?
N4 C19 C20 C21 -174.9(2) . . . . ?
C24 C19 C20 C25 180.0(2) . . . . ?
N4 C19 C20 C25 4.0(3) . . . . ?
C19 C20 C21 C22 1.5(4) . . . . ?
C25 C20 C21 C22 -177.4(2) . . . . ?
C20 C21 C22 C23 -2.5(4) . . . . ?
C20 C21 C22 C26 177.1(2) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C26 C22 C23 C24 -178.7(2) . . . . ?
C22 C23 C24 C19 1.5(3) . . . . ?
C22 C23 C24 C27 -178.4(2) . . . . ?
C20 C19 C24 C23 -2.6(3) . . . . ?
N4 C19 C24 C23 173.32(18) . . . . ?
C20 C19 C24 C27 177.4(2) . . . . ?
N4 C19 C24 C27 -6.7(3) . . . . ?
C30 N5 C28 N4 -0.3(2) . . . . ?
C31 N5 C28 N4 178.6(2) . . . . ?
C30 N5 C28 Co1 169.32(16) . . . . ?
C31 N5 C28 Co1 -11.8(3) . . . . ?
C29 N4 C28 N5 0.2(3) . . . . ?
C19 N4 C28 N5 -170.98(19) . . . . ?
C29 N4 C28 Co1 -168.39(18) . . . . ?
C19 N4 C28 Co1 20.4(3) . . . . ?
C28 N4 C29 C30 -0.1(3) . . . . ?
C19 N4 C29 C30 170.6(2) . . . . ?
N4 C29 C30 N5 -0.1(3) . . . . ?
C28 N5 C30 C29 0.3(3) . . . . ?
C31 N5 C30 C29 -178.7(2) . . . . ?
C28 N5 C31 C32 8.3(3) . . . . ?
C30 N5 C31 C32 -173.0(2) . . . . ?
C28 N5 C31 Co2 -120.8(2) . . . . ?
C30 N5 C31 Co2 57.9(2) . . . . ?
C36 N6 C32 C33 3.5(3) . . . . ?
Co1 N6 C32 C33 -157.55(17) . . . . ?
C36 N6 C32 C31 -172.5(2) . . . . ?
Co1 N6 C32 C31 26.4(3) . . . . ?
N5 C31 C32 N6 -16.5(3) . . . . ?
Co2 C31 C32 N6 115.2(2) . . . . ?
N5 C31 C32 C33 167.3(2) . . . . ?
Co2 C31 C32 C33 -61.0(2) . . . . ?
N6 C32 C33 C34 -3.4(4) . . . . ?
C31 C32 C33 C34 173.1(2) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C33 C34 C35 C36 1.3(4) . . . . ?
C32 N6 C36 C35 -1.4(4) . . . . ?
Co1 N6 C36 C35 160.8(2) . . . . ?
C34 C35 C36 N6 -1.1(4) . . . . ?

_refine_diff_density_max         0.462
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_wl66a
_database_code_depnum_ccdc_archive 'CCDC 1830454'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H46 Co N4 Si2'
_chemical_formula_weight         613.85

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.3185(11)
_cell_length_b                   19.7038(12)
_cell_length_c                   19.7936(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6754.4(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    93353
_cell_measurement_theta_min      1.873
_cell_measurement_theta_max      27.534

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             2616
_exptl_transmission_factor_min   0.6071
_exptl_transmission_factor_max   0.6758
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93353
_diffrn_reflns_av_unetI/netI     0.1035
_diffrn_reflns_av_R_equivalents  0.1683
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.873
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7784
_reflns_number_gt                4332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+4.0020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7784
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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_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 0.71834(2) 0.09899(2) 0.51905(2) 0.01926(12) Uani 1 1 d . . . . .
Si1 Si 0.81188(6) 0.22851(5) 0.51300(5) 0.0305(2) Uani 1 1 d . . . . .
N1 N 0.75360(15) 0.01360(13) 0.38908(12) 0.0234(6) Uani 1 1 d . . . . .
C1 C 0.81985(19) 0.04963(16) 0.36354(15) 0.0240(8) Uani 1 1 d . . . . .
Si2 Si 0.63519(6) 0.23472(5) 0.49507(5) 0.0351(3) Uani 1 1 d . . . . .
C2 C 0.80781(19) 0.09950(17) 0.31438(16) 0.0271(8) Uani 1 1 d . . . . .
N2 N 0.65584(15) -0.01708(12) 0.44832(12) 0.0212(6) Uani 1 1 d . . . . .
C3 C 0.8727(2) 0.13013(16) 0.28658(17) 0.0323(9) Uani 1 1 d . . . . .
H3A H 0.865929 0.162958 0.251940 0.039 Uiso 1 1 calc R U . . .
N3 N 0.66327(14) 0.04315(12) 0.58550(12) 0.0192(6) Uani 1 1 d . . . . .
C4 C 0.9467(2) 0.11460(17) 0.30746(17) 0.0307(8) Uani 1 1 d . . . . .
N4 N 0.72076(16) 0.19525(12) 0.51208(13) 0.0258(6) Uani 1 1 d . . . . .
C5 C 0.9558(2) 0.06623(17) 0.35759(17) 0.0309(8) Uani 1 1 d . . . . .
H5A H 1.006320 0.056120 0.373332 0.037 Uiso 1 1 calc R U . . .
C6 C 0.8933(2) 0.03197(16) 0.38562(15) 0.0265(8) Uani 1 1 d . . . . .
C7 C 0.7273(2) 0.1184(2) 0.29263(19) 0.0462(10) Uani 1 1 d . . . . .
H7A H 0.730042 0.149396 0.253949 0.069 Uiso 1 1 calc R U . . .
H7B H 0.700559 0.140868 0.330103 0.069 Uiso 1 1 calc R U . . .
H7C H 0.699021 0.077390 0.279684 0.069 Uiso 1 1 calc R U . . .
C8 C 1.0157(2) 0.14932(19) 0.2758(2) 0.0486(11) Uani 1 1 d . . . . .
H8A H 1.057520 0.116362 0.269966 0.073 Uiso 1 1 calc R U . . .
H8B H 1.033149 0.186232 0.305245 0.073 Uiso 1 1 calc R U . . .
H8C H 1.001018 0.167851 0.231680 0.073 Uiso 1 1 calc R U . . .
C9 C 0.9057(2) -0.02292(19) 0.43764(19) 0.0407(10) Uani 1 1 d . . . . .
H9A H 0.960020 -0.036897 0.437261 0.061 Uiso 1 1 calc R U . . .
H9B H 0.872939 -0.062016 0.426941 0.061 Uiso 1 1 calc R U . . .
H9C H 0.892267 -0.005504 0.482495 0.061 Uiso 1 1 calc R U . . .
C10 C 0.71570(19) 0.02874(15) 0.44740(15) 0.0217(7) Uani 1 1 d . . . . .
C11 C 0.7182(2) -0.03839(17) 0.35438(16) 0.0307(8) Uani 1 1 d . . . . .
H11A H 0.734119 -0.057044 0.312387 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6571(2) -0.05765(17) 0.39093(16) 0.0309(8) Uani 1 1 d . . . . .
H12A H 0.621308 -0.092446 0.379779 0.037 Uiso 1 1 calc R U . . .
C13 C 0.60020(19) -0.02513(16) 0.49954(15) 0.0234(7) Uani 1 1 d . . . . .
H13A H 0.555654 -0.051010 0.488553 0.028 Uiso 1 1 calc R U . . .
C14 C 0.60404(18) 0.00064(16) 0.56345(15) 0.0221(7) Uani 1 1 d . . . . .
C15 C 0.54395(19) -0.01708(16) 0.61047(16) 0.0272(8) Uani 1 1 d . . . . .
H15A H 0.499955 -0.041234 0.594862 0.033 Uiso 1 1 calc R U . . .
C16 C 0.54898(19) -0.00008(17) 0.67592(16) 0.0274(8) Uani 1 1 d . . . . .
H16A H 0.508270 -0.010874 0.706248 0.033 Uiso 1 1 calc R U . . .
C17 C 0.61562(19) 0.03409(16) 0.69922(15) 0.0265(8) Uani 1 1 d . . . . .
H17A H 0.622292 0.042944 0.746041 0.032 Uiso 1 1 calc R U . . .
C18 C 0.66987(18) 0.05410(15) 0.65411(15) 0.0204(7) Uani 1 1 d . . . . .
C19 C 0.74378(19) 0.08504(16) 0.67726(14) 0.0213(7) Uani 1 1 d . . . . .
C20 C 0.74579(19) 0.14959(16) 0.70727(15) 0.0242(7) Uani 1 1 d . . . . .
C21 C 0.8154(2) 0.17287(17) 0.73312(16) 0.0291(8) Uani 1 1 d . . . . .
H21A H 0.816902 0.216223 0.754079 0.035 Uiso 1 1 calc R U . . .
C22 C 0.8825(2) 0.13548(17) 0.72951(16) 0.0298(8) Uani 1 1 d . . . . .
C23 C 0.8799(2) 0.07232(18) 0.69822(15) 0.0284(8) Uani 1 1 d . . . . .
H23A H 0.925897 0.046336 0.694749 0.034 Uiso 1 1 calc R U . . .
C24 C 0.81173(18) 0.04626(16) 0.67194(15) 0.0220(7) Uani 1 1 d . . . . .
C25 C 0.6748(2) 0.19289(17) 0.71157(17) 0.0355(9) Uani 1 1 d . . . . .
H25A H 0.641080 0.183125 0.673043 0.053 Uiso 1 1 calc R U . . .
H25B H 0.689684 0.240875 0.710774 0.053 Uiso 1 1 calc R U . . .
H25C H 0.647351 0.182979 0.753708 0.053 Uiso 1 1 calc R U . . .
C26 C 0.9574(2) 0.1631(2) 0.75717(19) 0.0448(10) Uani 1 1 d . . . . .
H26A H 0.988179 0.125852 0.775883 0.067 Uiso 1 1 calc R U . . .
H26B H 0.946372 0.196257 0.792822 0.067 Uiso 1 1 calc R U . . .
H26C H 0.986374 0.185254 0.720767 0.067 Uiso 1 1 calc R U . . .
C27 C 0.8116(2) -0.02269(17) 0.63906(17) 0.0337(9) Uani 1 1 d . . . . .
H27A H 0.763124 -0.046060 0.649535 0.051 Uiso 1 1 calc R U . . .
H27B H 0.855134 -0.049397 0.656239 0.051 Uiso 1 1 calc R U . . .
H27C H 0.816535 -0.017477 0.590008 0.051 Uiso 1 1 calc R U . . .
C28 C 0.8807(2) 0.15816(19) 0.53363(19) 0.0442(10) Uani 1 1 d . . . . .
H28A H 0.933363 0.176189 0.535752 0.066 Uiso 1 1 calc R U . . .
H28B H 0.877763 0.123171 0.498538 0.066 Uiso 1 1 calc R U . . .
H28C H 0.866912 0.138312 0.577402 0.066 Uiso 1 1 calc R U . . .
C29 C 0.8412(3) 0.2617(2) 0.42850(19) 0.0539(12) Uani 1 1 d . . . . .
H29A H 0.895198 0.276554 0.430195 0.081 Uiso 1 1 calc R U . . .
H29B H 0.808257 0.300295 0.416348 0.081 Uiso 1 1 calc R U . . .
H29C H 0.835576 0.225848 0.394589 0.081 Uiso 1 1 calc R U . . .
C30 C 0.8249(2) 0.2975(2) 0.5769(2) 0.0537(12) Uani 1 1 d . . . . .
H30A H 0.879548 0.310186 0.579179 0.080 Uiso 1 1 calc R U . . .
H30B H 0.807744 0.281382 0.621223 0.080 Uiso 1 1 calc R U . . .
H30C H 0.794206 0.337134 0.563635 0.080 Uiso 1 1 calc R U . . .
C31 C 0.6264(3) 0.2671(3) 0.4071(2) 0.0855(19) Uani 1 1 d . . . . .
H31A H 0.577730 0.291967 0.402273 0.128 Uiso 1 1 calc R U . . .
H31B H 0.627194 0.228867 0.375473 0.128 Uiso 1 1 calc R U . . .
H31C H 0.669741 0.297553 0.397292 0.128 Uiso 1 1 calc R U . . .
C32 C 0.6157(3) 0.3091(2) 0.5500(2) 0.0598(13) Uani 1 1 d . . . . .
H32A H 0.562579 0.324723 0.542816 0.090 Uiso 1 1 calc R U . . .
H32B H 0.651701 0.345794 0.538760 0.090 Uiso 1 1 calc R U . . .
H32C H 0.622471 0.296168 0.597431 0.090 Uiso 1 1 calc R U . . .
C33 C 0.5513(5) 0.1751(4) 0.5242(4) 0.0474(16) Uiso 0.5 1 d . . P A 1
H33A H 0.501694 0.194618 0.510480 0.071 Uiso 0.5 1 calc R U P A 1
H33B H 0.552594 0.170400 0.573506 0.071 Uiso 0.5 1 calc R U P A 1
H33C H 0.557586 0.130343 0.503308 0.071 Uiso 0.5 1 calc R U P A 1
C33A C 0.5596(5) 0.1709(4) 0.4919(4) 0.0474(16) Uiso 0.5 1 d . . P A 2
H33D H 0.511608 0.191617 0.475736 0.071 Uiso 0.5 1 calc R U P A 2
H33E H 0.551441 0.152097 0.537174 0.071 Uiso 0.5 1 calc R U P A 2
H33F H 0.574996 0.134402 0.461004 0.071 Uiso 0.5 1 calc R U P A 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
Co1 N4 1.902(2) . ?
Co1 N3 1.962(2) . ?
Co1 C10 1.982(3) . ?
Si1 N4 1.709(3) . ?
Si1 C29 1.867(4) . ?
Si1 C30 1.870(4) . ?
Si1 C28 1.873(4) . ?
N1 C10 1.361(4) . ?
N1 C11 1.378(4) . ?
N1 C1 1.441(4) . ?
C1 C6 1.389(5) . ?
C1 C2 1.398(4) . ?
Si2 N4 1.707(3) . ?
Si2 C33A 1.817(9) . ?
Si2 C32 1.856(4) . ?
Si2 C31 1.860(4) . ?
Si2 C33 1.956(8) . ?
C2 C3 1.389(5) . ?
C2 C7 1.506(5) . ?
N2 C10 1.375(4) . ?
N2 C12 1.389(4) . ?
N2 C13 1.408(4) . ?
C3 C4 1.381(5) . ?
C3 H3A 0.9500 . ?
N3 C18 1.380(4) . ?
N3 C14 1.394(4) . ?
C4 C5 1.385(5) . ?
C4 C8 1.513(5) . ?
C5 C6 1.391(5) . ?
C5 H5A 0.9500 . ?
C6 C9 1.509(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.336(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.365(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.439(4) . ?
C15 C16 1.341(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.414(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.355(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.490(4) . ?
C19 C20 1.404(4) . ?
C19 C24 1.407(4) . ?
C20 C21 1.388(4) . ?
C20 C25 1.498(5) . ?
C21 C22 1.377(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.391(5) . ?
C22 C26 1.510(5) . ?
C23 C24 1.388(4) . ?
C23 H23A 0.9500 . ?
C24 C27 1.506(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?

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
N4 Co1 N3 128.20(11) . . ?
N4 Co1 C10 130.16(12) . . ?
N3 Co1 C10 94.40(11) . . ?
N4 Si1 C29 112.11(17) . . ?
N4 Si1 C30 113.41(16) . . ?
C29 Si1 C30 108.53(19) . . ?
N4 Si1 C28 107.82(15) . . ?
C29 Si1 C28 106.38(19) . . ?
C30 Si1 C28 108.31(19) . . ?
C10 N1 C11 111.8(3) . . ?
C10 N1 C1 125.0(2) . . ?
C11 N1 C1 123.1(3) . . ?
C6 C1 C2 122.1(3) . . ?
C6 C1 N1 119.7(3) . . ?
C2 C1 N1 118.1(3) . . ?
N4 Si2 C33A 108.5(3) . . ?
N4 Si2 C32 113.72(17) . . ?
C33A Si2 C32 115.9(3) . . ?
N4 Si2 C31 114.31(19) . . ?
C33A Si2 C31 98.4(3) . . ?
C32 Si2 C31 105.2(2) . . ?
N4 Si2 C33 108.2(3) . . ?
C32 Si2 C33 99.6(3) . . ?
C31 Si2 C33 114.9(3) . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 C7 121.9(3) . . ?
C1 C2 C7 120.7(3) . . ?
C10 N2 C12 110.8(3) . . ?
C10 N2 C13 126.9(3) . . ?
C12 N2 C13 122.3(3) . . ?
C4 C3 C2 122.4(3) . . ?
C4 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C18 N3 C14 117.6(2) . . ?
C18 N3 Co1 122.1(2) . . ?
C14 N3 Co1 118.99(19) . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C8 120.6(3) . . ?
C5 C4 C8 121.2(3) . . ?
Si2 N4 Si1 128.98(15) . . ?
Si2 N4 Co1 116.71(15) . . ?
Si1 N4 Co1 113.70(15) . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C1 C6 C5 117.7(3) . . ?
C1 C6 C9 121.7(3) . . ?
C5 C6 C9 120.6(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 N2 103.4(2) . . ?
N1 C10 Co1 138.5(2) . . ?
N2 C10 Co1 117.8(2) . . ?
C12 C11 N1 107.1(3) . . ?
C12 C11 H11A 126.4 . . ?
N1 C11 H11A 126.4 . . ?
C11 C12 N2 106.9(3) . . ?
C11 C12 H12A 126.5 . . ?
N2 C12 H12A 126.5 . . ?
C14 C13 N2 126.3(3) . . ?
C14 C13 H13A 116.8 . . ?
N2 C13 H13A 116.8 . . ?
C13 C14 N3 123.3(3) . . ?
C13 C14 C15 118.3(3) . . ?
N3 C14 C15 118.4(3) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16A 120.4 . . ?
C17 C16 H16A 120.4 . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 N3 123.1(3) . . ?
C17 C18 C19 120.8(3) . . ?
N3 C18 C19 116.0(3) . . ?
C20 C19 C24 120.2(3) . . ?
C20 C19 C18 121.5(3) . . ?
C24 C19 C18 118.2(3) . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 C25 120.2(3) . . ?
C19 C20 C25 121.3(3) . . ?
C22 C21 C20 122.5(3) . . ?
C22 C21 H21A 118.8 . . ?
C20 C21 H21A 118.8 . . ?
C21 C22 C23 118.3(3) . . ?
C21 C22 C26 120.8(3) . . ?
C23 C22 C26 120.8(3) . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
C23 C24 C19 118.8(3) . . ?
C23 C24 C27 119.8(3) . . ?
C19 C24 C27 121.4(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C33A H33D 109.5 . . ?
Si2 C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
Si2 C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 C1 C6 85.6(4) . . . . ?
C11 N1 C1 C6 -98.5(4) . . . . ?
C10 N1 C1 C2 -97.5(4) . . . . ?
C11 N1 C1 C2 78.4(4) . . . . ?
C6 C1 C2 C3 1.6(5) . . . . ?
N1 C1 C2 C3 -175.2(3) . . . . ?
C6 C1 C2 C7 -178.7(3) . . . . ?
N1 C1 C2 C7 4.4(4) . . . . ?
C1 C2 C3 C4 -2.3(5) . . . . ?
C7 C2 C3 C4 178.1(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C2 C3 C4 C8 -179.9(3) . . . . ?
C33A Si2 N4 Si1 173.1(3) . . . . ?
C32 Si2 N4 Si1 -56.4(3) . . . . ?
C31 Si2 N4 Si1 64.5(3) . . . . ?
C33 Si2 N4 Si1 -166.0(3) . . . . ?
C33A Si2 N4 Co1 2.8(3) . . . . ?
C32 Si2 N4 Co1 133.24(19) . . . . ?
C31 Si2 N4 Co1 -105.9(2) . . . . ?
C33 Si2 N4 Co1 23.6(3) . . . . ?
C29 Si1 N4 Si2 -62.1(3) . . . . ?
C30 Si1 N4 Si2 61.2(3) . . . . ?
C28 Si1 N4 Si2 -178.8(2) . . . . ?
C29 Si1 N4 Co1 108.53(19) . . . . ?
C30 Si1 N4 Co1 -128.14(19) . . . . ?
C28 Si1 N4 Co1 -8.2(2) . . . . ?
C3 C4 C5 C6 1.9(5) . . . . ?
C8 C4 C5 C6 -177.6(3) . . . . ?
C2 C1 C6 C5 0.6(5) . . . . ?
N1 C1 C6 C5 177.4(3) . . . . ?
C2 C1 C6 C9 -178.7(3) . . . . ?
N1 C1 C6 C9 -1.9(5) . . . . ?
C4 C5 C6 C1 -2.5(5) . . . . ?
C4 C5 C6 C9 176.9(3) . . . . ?
C11 N1 C10 N2 1.2(3) . . . . ?
C1 N1 C10 N2 177.5(3) . . . . ?
C11 N1 C10 Co1 -171.3(3) . . . . ?
C1 N1 C10 Co1 5.0(5) . . . . ?
C12 N2 C10 N1 -1.3(3) . . . . ?
C13 N2 C10 N1 177.4(3) . . . . ?
C12 N2 C10 Co1 173.0(2) . . . . ?
C13 N2 C10 Co1 -8.2(4) . . . . ?
C10 N1 C11 C12 -0.6(4) . . . . ?
C1 N1 C11 C12 -177.0(3) . . . . ?
N1 C11 C12 N2 -0.2(4) . . . . ?
C10 N2 C12 C11 1.0(4) . . . . ?
C13 N2 C12 C11 -177.8(3) . . . . ?
C10 N2 C13 C14 -14.6(5) . . . . ?
C12 N2 C13 C14 164.0(3) . . . . ?
N2 C13 C14 N3 4.3(5) . . . . ?
N2 C13 C14 C15 -175.6(3) . . . . ?
C18 N3 C14 C13 -166.5(3) . . . . ?
Co1 N3 C14 C13 26.3(4) . . . . ?
C18 N3 C14 C15 13.4(4) . . . . ?
Co1 N3 C14 C15 -153.8(2) . . . . ?
C13 C14 C15 C16 172.1(3) . . . . ?
N3 C14 C15 C16 -7.8(5) . . . . ?
C14 C15 C16 C17 -1.9(5) . . . . ?
C15 C16 C17 C18 5.6(5) . . . . ?
C16 C17 C18 N3 0.5(5) . . . . ?
C16 C17 C18 C19 -174.9(3) . . . . ?
C14 N3 C18 C17 -10.1(4) . . . . ?
Co1 N3 C18 C17 156.7(2) . . . . ?
C14 N3 C18 C19 165.4(3) . . . . ?
Co1 N3 C18 C19 -27.8(4) . . . . ?
C17 C18 C19 C20 -68.8(4) . . . . ?
N3 C18 C19 C20 115.6(3) . . . . ?
C17 C18 C19 C24 107.6(3) . . . . ?
N3 C18 C19 C24 -68.0(4) . . . . ?
C24 C19 C20 C21 -2.0(4) . . . . ?
C18 C19 C20 C21 174.4(3) . . . . ?
C24 C19 C20 C25 178.0(3) . . . . ?
C18 C19 C20 C25 -5.7(4) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
C25 C20 C21 C22 -179.0(3) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C20 C21 C22 C26 178.9(3) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
C26 C22 C23 C24 -179.4(3) . . . . ?
C22 C23 C24 C19 0.0(4) . . . . ?
C22 C23 C24 C27 -179.4(3) . . . . ?
C20 C19 C24 C23 1.5(4) . . . . ?
C18 C19 C24 C23 -174.9(3) . . . . ?
C20 C19 C24 C27 -179.1(3) . . . . ?
C18 C19 C24 C27 4.5(4) . . . . ?

_refine_diff_density_max         0.481
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_wl71a
_database_code_depnum_ccdc_archive 'CCDC 1830452'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H29 N3'
_chemical_formula_weight         395.53

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.539(2)
_cell_length_b                   10.7159(14)
_cell_length_c                   11.6654(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.770(4)
_cell_angle_gamma                90
_cell_volume                     2301.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    32990
_cell_measurement_theta_min      2.199
_cell_measurement_theta_max      27.533

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   0.6102
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32990
_diffrn_reflns_av_unetI/netI     0.1067
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.199
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5267
_reflns_number_gt                2610
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+0.2528P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5267
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1576
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.007

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
N1 N 0.16737(10) 0.72718(19) 0.45832(16) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.09403(12) 0.6808(3) 0.4282(2) 0.0336(6) Uani 1 1 d . . . . .
N2 N 0.26789(9) 0.77685(18) 0.55221(15) 0.0258(5) Uani 1 1 d . . . . .
C2 C 0.08323(14) 0.5739(3) 0.3613(2) 0.0432(7) Uani 1 1 d . . . . .
N3 N 0.43855(9) 0.68672(17) 0.72280(15) 0.0218(4) Uani 1 1 d . . . . .
C3 C 0.01127(16) 0.5353(3) 0.3285(2) 0.0550(9) Uani 1 1 d . . . . .
H3A H 0.002769 0.462314 0.282584 0.066 Uiso 1 1 calc R U . . .
C4 C -0.04733(14) 0.6000(3) 0.3609(3) 0.0529(9) Uani 1 1 d . . . . .
C5 C -0.03344(14) 0.7032(3) 0.4305(3) 0.0593(9) Uani 1 1 d . . . . .
H5A H -0.073420 0.746856 0.455221 0.071 Uiso 1 1 calc R U . . .
C6 C 0.03621(13) 0.7463(3) 0.4661(2) 0.0486(8) Uani 1 1 d . . . . .
C7 C 0.14574(16) 0.5000(3) 0.3251(3) 0.0692(10) Uani 1 1 d . . . . .
H7A H 0.183528 0.491392 0.390817 0.104 Uiso 1 1 calc R U . . .
H7B H 0.165750 0.543395 0.261983 0.104 Uiso 1 1 calc R U . . .
H7C H 0.128638 0.417087 0.298939 0.104 Uiso 1 1 calc R U . . .
C8 C -0.12435(15) 0.5572(4) 0.3208(3) 0.0823(13) Uani 1 1 d . . . . .
H8A H -0.158994 0.616690 0.347116 0.123 Uiso 1 1 calc R U . . .
H8B H -0.132341 0.474544 0.352999 0.123 Uiso 1 1 calc R U . . .
H8C H -0.131368 0.552665 0.236272 0.123 Uiso 1 1 calc R U . . .
C9 C 0.04933(17) 0.8578(4) 0.5456(3) 0.0908(14) Uani 1 1 d . . . . .
H9A H 0.002712 0.896063 0.557121 0.136 Uiso 1 1 calc R U . . .
H9B H 0.079562 0.918977 0.510948 0.136 Uiso 1 1 calc R U . . .
H9C H 0.074214 0.830559 0.620182 0.136 Uiso 1 1 calc R U . . .
C10 C 0.20211(12) 0.7281(2) 0.56955(19) 0.0288(6) Uani 1 1 d . . . . .
C11 C 0.20983(12) 0.7736(2) 0.3782(2) 0.0316(6) Uani 1 1 d . . . . .
H11A H 0.196386 0.782160 0.297408 0.038 Uiso 1 1 calc R U . . .
C12 C 0.27386(13) 0.8043(2) 0.43756(19) 0.0318(6) Uani 1 1 d . . . . .
H12A H 0.315015 0.838000 0.407122 0.038 Uiso 1 1 calc R U . . .
C13 C 0.32793(11) 0.7887(2) 0.64536(19) 0.0263(6) Uani 1 1 d . . . . .
H13A H 0.308093 0.815430 0.716591 0.032 Uiso 1 1 calc R U . . .
H13B H 0.361352 0.854770 0.624546 0.032 Uiso 1 1 calc R U . . .
C14 C 0.37092(11) 0.6687(2) 0.67027(18) 0.0214(5) Uani 1 1 d . . . . .
C15 C 0.34185(12) 0.5510(2) 0.6445(2) 0.0286(6) Uani 1 1 d . . . . .
H15A H 0.293180 0.541634 0.609698 0.034 Uiso 1 1 calc R U . . .
C16 C 0.38568(13) 0.4475(2) 0.6708(2) 0.0312(6) Uani 1 1 d . . . . .
H16A H 0.367288 0.365840 0.654469 0.037 Uiso 1 1 calc R U . . .
C17 C 0.45638(12) 0.4643(2) 0.72091(18) 0.0258(5) Uani 1 1 d . . . . .
H17A H 0.487789 0.394833 0.736668 0.031 Uiso 1 1 calc R U . . .
C18 C 0.48082(11) 0.5852(2) 0.74799(18) 0.0216(5) Uani 1 1 d . . . . .
C19 C 0.55487(11) 0.6071(2) 0.81087(19) 0.0213(5) Uani 1 1 d . . . . .
C20 C 0.56083(11) 0.6443(2) 0.92763(19) 0.0237(5) Uani 1 1 d . . . . .
C21 C 0.62968(12) 0.6542(2) 0.9894(2) 0.0306(6) Uani 1 1 d . . . . .
H21A H 0.633625 0.675381 1.068958 0.037 Uiso 1 1 calc R U . . .
C22 C 0.69251(12) 0.6343(2) 0.9385(2) 0.0337(6) Uani 1 1 d . . . . .
C23 C 0.68553(12) 0.6034(2) 0.8219(2) 0.0324(6) Uani 1 1 d . . . . .
H23A H 0.728180 0.593487 0.784993 0.039 Uiso 1 1 calc R U . . .
C24 C 0.61763(12) 0.5865(2) 0.7572(2) 0.0259(5) Uani 1 1 d . . . . .
C25 C 0.49404(12) 0.6714(2) 0.9856(2) 0.0320(6) Uani 1 1 d . . . . .
H25A H 0.507945 0.683104 1.068555 0.048 Uiso 1 1 calc R U . . .
H25B H 0.460086 0.601307 0.973160 0.048 Uiso 1 1 calc R U . . .
H25C H 0.470676 0.747503 0.952664 0.048 Uiso 1 1 calc R U . . .
C26 C 0.76655(13) 0.6467(3) 1.0079(3) 0.0581(9) Uani 1 1 d . . . . .
H26A H 0.763277 0.622933 1.088185 0.087 Uiso 1 1 calc R U . . .
H26B H 0.783113 0.733419 1.005071 0.087 Uiso 1 1 calc R U . . .
H26C H 0.801167 0.591903 0.975149 0.087 Uiso 1 1 calc R U . . .
C27 C 0.61368(13) 0.5426(2) 0.6337(2) 0.0369(6) Uani 1 1 d . . . . .
H27A H 0.659323 0.562455 0.603077 0.055 Uiso 1 1 calc R U . . .
H27B H 0.573352 0.584573 0.587185 0.055 Uiso 1 1 calc R U . . .
H27C H 0.605794 0.452140 0.630669 0.055 Uiso 1 1 calc R U . . .


_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 C10 1.379(3) . ?
N1 C11 1.384(3) . ?
N1 C1 1.451(3) . ?
C1 C2 1.388(4) . ?
C1 C6 1.396(4) . ?
N2 C10 1.363(3) . ?
N2 C12 1.386(3) . ?
N2 C13 1.466(2) . ?
C2 C3 1.406(4) . ?
C2 C7 1.505(4) . ?
N3 C14 1.343(2) . ?
N3 C18 1.353(3) . ?
C3 C4 1.379(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(4) . ?
C4 C8 1.520(4) . ?
C5 C6 1.388(4) . ?
C5 H5A 0.9500 . ?
C6 C9 1.515(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.343(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.522(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.391(3) . ?
C15 C16 1.387(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.396(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.497(3) . ?
C19 C24 1.402(3) . ?
C19 C20 1.411(3) . ?
C20 C21 1.394(3) . ?
C20 C25 1.507(3) . ?
C21 C22 1.385(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.391(3) . ?
C22 C26 1.515(3) . ?
C23 C24 1.401(3) . ?
C23 H23A 0.9500 . ?
C24 C27 1.509(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
C10 N1 C11 113.16(18) . . ?
C10 N1 C1 123.39(19) . . ?
C11 N1 C1 123.44(18) . . ?
C2 C1 C6 121.9(2) . . ?
C2 C1 N1 119.2(2) . . ?
C6 C1 N1 119.0(2) . . ?
C10 N2 C12 113.50(18) . . ?
C10 N2 C13 122.49(19) . . ?
C12 N2 C13 123.82(19) . . ?
C1 C2 C3 117.8(3) . . ?
C1 C2 C7 121.9(2) . . ?
C3 C2 C7 120.4(3) . . ?
C14 N3 C18 117.97(19) . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C8 121.8(3) . . ?
C3 C4 C8 120.4(3) . . ?
C4 C5 C6 123.1(3) . . ?
C4 C5 H5A 118.4 . . ?
C6 C5 H5A 118.4 . . ?
C5 C6 C1 117.4(3) . . ?
C5 C6 C9 121.5(3) . . ?
C1 C6 C9 121.1(2) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 N1 100.95(19) . . ?
C12 C11 N1 106.14(19) . . ?
C12 C11 H11A 126.9 . . ?
N1 C11 H11A 126.9 . . ?
C11 C12 N2 106.2(2) . . ?
C11 C12 H12A 126.9 . . ?
N2 C12 H12A 126.9 . . ?
N2 C13 C14 113.77(18) . . ?
N2 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N2 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N3 C14 C15 123.1(2) . . ?
N3 C14 C13 113.91(19) . . ?
C15 C14 C13 122.95(19) . . ?
C16 C15 C14 118.4(2) . . ?
C16 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C16 C17 C18 118.9(2) . . ?
C16 C17 H17A 120.6 . . ?
C18 C17 H17A 120.6 . . ?
N3 C18 C17 122.19(19) . . ?
N3 C18 C19 117.02(19) . . ?
C17 C18 C19 120.75(19) . . ?
C24 C19 C20 120.05(19) . . ?
C24 C19 C18 121.2(2) . . ?
C20 C19 C18 118.71(19) . . ?
C21 C20 C19 118.9(2) . . ?
C21 C20 C25 120.3(2) . . ?
C19 C20 C25 120.82(19) . . ?
C22 C21 C20 122.2(2) . . ?
C22 C21 H21A 118.9 . . ?
C20 C21 H21A 118.9 . . ?
C21 C22 C23 118.0(2) . . ?
C21 C22 C26 120.9(2) . . ?
C23 C22 C26 121.1(2) . . ?
C22 C23 C24 122.1(2) . . ?
C22 C23 H23A 118.9 . . ?
C24 C23 H23A 118.9 . . ?
C23 C24 C19 118.6(2) . . ?
C23 C24 C27 119.6(2) . . ?
C19 C24 C27 121.7(2) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 C1 C2 -113.3(3) . . . . ?
C11 N1 C1 C2 66.0(3) . . . . ?
C10 N1 C1 C6 67.7(3) . . . . ?
C11 N1 C1 C6 -113.0(3) . . . . ?
C6 C1 C2 C3 2.3(4) . . . . ?
N1 C1 C2 C3 -176.7(2) . . . . ?
C6 C1 C2 C7 -177.1(3) . . . . ?
N1 C1 C2 C7 3.9(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C7 C2 C3 C4 179.4(3) . . . . ?
C2 C3 C4 C5 -2.0(4) . . . . ?
C2 C3 C4 C8 178.2(3) . . . . ?
C3 C4 C5 C6 1.9(5) . . . . ?
C8 C4 C5 C6 -178.3(3) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C4 C5 C6 C9 -178.1(3) . . . . ?
C2 C1 C6 C5 -2.4(4) . . . . ?
N1 C1 C6 C5 176.6(2) . . . . ?
C2 C1 C6 C9 175.9(3) . . . . ?
N1 C1 C6 C9 -5.1(4) . . . . ?
C12 N2 C10 N1 -0.1(3) . . . . ?
C13 N2 C10 N1 -175.31(19) . . . . ?
C11 N1 C10 N2 -0.4(3) . . . . ?
C1 N1 C10 N2 179.0(2) . . . . ?
C10 N1 C11 C12 0.7(3) . . . . ?
C1 N1 C11 C12 -178.6(2) . . . . ?
N1 C11 C12 N2 -0.7(3) . . . . ?
C10 N2 C12 C11 0.6(3) . . . . ?
C13 N2 C12 C11 175.7(2) . . . . ?
C10 N2 C13 C14 81.7(3) . . . . ?
C12 N2 C13 C14 -93.0(3) . . . . ?
C18 N3 C14 C15 2.3(3) . . . . ?
C18 N3 C14 C13 -179.81(19) . . . . ?
N2 C13 C14 N3 157.57(18) . . . . ?
N2 C13 C14 C15 -24.5(3) . . . . ?
N3 C14 C15 C16 -2.2(3) . . . . ?
C13 C14 C15 C16 -180.0(2) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C15 C16 C17 C18 2.5(3) . . . . ?
C14 N3 C18 C17 0.2(3) . . . . ?
C14 N3 C18 C19 -177.55(18) . . . . ?
C16 C17 C18 N3 -2.6(3) . . . . ?
C16 C17 C18 C19 175.1(2) . . . . ?
N3 C18 C19 C24 -111.9(2) . . . . ?
C17 C18 C19 C24 70.3(3) . . . . ?
N3 C18 C19 C20 70.7(3) . . . . ?
C17 C18 C19 C20 -107.1(2) . . . . ?
C24 C19 C20 C21 -3.0(3) . . . . ?
C18 C19 C20 C21 174.4(2) . . . . ?
C24 C19 C20 C25 177.8(2) . . . . ?
C18 C19 C20 C25 -4.8(3) . . . . ?
C19 C20 C21 C22 3.0(3) . . . . ?
C25 C20 C21 C22 -177.8(2) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C20 C21 C22 C26 179.6(2) . . . . ?
C21 C22 C23 C24 -3.0(4) . . . . ?
C26 C22 C23 C24 177.4(2) . . . . ?
C22 C23 C24 C19 3.0(3) . . . . ?
C22 C23 C24 C27 -174.9(2) . . . . ?
C20 C19 C24 C23 0.1(3) . . . . ?
C18 C19 C24 C23 -177.3(2) . . . . ?
C20 C19 C24 C27 177.9(2) . . . . ?
C18 C19 C24 C27 0.6(3) . . . . ?

_refine_diff_density_max         0.221
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_wl39a
_database_code_depnum_ccdc_archive 'CCDC 1830456'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H65 Fe N5 Si4'
_chemical_formula_weight         772.17

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.467(8)
_cell_length_b                   10.283(3)
_cell_length_c                   20.491(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.286(11)
_cell_angle_gamma                90
_cell_volume                     4507(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    40543
_cell_measurement_theta_min      0.952
_cell_measurement_theta_max      27.479

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   0.5151
_exptl_transmission_factor_max   0.6364
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.472
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40543
_diffrn_reflns_av_unetI/netI     0.2724
_diffrn_reflns_av_R_equivalents  0.2192
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.952
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10306
_reflns_number_gt                4105
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10306
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2402
_refine_ls_R_factor_gt           0.0796
_refine_ls_wR_factor_ref         0.1625
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Fe1 Fe 0.27332(3) 0.73614(6) 0.20579(4) 0.0201(2) Uani 1 1 d . . . . .
Si1 Si 0.39768(7) 0.70021(14) 0.18591(9) 0.0253(4) Uani 1 1 d . . . . .
N1 N 0.30716(19) 0.8552(4) 0.3621(2) 0.0211(11) Uani 1 1 d . . . . .
C1 C 0.3739(2) 0.8335(5) 0.3900(3) 0.0188(12) Uani 1 1 d . . . . .
Si2 Si 0.35362(7) 0.47151(14) 0.24316(9) 0.0268(4) Uani 1 1 d . . . . .
N2 N 0.20845(18) 0.8614(4) 0.2984(2) 0.0189(10) Uani 1 1 d . . . . .
C2 C 0.4120(2) 0.9295(5) 0.3804(3) 0.0239(13) Uani 1 1 d . . . . .
Si3 Si 0.19122(7) 0.93395(14) 0.08288(9) 0.0297(4) Uani 1 1 d . . . . .
N3 N 0.04566(18) 0.7625(4) 0.2266(2) 0.0184(10) Uani 1 1 d . . . . .
C3 C 0.4758(2) 0.9091(5) 0.4088(3) 0.0311(15) Uani 1 1 d . . . . .
H3A H 0.502050 0.972639 0.401507 0.037 Uiso 1 1 calc R U . . .
Si4 Si 0.16015(7) 0.64672(15) 0.06599(9) 0.0321(4) Uani 1 1 d . . . . .
N4 N 0.34650(18) 0.6312(3) 0.2169(2) 0.0191(10) Uani 1 1 d . . . . .
C4 C 0.5025(2) 0.7977(5) 0.4476(3) 0.0297(14) Uani 1 1 d . . . . .
N5 N 0.20137(18) 0.7782(4) 0.1157(2) 0.0236(11) Uani 1 1 d . . . . .
C5 C 0.4635(3) 0.7063(5) 0.4580(3) 0.0307(14) Uani 1 1 d . . . . .
H5A H 0.481486 0.630676 0.485312 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3984(2) 0.7218(5) 0.4295(3) 0.0240(13) Uani 1 1 d . . . . .
C7 C 0.3841(2) 1.0554(5) 0.3408(3) 0.0367(16) Uani 1 1 d . . . . .
H7A H 0.350561 1.034780 0.294148 0.055 Uiso 1 1 calc R U . . .
H7B H 0.416693 1.105500 0.333915 0.055 Uiso 1 1 calc R U . . .
H7C H 0.367095 1.106653 0.369022 0.055 Uiso 1 1 calc R U . . .
C8 C 0.5720(2) 0.7746(6) 0.4765(3) 0.0522(19) Uani 1 1 d . . . . .
H8A H 0.593962 0.858294 0.487155 0.078 Uiso 1 1 calc R U . . .
H8B H 0.581862 0.727878 0.440755 0.078 Uiso 1 1 calc R U . . .
H8C H 0.585462 0.722673 0.520415 0.078 Uiso 1 1 calc R U . . .
C9 C 0.3572(3) 0.6211(5) 0.4416(3) 0.0379(16) Uani 1 1 d . . . . .
H9A H 0.383233 0.556303 0.475975 0.057 Uiso 1 1 calc R U . . .
H9B H 0.331849 0.578242 0.396084 0.057 Uiso 1 1 calc R U . . .
H9C H 0.329680 0.663248 0.460442 0.057 Uiso 1 1 calc R U . . .
C10 C 0.2630(2) 0.8196(4) 0.2962(3) 0.0172(12) Uani 1 1 d . . . . .
C11 C 0.2798(3) 0.9145(5) 0.4027(3) 0.0257(14) Uani 1 1 d . . . . .
H11A H 0.300871 0.946515 0.450155 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2181(3) 0.9183(5) 0.3626(3) 0.0250(13) Uani 1 1 d . . . . .
H12A H 0.187062 0.953548 0.375990 0.030 Uiso 1 1 calc R U . . .
C13 C 0.1458(2) 0.8444(5) 0.2413(3) 0.0237(13) Uani 1 1 d . . . . .
H13A H 0.149676 0.818700 0.196770 0.028 Uiso 1 1 calc R U . . .
H13B H 0.123396 0.928598 0.232376 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1075(2) 0.7420(4) 0.2595(3) 0.0181(12) Uani 1 1 d . . . . .
C15 C 0.1340(2) 0.6370(4) 0.3029(3) 0.0226(13) Uani 1 1 d . . . . .
H15A H 0.178125 0.628354 0.326315 0.027 Uiso 1 1 calc R U . . .
C16 C 0.0952(2) 0.5440(5) 0.3119(3) 0.0283(14) Uani 1 1 d . . . . .
H16A H 0.112193 0.470238 0.341438 0.034 Uiso 1 1 calc R U . . .
C17 C 0.0311(2) 0.5608(5) 0.2770(3) 0.0246(14) Uani 1 1 d . . . . .
H17A H 0.003546 0.497318 0.281505 0.029 Uiso 1 1 calc R U . . .
C18 C 0.0073(2) 0.6720(5) 0.2350(3) 0.0240(13) Uani 1 1 d . . . . .
C19 C -0.0616(2) 0.6958(4) 0.1972(3) 0.0217(13) Uani 1 1 d . . . . .
C20 C -0.0978(2) 0.7132(4) 0.2371(3) 0.0234(13) Uani 1 1 d . . . . .
C21 C -0.1623(2) 0.7358(4) 0.1994(3) 0.0282(14) Uani 1 1 d . . . . .
H21A H -0.187257 0.746982 0.225519 0.034 Uiso 1 1 calc R U . . .
C22 C -0.1906(2) 0.7423(4) 0.1252(3) 0.0237(13) Uani 1 1 d . . . . .
C23 C -0.1534(2) 0.7277(4) 0.0881(3) 0.0232(13) Uani 1 1 d . . . . .
H23A H -0.172102 0.733961 0.037351 0.028 Uiso 1 1 calc R U . . .
C24 C -0.0896(2) 0.7041(4) 0.1225(3) 0.0220(13) Uani 1 1 d . . . . .
C25 C -0.0690(3) 0.7159(5) 0.3178(3) 0.0397(16) Uani 1 1 d . . . . .
H25A H -0.099648 0.748634 0.334813 0.060 Uiso 1 1 calc R U . . .
H25B H -0.032307 0.773021 0.334778 0.060 Uiso 1 1 calc R U . . .
H25C H -0.056238 0.627738 0.336146 0.060 Uiso 1 1 calc R U . . .
C26 C -0.2599(2) 0.7670(5) 0.0867(3) 0.0341(15) Uani 1 1 d . . . . .
H26A H -0.282064 0.718854 0.110491 0.051 Uiso 1 1 calc R U . . .
H26B H -0.274545 0.738009 0.036926 0.051 Uiso 1 1 calc R U . . .
H26C H -0.268157 0.860241 0.087813 0.051 Uiso 1 1 calc R U . . .
C27 C -0.0519(2) 0.6879(5) 0.0777(3) 0.0318(15) Uani 1 1 d . . . . .
H27A H -0.025439 0.610366 0.093582 0.048 Uiso 1 1 calc R U . . .
H27B H -0.025502 0.764679 0.083431 0.048 Uiso 1 1 calc R U . . .
H27C H -0.080445 0.678183 0.027124 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3934(3) 0.8821(5) 0.1850(3) 0.0437(18) Uani 1 1 d . . . . .
H28A H 0.419374 0.917449 0.162105 0.066 Uiso 1 1 calc R U . . .
H28B H 0.408593 0.914419 0.234296 0.066 Uiso 1 1 calc R U . . .
H28C H 0.349945 0.909643 0.158239 0.066 Uiso 1 1 calc R U . . .
C29 C 0.4813(2) 0.6576(6) 0.2408(3) 0.0449(18) Uani 1 1 d . . . . .
H29A H 0.507755 0.699380 0.220361 0.067 Uiso 1 1 calc R U . . .
H29B H 0.486516 0.563098 0.240861 0.067 Uiso 1 1 calc R U . . .
H29C H 0.493397 0.688143 0.290038 0.067 Uiso 1 1 calc R U . . .
C30 C 0.3803(3) 0.6519(5) 0.0920(3) 0.0409(16) Uani 1 1 d . . . . .
H30A H 0.412095 0.688630 0.077837 0.061 Uiso 1 1 calc R U . . .
H30B H 0.339024 0.684684 0.060076 0.061 Uiso 1 1 calc R U . . .
H30C H 0.380797 0.556815 0.088712 0.061 Uiso 1 1 calc R U . . .
C31 C 0.4219(2) 0.4398(5) 0.3312(3) 0.0350(16) Uani 1 1 d . . . . .
H31A H 0.417736 0.352988 0.348552 0.052 Uiso 1 1 calc R U . . .
H31B H 0.422507 0.505219 0.366239 0.052 Uiso 1 1 calc R U . . .
H31C H 0.460870 0.444525 0.324575 0.052 Uiso 1 1 calc R U . . .
C32 C 0.3645(3) 0.3550(5) 0.1785(3) 0.0429(17) Uani 1 1 d . . . . .
H32A H 0.364042 0.265558 0.194844 0.064 Uiso 1 1 calc R U . . .
H32B H 0.404703 0.372146 0.176093 0.064 Uiso 1 1 calc R U . . .
H32C H 0.330583 0.366423 0.130946 0.064 Uiso 1 1 calc R U . . .
C33 C 0.2810(2) 0.4148(5) 0.2527(3) 0.0407(17) Uani 1 1 d . . . . .
H33A H 0.287561 0.326391 0.272360 0.061 Uiso 1 1 calc R U . . .
H33B H 0.245597 0.415075 0.205692 0.061 Uiso 1 1 calc R U . . .
H33C H 0.272100 0.473336 0.285102 0.061 Uiso 1 1 calc R U . . .
C34 C 0.2315(3) 1.0551(5) 0.1556(3) 0.0398(16) Uani 1 1 d . . . . .
H34A H 0.226527 1.142476 0.134874 0.060 Uiso 1 1 calc R U . . .
H34B H 0.276050 1.033801 0.179477 0.060 Uiso 1 1 calc R U . . .
H34C H 0.212925 1.052529 0.190598 0.060 Uiso 1 1 calc R U . . .
C35 C 0.1072(3) 0.9894(6) 0.0419(3) 0.0473(18) Uani 1 1 d . . . . .
H35A H 0.105766 1.084545 0.039202 0.071 Uiso 1 1 calc R U . . .
H35B H 0.086026 0.959429 0.071527 0.071 Uiso 1 1 calc R U . . .
H35C H 0.086268 0.952974 -0.006390 0.071 Uiso 1 1 calc R U . . .
C36 C 0.2235(3) 0.9537(5) 0.0139(3) 0.0481(18) Uani 1 1 d . . . . .
H36A H 0.217184 1.043443 -0.003653 0.072 Uiso 1 1 calc R U . . .
H36B H 0.201966 0.894102 -0.025998 0.072 Uiso 1 1 calc R U . . .
H36C H 0.268319 0.933793 0.035343 0.072 Uiso 1 1 calc R U . . .
C37 C 0.1191(3) 0.5585(5) 0.1138(3) 0.0425(17) Uani 1 1 d . . . . .
H37A H 0.098593 0.480859 0.086441 0.064 Uiso 1 1 calc R U . . .
H37B H 0.087572 0.615686 0.118520 0.064 Uiso 1 1 calc R U . . .
H37C H 0.149450 0.532630 0.161446 0.064 Uiso 1 1 calc R U . . .
C38 C 0.0981(3) 0.6860(6) -0.0244(3) 0.066(2) Uani 1 1 d . . . . .
H38A H 0.081897 0.605189 -0.050914 0.100 Uiso 1 1 calc R U . . .
H38B H 0.115882 0.740234 -0.050657 0.100 Uiso 1 1 calc R U . . .
H38C H 0.064026 0.733043 -0.018901 0.100 Uiso 1 1 calc R U . . .
C39 C 0.2140(3) 0.5308(5) 0.0496(3) 0.0481(19) Uani 1 1 d . . . . .
H39A H 0.192882 0.446940 0.033939 0.072 Uiso 1 1 calc R U . . .
H39B H 0.251627 0.518785 0.093846 0.072 Uiso 1 1 calc R U . . .
H39C H 0.225621 0.565760 0.012266 0.072 Uiso 1 1 calc R U . . .


_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
Fe1 N4 1.961(4) . ?
Fe1 N5 1.970(4) . ?
Fe1 C10 2.145(5) . ?
Si1 N4 1.725(4) . ?
Si1 C30 1.863(6) . ?
Si1 C29 1.868(5) . ?
Si1 C28 1.873(5) . ?
N1 C10 1.370(6) . ?
N1 C11 1.384(6) . ?
N1 C1 1.447(6) . ?
C1 C6 1.386(7) . ?
C1 C2 1.400(6) . ?
Si2 N4 1.715(4) . ?
Si2 C32 1.880(5) . ?
Si2 C31 1.884(5) . ?
Si2 C33 1.886(5) . ?
N2 C10 1.369(6) . ?
N2 C12 1.370(6) . ?
N2 C13 1.464(6) . ?
C2 C3 1.381(7) . ?
C2 C7 1.525(7) . ?
Si3 N5 1.715(4) . ?
Si3 C36 1.868(6) . ?
Si3 C34 1.873(6) . ?
Si3 C35 1.885(6) . ?
N3 C14 1.342(6) . ?
N3 C18 1.355(6) . ?
C3 C4 1.388(7) . ?
C3 H3A 0.9500 . ?
Si4 N5 1.729(4) . ?
Si4 C39 1.865(5) . ?
Si4 C37 1.868(6) . ?
Si4 C38 1.869(6) . ?
C4 C5 1.388(7) . ?
C4 C8 1.509(7) . ?
C5 C6 1.401(7) . ?
C5 H5A 0.9500 . ?
C6 C9 1.505(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.340(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.527(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.375(6) . ?
C15 C16 1.383(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.403(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.496(7) . ?
C19 C24 1.399(7) . ?
C19 C20 1.412(7) . ?
C20 C21 1.407(7) . ?
C20 C25 1.507(7) . ?
C21 C22 1.387(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.381(7) . ?
C22 C26 1.510(6) . ?
C23 C24 1.389(6) . ?
C23 H23A 0.9500 . ?
C24 C27 1.524(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

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
N4 Fe1 N5 126.98(17) . . ?
N4 Fe1 C10 121.67(18) . . ?
N5 Fe1 C10 111.35(18) . . ?
N4 Si1 C30 112.4(2) . . ?
N4 Si1 C29 113.6(2) . . ?
C30 Si1 C29 106.8(3) . . ?
N4 Si1 C28 111.8(2) . . ?
C30 Si1 C28 105.6(3) . . ?
C29 Si1 C28 106.2(3) . . ?
C10 N1 C11 111.1(4) . . ?
C10 N1 C1 127.2(4) . . ?
C11 N1 C1 121.6(4) . . ?
C6 C1 C2 122.0(5) . . ?
C6 C1 N1 118.7(4) . . ?
C2 C1 N1 119.1(4) . . ?
N4 Si2 C32 114.4(2) . . ?
N4 Si2 C31 113.7(2) . . ?
C32 Si2 C31 104.8(3) . . ?
N4 Si2 C33 110.7(2) . . ?
C32 Si2 C33 105.5(3) . . ?
C31 Si2 C33 107.2(3) . . ?
C10 N2 C12 112.2(4) . . ?
C10 N2 C13 125.6(4) . . ?
C12 N2 C13 122.2(4) . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 C7 120.5(5) . . ?
C1 C2 C7 120.9(5) . . ?
N5 Si3 C36 111.3(2) . . ?
N5 Si3 C34 111.5(2) . . ?
C36 Si3 C34 107.5(3) . . ?
N5 Si3 C35 114.1(2) . . ?
C36 Si3 C35 107.8(3) . . ?
C34 Si3 C35 104.2(3) . . ?
C14 N3 C18 117.9(4) . . ?
C2 C3 C4 121.4(5) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
N5 Si4 C39 110.5(2) . . ?
N5 Si4 C37 110.8(2) . . ?
C39 Si4 C37 108.5(3) . . ?
N5 Si4 C38 115.7(2) . . ?
C39 Si4 C38 105.6(3) . . ?
C37 Si4 C38 105.3(3) . . ?
Si2 N4 Si1 121.1(2) . . ?
Si2 N4 Fe1 122.1(2) . . ?
Si1 N4 Fe1 116.1(2) . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 C8 120.6(5) . . ?
C3 C4 C8 120.9(5) . . ?
Si3 N5 Si4 123.0(2) . . ?
Si3 N5 Fe1 120.0(2) . . ?
Si4 N5 Fe1 115.9(2) . . ?
C4 C5 C6 122.2(5) . . ?
C4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
C1 C6 C5 117.2(5) . . ?
C1 C6 C9 121.6(5) . . ?
C5 C6 C9 121.1(5) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 N1 102.9(4) . . ?
N2 C10 Fe1 126.4(4) . . ?
N1 C10 Fe1 130.5(4) . . ?
C12 C11 N1 107.2(5) . . ?
C12 C11 H11A 126.4 . . ?
N1 C11 H11A 126.4 . . ?
C11 C12 N2 106.7(5) . . ?
C11 C12 H12A 126.7 . . ?
N2 C12 H12A 126.7 . . ?
N2 C13 C14 112.7(4) . . ?
N2 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N2 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
N3 C14 C15 123.8(4) . . ?
N3 C14 C13 113.2(4) . . ?
C15 C14 C13 123.0(4) . . ?
C14 C15 C16 118.8(5) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
C15 C16 C17 118.6(5) . . ?
C15 C16 H16A 120.7 . . ?
C17 C16 H16A 120.7 . . ?
C16 C17 C18 119.5(5) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
N3 C18 C17 121.3(5) . . ?
N3 C18 C19 117.1(4) . . ?
C17 C18 C19 121.6(4) . . ?
C24 C19 C20 120.1(5) . . ?
C24 C19 C18 119.8(5) . . ?
C20 C19 C18 120.0(5) . . ?
C21 C20 C19 118.1(5) . . ?
C21 C20 C25 119.7(5) . . ?
C19 C20 C25 122.1(5) . . ?
C22 C21 C20 122.1(5) . . ?
C22 C21 H21A 118.9 . . ?
C20 C21 H21A 118.9 . . ?
C23 C22 C21 118.2(5) . . ?
C23 C22 C26 121.3(5) . . ?
C21 C22 C26 120.5(5) . . ?
C22 C23 C24 122.2(5) . . ?
C22 C23 H23A 118.9 . . ?
C24 C23 H23A 118.9 . . ?
C23 C24 C19 119.3(5) . . ?
C23 C24 C27 119.0(5) . . ?
C19 C24 C27 121.7(5) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si4 C39 H39A 109.5 . . ?
Si4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 C1 C6 -92.2(6) . . . . ?
C11 N1 C1 C6 85.8(6) . . . . ?
C10 N1 C1 C2 92.0(6) . . . . ?
C11 N1 C1 C2 -89.9(6) . . . . ?
C6 C1 C2 C3 2.9(8) . . . . ?
N1 C1 C2 C3 178.5(5) . . . . ?
C6 C1 C2 C7 -176.0(5) . . . . ?
N1 C1 C2 C7 -0.4(7) . . . . ?
C1 C2 C3 C4 -1.7(8) . . . . ?
C7 C2 C3 C4 177.2(5) . . . . ?
C32 Si2 N4 Si1 -47.4(4) . . . . ?
C31 Si2 N4 Si1 72.9(3) . . . . ?
C33 Si2 N4 Si1 -166.4(3) . . . . ?
C32 Si2 N4 Fe1 122.7(3) . . . . ?
C31 Si2 N4 Fe1 -117.0(3) . . . . ?
C33 Si2 N4 Fe1 3.7(4) . . . . ?
C30 Si1 N4 Si2 77.1(3) . . . . ?
C29 Si1 N4 Si2 -44.2(4) . . . . ?
C28 Si1 N4 Si2 -164.3(3) . . . . ?
C30 Si1 N4 Fe1 -93.5(3) . . . . ?
C29 Si1 N4 Fe1 145.1(3) . . . . ?
C28 Si1 N4 Fe1 25.0(3) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C2 C3 C4 C8 178.2(5) . . . . ?
C36 Si3 N5 Si4 -70.8(4) . . . . ?
C34 Si3 N5 Si4 169.1(3) . . . . ?
C35 Si3 N5 Si4 51.4(4) . . . . ?
C36 Si3 N5 Fe1 96.6(3) . . . . ?
C34 Si3 N5 Fe1 -23.5(3) . . . . ?
C35 Si3 N5 Fe1 -141.2(3) . . . . ?
C39 Si4 N5 Si3 114.9(3) . . . . ?
C37 Si4 N5 Si3 -124.8(3) . . . . ?
C38 Si4 N5 Si3 -5.0(4) . . . . ?
C39 Si4 N5 Fe1 -53.0(3) . . . . ?
C37 Si4 N5 Fe1 67.3(3) . . . . ?
C38 Si4 N5 Fe1 -172.9(3) . . . . ?
C3 C4 C5 C6 1.2(8) . . . . ?
C8 C4 C5 C6 -177.3(5) . . . . ?
C2 C1 C6 C5 -2.0(8) . . . . ?
N1 C1 C6 C5 -177.6(5) . . . . ?
C2 C1 C6 C9 177.9(5) . . . . ?
N1 C1 C6 C9 2.3(7) . . . . ?
C4 C5 C6 C1 -0.1(8) . . . . ?
C4 C5 C6 C9 -180.0(5) . . . . ?
C12 N2 C10 N1 -0.8(5) . . . . ?
C13 N2 C10 N1 -178.3(4) . . . . ?
C12 N2 C10 Fe1 -175.7(3) . . . . ?
C13 N2 C10 Fe1 6.7(6) . . . . ?
C11 N1 C10 N2 0.9(5) . . . . ?
C1 N1 C10 N2 179.1(4) . . . . ?
C11 N1 C10 Fe1 175.5(3) . . . . ?
C1 N1 C10 Fe1 -6.2(7) . . . . ?
C10 N1 C11 C12 -0.6(6) . . . . ?
C1 N1 C11 C12 -179.0(4) . . . . ?
N1 C11 C12 N2 0.1(6) . . . . ?
C10 N2 C12 C11 0.4(6) . . . . ?
C13 N2 C12 C11 178.1(4) . . . . ?
C10 N2 C13 C14 107.1(5) . . . . ?
C12 N2 C13 C14 -70.3(6) . . . . ?
C18 N3 C14 C15 -2.2(7) . . . . ?
C18 N3 C14 C13 175.3(4) . . . . ?
N2 C13 C14 N3 152.7(4) . . . . ?
N2 C13 C14 C15 -29.8(7) . . . . ?
N3 C14 C15 C16 2.1(8) . . . . ?
C13 C14 C15 C16 -175.1(5) . . . . ?
C14 C15 C16 C17 -0.3(8) . . . . ?
C15 C16 C17 C18 -1.4(8) . . . . ?
C14 N3 C18 C17 0.4(7) . . . . ?
C14 N3 C18 C19 -179.4(4) . . . . ?
C16 C17 C18 N3 1.4(8) . . . . ?
C16 C17 C18 C19 -178.9(5) . . . . ?
N3 C18 C19 C24 61.4(6) . . . . ?
C17 C18 C19 C24 -118.3(6) . . . . ?
N3 C18 C19 C20 -116.9(5) . . . . ?
C17 C18 C19 C20 63.3(7) . . . . ?
C24 C19 C20 C21 1.4(7) . . . . ?
C18 C19 C20 C21 179.8(4) . . . . ?
C24 C19 C20 C25 -175.0(4) . . . . ?
C18 C19 C20 C25 3.3(7) . . . . ?
C19 C20 C21 C22 -0.5(7) . . . . ?
C25 C20 C21 C22 176.0(5) . . . . ?
C20 C21 C22 C23 -0.9(7) . . . . ?
C20 C21 C22 C26 -179.8(4) . . . . ?
C21 C22 C23 C24 1.5(7) . . . . ?
C26 C22 C23 C24 -179.6(4) . . . . ?
C22 C23 C24 C19 -0.6(7) . . . . ?
C22 C23 C24 C27 179.4(4) . . . . ?
C20 C19 C24 C23 -0.9(7) . . . . ?
C18 C19 C24 C23 -179.3(4) . . . . ?
C20 C19 C24 C27 179.1(4) . . . . ?
C18 C19 C24 C27 0.7(7) . . . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_wl81a
_database_code_depnum_ccdc_archive 'CCDC 1830457'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H65 Co N5 Si4'
_chemical_formula_weight         775.25

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.374(2)
_cell_length_b                   10.2831(9)
_cell_length_c                   20.3862(15)
_cell_angle_alpha                90
_cell_angle_beta                 114.097(4)
_cell_angle_gamma                90
_cell_volume                     4472.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    39536
_cell_measurement_theta_min      0.954
_cell_measurement_theta_max      27.483

_exptl_crystal_description       plate
_exptl_crystal_colour            cyan
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             1668
_exptl_transmission_factor_min   0.6777
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.522
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39536
_diffrn_reflns_av_unetI/netI     0.1194
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.954
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10224
_reflns_number_gt                5763
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10224
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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_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 0.27385(2) 0.23707(4) 0.20668(2) 0.01923(12) Uani 1 1 d . . . . .
Si1 Si 0.39743(4) 0.20423(10) 0.18596(5) 0.0252(2) Uani 1 1 d . . . . .
N1 N 0.30802(11) 0.3552(3) 0.36049(12) 0.0190(6) Uani 1 1 d . . . . .
C1 C 0.37493(14) 0.3339(3) 0.38808(15) 0.0202(7) Uani 1 1 d . . . . .
Si2 Si 0.35244(4) -0.02647(10) 0.24131(5) 0.0266(2) Uani 1 1 d . . . . .
N2 N 0.20911(11) 0.3596(3) 0.29705(12) 0.0184(6) Uani 1 1 d . . . . .
C2 C 0.41298(15) 0.4309(3) 0.38020(16) 0.0244(8) Uani 1 1 d . . . . .
Si3 Si 0.19342(5) 0.43405(11) 0.08364(5) 0.0302(3) Uani 1 1 d . . . . .
N3 N 0.04584(11) 0.2614(3) 0.22628(13) 0.0191(6) Uani 1 1 d . . . . .
C3 C 0.47730(15) 0.4083(4) 0.40969(17) 0.0311(9) Uani 1 1 d . . . . .
H3A H 0.504094 0.472469 0.403899 0.037 Uiso 1 1 calc R U . . .
Si4 Si 0.16117(4) 0.14798(11) 0.06665(5) 0.0309(3) Uani 1 1 d . . . . .
N4 N 0.34582(11) 0.1343(3) 0.21597(13) 0.0218(6) Uani 1 1 d . . . . .
C4 C 0.50364(15) 0.2963(4) 0.44697(16) 0.0291(9) Uani 1 1 d . . . . .
N5 N 0.20267(12) 0.2786(3) 0.11628(13) 0.0254(7) Uani 1 1 d . . . . .
C5 C 0.46381(15) 0.2047(4) 0.45653(16) 0.0280(8) Uani 1 1 d . . . . .
H5A H 0.481471 0.128743 0.483784 0.034 Uiso 1 1 calc R U . . .
C6 C 0.39904(14) 0.2206(3) 0.42759(16) 0.0226(8) Uani 1 1 d . . . . .
C7 C 0.38619(16) 0.5572(4) 0.34307(19) 0.0359(9) Uani 1 1 d . . . . .
H7A H 0.417580 0.602215 0.330978 0.054 Uiso 1 1 calc R U . . .
H7B H 0.374647 0.612136 0.375053 0.054 Uiso 1 1 calc R U . . .
H7C H 0.348910 0.539627 0.298981 0.054 Uiso 1 1 calc R U . . .
C8 C 0.57357(15) 0.2726(4) 0.47588(19) 0.0467(11) Uani 1 1 d . . . . .
H8A H 0.595724 0.356021 0.487181 0.070 Uiso 1 1 calc R U . . .
H8B H 0.583458 0.226769 0.439643 0.070 Uiso 1 1 calc R U . . .
H8C H 0.586796 0.219534 0.519544 0.070 Uiso 1 1 calc R U . . .
C9 C 0.35709(16) 0.1198(4) 0.43811(18) 0.0334(9) Uani 1 1 d . . . . .
H9A H 0.382666 0.054531 0.472701 0.050 Uiso 1 1 calc R U . . .
H9B H 0.332387 0.077491 0.392076 0.050 Uiso 1 1 calc R U . . .
H9C H 0.328827 0.161434 0.456408 0.050 Uiso 1 1 calc R U . . .
C10 C 0.26388(13) 0.3188(3) 0.29463(15) 0.0177(7) Uani 1 1 d . . . . .
C11 C 0.28082(15) 0.4147(3) 0.40138(16) 0.0245(8) Uani 1 1 d . . . . .
H11A H 0.302041 0.447271 0.448835 0.029 Uiso 1 1 calc R U . . .
C12 C 0.21892(14) 0.4178(3) 0.36164(16) 0.0228(8) Uani 1 1 d . . . . .
H12A H 0.187861 0.453174 0.375316 0.027 Uiso 1 1 calc R U . . .
C13 C 0.14617(13) 0.3431(3) 0.24046(16) 0.0216(7) Uani 1 1 d . . . . .
H13A H 0.149594 0.317134 0.195440 0.026 Uiso 1 1 calc R U . . .
H13B H 0.123877 0.427499 0.231738 0.026 Uiso 1 1 calc R U . . .
C14 C 0.10813(13) 0.2420(3) 0.25922(15) 0.0188(7) Uani 1 1 d . . . . .
C15 C 0.13469(14) 0.1369(3) 0.30333(15) 0.0222(7) Uani 1 1 d . . . . .
H15A H 0.178927 0.128550 0.327233 0.027 Uiso 1 1 calc R U . . .
C16 C 0.09565(15) 0.0442(3) 0.31198(17) 0.0252(8) Uani 1 1 d . . . . .
H16A H 0.112633 -0.029950 0.341322 0.030 Uiso 1 1 calc R U . . .
C17 C 0.03160(15) 0.0606(3) 0.27744(17) 0.0264(8) Uani 1 1 d . . . . .
H17A H 0.003908 -0.002719 0.282173 0.032 Uiso 1 1 calc R U . . .
C18 C 0.00804(14) 0.1714(3) 0.23544(16) 0.0208(7) Uani 1 1 d . . . . .
C19 C -0.06064(14) 0.1956(3) 0.19801(17) 0.0218(7) Uani 1 1 d . . . . .
C20 C -0.09720(15) 0.2138(3) 0.23772(17) 0.0248(8) Uani 1 1 d . . . . .
C21 C -0.16121(14) 0.2351(3) 0.20102(18) 0.0276(8) Uani 1 1 d . . . . .
H21A H -0.185971 0.245399 0.227815 0.033 Uiso 1 1 calc R U . . .
C22 C -0.19012(14) 0.2418(3) 0.12684(18) 0.0249(8) Uani 1 1 d . . . . .
C23 C -0.15284(15) 0.2269(3) 0.08881(18) 0.0272(8) Uani 1 1 d . . . . .
H23A H -0.171821 0.232890 0.037881 0.033 Uiso 1 1 calc R U . . .
C24 C -0.08886(15) 0.2035(3) 0.12271(17) 0.0243(8) Uani 1 1 d . . . . .
C25 C -0.06804(16) 0.2156(4) 0.31853(17) 0.0357(9) Uani 1 1 d . . . . .
H25A H -0.099762 0.239962 0.336202 0.054 Uiso 1 1 calc R U . . .
H25B H -0.033747 0.278960 0.335457 0.054 Uiso 1 1 calc R U . . .
H25C H -0.051624 0.128994 0.336580 0.054 Uiso 1 1 calc R U . . .
C26 C -0.25990(14) 0.2664(4) 0.08793(19) 0.0361(9) Uani 1 1 d . . . . .
H26A H -0.282183 0.218845 0.112033 0.054 Uiso 1 1 calc R U . . .
H26B H -0.274413 0.236424 0.038097 0.054 Uiso 1 1 calc R U . . .
H26C H -0.268226 0.359655 0.088497 0.054 Uiso 1 1 calc R U . . .
C27 C -0.05147(15) 0.1870(4) 0.07792(17) 0.0338(9) Uani 1 1 d . . . . .
H27A H -0.080135 0.176432 0.027314 0.051 Uiso 1 1 calc R U . . .
H27B H -0.024769 0.109758 0.094137 0.051 Uiso 1 1 calc R U . . .
H27C H -0.025224 0.263927 0.083211 0.051 Uiso 1 1 calc R U . . .
C28 C 0.39195(17) 0.3856(4) 0.1860(2) 0.0412(10) Uani 1 1 d . . . . .
H28A H 0.417257 0.422717 0.162414 0.062 Uiso 1 1 calc R U . . .
H28B H 0.407586 0.417015 0.235679 0.062 Uiso 1 1 calc R U . . .
H28C H 0.348138 0.412014 0.160053 0.062 Uiso 1 1 calc R U . . .
C29 C 0.48111(15) 0.1597(4) 0.24168(19) 0.0434(11) Uani 1 1 d . . . . .
H29A H 0.508430 0.205454 0.223477 0.065 Uiso 1 1 calc R U . . .
H29B H 0.486504 0.065619 0.238914 0.065 Uiso 1 1 calc R U . . .
H29C H 0.492165 0.184670 0.291775 0.065 Uiso 1 1 calc R U . . .
C30 C 0.38032(17) 0.1573(4) 0.09096(17) 0.0378(10) Uani 1 1 d . . . . .
H30A H 0.410954 0.198480 0.076115 0.057 Uiso 1 1 calc R U . . .
H30B H 0.338048 0.186278 0.059364 0.057 Uiso 1 1 calc R U . . .
H30C H 0.383024 0.062577 0.087710 0.057 Uiso 1 1 calc R U . . .
C31 C 0.42056(16) -0.0622(4) 0.32911(17) 0.0365(9) Uani 1 1 d . . . . .
H31A H 0.415818 -0.149460 0.345519 0.055 Uiso 1 1 calc R U . . .
H31B H 0.421618 0.002055 0.365102 0.055 Uiso 1 1 calc R U . . .
H31C H 0.459708 -0.057655 0.322387 0.055 Uiso 1 1 calc R U . . .
C32 C 0.36355(17) -0.1422(4) 0.17618(18) 0.0398(10) Uani 1 1 d . . . . .
H32A H 0.364078 -0.231656 0.192977 0.060 Uiso 1 1 calc R U . . .
H32B H 0.403367 -0.123328 0.172823 0.060 Uiso 1 1 calc R U . . .
H32C H 0.329004 -0.131954 0.128750 0.060 Uiso 1 1 calc R U . . .
C33 C 0.27914(16) -0.0800(4) 0.2500(2) 0.0421(10) Uani 1 1 d . . . . .
H33A H 0.285660 -0.166428 0.272108 0.063 Uiso 1 1 calc R U . . .
H33B H 0.244518 -0.083631 0.202214 0.063 Uiso 1 1 calc R U . . .
H33C H 0.268926 -0.017992 0.280074 0.063 Uiso 1 1 calc R U . . .
C34 C 0.23300(16) 0.5550(4) 0.15697(18) 0.0384(10) Uani 1 1 d . . . . .
H34A H 0.227401 0.642670 0.136418 0.058 Uiso 1 1 calc R U . . .
H34B H 0.277827 0.534950 0.180629 0.058 Uiso 1 1 calc R U . . .
H34C H 0.214473 0.550706 0.192233 0.058 Uiso 1 1 calc R U . . .
C35 C 0.10960(17) 0.4910(4) 0.0416(2) 0.0501(12) Uani 1 1 d . . . . .
H35A H 0.108576 0.585967 0.037571 0.075 Uiso 1 1 calc R U . . .
H35B H 0.088034 0.464050 0.071753 0.075 Uiso 1 1 calc R U . . .
H35C H 0.088562 0.452468 -0.006281 0.075 Uiso 1 1 calc R U . . .
C36 C 0.22648(18) 0.4531(4) 0.01472(19) 0.0479(11) Uani 1 1 d . . . . .
H36A H 0.216701 0.540257 -0.006449 0.072 Uiso 1 1 calc R U . . .
H36B H 0.208025 0.387677 -0.023021 0.072 Uiso 1 1 calc R U . . .
H36C H 0.272047 0.441518 0.037523 0.072 Uiso 1 1 calc R U . . .
C37 C 0.12050(17) 0.0579(4) 0.1146(2) 0.0426(10) Uani 1 1 d . . . . .
H37A H 0.101287 -0.021022 0.087725 0.064 Uiso 1 1 calc R U . . .
H37B H 0.087914 0.113349 0.118513 0.064 Uiso 1 1 calc R U . . .
H37C H 0.150913 0.034166 0.162818 0.064 Uiso 1 1 calc R U . . .
C38 C 0.0977(2) 0.1889(5) -0.0236(2) 0.0689(15) Uani 1 1 d . . . . .
H38A H 0.080233 0.108480 -0.049971 0.103 Uiso 1 1 calc R U . . .
H38B H 0.115237 0.241780 -0.050881 0.103 Uiso 1 1 calc R U . . .
H38C H 0.064434 0.237802 -0.016947 0.103 Uiso 1 1 calc R U . . .
C39 C 0.21424(17) 0.0336(4) 0.0478(2) 0.0476(11) Uani 1 1 d . . . . .
H39A H 0.192553 -0.049240 0.030479 0.071 Uiso 1 1 calc R U . . .
H39B H 0.251879 0.018713 0.091896 0.071 Uiso 1 1 calc R U . . .
H39C H 0.226234 0.070975 0.010993 0.071 Uiso 1 1 calc R U . . .


_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 N4 1.929(3) . ?
Co1 N5 1.961(2) . ?
Co1 C10 2.078(3) . ?
Si1 N4 1.717(3) . ?
Si1 C28 1.869(4) . ?
Si1 C29 1.874(3) . ?
Si1 C30 1.874(3) . ?
N1 C10 1.370(4) . ?
N1 C11 1.381(4) . ?
N1 C1 1.446(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.397(4) . ?
Si2 N4 1.720(3) . ?
Si2 C33 1.875(4) . ?
Si2 C32 1.878(3) . ?
Si2 C31 1.883(3) . ?
N2 C10 1.367(4) . ?
N2 C12 1.378(4) . ?
N2 C13 1.462(3) . ?
C2 C3 1.392(4) . ?
C2 C7 1.505(5) . ?
Si3 N5 1.711(3) . ?
Si3 C36 1.870(4) . ?
Si3 C34 1.873(4) . ?
Si3 C35 1.883(4) . ?
N3 C18 1.344(4) . ?
N3 C14 1.346(4) . ?
C3 C4 1.379(5) . ?
Si4 N5 1.723(3) . ?
Si4 C39 1.860(4) . ?
Si4 C37 1.864(4) . ?
Si4 C38 1.880(4) . ?
C4 C5 1.393(5) . ?
C4 C8 1.514(4) . ?
C5 C6 1.392(4) . ?
C6 C9 1.502(4) . ?
C11 C12 1.339(4) . ?
C13 C14 1.515(4) . ?
C14 C15 1.381(4) . ?
C15 C16 1.380(4) . ?
C16 C17 1.380(4) . ?
C17 C18 1.397(4) . ?
C18 C19 1.490(4) . ?
C19 C24 1.404(4) . ?
C19 C20 1.409(4) . ?
C20 C21 1.390(4) . ?
C20 C25 1.504(4) . ?
C21 C22 1.384(4) . ?
C22 C23 1.391(4) . ?
C22 C26 1.515(4) . ?
C23 C24 1.389(4) . ?
C24 C27 1.509(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
N4 Co1 N5 125.66(11) . . ?
N4 Co1 C10 122.51(11) . . ?
N5 Co1 C10 111.83(11) . . ?
N4 Si1 C28 111.06(15) . . ?
N4 Si1 C29 113.13(15) . . ?
C28 Si1 C29 107.35(18) . . ?
N4 Si1 C30 112.07(15) . . ?
C28 Si1 C30 105.78(17) . . ?
C29 Si1 C30 107.03(17) . . ?
C10 N1 C11 111.4(2) . . ?
C10 N1 C1 127.0(2) . . ?
C11 N1 C1 121.6(2) . . ?
C2 C1 C6 122.6(3) . . ?
C2 C1 N1 119.2(3) . . ?
C6 C1 N1 117.9(3) . . ?
N4 Si2 C33 109.69(15) . . ?
N4 Si2 C32 114.71(15) . . ?
C33 Si2 C32 106.01(18) . . ?
N4 Si2 C31 114.22(15) . . ?
C33 Si2 C31 107.69(17) . . ?
C32 Si2 C31 103.95(16) . . ?
C10 N2 C12 112.0(2) . . ?
C10 N2 C13 126.3(3) . . ?
C12 N2 C13 121.7(3) . . ?
C1 C2 C3 117.3(3) . . ?
C1 C2 C7 121.6(3) . . ?
C3 C2 C7 121.1(3) . . ?
N5 Si3 C36 111.42(17) . . ?
N5 Si3 C34 111.54(15) . . ?
C36 Si3 C34 108.00(18) . . ?
N5 Si3 C35 114.20(17) . . ?
C36 Si3 C35 107.35(17) . . ?
C34 Si3 C35 103.87(18) . . ?
C18 N3 C14 117.9(3) . . ?
C4 C3 C2 122.6(3) . . ?
N5 Si4 C39 110.58(15) . . ?
N5 Si4 C37 111.38(15) . . ?
C39 Si4 C37 108.68(19) . . ?
N5 Si4 C38 115.49(17) . . ?
C39 Si4 C38 105.4(2) . . ?
C37 Si4 C38 104.9(2) . . ?
Si1 N4 Si2 121.30(15) . . ?
Si1 N4 Co1 116.52(15) . . ?
Si2 N4 Co1 121.60(14) . . ?
C3 C4 C5 117.9(3) . . ?
C3 C4 C8 121.2(3) . . ?
C5 C4 C8 120.9(3) . . ?
Si3 N5 Si4 123.27(15) . . ?
Si3 N5 Co1 119.56(15) . . ?
Si4 N5 Co1 116.13(15) . . ?
C6 C5 C4 122.4(3) . . ?
C5 C6 C1 117.1(3) . . ?
C5 C6 C9 121.3(3) . . ?
C1 C6 C9 121.7(3) . . ?
N2 C10 N1 102.9(2) . . ?
N2 C10 Co1 126.3(2) . . ?
N1 C10 Co1 130.6(2) . . ?
C12 C11 N1 107.2(3) . . ?
C11 C12 N2 106.6(3) . . ?
N2 C13 C14 112.7(2) . . ?
N3 C14 C15 123.2(3) . . ?
N3 C14 C13 113.5(3) . . ?
C15 C14 C13 123.2(3) . . ?
C16 C15 C14 118.6(3) . . ?
C15 C16 C17 119.1(3) . . ?
C16 C17 C18 119.1(3) . . ?
N3 C18 C17 122.0(3) . . ?
N3 C18 C19 116.5(3) . . ?
C17 C18 C19 121.5(3) . . ?
C24 C19 C20 119.7(3) . . ?
C24 C19 C18 119.8(3) . . ?
C20 C19 C18 120.5(3) . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 C25 119.6(3) . . ?
C19 C20 C25 121.4(3) . . ?
C22 C21 C20 122.3(3) . . ?
C21 C22 C23 117.8(3) . . ?
C21 C22 C26 121.4(3) . . ?
C23 C22 C26 120.8(3) . . ?
C24 C23 C22 122.3(3) . . ?
C23 C24 C19 118.9(3) . . ?
C23 C24 C27 119.4(3) . . ?
C19 C24 C27 121.7(3) . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_wl70
_database_code_depnum_ccdc_archive 'CCDC 1830455'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H55 Co N5 Si4'
_chemical_formula_weight         657.08

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.1070(4)
_cell_length_b                   21.0094(6)
_cell_length_c                   15.1110(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.431(2)
_cell_angle_gamma                90
_cell_volume                     3780.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    36189
_cell_measurement_theta_min      1.939
_cell_measurement_theta_max      27.574

_exptl_crystal_description       plate
_exptl_crystal_colour            'light green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   0.7012
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36189
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.939
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8699
_reflns_number_gt                6172
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+1.4362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8699
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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_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 0.72015(2) 0.13820(2) 0.76621(2) 0.01973(8) Uani 1 1 d . . . . .
Si3 Si 0.54855(5) 0.24211(3) 0.79743(4) 0.02274(14) Uani 1 1 d . . . . .
Si4 Si 0.45358(5) 0.12637(3) 0.69452(5) 0.02991(16) Uani 1 1 d . . . . .
Si2 Si 0.84344(6) 0.19171(3) 0.62075(5) 0.03138(17) Uani 1 1 d . . . . .
Si1 Si 0.94073(5) 0.22325(3) 0.81419(5) 0.02946(16) Uani 1 1 d . . . . .
N2 N 0.68195(14) 0.02517(8) 0.88478(12) 0.0210(4) Uani 1 1 d . . . . .
N1 N 0.80927(15) -0.00181(8) 0.81084(13) 0.0238(4) Uani 1 1 d . . . . .
N3 N 0.55567(16) 0.07775(9) 1.07008(14) 0.0312(5) Uani 1 1 d . . . . .
N5 N 0.56482(14) 0.16727(8) 0.75573(13) 0.0226(4) Uani 1 1 d . . . . .
N4 N 0.84289(15) 0.18633(8) 0.73420(13) 0.0255(4) Uani 1 1 d . . . . .
C10 C 0.74287(17) 0.04851(10) 0.82454(15) 0.0201(5) Uani 1 1 d . . . . .
C12 C 0.7085(2) -0.03728(10) 0.90726(16) 0.0288(5) Uani 1 1 d . . . . .
H12A H 0.676502 -0.063137 0.947597 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7885(2) -0.05437(10) 0.86101(17) 0.0308(6) Uani 1 1 d . . . . .
H11A H 0.824119 -0.094743 0.862348 0.037 Uiso 1 1 calc R U . . .
C1 C 0.89606(18) -0.00439(9) 0.75569(16) 0.0228(5) Uani 1 1 d . . . . .
C6 C 0.86960(19) -0.02701(10) 0.66754(16) 0.0256(5) Uani 1 1 d . . . . .
C9 C 0.7516(2) -0.04443(12) 0.62352(18) 0.0373(6) Uani 1 1 d . . . . .
H9A H 0.708949 -0.057564 0.669721 0.056 Uiso 1 1 calc R U . . .
H9B H 0.753922 -0.079563 0.581247 0.056 Uiso 1 1 calc R U . . .
H9C H 0.715167 -0.007469 0.590994 0.056 Uiso 1 1 calc R U . . .
C5 C 0.9578(2) -0.03518(11) 0.62070(16) 0.0288(5) Uani 1 1 d . . . . .
H5A H 0.941859 -0.050806 0.560745 0.035 Uiso 1 1 calc R U . . .
C4 C 1.0680(2) -0.02124(11) 0.65874(17) 0.0300(6) Uani 1 1 d . . . . .
C8 C 1.1624(2) -0.02978(15) 0.60624(19) 0.0476(7) Uani 1 1 d . . . . .
H8A H 1.223491 -0.054051 0.642501 0.071 Uiso 1 1 calc R U . . .
H8B H 1.190434 0.012035 0.591932 0.071 Uiso 1 1 calc R U . . .
H8C H 1.134349 -0.052867 0.550327 0.071 Uiso 1 1 calc R U . . .
C3 C 1.0900(2) 0.00051(11) 0.74610(17) 0.0297(6) Uani 1 1 d . . . . .
H3A H 1.165365 0.010272 0.772644 0.036 Uiso 1 1 calc R U . . .
C2 C 1.00641(19) 0.00871(10) 0.79681(16) 0.0263(5) Uani 1 1 d . . . . .
C7 C 1.0378(2) 0.02826(14) 0.89385(18) 0.0427(7) Uani 1 1 d . . . . .
H7A H 1.093205 0.062681 0.899419 0.064 Uiso 1 1 calc R U . . .
H7B H 1.069878 -0.008265 0.929920 0.064 Uiso 1 1 calc R U . . .
H7C H 0.970612 0.043088 0.915436 0.064 Uiso 1 1 calc R U . . .
C13 C 0.59685(17) 0.06027(11) 0.92287(15) 0.0238(5) Uani 1 1 d . . . . .
H13A H 0.529003 0.033352 0.918827 0.029 Uiso 1 1 calc R U . . .
H13B H 0.575497 0.098865 0.886159 0.029 Uiso 1 1 calc R U . . .
C14 C 0.63510(18) 0.07981(10) 1.01921(16) 0.0228(5) Uani 1 1 d . . . . .
C18 C 0.5833(2) 0.09903(12) 1.15492(19) 0.0405(7) Uani 1 1 d . . . . .
H18A H 0.527699 0.097249 1.191867 0.049 Uiso 1 1 calc R U . . .
C17 C 0.6871(2) 0.12328(12) 1.19190(19) 0.0401(7) Uani 1 1 d . . . . .
H17A H 0.702290 0.138728 1.251964 0.048 Uiso 1 1 calc R U . . .
C16 C 0.7682(2) 0.12432(12) 1.1386(2) 0.0419(7) Uani 1 1 d . . . . .
H16A H 0.841303 0.140034 1.161781 0.050 Uiso 1 1 calc R U . . .
C15 C 0.7422(2) 0.10238(12) 1.05150(18) 0.0346(6) Uani 1 1 d . . . . .
H15A H 0.797226 0.102713 1.013941 0.042 Uiso 1 1 calc R U . . .
C27 C 0.40288(19) 0.26108(12) 0.81648(18) 0.0320(6) Uani 1 1 d . . . . .
H27A H 0.383656 0.232895 0.863097 0.048 Uiso 1 1 calc R U . . .
H27B H 0.349113 0.254768 0.760361 0.048 Uiso 1 1 calc R U . . .
H27C H 0.399941 0.305454 0.835894 0.048 Uiso 1 1 calc R U . . .
C25 C 0.6391(2) 0.25403(13) 0.91016(18) 0.0382(6) Uani 1 1 d . . . . .
H25A H 0.717611 0.245597 0.906014 0.057 Uiso 1 1 calc R U . . .
H25B H 0.615501 0.224754 0.953672 0.057 Uiso 1 1 calc R U . . .
H25C H 0.631690 0.298005 0.929924 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5853(2) 0.30490(11) 0.71962(17) 0.0339(6) Uani 1 1 d . . . . .
H26A H 0.664061 0.300138 0.713478 0.051 Uiso 1 1 calc R U . . .
H26B H 0.573980 0.347072 0.744222 0.051 Uiso 1 1 calc R U . . .
H26C H 0.537022 0.300330 0.660474 0.051 Uiso 1 1 calc R U . . .
C28 C 0.4988(2) 0.04954(13) 0.6487(2) 0.0468(8) Uani 1 1 d . . . . .
H28A H 0.536126 0.022892 0.698459 0.070 Uiso 1 1 calc R U . . .
H28B H 0.550964 0.058461 0.607694 0.070 Uiso 1 1 calc R U . . .
H28C H 0.432775 0.027157 0.616022 0.070 Uiso 1 1 calc R U . . .
C29 C 0.3462(2) 0.10281(13) 0.7639(2) 0.0447(7) Uani 1 1 d . . . . .
H29A H 0.370081 0.063469 0.796663 0.067 Uiso 1 1 calc R U . . .
H29B H 0.273607 0.095883 0.724306 0.067 Uiso 1 1 calc R U . . .
H29C H 0.338787 0.136785 0.806865 0.067 Uiso 1 1 calc R U . . .
C30 C 0.3777(2) 0.17211(14) 0.59549(19) 0.0499(8) Uani 1 1 d . . . . .
H30A H 0.428078 0.179220 0.552496 0.075 Uiso 1 1 calc R U . . .
H30B H 0.353260 0.213209 0.615853 0.075 Uiso 1 1 calc R U . . .
H30C H 0.311955 0.147840 0.566313 0.075 Uiso 1 1 calc R U . . .
C22 C 0.9654(2) 0.15053(13) 0.5849(2) 0.0475(7) Uani 1 1 d . . . . .
H22A H 1.035153 0.172478 0.610910 0.071 Uiso 1 1 calc R U . . .
H22B H 0.955998 0.151254 0.519085 0.071 Uiso 1 1 calc R U . . .
H22C H 0.968821 0.106311 0.605852 0.071 Uiso 1 1 calc R U . . .
C23 C 0.8447(3) 0.27575(13) 0.5796(2) 0.0541(9) Uani 1 1 d . . . . .
H23A H 0.915107 0.296375 0.607394 0.081 Uiso 1 1 calc R U . . .
H23B H 0.781156 0.299041 0.595813 0.081 Uiso 1 1 calc R U . . .
H23C H 0.838639 0.275816 0.514032 0.081 Uiso 1 1 calc R U . . .
C24 C 0.7144(2) 0.15373(15) 0.5558(2) 0.0535(8) Uani 1 1 d . . . . .
H24A H 0.647752 0.174978 0.570116 0.080 Uiso 1 1 calc R U . . .
H24B H 0.712976 0.108602 0.571948 0.080 Uiso 1 1 calc R U . . .
H24C H 0.714742 0.157682 0.491225 0.080 Uiso 1 1 calc R U . . .
C20 C 1.0877(2) 0.21403(16) 0.7930(2) 0.0561(9) Uani 1 1 d . . . . .
H20A H 1.103937 0.168785 0.786216 0.084 Uiso 1 1 calc R U . . .
H20B H 1.140607 0.231647 0.843904 0.084 Uiso 1 1 calc R U . . .
H20C H 1.095312 0.236841 0.737885 0.084 Uiso 1 1 calc R U . . .
C19 C 0.9418(2) 0.19068(13) 0.92982(18) 0.0417(7) Uani 1 1 d . . . . .
H19A H 0.945754 0.144120 0.928212 0.063 Uiso 1 1 calc R U . . .
H19B H 0.872914 0.203618 0.950489 0.063 Uiso 1 1 calc R U . . .
H19C H 1.007153 0.207285 0.971218 0.063 Uiso 1 1 calc R U . . .
C21 C 0.9152(2) 0.31108(12) 0.82218(19) 0.0426(7) Uani 1 1 d . . . . .
H21A H 0.907696 0.330262 0.762271 0.064 Uiso 1 1 calc R U . . .
H21B H 0.978563 0.330681 0.862536 0.064 Uiso 1 1 calc R U . . .
H21C H 0.846037 0.318131 0.845905 0.064 Uiso 1 1 calc R U . . .


_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 N4 1.9300(18) . ?
Co1 N5 1.9562(17) . ?
Co1 C10 2.077(2) . ?
Si3 N5 1.7184(19) . ?
Si3 C25 1.868(3) . ?
Si3 C26 1.873(2) . ?
Si3 C27 1.880(2) . ?
Si4 N5 1.7195(19) . ?
Si4 C30 1.873(3) . ?
Si4 C28 1.876(3) . ?
Si4 C29 1.878(3) . ?
Si2 N4 1.719(2) . ?
Si2 C24 1.867(3) . ?
Si2 C23 1.873(3) . ?
Si2 C22 1.874(3) . ?
Si1 N4 1.717(2) . ?
Si1 C20 1.874(3) . ?
Si1 C19 1.874(3) . ?
Si1 C21 1.878(3) . ?
N2 C10 1.362(3) . ?
N2 C12 1.379(3) . ?
N2 C13 1.467(3) . ?
N1 C10 1.366(3) . ?
N1 C11 1.388(3) . ?
N1 C1 1.456(3) . ?
N3 C14 1.336(3) . ?
N3 C18 1.342(3) . ?
C12 C11 1.342(3) . ?
C12 H12A 0.9500 . ?
C11 H11A 0.9500 . ?
C1 C2 1.395(3) . ?
C1 C6 1.396(3) . ?
C6 C5 1.395(3) . ?
C6 C9 1.508(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 C4 1.384(3) . ?
C5 H5A 0.9500 . ?
C4 C3 1.377(3) . ?
C4 C8 1.516(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 C2 1.387(3) . ?
C3 H3A 0.9500 . ?
C2 C7 1.504(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C13 C14 1.503(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.384(3) . ?
C18 C17 1.378(4) . ?
C18 H18A 0.9500 . ?
C17 C16 1.378(4) . ?
C17 H17A 0.9500 . ?
C16 C15 1.377(4) . ?
C16 H16A 0.9500 . ?
C15 H15A 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
N4 Co1 N5 126.06(8) . . ?
N4 Co1 C10 122.19(8) . . ?
N5 Co1 C10 111.66(8) . . ?
N5 Si3 C25 111.70(11) . . ?
N5 Si3 C26 110.99(10) . . ?
C25 Si3 C26 108.12(12) . . ?
N5 Si3 C27 115.03(10) . . ?
C25 Si3 C27 104.11(12) . . ?
C26 Si3 C27 106.42(11) . . ?
N5 Si4 C30 113.36(12) . . ?
N5 Si4 C28 112.09(10) . . ?
C30 Si4 C28 106.27(14) . . ?
N5 Si4 C29 112.67(11) . . ?
C30 Si4 C29 106.97(13) . . ?
C28 Si4 C29 104.87(13) . . ?
N4 Si2 C24 110.01(12) . . ?
N4 Si2 C23 113.26(11) . . ?
C24 Si2 C23 106.55(15) . . ?
N4 Si2 C22 113.80(12) . . ?
C24 Si2 C22 106.18(14) . . ?
C23 Si2 C22 106.54(13) . . ?
N4 Si1 C20 112.86(12) . . ?
N4 Si1 C19 112.25(11) . . ?
C20 Si1 C19 105.97(14) . . ?
N4 Si1 C21 112.87(11) . . ?
C20 Si1 C21 106.55(14) . . ?
C19 Si1 C21 105.79(13) . . ?
C10 N2 C12 112.13(18) . . ?
C10 N2 C13 125.80(18) . . ?
C12 N2 C13 122.07(18) . . ?
C10 N1 C11 111.29(18) . . ?
C10 N1 C1 128.40(17) . . ?
C11 N1 C1 120.27(17) . . ?
C14 N3 C18 117.3(2) . . ?
Si3 N5 Si4 121.59(10) . . ?
Si3 N5 Co1 115.36(9) . . ?
Si4 N5 Co1 122.37(10) . . ?
Si1 N4 Si2 123.07(11) . . ?
Si1 N4 Co1 121.64(11) . . ?
Si2 N4 Co1 115.25(10) . . ?
N2 C10 N1 103.14(17) . . ?
N2 C10 Co1 124.32(15) . . ?
N1 C10 Co1 132.36(15) . . ?
C11 C12 N2 106.5(2) . . ?
C11 C12 H12A 126.7 . . ?
N2 C12 H12A 126.7 . . ?
C12 C11 N1 106.9(2) . . ?
C12 C11 H11A 126.5 . . ?
N1 C11 H11A 126.5 . . ?
C2 C1 C6 121.9(2) . . ?
C2 C1 N1 118.0(2) . . ?
C6 C1 N1 119.6(2) . . ?
C5 C6 C1 117.5(2) . . ?
C5 C6 C9 119.9(2) . . ?
C1 C6 C9 122.6(2) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C5 C6 122.1(2) . . ?
C4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
C3 C4 C5 118.3(2) . . ?
C3 C4 C8 120.5(2) . . ?
C5 C4 C8 121.2(2) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C3 C2 122.5(2) . . ?
C4 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C3 C2 C1 117.7(2) . . ?
C3 C2 C7 119.5(2) . . ?
C1 C2 C7 122.7(2) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C13 C14 113.72(18) . . ?
N2 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N2 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N3 C14 C15 122.3(2) . . ?
N3 C14 C13 114.89(19) . . ?
C15 C14 C13 122.7(2) . . ?
N3 C18 C17 124.2(2) . . ?
N3 C18 H18A 117.9 . . ?
C17 C18 H18A 117.9 . . ?
C18 C17 C16 117.6(3) . . ?
C18 C17 H17A 121.2 . . ?
C16 C17 H17A 121.2 . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C16 C15 C14 119.3(2) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 Si3 N5 Si4 143.60(13) . . . . ?
C26 Si3 N5 Si4 -95.66(14) . . . . ?
C27 Si3 N5 Si4 25.21(17) . . . . ?
C25 Si3 N5 Co1 -45.62(15) . . . . ?
C26 Si3 N5 Co1 75.11(13) . . . . ?
C27 Si3 N5 Co1 -164.01(11) . . . . ?
C30 Si4 N5 Si3 54.29(17) . . . . ?
C28 Si4 N5 Si3 174.60(14) . . . . ?
C29 Si4 N5 Si3 -67.38(16) . . . . ?
C30 Si4 N5 Co1 -115.84(14) . . . . ?
C28 Si4 N5 Co1 4.47(17) . . . . ?
C29 Si4 N5 Co1 122.50(13) . . . . ?
C20 Si1 N4 Si2 -44.53(18) . . . . ?
C19 Si1 N4 Si2 -164.20(13) . . . . ?
C21 Si1 N4 Si2 76.35(16) . . . . ?
C20 Si1 N4 Co1 137.98(14) . . . . ?
C19 Si1 N4 Co1 18.31(16) . . . . ?
C21 Si1 N4 Co1 -101.14(14) . . . . ?
C24 Si2 N4 Si1 -172.99(14) . . . . ?
C23 Si2 N4 Si1 -53.88(18) . . . . ?
C22 Si2 N4 Si1 68.01(16) . . . . ?
C24 Si2 N4 Co1 4.65(16) . . . . ?
C23 Si2 N4 Co1 123.76(14) . . . . ?
C22 Si2 N4 Co1 -114.35(13) . . . . ?
C12 N2 C10 N1 -0.5(2) . . . . ?
C13 N2 C10 N1 179.84(19) . . . . ?
C12 N2 C10 Co1 175.27(16) . . . . ?
C13 N2 C10 Co1 -4.4(3) . . . . ?
C11 N1 C10 N2 0.4(2) . . . . ?
C1 N1 C10 N2 -177.0(2) . . . . ?
C11 N1 C10 Co1 -174.81(18) . . . . ?
C1 N1 C10 Co1 7.7(3) . . . . ?
C10 N2 C12 C11 0.3(3) . . . . ?
C13 N2 C12 C11 -179.9(2) . . . . ?
N2 C12 C11 N1 -0.1(3) . . . . ?
C10 N1 C11 C12 -0.2(3) . . . . ?
C1 N1 C11 C12 177.5(2) . . . . ?
C10 N1 C1 C2 92.5(3) . . . . ?
C11 N1 C1 C2 -84.8(3) . . . . ?
C10 N1 C1 C6 -95.2(3) . . . . ?
C11 N1 C1 C6 87.6(3) . . . . ?
C2 C1 C6 C5 -1.1(3) . . . . ?
N1 C1 C6 C5 -173.13(19) . . . . ?
C2 C1 C6 C9 177.0(2) . . . . ?
N1 C1 C6 C9 4.9(3) . . . . ?
C1 C6 C5 C4 -0.4(3) . . . . ?
C9 C6 C5 C4 -178.6(2) . . . . ?
C6 C5 C4 C3 0.9(3) . . . . ?
C6 C5 C4 C8 -179.3(2) . . . . ?
C5 C4 C3 C2 0.1(4) . . . . ?
C8 C4 C3 C2 -179.6(2) . . . . ?
C4 C3 C2 C1 -1.6(3) . . . . ?
C4 C3 C2 C7 175.7(2) . . . . ?
C6 C1 C2 C3 2.1(3) . . . . ?
N1 C1 C2 C3 174.22(19) . . . . ?
C6 C1 C2 C7 -175.1(2) . . . . ?
N1 C1 C2 C7 -3.0(3) . . . . ?
C10 N2 C13 C14 -106.0(2) . . . . ?
C12 N2 C13 C14 74.3(3) . . . . ?
C18 N3 C14 C15 0.4(3) . . . . ?
C18 N3 C14 C13 -175.4(2) . . . . ?
N2 C13 C14 N3 -143.80(19) . . . . ?
N2 C13 C14 C15 40.4(3) . . . . ?
C14 N3 C18 C17 0.8(4) . . . . ?
N3 C18 C17 C16 -1.5(4) . . . . ?
C18 C17 C16 C15 1.0(4) . . . . ?
C17 C16 C15 C14 0.1(4) . . . . ?
N3 C14 C15 C16 -0.8(4) . . . . ?
C13 C14 C15 C16 174.6(2) . . . . ?

_refine_diff_density_max         0.341
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_wl54-1
_database_code_depnum_ccdc_archive 'CCDC 1830459'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H46 Fe N4 Si2'
_chemical_formula_weight         610.77

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+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                   19.7886(13)
_cell_length_b                   17.2735(11)
_cell_length_c                   19.8837(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6796.6(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    110216
_cell_measurement_theta_min      1.870
_cell_measurement_theta_max      27.542

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   0.5746
_exptl_transmission_factor_max   0.6687
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.541
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110216
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_av_R_equivalents  0.1276
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.870
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7820
_reflns_number_gt                4787
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+4.7074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7820
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Fe1 Fe 0.02217(2) 0.21779(2) 0.40057(2) 0.02203(10) Uani 1 1 d . . . . .
Si1 Si -0.00125(4) 0.14137(5) 0.26310(4) 0.0376(2) Uani 1 1 d . . . . .
C1 C -0.13578(12) 0.31990(15) 0.45114(13) 0.0256(6) Uani 1 1 d . . . . .
N1 N -0.11042(10) 0.25364(13) 0.48718(10) 0.0264(5) Uani 1 1 d . . . . .
Si2 Si 0.01245(4) 0.31850(5) 0.27275(4) 0.0340(2) Uani 1 1 d . . . . .
N2 N -0.05066(10) 0.15595(12) 0.51888(10) 0.0237(5) Uani 1 1 d . . . . .
C2 C -0.18379(13) 0.30740(16) 0.40081(14) 0.0322(6) Uani 1 1 d . . . . .
N3 N 0.08721(10) 0.16005(11) 0.45909(10) 0.0212(5) Uani 1 1 d . . . . .
C3 C -0.21119(14) 0.37206(17) 0.36943(14) 0.0365(7) Uani 1 1 d . . . . .
H3A H -0.244964 0.364915 0.336047 0.044 Uiso 1 1 calc R U . . .
N4 N 0.01319(10) 0.22646(13) 0.30446(10) 0.0292(5) Uani 1 1 d . . . . .
C4 C -0.19077(14) 0.44682(17) 0.38530(13) 0.0342(7) Uani 1 1 d . . . . .
C5 C -0.14213(14) 0.45611(16) 0.43471(14) 0.0328(7) Uani 1 1 d . . . . .
H5A H -0.127154 0.506881 0.445451 0.039 Uiso 1 1 calc R U . . .
C6 C -0.11444(13) 0.39356(16) 0.46916(13) 0.0296(6) Uani 1 1 d . . . . .
C7 C -0.20515(16) 0.22679(17) 0.38157(16) 0.0468(8) Uani 1 1 d . . . . .
H7A H -0.243749 0.229515 0.350781 0.070 Uiso 1 1 calc R U . . .
H7B H -0.218117 0.198057 0.422057 0.070 Uiso 1 1 calc R U . . .
H7C H -0.167487 0.200295 0.359327 0.070 Uiso 1 1 calc R U . . .
C8 C -0.22158(18) 0.51547(18) 0.34979(16) 0.0500(9) Uani 1 1 d . . . . .
H8A H -0.268300 0.503412 0.337235 0.075 Uiso 1 1 calc R U . . .
H8B H -0.195376 0.527156 0.309214 0.075 Uiso 1 1 calc R U . . .
H8C H -0.221075 0.560433 0.379840 0.075 Uiso 1 1 calc R U . . .
C9 C -0.06362(15) 0.40632(18) 0.52494(16) 0.0437(8) Uani 1 1 d . . . . .
H9A H -0.061545 0.461567 0.535956 0.066 Uiso 1 1 calc R U . . .
H9B H -0.018983 0.388612 0.510135 0.066 Uiso 1 1 calc R U . . .
H9C H -0.077412 0.377035 0.564863 0.066 Uiso 1 1 calc R U . . .
C10 C -0.05187(12) 0.21530(14) 0.47290(12) 0.0236(5) Uani 1 1 d . . . . .
C11 C -0.14526(14) 0.21878(16) 0.53910(14) 0.0346(7) Uani 1 1 d . . . . .
H11A H -0.187309 0.234933 0.557376 0.041 Uiso 1 1 calc R U . . .
C12 C -0.10842(13) 0.15780(17) 0.55879(14) 0.0333(7) Uani 1 1 d . . . . .
H12A H -0.119650 0.122352 0.593571 0.040 Uiso 1 1 calc R U . . .
C13 C 0.00002(13) 0.09962(15) 0.52748(13) 0.0268(6) Uani 1 1 d . . . . .
H13A H -0.011595 0.055666 0.553770 0.032 Uiso 1 1 calc R U . . .
C14 C 0.06388(12) 0.10145(14) 0.50215(12) 0.0233(6) Uani 1 1 d . . . . .
C15 C 0.11043(13) 0.04018(15) 0.52003(13) 0.0293(6) Uani 1 1 d . . . . .
H15A H 0.094456 -0.003428 0.544425 0.035 Uiso 1 1 calc R U . . .
C16 C 0.17576(13) 0.04417(15) 0.50264(13) 0.0304(6) Uani 1 1 d . . . . .
H16A H 0.205560 0.002957 0.513659 0.036 Uiso 1 1 calc R U . . .
C17 C 0.20037(13) 0.11002(15) 0.46773(13) 0.0297(6) Uani 1 1 d . . . . .
H17A H 0.247226 0.115417 0.458455 0.036 Uiso 1 1 calc R U . . .
C18 C 0.15590(12) 0.16504(14) 0.44787(12) 0.0222(5) Uani 1 1 d . . . . .
C19 C 0.17852(11) 0.23903(15) 0.41634(12) 0.0230(6) Uani 1 1 d . . . . .
C20 C 0.20855(12) 0.24031(15) 0.35234(13) 0.0262(6) Uani 1 1 d . . . . .
C21 C 0.23330(13) 0.31026(16) 0.32784(14) 0.0305(6) Uani 1 1 d . . . . .
H21A H 0.254296 0.310988 0.284875 0.037 Uiso 1 1 calc R U . . .
C22 C 0.22856(13) 0.37847(16) 0.36341(14) 0.0318(7) Uani 1 1 d . . . . .
C23 C 0.19781(13) 0.37610(16) 0.42677(15) 0.0322(6) Uani 1 1 d . . . . .
H23A H 0.194136 0.422508 0.452146 0.039 Uiso 1 1 calc R U . . .
C24 C 0.17254(12) 0.30777(15) 0.45353(13) 0.0262(6) Uani 1 1 d . . . . .
C25 C 0.21475(15) 0.16870(17) 0.30977(14) 0.0374(7) Uani 1 1 d . . . . .
H25A H 0.177616 0.133173 0.320329 0.056 Uiso 1 1 calc R U . . .
H25B H 0.257999 0.143250 0.319133 0.056 Uiso 1 1 calc R U . . .
H25C H 0.212664 0.182994 0.262124 0.056 Uiso 1 1 calc R U . . .
C26 C 0.25510(17) 0.45382(17) 0.33540(17) 0.0492(8) Uani 1 1 d . . . . .
H26A H 0.274352 0.484860 0.371932 0.074 Uiso 1 1 calc R U . . .
H26B H 0.218026 0.482464 0.314216 0.074 Uiso 1 1 calc R U . . .
H26C H 0.290145 0.443030 0.301859 0.074 Uiso 1 1 calc R U . . .
C27 C 0.14001(15) 0.30873(17) 0.52233(14) 0.0373(7) Uani 1 1 d . . . . .
H27A H 0.151965 0.261284 0.546587 0.056 Uiso 1 1 calc R U . . .
H27B H 0.090799 0.311733 0.517406 0.056 Uiso 1 1 calc R U . . .
H27C H 0.156165 0.353799 0.547578 0.056 Uiso 1 1 calc R U . . .
C28 C 0.0176(2) 0.0589(2) 0.32124(19) 0.0794(13) Uani 1 1 d . . . . .
H28A H 0.009581 0.009769 0.297884 0.119 Uiso 1 1 calc R U . . .
H28B H -0.011754 0.062116 0.360804 0.119 Uiso 1 1 calc R U . . .
H28C H 0.065006 0.061534 0.335472 0.119 Uiso 1 1 calc R U . . .
C29 C 0.05155(18) 0.1285(2) 0.18647(18) 0.0672(11) Uani 1 1 d . . . . .
H29A H 0.045161 0.076109 0.168681 0.101 Uiso 1 1 calc R U . . .
H29B H 0.099234 0.136183 0.197977 0.101 Uiso 1 1 calc R U . . .
H29C H 0.038054 0.166472 0.152390 0.101 Uiso 1 1 calc R U . . .
C30 C -0.09052(17) 0.1283(3) 0.2345(2) 0.0787(14) Uani 1 1 d . . . . .
H30A H -0.094422 0.079843 0.209251 0.118 Uiso 1 1 calc R U . . .
H30B H -0.103485 0.171812 0.205631 0.118 Uiso 1 1 calc R U . . .
H30C H -0.120451 0.126507 0.273775 0.118 Uiso 1 1 calc R U . . .
C31 C 0.07805(18) 0.3351(2) 0.20664(18) 0.0609(10) Uani 1 1 d . . . . .
H31A H 0.080656 0.390557 0.196359 0.091 Uiso 1 1 calc R U . . .
H31B H 0.065871 0.306513 0.165852 0.091 Uiso 1 1 calc R U . . .
H31C H 0.122014 0.317106 0.223045 0.091 Uiso 1 1 calc R U . . .
C32 C 0.02959(16) 0.38759(17) 0.34303(16) 0.0470(8) Uani 1 1 d . . . . .
H32A H 0.027734 0.440785 0.325986 0.070 Uiso 1 1 calc R U . . .
H32B H 0.074551 0.377408 0.361700 0.070 Uiso 1 1 calc R U . . .
H32C H -0.004533 0.380824 0.378266 0.070 Uiso 1 1 calc R U . . .
C33 C -0.07235(16) 0.3443(2) 0.23764(18) 0.0590(10) Uani 1 1 d . . . . .
H33A H -0.072187 0.398550 0.223278 0.089 Uiso 1 1 calc R U . . .
H33B H -0.106972 0.336798 0.272282 0.089 Uiso 1 1 calc R U . . .
H33C H -0.082315 0.310991 0.198982 0.089 Uiso 1 1 calc R U . . .


_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
Fe1 N4 1.925(2) . ?
Fe1 N3 2.001(2) . ?
Fe1 C10 2.053(2) . ?
Si1 N4 1.708(2) . ?
Si1 C29 1.861(3) . ?
Si1 C30 1.869(3) . ?
Si1 C28 1.873(4) . ?
C1 C6 1.388(4) . ?
C1 C2 1.397(4) . ?
C1 N1 1.440(3) . ?
N1 C10 1.364(3) . ?
N1 C11 1.380(3) . ?
Si2 N4 1.710(2) . ?
Si2 C32 1.869(3) . ?
Si2 C31 1.870(3) . ?
Si2 C33 1.871(3) . ?
N2 C10 1.374(3) . ?
N2 C12 1.392(3) . ?
N2 C13 1.408(3) . ?
C2 C3 1.389(4) . ?
C2 C7 1.505(4) . ?
N3 C18 1.380(3) . ?
N3 C14 1.404(3) . ?
C3 C4 1.389(4) . ?
C4 C5 1.385(4) . ?
C4 C8 1.509(4) . ?
C5 C6 1.392(4) . ?
C6 C9 1.513(4) . ?
C11 C12 1.339(4) . ?
C13 C14 1.361(3) . ?
C14 C15 1.447(4) . ?
C15 C16 1.340(4) . ?
C16 C17 1.419(4) . ?
C17 C18 1.354(3) . ?
C18 C19 1.492(3) . ?
C19 C24 1.404(3) . ?
C19 C20 1.405(3) . ?
C20 C21 1.392(4) . ?
C20 C25 1.504(4) . ?
C21 C22 1.378(4) . ?
C22 C23 1.400(4) . ?
C22 C26 1.510(4) . ?
C23 C24 1.388(4) . ?
C24 C27 1.512(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
N4 Fe1 N3 132.48(9) . . ?
N4 Fe1 C10 129.13(9) . . ?
N3 Fe1 C10 92.36(9) . . ?
N4 Si1 C29 113.76(15) . . ?
N4 Si1 C30 114.08(15) . . ?
C29 Si1 C30 105.52(17) . . ?
N4 Si1 C28 108.91(13) . . ?
C29 Si1 C28 107.6(2) . . ?
C30 Si1 C28 106.5(2) . . ?
C6 C1 C2 122.2(2) . . ?
C6 C1 N1 119.6(2) . . ?
C2 C1 N1 118.1(2) . . ?
C10 N1 C11 111.6(2) . . ?
C10 N1 C1 125.3(2) . . ?
C11 N1 C1 123.0(2) . . ?
N4 Si2 C32 108.45(12) . . ?
N4 Si2 C31 113.34(14) . . ?
C32 Si2 C31 107.55(16) . . ?
N4 Si2 C33 111.49(14) . . ?
C32 Si2 C33 106.84(16) . . ?
C31 Si2 C33 108.89(16) . . ?
C10 N2 C12 110.4(2) . . ?
C10 N2 C13 127.5(2) . . ?
C12 N2 C13 122.1(2) . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 C7 121.3(3) . . ?
C1 C2 C7 121.1(3) . . ?
C18 N3 C14 117.9(2) . . ?
C18 N3 Fe1 120.55(16) . . ?
C14 N3 Fe1 120.17(15) . . ?
C2 C3 C4 122.1(3) . . ?
Si1 N4 Si2 128.38(13) . . ?
Si1 N4 Fe1 115.24(12) . . ?
Si2 N4 Fe1 116.04(12) . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 C8 121.5(3) . . ?
C3 C4 C8 120.4(3) . . ?
C4 C5 C6 122.2(3) . . ?
C1 C6 C5 117.7(2) . . ?
C1 C6 C9 121.7(3) . . ?
C5 C6 C9 120.6(3) . . ?
N1 C10 N2 103.8(2) . . ?
N1 C10 Fe1 137.85(19) . . ?
N2 C10 Fe1 117.99(17) . . ?
C12 C11 N1 106.9(2) . . ?
C11 C12 N2 107.3(2) . . ?
C14 C13 N2 126.9(2) . . ?
C13 C14 N3 123.2(2) . . ?
C13 C14 C15 118.9(2) . . ?
N3 C14 C15 117.9(2) . . ?
C16 C15 C14 120.9(2) . . ?
C15 C16 C17 119.9(2) . . ?
C18 C17 C16 118.8(2) . . ?
C17 C18 N3 123.3(2) . . ?
C17 C18 C19 121.9(2) . . ?
N3 C18 C19 114.6(2) . . ?
C24 C19 C20 120.0(2) . . ?
C24 C19 C18 118.5(2) . . ?
C20 C19 C18 121.4(2) . . ?
C21 C20 C19 118.7(2) . . ?
C21 C20 C25 119.2(2) . . ?
C19 C20 C25 122.1(2) . . ?
C22 C21 C20 122.6(2) . . ?
C21 C22 C23 117.8(2) . . ?
C21 C22 C26 121.6(3) . . ?
C23 C22 C26 120.6(3) . . ?
C24 C23 C22 121.8(3) . . ?
C23 C24 C19 119.1(2) . . ?
C23 C24 C27 119.4(2) . . ?
C19 C24 C27 121.5(2) . . ?

_refine_diff_density_max         0.303
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_wl35_sq
_database_code_depnum_ccdc_archive 'CCDC 1830458'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 Co N6'
_chemical_formula_weight         611.64

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   33.543(2)
_cell_length_b                   9.3669(7)
_cell_length_c                   22.9162(18)
_cell_angle_alpha                90
_cell_angle_beta                 113.068(3)
_cell_angle_gamma                90
_cell_volume                     6624.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25031
_cell_measurement_theta_min      1.864
_cell_measurement_theta_max      27.509

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             2568
_exptl_transmission_factor_min   0.6689
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.551
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25031
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.864
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7590
_reflns_number_gt                4095
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+7.7793P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7590
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.1663
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.13536(2) 0.76458(6) 0.21916(2) 0.03149(17) Uani 1 1 d . . . . .
N1 N 0.22052(9) 0.9340(3) 0.26356(13) 0.0340(8) Uani 1 1 d . . . . .
C1 C 0.19166(13) 1.0980(5) 0.32009(18) 0.0433(10) Uani 1 1 d . . . . .
N2 N 0.20746(9) 0.8076(3) 0.17963(12) 0.0283(7) Uani 1 1 d . . . . .
C2 C 0.18946(13) 1.1402(5) 0.3772(2) 0.0513(12) Uani 1 1 d . . . . .
H2A H 0.172009 1.219725 0.377699 0.062 Uiso 1 1 calc R U . . .
N3 N 0.13380(9) 0.6097(3) 0.16011(13) 0.0302(7) Uani 1 1 d . . . . .
C3 C 0.21231(14) 1.0680(6) 0.43326(19) 0.0528(13) Uani 1 1 d . . . . .
N4 N 0.0611(3) 0.9607(8) 0.1354(4) 0.0397(12) Uiso 0.5 1 d . . P A 1
N4A N 0.0549(3) 0.9189(8) 0.1256(4) 0.0397(12) Uiso 0.5 1 d . . P B 2
C4 C 0.23745(13) 0.9531(5) 0.43248(18) 0.0484(11) Uani 1 1 d . . . . .
H4A H 0.252726 0.903385 0.470950 0.058 Uiso 1 1 calc R U . . .
C5 C 0.24132(12) 0.9070(5) 0.37748(17) 0.0388(10) Uani 1 1 d . . . . .
N5 N 0.0728(3) 0.9694(8) 0.2350(4) 0.0445(13) Uiso 0.5 1 d . . P A 1
N5A N 0.0638(3) 0.9242(8) 0.2242(4) 0.0445(13) Uiso 0.5 1 d . . P B 2
N6 N 0.13209(10) 0.7222(4) 0.30135(14) 0.0409(8) Uani 1 1 d . . . . .
C6 C 0.21794(12) 0.9827(4) 0.32178(17) 0.0366(10) Uani 1 1 d . . . . .
C7 C 0.16498(14) 1.1742(5) 0.2591(2) 0.0564(12) Uani 1 1 d . . . . .
H7A H 0.155251 1.266377 0.268928 0.085 Uiso 1 1 calc R U . . .
H7B H 0.139728 1.115782 0.234515 0.085 Uiso 1 1 calc R U . . .
H7C H 0.182666 1.189835 0.234302 0.085 Uiso 1 1 calc R U . . .
C8 C 0.20909(17) 1.1135(7) 0.4949(2) 0.0767(17) Uani 1 1 d . . . . .
H8A H 0.190488 1.197998 0.487319 0.115 Uiso 1 1 calc R U . . .
H8B H 0.238060 1.136389 0.526363 0.115 Uiso 1 1 calc R U . . .
H8C H 0.196644 1.035585 0.510875 0.115 Uiso 1 1 calc R U . . .
C9 C 0.26843(13) 0.7803(5) 0.37663(18) 0.0488(11) Uani 1 1 d . . . . .
H9A H 0.277212 0.729215 0.417055 0.073 Uiso 1 1 calc R U . . .
H9B H 0.294273 0.812596 0.370384 0.073 Uiso 1 1 calc R U . . .
H9C H 0.251524 0.716382 0.341886 0.073 Uiso 1 1 calc R U . . .
C10 C 0.19129(11) 0.8388(4) 0.22417(15) 0.0297(8) Uani 1 1 d . . . . .
C11 C 0.25369(12) 0.9619(5) 0.24376(17) 0.0422(10) Uani 1 1 d . . . . .
H11A H 0.277585 1.024274 0.263287 0.051 Uiso 1 1 calc R U . . .
C12 C 0.24533(11) 0.8831(4) 0.19131(16) 0.0354(9) Uani 1 1 d . . . . .
H12A H 0.262376 0.879701 0.166594 0.042 Uiso 1 1 calc R U . . .
C13 C 0.18940(11) 0.7100(4) 0.12884(15) 0.0298(9) Uani 1 1 d . . . . .
H13A H 0.201967 0.707635 0.098210 0.036 Uiso 1 1 calc R U . . .
C14 C 0.15570(11) 0.6190(4) 0.11962(15) 0.0285(8) Uani 1 1 d . . . . .
C15 C 0.14165(12) 0.5272(4) 0.06481(16) 0.0341(9) Uani 1 1 d . . . . .
H15A H 0.155133 0.534970 0.035411 0.041 Uiso 1 1 calc R U . . .
C16 C 0.10996(12) 0.4310(4) 0.05435(18) 0.0416(10) Uani 1 1 d . . . . .
H16A H 0.101442 0.371124 0.018034 0.050 Uiso 1 1 calc R U . . .
C17 C 0.08928(12) 0.4186(5) 0.09703(19) 0.0446(11) Uani 1 1 d . . . . .
H17A H 0.067186 0.349788 0.090905 0.054 Uiso 1 1 calc R U . . .
C18 C 0.10223(12) 0.5088(5) 0.14715(18) 0.0416(10) Uani 1 1 d . . . . .
H18A H 0.088102 0.501113 0.175741 0.050 Uiso 1 1 calc R U . . .
C19 C 0.0594(3) 0.9017(11) 0.0790(5) 0.0374(14) Uiso 0.5 1 d . . P A 1
C20 C 0.0867(3) 0.9376(13) 0.0561(5) 0.0363(14) Uiso 0.5 1 d . . P A 1
C21 C 0.0878(4) 0.8620(12) -0.0050(5) 0.0430(15) Uiso 0.5 1 d . . P A 1
H21A H 0.108593 0.888469 -0.021760 0.052 Uiso 0.5 1 calc R U P A 1
C22 C 0.0610(4) 0.7676(13) -0.0301(5) 0.0455(16) Uiso 0.5 1 d . . P A 1
C23 C 0.0313(3) 0.7231(12) -0.0067(5) 0.0468(16) Uiso 0.5 1 d . . P A 1
H23A H 0.011922 0.646704 -0.025741 0.056 Uiso 0.5 1 calc R U P A 1
C24 C 0.0307(3) 0.7959(11) 0.0475(4) 0.0426(15) Uiso 0.5 1 d . . P A 1
C25 C 0.1257(5) 1.0579(17) 0.0911(7) 0.0526(17) Uiso 0.5 1 d . . P A 1
H25A H 0.140536 1.080662 0.062986 0.079 Uiso 0.5 1 calc R U P A 1
H25B H 0.146618 1.018491 0.131003 0.079 Uiso 0.5 1 calc R U P A 1
H25C H 0.112827 1.144907 0.099961 0.079 Uiso 0.5 1 calc R U P A 1
C26 C -0.0033(4) 0.7479(14) 0.0709(6) 0.073(2) Uiso 0.5 1 d . . P A 1
H26A H -0.011771 0.649440 0.057222 0.109 Uiso 0.5 1 calc R U P A 1
H26B H -0.028686 0.810319 0.053327 0.109 Uiso 0.5 1 calc R U P A 1
H26C H 0.008468 0.752787 0.117301 0.109 Uiso 0.5 1 calc R U P A 1
C27 C 0.0629(4) 0.6856(14) -0.0895(6) 0.065(2) Uiso 0.5 1 d . . P A 1
H27A H 0.033440 0.674241 -0.121803 0.098 Uiso 0.5 1 calc R U P A 1
H27B H 0.075973 0.591380 -0.076224 0.098 Uiso 0.5 1 calc R U P A 1
H27C H 0.080343 0.740555 -0.107248 0.098 Uiso 0.5 1 calc R U P A 1
C28 C 0.0856(4) 0.9023(11) 0.1918(5) 0.0359(13) Uiso 0.5 1 d . . P A 1
C29 C 0.0335(3) 1.0620(11) 0.1440(5) 0.0565(18) Uiso 0.5 1 d . . P A 1
H29A H 0.012447 1.116224 0.111351 0.068 Uiso 0.5 1 calc R U P A 1
C30 C 0.0412(3) 1.0703(12) 0.2051(5) 0.062(2) Uiso 0.5 1 d . . P A 1
H30A H 0.027781 1.132946 0.224544 0.074 Uiso 0.5 1 calc R U P A 1
C31 C 0.0878(3) 0.9396(11) 0.2999(5) 0.0461(16) Uiso 0.5 1 d . . P A 1
H31A H 0.081920 1.006948 0.326534 0.055 Uiso 0.5 1 calc R U P A 1
C19A C 0.0596(4) 0.8720(12) 0.0671(5) 0.0374(14) Uiso 0.5 1 d . . P B 2
C20A C 0.0934(3) 0.9382(13) 0.0477(5) 0.0363(14) Uiso 0.5 1 d . . P B 2
C21A C 0.0956(4) 0.8912(12) 0.0005(5) 0.0430(15) Uiso 0.5 1 d . . P B 2
H21B H 0.115721 0.935897 -0.013498 0.052 Uiso 0.5 1 calc R U P B 2
C22A C 0.0697(3) 0.7677(13) -0.0393(5) 0.0455(16) Uiso 0.5 1 d . . P B 2
C23A C 0.0395(4) 0.7157(12) -0.0193(5) 0.0468(16) Uiso 0.5 1 d . . P B 2
H23B H 0.021561 0.641231 -0.044152 0.056 Uiso 0.5 1 calc R U P B 2
C24A C 0.0317(3) 0.7585(11) 0.0328(5) 0.0426(15) Uiso 0.5 1 d . . P B 2
C25A C 0.1182(5) 1.0437(17) 0.0823(7) 0.0526(17) Uiso 0.5 1 d . . P B 2
H25D H 0.102569 1.095360 0.103945 0.079 Uiso 0.5 1 calc R U P B 2
H25E H 0.125311 1.109416 0.054491 0.079 Uiso 0.5 1 calc R U P B 2
H25F H 0.144988 1.003681 0.113805 0.079 Uiso 0.5 1 calc R U P B 2
C26A C -0.0001(4) 0.6961(13) 0.0580(6) 0.073(2) Uiso 0.5 1 d . . P B 2
H26D H 0.015671 0.660620 0.101238 0.109 Uiso 0.5 1 calc R U P B 2
H26E H -0.016005 0.617289 0.030694 0.109 Uiso 0.5 1 calc R U P B 2
H26F H -0.020625 0.770250 0.058524 0.109 Uiso 0.5 1 calc R U P B 2
C27A C 0.0756(4) 0.7128(14) -0.0953(6) 0.065(2) Uiso 0.5 1 d . . P B 2
H27D H 0.101483 0.755886 -0.097819 0.098 Uiso 0.5 1 calc R U P B 2
H27E H 0.050156 0.736900 -0.133486 0.098 Uiso 0.5 1 calc R U P B 2
H27F H 0.079044 0.608843 -0.091946 0.098 Uiso 0.5 1 calc R U P B 2
C28A C 0.0818(4) 0.8689(11) 0.1865(5) 0.0359(13) Uiso 0.5 1 d . . P B 2
C29A C 0.0227(3) 1.0099(11) 0.1275(5) 0.0565(18) Uiso 0.5 1 d . . P B 2
H29B H 0.001250 1.057797 0.092878 0.068 Uiso 0.5 1 calc R U P B 2
C30A C 0.0286(3) 1.0157(12) 0.1895(5) 0.062(2) Uiso 0.5 1 d . . P B 2
H30B H 0.012171 1.071203 0.206770 0.074 Uiso 0.5 1 calc R U P B 2
C31A C 0.0780(3) 0.8988(11) 0.2906(5) 0.0461(16) Uiso 0.5 1 d . . P B 2
H31B H 0.062287 0.946773 0.311260 0.055 Uiso 0.5 1 calc R U P B 2
C32 C 0.11136(14) 0.8146(6) 0.3284(2) 0.0565(13) Uani 1 1 d . . . . .
C33 C 0.12108(17) 0.7956(6) 0.3954(2) 0.0681(15) Uani 1 1 d . . . . .
H33A H 0.108215 0.858515 0.415491 0.082 Uiso 1 1 calc R U . . .
C34 C 0.14729(17) 0.6935(6) 0.4296(2) 0.0656(15) Uani 1 1 d . . . . .
H34A H 0.153308 0.685772 0.473579 0.079 Uiso 1 1 calc R U . . .
C35 C 0.16609(15) 0.5973(6) 0.4011(2) 0.0583(13) Uani 1 1 d . . . . .
H35A H 0.183921 0.520974 0.424276 0.070 Uiso 1 1 calc R U . . .
C36 C 0.15759(13) 0.6183(5) 0.33842(18) 0.0461(11) Uani 1 1 d . . . . .
H36A H 0.170745 0.554331 0.319107 0.055 Uiso 1 1 calc R U . . .


_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 C28A 1.922(12) . ?
Co1 C10 1.961(4) . ?
Co1 N6 1.970(3) . ?
Co1 N3 1.971(3) . ?
Co1 C28 2.005(12) . ?
N1 C10 1.370(4) . ?
N1 C11 1.381(5) . ?
N1 C6 1.444(4) . ?
C1 C6 1.385(6) . ?
C1 C2 1.397(5) . ?
C1 C7 1.511(6) . ?
N2 C10 1.362(4) . ?
N2 C12 1.385(4) . ?
N2 C13 1.416(4) . ?
C2 C3 1.387(6) . ?
N3 C18 1.362(5) . ?
N3 C14 1.394(4) . ?
C3 C4 1.372(6) . ?
C3 C8 1.520(5) . ?
N4 C28 1.346(14) . ?
N4 C19 1.386(12) . ?
N4 C29 1.395(13) . ?
N4A C29A 1.389(13) . ?
N4A C28A 1.412(14) . ?
N4A C19A 1.476(13) . ?
C4 C5 1.385(5) . ?
C5 C6 1.401(5) . ?
C5 C9 1.500(6) . ?
N5 C28 1.378(14) . ?
N5 C30 1.384(13) . ?
N5 C31 1.399(12) . ?
N5A C28A 1.338(14) . ?
N5A C30A 1.421(13) . ?
N5A C31A 1.424(12) . ?
N6 C36 1.353(5) . ?
N6 C32 1.399(5) . ?
C11 C12 1.343(5) . ?
C13 C14 1.365(5) . ?
C14 C15 1.440(5) . ?
C15 C16 1.341(5) . ?
C16 C17 1.408(6) . ?
C17 C18 1.353(5) . ?
C19 C20 1.264(15) . ?
C19 C24 1.373(15) . ?
C20 C21 1.583(15) . ?
C20 C25 1.675(18) . ?
C21 C22 1.233(16) . ?
C22 C23 1.368(15) . ?
C22 C27 1.586(16) . ?
C23 C24 1.425(13) . ?
C24 C26 1.504(15) . ?
C29 C30 1.322(14) . ?
C31 C32 1.420(11) . ?
C19A C24A 1.432(14) . ?
C19A C20A 1.504(16) . ?
C20A C21A 1.197(14) . ?
C20A C25A 1.334(17) . ?
C21A C22A 1.517(16) . ?
C22A C23A 1.358(16) . ?
C22A C27A 1.465(15) . ?
C23A C24A 1.378(14) . ?
C24A C26A 1.516(15) . ?
C29A C30A 1.357(14) . ?
C31A C32 1.365(11) . ?
C32 C33 1.449(6) . ?
C33 C34 1.327(7) . ?
C34 C35 1.400(7) . ?
C35 C36 1.364(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
C28A Co1 C10 124.7(3) . . ?
C28A Co1 N6 94.7(4) . . ?
C10 Co1 N6 115.21(13) . . ?
C28A Co1 N3 109.7(3) . . ?
C10 Co1 N3 93.93(13) . . ?
N6 Co1 N3 120.78(13) . . ?
C10 Co1 C28 116.7(3) . . ?
N6 Co1 C28 94.5(4) . . ?
N3 Co1 C28 117.6(3) . . ?
C10 N1 C11 111.6(3) . . ?
C10 N1 C6 121.8(3) . . ?
C11 N1 C6 126.2(3) . . ?
C6 C1 C2 117.5(4) . . ?
C6 C1 C7 122.3(4) . . ?
C2 C1 C7 120.2(4) . . ?
C10 N2 C12 110.5(3) . . ?
C10 N2 C13 125.9(3) . . ?
C12 N2 C13 123.6(3) . . ?
C3 C2 C1 121.1(4) . . ?
C18 N3 C14 117.7(3) . . ?
C18 N3 Co1 118.0(2) . . ?
C14 N3 Co1 122.1(2) . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 C8 120.0(4) . . ?
C2 C3 C8 120.6(5) . . ?
C28 N4 C19 121.3(9) . . ?
C28 N4 C29 109.2(9) . . ?
C19 N4 C29 128.2(9) . . ?
C29A N4A C28A 112.0(9) . . ?
C29A N4A C19A 124.9(8) . . ?
C28A N4A C19A 123.0(8) . . ?
C3 C4 C5 122.2(4) . . ?
C4 C5 C6 116.9(4) . . ?
C4 C5 C9 122.1(4) . . ?
C6 C5 C9 120.9(3) . . ?
C28 N5 C30 110.4(9) . . ?
C28 N5 C31 126.2(9) . . ?
C30 N5 C31 123.4(9) . . ?
C28A N5A C30A 110.9(9) . . ?
C28A N5A C31A 125.3(9) . . ?
C30A N5A C31A 123.8(9) . . ?
C36 N6 C32 117.9(3) . . ?
C36 N6 Co1 119.1(3) . . ?
C32 N6 Co1 121.6(3) . . ?
C1 C6 C5 122.9(3) . . ?
C1 C6 N1 119.2(3) . . ?
C5 C6 N1 117.8(4) . . ?
N2 C10 N1 104.0(3) . . ?
N2 C10 Co1 122.2(2) . . ?
N1 C10 Co1 133.6(3) . . ?
C12 C11 N1 106.1(3) . . ?
C11 C12 N2 107.9(3) . . ?
C14 C13 N2 126.3(3) . . ?
C13 C14 N3 123.8(3) . . ?
C13 C14 C15 118.4(3) . . ?
N3 C14 C15 117.8(3) . . ?
C16 C15 C14 121.5(4) . . ?
C15 C16 C17 120.2(4) . . ?
C18 C17 C16 117.1(4) . . ?
C17 C18 N3 125.6(4) . . ?
C20 C19 C24 116.6(10) . . ?
C20 C19 N4 120.6(10) . . ?
C24 C19 N4 122.7(10) . . ?
C19 C20 C21 121.3(11) . . ?
C19 C20 C25 122.4(10) . . ?
C21 C20 C25 116.1(9) . . ?
C22 C21 C20 117.8(11) . . ?
C21 C22 C23 123.1(11) . . ?
C21 C22 C27 118.7(10) . . ?
C23 C22 C27 118.0(11) . . ?
C22 C23 C24 117.3(10) . . ?
C19 C24 C23 123.7(9) . . ?
C19 C24 C26 120.2(9) . . ?
C23 C24 C26 116.0(9) . . ?
N4 C28 N5 105.1(9) . . ?
N4 C28 Co1 133.0(8) . . ?
N5 C28 Co1 121.6(8) . . ?
C30 C29 N4 109.0(10) . . ?
C29 C30 N5 106.2(10) . . ?
N5 C31 C32 123.9(9) . . ?
C24A C19A N4A 116.1(9) . . ?
C24A C19A C20A 123.4(9) . . ?
N4A C19A C20A 120.5(9) . . ?
C21A C20A C25A 124.3(13) . . ?
C21A C20A C19A 115.9(11) . . ?
C25A C20A C19A 119.8(11) . . ?
C20A C21A C22A 126.9(11) . . ?
C23A C22A C27A 122.9(11) . . ?
C23A C22A C21A 113.5(10) . . ?
C27A C22A C21A 123.6(9) . . ?
C22A C23A C24A 127.4(11) . . ?
C23A C24A C19A 112.8(9) . . ?
C23A C24A C26A 128.3(10) . . ?
C19A C24A C26A 118.9(9) . . ?
N5A C28A N4A 103.6(9) . . ?
N5A C28A Co1 122.3(8) . . ?
N4A C28A Co1 133.8(8) . . ?
C30A C29A N4A 105.2(9) . . ?
C29A C30A N5A 108.1(9) . . ?
C32 C31A N5A 128.6(9) . . ?
C31A C32 N6 120.1(6) . . ?
N6 C32 C31 126.2(5) . . ?
C31A C32 C33 122.2(6) . . ?
N6 C32 C33 116.7(4) . . ?
C31 C32 C33 116.2(6) . . ?
C34 C33 C32 122.4(5) . . ?
C33 C34 C35 120.2(4) . . ?
C36 C35 C34 116.9(5) . . ?
N6 C36 C35 125.8(4) . . ?

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.070



