# 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_1_CuCl2
_database_code_depnum_ccdc_archive 'CCDC 1833558'
_audit_update_record             
;
2018-03-29 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Alex Plajer'
_cambridge_user_crsid            ajp233
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AP_46
_cambridge_data_id               DW_B1_0235
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Cu N4 Si +, Cl2 Cu -'
_chemical_formula_sum            'C26 H26 Cl2 Cu2 N4 Si'
_chemical_formula_weight         620.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   8.3554(2)
_cell_length_b                   14.2243(5)
_cell_length_c                   11.9797(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.219(2)
_cell_angle_gamma                90
_cell_volume                     1367.12(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    6144
_cell_measurement_theta_min      3.84
_cell_measurement_theta_max      66.39

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.306
_shelx_estimated_absorpt_T_min   0.564
_shelx_estimated_absorpt_T_max   0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11500
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.843
_diffrn_reflns_theta_max         66.391
_diffrn_reflns_theta_full        66.391
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2490
_reflns_number_gt                2049
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0455P)²+1.9835P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2490
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1067
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.069

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
Cu1 Cu 0.38625(7) 0.250000 0.32807(5) 0.0315(2) Uani 1 2 d S T P . .
Si1 Si 0.53937(12) 0.250000 0.58954(9) 0.0223(3) Uani 1 2 d S T P . .
N1 N 0.2270(4) 0.250000 0.4328(3) 0.0269(8) Uani 1 2 d S T P . .
N2 N 0.5496(3) 0.14138(17) 0.4025(2) 0.0276(5) Uani 1 1 d . . . . .
N4 N 0.2829(5) 0.250000 0.1608(4) 0.0479(11) Uani 1 2 d S T P . .
C1 C 0.3055(5) 0.250000 0.5475(3) 0.0239(8) Uani 1 2 d S T P . .
C2 C 0.2176(5) 0.250000 0.6306(4) 0.0325(10) Uani 1 2 d S T P . .
H2A H 0.275465 0.250000 0.711074 0.039 Uiso 1 2 calc R U P . .
C3 C 0.0457(6) 0.250000 0.5950(4) 0.0399(11) Uani 1 2 d S T P . .
H3A H -0.016641 0.250000 0.650302 0.048 Uiso 1 2 calc R U P . .
C4 C -0.0331(5) 0.250000 0.4783(4) 0.0369(11) Uani 1 2 d S T P . .
H4A H -0.151446 0.250000 0.452184 0.044 Uiso 1 2 calc R U P . .
C5 C 0.0578(5) 0.250000 0.3981(4) 0.0326(10) Uani 1 2 d S T P . .
C6 C -0.0274(6) 0.250000 0.2714(4) 0.0570(16) Uani 1 2 d S T P . .
H6A H 0.054366 0.250000 0.228828 0.086 Uiso 1 2 d R U P . .
H6B H -0.095824 0.194890 0.251788 0.086 Uiso 1 1 d R U . . .
C7 C 0.6119(3) 0.1448(2) 0.5200(3) 0.0268(6) Uani 1 1 d . . . . .
C8 C 0.7280(4) 0.0795(2) 0.5792(3) 0.0355(7) Uani 1 1 d . . . . .
H8A H 0.770075 0.082396 0.661432 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7824(4) 0.0098(2) 0.5168(4) 0.0465(9) Uani 1 1 d . . . . .
H9A H 0.861044 -0.035958 0.555924 0.056 Uiso 1 1 calc R U . . .
C10 C 0.7211(5) 0.0081(2) 0.3985(3) 0.0463(9) Uani 1 1 d . . . . .
H10A H 0.758800 -0.038329 0.354700 0.056 Uiso 1 1 calc R U . . .
C11 C 0.6031(4) 0.0743(2) 0.3419(3) 0.0387(8) Uani 1 1 d . . . . .
C12 C 0.5325(5) 0.0740(3) 0.2130(3) 0.0563(10) Uani 1 1 d . . . . .
H12A H 0.551389 0.135329 0.181707 0.084 Uiso 1 1 calc R U . . .
H12B H 0.412471 0.061408 0.193199 0.084 Uiso 1 1 calc R U . . .
H12C H 0.587092 0.024918 0.179338 0.084 Uiso 1 1 calc R U . . .
C19 C 0.6107(5) 0.250000 0.7518(4) 0.0304(10) Uani 1 2 d S T P . .
C20 C 0.6234(6) 0.3330(3) 0.8137(3) 0.0654(12) Uani 1 1 d . . . . .
H20A H 0.611981 0.390995 0.772834 0.078 Uiso 1 1 calc R U . . .
C21 C 0.6520(7) 0.3343(4) 0.9320(4) 0.0894(19) Uani 1 1 d . . . . .
H21A H 0.658040 0.392248 0.972475 0.107 Uiso 1 1 calc R U . . .
C22 C 0.6719(9) 0.250000 0.9913(5) 0.090(3) Uani 1 2 d S T P . .
H22A H 0.699454 0.250001 1.073813 0.108 Uiso 1 2 calc R U P . .
C25 C 0.2203(8) 0.250000 0.0636(5) 0.0551(14) Uani 1 2 d S T P . .
C26 C 0.1414(12) 0.250000 -0.0612(5) 0.101(3) Uani 1 2 d S T P . .
H26A H 0.022091 0.250000 -0.078362 0.151 Uiso 1 2 d R U P . .
H26B H 0.173011 0.195520 -0.097322 0.151 Uiso 1 1 d R U . . .
Cu2 Cu 1.000000 0.500000 1.000000 0.0718(3) Uani 1 2 d S . P . .
Cl1 Cl 1.05245(18) 0.49177(11) 0.83924(10) 0.0915(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 1.948(4) . ?
Cu1 N1 2.068(3) . ?
Cu1 N2 2.089(3) 4_565 ?
Cu1 N2 2.089(2) . ?
Si1 C19 1.867(4) . ?
Si1 C1 1.877(4) . ?
Si1 C7 1.894(3) 4_565 ?
Si1 C7 1.894(3) . ?
N1 C1 1.347(5) . ?
N1 C5 1.357(5) . ?
N2 C11 1.348(4) . ?
N2 C7 1.359(4) . ?
N4 C25 1.136(6) . ?
C1 C2 1.393(6) . ?
C2 C3 1.379(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.369(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.486(7) . ?
C6 H6A 0.9601 . ?
C6 H6B 0.9601 . ?
C6 H6B 0.9600 4_565 ?
C7 C8 1.386(4) . ?
C8 C9 1.393(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.366(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.395(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.492(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C19 C20 1.382(5) 4_565 ?
C19 C20 1.382(5) . ?
C20 C21 1.370(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.381(6) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C25 C26 1.455(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9601 . ?
C26 H26B 0.9601 4_565 ?
Cu2 Cl1 2.0943(12) 3_767 ?
Cu2 Cl1 2.0943(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N1 116.65(16) . . ?
N4 Cu1 N2 119.20(10) . 4_565 ?
N1 Cu1 N2 101.28(9) . 4_565 ?
N4 Cu1 N2 119.20(10) . . ?
N1 Cu1 N2 101.28(9) . . ?
N2 Cu1 N2 95.38(13) 4_565 . ?
C19 Si1 C1 106.58(18) . . ?
C19 Si1 C7 114.19(11) . 4_565 ?
C1 Si1 C7 108.61(11) . 4_565 ?
C19 Si1 C7 114.19(11) . . ?
C1 Si1 C7 108.61(11) . . ?
C7 Si1 C7 104.48(17) 4_565 . ?
C1 N1 C5 118.7(3) . . ?
C1 N1 Cu1 114.0(2) . . ?
C5 N1 Cu1 127.3(3) . . ?
C11 N2 C7 119.6(3) . . ?
C11 N2 Cu1 124.7(2) . . ?
C7 N2 Cu1 115.56(19) . . ?
C25 N4 Cu1 178.9(5) . . ?
N1 C1 C2 121.7(4) . . ?
N1 C1 Si1 116.6(3) . . ?
C2 C1 Si1 121.7(3) . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 C6 118.3(4) . . ?
C4 C5 C6 120.7(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6B 109.46(13) . 4_565 ?
H6A C6 H6B 109.5 . 4_565 ?
H6B C6 H6B 109.5 . 4_565 ?
N2 C7 C8 121.2(3) . . ?
N2 C7 Si1 114.0(2) . . ?
C8 C7 Si1 124.6(2) . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C10 C9 C8 119.0(3) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
N2 C11 C10 120.8(3) . . ?
N2 C11 C12 117.7(3) . . ?
C10 C11 C12 121.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C19 C20 117.3(5) 4_565 . ?
C20 C19 Si1 120.8(2) 4_565 . ?
C20 C19 Si1 120.8(2) . . ?
C21 C20 C19 122.1(5) . . ?
C21 C20 H20A 118.9 . . ?
C19 C20 H20A 118.9 . . ?
C20 C21 C22 118.8(5) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
C21 C22 C21 120.7(6) . 4_565 ?
C21 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 4_565 . ?
N4 C25 C26 179.5(7) . . ?
C25 C26 H26A 111.4 . . ?
C25 C26 H26B 111.1 . . ?
H26A C26 H26B 107.6 . . ?
C25 C26 H26B 111.1(2) . 4_565 ?
H26A C26 H26B 107.6 . 4_565 ?
H26B C26 H26B 107.6 . 4_565 ?
Cl1 Cu2 Cl1 180.00(7) 3_767 . ?

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
C5 N1 C1 C2 0.000(2) . . . . ?
Cu1 N1 C1 C2 180.000(1) . . . . ?
C5 N1 C1 Si1 180.000(1) . . . . ?
Cu1 N1 C1 Si1 0.000(1) . . . . ?
C19 Si1 C1 N1 180.000(1) . . . . ?
C7 Si1 C1 N1 56.53(10) 4_565 . . . ?
C7 Si1 C1 N1 -56.53(10) . . . . ?
C19 Si1 C1 C2 0.000(1) . . . . ?
C7 Si1 C1 C2 -123.47(10) 4_565 . . . ?
C7 Si1 C1 C2 123.47(10) . . . . ?
N1 C1 C2 C3 0.000(2) . . . . ?
Si1 C1 C2 C3 180.000(1) . . . . ?
C1 C2 C3 C4 0.000(2) . . . . ?
C2 C3 C4 C5 0.000(2) . . . . ?
C1 N1 C5 C4 0.000(1) . . . . ?
Cu1 N1 C5 C4 180.000(1) . . . . ?
C1 N1 C5 C6 180.000(1) . . . . ?
Cu1 N1 C5 C6 0.000(1) . . . . ?
C3 C4 C5 N1 0.000(1) . . . . ?
C3 C4 C5 C6 180.000(1) . . . . ?
C11 N2 C7 C8 -1.0(4) . . . . ?
Cu1 N2 C7 C8 -176.7(2) . . . . ?
C11 N2 C7 Si1 174.3(2) . . . . ?
Cu1 N2 C7 Si1 -1.4(2) . . . . ?
C19 Si1 C7 N2 175.3(2) . . . . ?
C1 Si1 C7 N2 56.6(2) . . . . ?
C7 Si1 C7 N2 -59.2(3) 4_565 . . . ?
C19 Si1 C7 C8 -9.5(3) . . . . ?
C1 Si1 C7 C8 -128.3(3) . . . . ?
C7 Si1 C7 C8 115.9(2) 4_565 . . . ?
N2 C7 C8 C9 0.5(4) . . . . ?
Si1 C7 C8 C9 -174.3(2) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C8 C9 C10 C11 -1.3(5) . . . . ?
C7 N2 C11 C10 0.3(4) . . . . ?
Cu1 N2 C11 C10 175.6(2) . . . . ?
C7 N2 C11 C12 -179.4(3) . . . . ?
Cu1 N2 C11 C12 -4.1(4) . . . . ?
C9 C10 C11 N2 0.8(5) . . . . ?
C9 C10 C11 C12 -179.5(3) . . . . ?
C1 Si1 C19 C20 84.1(3) . . . 4_565 ?
C7 Si1 C19 C20 -155.9(3) 4_565 . . 4_565 ?
C7 Si1 C19 C20 -35.8(4) . . . 4_565 ?
C1 Si1 C19 C20 -84.1(3) . . . . ?
C7 Si1 C19 C20 35.8(4) 4_565 . . . ?
C7 Si1 C19 C20 155.9(3) . . . . ?
C20 C19 C20 C21 1.8(8) 4_565 . . . ?
Si1 C19 C20 C21 170.4(4) . . . . ?
C19 C20 C21 C22 1.3(8) . . . . ?
C20 C21 C22 C21 -4.4(11) . . . 4_565 ?

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1833561'
_audit_update_record             
;
2018-03-29 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Alex Plajer'
_cambridge_user_crsid            ajp233
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AP_028
_cambridge_data_id               DW_B1_0211
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H23 N3 Si'
_chemical_formula_sum            'C24 H23 N3 Si'
_chemical_formula_weight         381.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   10.5199(3)
_cell_length_b                   10.5173(3)
_cell_length_c                   18.7496(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.9160(10)
_cell_angle_gamma                90
_cell_volume                     2073.31(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7564
_cell_measurement_theta_min      4.20
_cell_measurement_theta_max      66.57

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.092
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6336
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13684
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.205
_diffrn_reflns_theta_max         66.571
_diffrn_reflns_theta_full        66.571
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3646
_reflns_number_gt                3041
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0504P)²+1.0665P] 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         3646
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.047

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
Si1 Si 0.66272(4) 0.34310(5) 0.42624(3) 0.02210(15) Uani 1 1 d . . . . .
N1 N 0.81603(15) 0.55297(15) 0.44009(9) 0.0300(4) Uani 1 1 d . . . . .
N2 N 0.46237(14) 0.34429(15) 0.32918(8) 0.0267(4) Uani 1 1 d . . . . .
N3 N 0.65727(17) 0.16828(16) 0.53407(9) 0.0341(4) Uani 1 1 d . . . . .
C1 C 0.75697(17) 0.46473(17) 0.47970(11) 0.0249(4) Uani 1 1 d . . . . .
C2 C 0.77050(18) 0.4621(2) 0.55356(11) 0.0306(5) Uani 1 1 d . . . . .
H2A H 0.727647 0.399504 0.580297 0.037 Uiso 1 1 calc R U . . .
C3 C 0.8472(2) 0.5516(2) 0.58780(12) 0.0375(5) Uani 1 1 d . . . . .
H3A H 0.858526 0.550796 0.638274 0.045 Uiso 1 1 calc R U . . .
C4 C 0.90656(19) 0.6417(2) 0.54762(13) 0.0375(5) Uani 1 1 d . . . . .
H4A H 0.959281 0.704216 0.570110 0.045 Uiso 1 1 calc R U . . .
C5 C 0.88898(18) 0.64062(19) 0.47394(13) 0.0334(5) Uani 1 1 d . . . . .
C6 C 0.9518(2) 0.7367(2) 0.42794(16) 0.0554(7) Uani 1 1 d . . . . .
H6A H 0.895293 0.757457 0.386995 0.083 Uiso 1 1 calc R U . . .
H6B H 1.031668 0.701666 0.410943 0.083 Uiso 1 1 calc R U . . .
H6C H 0.969740 0.813914 0.455767 0.083 Uiso 1 1 calc R U . . .
C7 C 0.54486(17) 0.42469(18) 0.36371(10) 0.0241(4) Uani 1 1 d . . . . .
C8 C 0.54159(19) 0.55512(19) 0.35216(11) 0.0295(4) Uani 1 1 d . . . . .
H8A H 0.599531 0.609489 0.377351 0.035 Uiso 1 1 calc R U . . .
C9 C 0.45283(19) 0.6053(2) 0.30344(11) 0.0332(5) Uani 1 1 d . . . . .
H9A H 0.450188 0.694002 0.294061 0.040 Uiso 1 1 calc R U . . .
C10 C 0.36891(19) 0.5240(2) 0.26905(11) 0.0320(5) Uani 1 1 d . . . . .
H10A H 0.306888 0.556180 0.235765 0.038 Uiso 1 1 calc R U . . .
C11 C 0.37539(17) 0.3940(2) 0.28335(10) 0.0281(4) Uani 1 1 d . . . . .
C12 C 0.2829(2) 0.3031(2) 0.24786(13) 0.0404(5) Uani 1 1 d . . . . .
H12A H 0.262095 0.235339 0.281404 0.061 Uiso 1 1 calc R U . . .
H12B H 0.321143 0.265879 0.205731 0.061 Uiso 1 1 calc R U . . .
H12C H 0.205073 0.348803 0.233304 0.061 Uiso 1 1 calc R U . . .
C13 C 0.57848(18) 0.23512(17) 0.48906(10) 0.0256(4) Uani 1 1 d . . . . .
C14 C 0.44710(19) 0.22503(19) 0.49175(12) 0.0323(5) Uani 1 1 d . . . . .
H14A H 0.393532 0.273231 0.460182 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3953(2) 0.1438(2) 0.54103(13) 0.0400(5) Uani 1 1 d . . . . .
H15A H 0.305653 0.135271 0.543560 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4749(2) 0.0757(2) 0.58624(12) 0.0412(6) Uani 1 1 d . . . . .
H16A H 0.440833 0.018932 0.620101 0.049 Uiso 1 1 calc R U . . .
C17 C 0.6054(2) 0.0904(2) 0.58204(12) 0.0389(5) Uani 1 1 d . . . . .
C18 C 0.6959(3) 0.0182(3) 0.63029(16) 0.0689(9) Uani 1 1 d . . . . .
H18A H 0.757135 0.077345 0.652752 0.103 Uiso 1 1 calc R U . . .
H18B H 0.741479 -0.044916 0.602411 0.103 Uiso 1 1 calc R U . . .
H18C H 0.648431 -0.024985 0.667281 0.103 Uiso 1 1 calc R U . . .
C19 C 0.77847(17) 0.25266(18) 0.37109(11) 0.0269(4) Uani 1 1 d . . . . .
C20 C 0.8194(2) 0.3068(2) 0.30839(12) 0.0379(5) Uani 1 1 d . . . . .
H20A H 0.783874 0.385642 0.292990 0.045 Uiso 1 1 calc R U . . .
C21 C 0.9106(2) 0.2492(2) 0.26758(14) 0.0487(6) Uani 1 1 d . . . . .
H21A H 0.936477 0.288212 0.224709 0.058 Uiso 1 1 calc R U . . .
C22 C 0.9636(2) 0.1355(2) 0.28933(14) 0.0449(6) Uani 1 1 d . . . . .
H22A H 1.026359 0.095831 0.261604 0.054 Uiso 1 1 calc R U . . .
C23 C 0.9258(2) 0.0797(2) 0.35101(14) 0.0412(6) Uani 1 1 d . . . . .
H23A H 0.962317 0.001092 0.365957 0.049 Uiso 1 1 calc R U . . .
C24 C 0.83344(18) 0.13767(19) 0.39234(12) 0.0323(5) Uani 1 1 d . . . . .
H24A H 0.808163 0.098204 0.435184 0.039 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
Si1 C13 1.8794(19) . ?
Si1 C19 1.882(2) . ?
Si1 C7 1.8844(19) . ?
Si1 C1 1.8863(19) . ?
N1 C5 1.345(3) . ?
N1 C1 1.353(2) . ?
N2 C11 1.340(2) . ?
N2 C7 1.360(2) . ?
N3 C17 1.346(3) . ?
N3 C13 1.359(3) . ?
C1 C2 1.388(3) . ?
C2 C3 1.384(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.374(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.497(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.389(3) . ?
C8 C9 1.388(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.374(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.394(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.504(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.389(3) . ?
C14 C15 1.384(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.373(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.498(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.388(3) . ?
C19 C24 1.393(3) . ?
C20 C21 1.387(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.376(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.368(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.402(3) . ?
C23 H23A 0.9500 . ?
C24 H24A 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
C13 Si1 C19 111.49(9) . . ?
C13 Si1 C7 110.54(8) . . ?
C19 Si1 C7 108.22(9) . . ?
C13 Si1 C1 109.10(9) . . ?
C19 Si1 C1 107.25(8) . . ?
C7 Si1 C1 110.18(8) . . ?
C5 N1 C1 118.46(18) . . ?
C11 N2 C7 118.26(17) . . ?
C17 N3 C13 118.52(18) . . ?
N1 C1 C2 121.88(17) . . ?
N1 C1 Si1 114.61(14) . . ?
C2 C1 Si1 123.44(15) . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C3 C4 C5 119.51(19) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
N1 C5 C4 122.01(19) . . ?
N1 C5 C6 116.6(2) . . ?
C4 C5 C6 121.4(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 121.85(17) . . ?
N2 C7 Si1 114.15(13) . . ?
C8 C7 Si1 124.00(15) . . ?
C9 C8 C7 119.37(19) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C10 C9 C8 118.69(19) . . ?
C10 C9 H9A 120.7 . . ?
C8 C9 H9A 120.7 . . ?
C9 C10 C11 119.55(18) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
N2 C11 C10 122.26(18) . . ?
N2 C11 C12 116.96(18) . . ?
C10 C11 C12 120.78(18) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 121.67(18) . . ?
N3 C13 Si1 114.28(14) . . ?
C14 C13 Si1 124.03(15) . . ?
C15 C14 C13 119.1(2) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C16 C15 C14 119.3(2) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C15 C16 C17 119.4(2) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
N3 C17 C16 122.0(2) . . ?
N3 C17 C18 116.6(2) . . ?
C16 C17 C18 121.3(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 117.47(19) . . ?
C20 C19 Si1 118.86(15) . . ?
C24 C19 Si1 123.48(16) . . ?
C21 C20 C19 121.9(2) . . ?
C21 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C19 C24 C23 120.5(2) . . ?
C19 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.5(3) . . . . ?
C5 N1 C1 Si1 -177.69(14) . . . . ?
C13 Si1 C1 N1 -176.24(13) . . . . ?
C19 Si1 C1 N1 62.87(15) . . . . ?
C7 Si1 C1 N1 -54.71(16) . . . . ?
C13 Si1 C1 C2 6.58(19) . . . . ?
C19 Si1 C1 C2 -114.31(17) . . . . ?
C7 Si1 C1 C2 128.11(16) . . . . ?
N1 C1 C2 C3 -0.4(3) . . . . ?
Si1 C1 C2 C3 176.57(15) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C1 N1 C5 C4 1.0(3) . . . . ?
C1 N1 C5 C6 -179.68(18) . . . . ?
C3 C4 C5 N1 -0.6(3) . . . . ?
C3 C4 C5 C6 -179.9(2) . . . . ?
C11 N2 C7 C8 -0.6(3) . . . . ?
C11 N2 C7 Si1 -179.73(13) . . . . ?
C13 Si1 C7 N2 -51.87(16) . . . . ?
C19 Si1 C7 N2 70.48(15) . . . . ?
C1 Si1 C7 N2 -172.54(13) . . . . ?
C13 Si1 C7 C8 129.00(17) . . . . ?
C19 Si1 C7 C8 -108.64(18) . . . . ?
C1 Si1 C7 C8 8.3(2) . . . . ?
N2 C7 C8 C9 -0.8(3) . . . . ?
Si1 C7 C8 C9 178.29(15) . . . . ?
C7 C8 C9 C10 1.3(3) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C7 N2 C11 C10 1.4(3) . . . . ?
C7 N2 C11 C12 -178.04(17) . . . . ?
C9 C10 C11 N2 -0.9(3) . . . . ?
C9 C10 C11 C12 178.5(2) . . . . ?
C17 N3 C13 C14 0.2(3) . . . . ?
C17 N3 C13 Si1 178.64(15) . . . . ?
C19 Si1 C13 N3 56.89(16) . . . . ?
C7 Si1 C13 N3 177.31(14) . . . . ?
C1 Si1 C13 N3 -61.38(16) . . . . ?
C19 Si1 C13 C14 -124.74(17) . . . . ?
C7 Si1 C13 C14 -4.3(2) . . . . ?
C1 Si1 C13 C14 117.00(17) . . . . ?
N3 C13 C14 C15 -0.7(3) . . . . ?
Si1 C13 C14 C15 -178.95(16) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C13 N3 C17 C16 0.7(3) . . . . ?
C13 N3 C17 C18 179.7(2) . . . . ?
C15 C16 C17 N3 -1.0(3) . . . . ?
C15 C16 C17 C18 179.9(2) . . . . ?
C13 Si1 C19 C20 160.53(16) . . . . ?
C7 Si1 C19 C20 38.76(18) . . . . ?
C1 Si1 C19 C20 -80.09(18) . . . . ?
C13 Si1 C19 C24 -24.52(18) . . . . ?
C7 Si1 C19 C24 -146.29(16) . . . . ?
C1 Si1 C19 C24 94.85(17) . . . . ?
C24 C19 C20 C21 0.6(3) . . . . ?
Si1 C19 C20 C21 175.81(19) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C20 C19 C24 C23 -0.5(3) . . . . ?
Si1 C19 C24 C23 -175.49(15) . . . . ?
C22 C23 C24 C19 0.3(3) . . . . ?

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1833562'
_audit_update_record             
;
2018-03-29 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Alex Plajer'
_cambridge_user_crsid            ajp233
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AP_55
_cambridge_data_id               DW_B1_0236
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H23 Mo N3 O3 Si, C H2 Cl2'
_chemical_formula_sum            'C28 H25 Cl2 Mo N3 O3 Si'
_chemical_formula_weight         646.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.3558(3)
_cell_length_b                   10.5909(3)
_cell_length_c                   13.4578(4)
_cell_angle_alpha                71.7720(10)
_cell_angle_beta                 87.4660(10)
_cell_angle_gamma                77.4700(10)
_cell_volume                     1368.11(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9697
_cell_measurement_theta_min      4.38
_cell_measurement_theta_max      66.68

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    6.434
_shelx_estimated_absorpt_T_min   0.266
_shelx_estimated_absorpt_T_max   0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5174
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13234
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.375
_diffrn_reflns_theta_max         66.658
_diffrn_reflns_theta_full        66.658
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4787
_reflns_number_gt                4384
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0357P)²+1.6845P] 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         4787
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.165
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.100

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
Mo1 Mo 0.72002(2) 0.54729(2) 0.75874(2) 0.01231(9) Uani 1 1 d . . . . .
Si1 Si 0.42250(7) 0.76652(8) 0.67629(6) 0.01352(17) Uani 1 1 d . . . . .
O1 O 0.7984(3) 0.2487(2) 0.7555(2) 0.0361(6) Uani 1 1 d . . . . .
O2 O 1.0060(2) 0.5628(3) 0.6892(2) 0.0349(6) Uani 1 1 d . . . . .
O3 O 0.8958(2) 0.4030(3) 0.95912(19) 0.0341(6) Uani 1 1 d . . . . .
N1 N 0.6616(2) 0.7689(2) 0.76976(18) 0.0141(5) Uani 1 1 d . . . . .
N2 N 0.5046(2) 0.5185(2) 0.82817(19) 0.0153(5) Uani 1 1 d . . . . .
N3 N 0.6262(2) 0.6274(2) 0.58403(18) 0.0146(5) Uani 1 1 d . . . . .
C1 C 0.5357(3) 0.8394(3) 0.7389(2) 0.0153(6) Uani 1 1 d . . . . .
C2 C 0.4835(4) 0.9629(3) 0.7557(3) 0.0271(7) Uani 1 1 d . . . . .
H2A H 0.395003 1.008794 0.733966 0.033 Uiso 1 1 calc R U . . .
C3 C 0.5607(4) 1.0192(4) 0.8041(3) 0.0338(8) Uani 1 1 d . . . . .
H3A H 0.525600 1.102094 0.818496 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6887(4) 0.9521(3) 0.8308(3) 0.0293(8) Uani 1 1 d . . . . .
H4A H 0.744385 0.990643 0.861739 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7389(3) 0.8276(3) 0.8130(2) 0.0206(6) Uani 1 1 d . . . . .
C6 C 0.8794(4) 0.7590(4) 0.8436(3) 0.0329(8) Uani 1 1 d . . . . .
H6A H 0.925771 0.739812 0.783174 0.049 Uiso 1 1 calc R U . . .
H6B H 0.882478 0.673564 0.900329 0.049 Uiso 1 1 calc R U . . .
H6C H 0.922304 0.818669 0.867449 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3937(3) 0.6075(3) 0.7761(2) 0.0149(6) Uani 1 1 d . . . . .
C8 C 0.2680(3) 0.5809(3) 0.7946(2) 0.0189(6) Uani 1 1 d . . . . .
H8A H 0.194191 0.642485 0.754343 0.023 Uiso 1 1 calc R U . . .
C9 C 0.2504(3) 0.4646(3) 0.8716(3) 0.0247(7) Uani 1 1 d . . . . .
H9A H 0.165134 0.444362 0.885020 0.030 Uiso 1 1 calc R U . . .
C10 C 0.3595(3) 0.3793(3) 0.9281(3) 0.0256(7) Uani 1 1 d . . . . .
H10A H 0.349337 0.300526 0.983236 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4855(3) 0.4065(3) 0.9057(2) 0.0200(6) Uani 1 1 d . . . . .
C12 C 0.6003(4) 0.3094(4) 0.9709(3) 0.0307(8) Uani 1 1 d . . . . .
H12A H 0.645894 0.358313 1.004057 0.046 Uiso 1 1 calc R U . . .
H12B H 0.661787 0.268765 0.926257 0.046 Uiso 1 1 calc R U . . .
H12C H 0.568380 0.237499 1.024994 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5010(3) 0.7070(3) 0.5661(2) 0.0147(6) Uani 1 1 d . . . . .
C14 C 0.4287(3) 0.7328(3) 0.4747(3) 0.0227(7) Uani 1 1 d . . . . .
H14A H 0.341348 0.786815 0.465437 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4842(4) 0.6795(4) 0.3972(3) 0.0283(7) Uani 1 1 d . . . . .
H15A H 0.434930 0.692899 0.335505 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6117(3) 0.6074(3) 0.4117(3) 0.0247(7) Uani 1 1 d . . . . .
H16A H 0.653453 0.573533 0.358146 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6818(3) 0.5826(3) 0.5050(2) 0.0196(6) Uani 1 1 d . . . . .
C18 C 0.8224(4) 0.5053(4) 0.5136(3) 0.0367(9) Uani 1 1 d . . . . .
H18A H 0.832561 0.421299 0.572772 0.055 Uiso 1 1 calc R U . . .
H18B H 0.880920 0.561299 0.524740 0.055 Uiso 1 1 calc R U . . .
H18C H 0.845873 0.482716 0.448908 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2713(3) 0.9042(3) 0.6263(3) 0.0203(6) Uani 1 1 d . . . . .
C20 C 0.2807(3) 1.0060(3) 0.5319(3) 0.0291(8) Uani 1 1 d . . . . .
H20A H 0.360458 1.000109 0.494342 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1754(4) 1.1158(4) 0.4921(3) 0.0345(8) Uani 1 1 d . . . . .
H21A H 0.184036 1.184152 0.428308 0.041 Uiso 1 1 calc R U . . .
C22 C 0.0590(4) 1.1252(4) 0.5451(3) 0.0348(9) Uani 1 1 d . . . . .
H22A H -0.013788 1.198449 0.516751 0.042 Uiso 1 1 calc R U . . .
C23 C 0.0478(3) 1.0277(4) 0.6399(3) 0.0322(8) Uani 1 1 d . . . . .
H23A H -0.032025 1.035580 0.677320 0.039 Uiso 1 1 calc R U . . .
C24 C 0.1531(3) 0.9184(3) 0.6804(3) 0.0256(7) Uani 1 1 d . . . . .
H24A H 0.144628 0.852451 0.745697 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7652(3) 0.3634(3) 0.7543(2) 0.0205(6) Uani 1 1 d . . . . .
C26 C 0.8952(3) 0.5607(3) 0.7098(2) 0.0193(6) Uani 1 1 d . . . . .
C27 C 0.8201(3) 0.4636(3) 0.8894(3) 0.0219(7) Uani 1 1 d . . . . .
C28 C 0.0856(5) 0.1449(5) 0.8671(4) 0.0621(14) Uani 1 1 d . . . . .
H28A H 0.064527 0.199352 0.915905 0.075 Uiso 1 1 calc R U . . .
H28B H 0.001120 0.143383 0.836271 0.075 Uiso 1 1 calc R U . . .
Cl1 Cl 0.18387(16) 0.22456(13) 0.76600(14) 0.0763(4) Uani 1 1 d . . . . .
Cl2 Cl 0.16350(19) -0.02148(16) 0.93730(11) 0.0908(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C25 1.921(3) . ?
Mo1 C26 1.922(3) . ?
Mo1 C27 1.933(3) . ?
Mo1 N1 2.343(2) . ?
Mo1 N3 2.406(2) . ?
Mo1 N2 2.424(2) . ?
Si1 C7 1.870(3) . ?
Si1 C13 1.874(3) . ?
Si1 C19 1.876(3) . ?
Si1 C1 1.888(3) . ?
O1 C25 1.183(4) . ?
O2 C26 1.172(4) . ?
O3 C27 1.174(4) . ?
N1 C5 1.361(4) . ?
N1 C1 1.364(4) . ?
N2 C11 1.358(4) . ?
N2 C7 1.374(4) . ?
N3 C17 1.353(4) . ?
N3 C13 1.370(4) . ?
C1 C2 1.387(4) . ?
C2 C3 1.384(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.365(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.399(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.490(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.386(4) . ?
C8 C9 1.381(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.368(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.396(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.495(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.391(4) . ?
C14 C15 1.382(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.362(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.401(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.498(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.400(5) . ?
C19 C20 1.402(5) . ?
C20 C21 1.392(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.374(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.386(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.392(5) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C28 Cl2 1.749(5) . ?
C28 Cl1 1.770(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

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
C25 Mo1 C26 86.28(13) . . ?
C25 Mo1 C27 81.36(13) . . ?
C26 Mo1 C27 79.91(13) . . ?
C25 Mo1 N1 178.00(11) . . ?
C26 Mo1 N1 95.17(11) . . ?
C27 Mo1 N1 97.53(11) . . ?
C25 Mo1 N3 91.25(11) . . ?
C26 Mo1 N3 92.83(11) . . ?
C27 Mo1 N3 169.91(11) . . ?
N1 Mo1 N3 90.05(8) . . ?
C25 Mo1 N2 91.62(11) . . ?
C26 Mo1 N2 176.73(11) . . ?
C27 Mo1 N2 97.31(11) . . ?
N1 Mo1 N2 86.87(8) . . ?
N3 Mo1 N2 89.72(8) . . ?
C7 Si1 C13 103.96(13) . . ?
C7 Si1 C19 115.85(14) . . ?
C13 Si1 C19 109.77(14) . . ?
C7 Si1 C1 107.43(13) . . ?
C13 Si1 C1 112.88(13) . . ?
C19 Si1 C1 107.08(13) . . ?
C5 N1 C1 117.7(2) . . ?
C5 N1 Mo1 125.1(2) . . ?
C1 N1 Mo1 116.98(18) . . ?
C11 N2 C7 117.0(3) . . ?
C11 N2 Mo1 123.32(19) . . ?
C7 N2 Mo1 118.80(18) . . ?
C17 N3 C13 117.0(2) . . ?
C17 N3 Mo1 123.54(19) . . ?
C13 N3 Mo1 118.76(18) . . ?
N1 C1 C2 122.3(3) . . ?
N1 C1 Si1 120.4(2) . . ?
C2 C1 Si1 117.3(2) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C4 C3 C2 118.2(3) . . ?
C4 C3 H3A 120.9 . . ?
C2 C3 H3A 120.9 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 C6 120.3(3) . . ?
C4 C5 C6 118.6(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 122.4(3) . . ?
N2 C7 Si1 115.9(2) . . ?
C8 C7 Si1 121.7(2) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C10 C9 C8 118.0(3) . . ?
C10 C9 H9A 121.0 . . ?
C8 C9 H9A 121.0 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
N2 C11 C10 121.6(3) . . ?
N2 C11 C12 120.3(3) . . ?
C10 C11 C12 118.2(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 122.3(3) . . ?
N3 C13 Si1 117.1(2) . . ?
C14 C13 Si1 120.3(2) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C16 C15 C14 118.1(3) . . ?
C16 C15 H15A 120.9 . . ?
C14 C15 H15A 120.9 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
N3 C17 C16 121.9(3) . . ?
N3 C17 C18 120.9(3) . . ?
C16 C17 C18 117.2(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 117.5(3) . . ?
C24 C19 Si1 124.7(2) . . ?
C20 C19 Si1 117.6(2) . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C19 120.9(3) . . ?
C23 C24 H24A 119.5 . . ?
C19 C24 H24A 119.5 . . ?
O1 C25 Mo1 176.4(3) . . ?
O2 C26 Mo1 173.9(3) . . ?
O3 C27 Mo1 169.0(3) . . ?
Cl2 C28 Cl1 112.8(3) . . ?
Cl2 C28 H28A 109.0 . . ?
Cl1 C28 H28A 109.0 . . ?
Cl2 C28 H28B 109.0 . . ?
Cl1 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -3.7(4) . . . . ?
Mo1 N1 C1 C2 170.5(2) . . . . ?
C5 N1 C1 Si1 179.1(2) . . . . ?
Mo1 N1 C1 Si1 -6.6(3) . . . . ?
C7 Si1 C1 N1 63.9(3) . . . . ?
C13 Si1 C1 N1 -50.2(3) . . . . ?
C19 Si1 C1 N1 -171.1(2) . . . . ?
C7 Si1 C1 C2 -113.4(3) . . . . ?
C13 Si1 C1 C2 132.6(2) . . . . ?
C19 Si1 C1 C2 11.7(3) . . . . ?
N1 C1 C2 C3 0.8(5) . . . . ?
Si1 C1 C2 C3 178.1(3) . . . . ?
C1 C2 C3 C4 2.2(5) . . . . ?
C2 C3 C4 C5 -2.3(6) . . . . ?
C1 N1 C5 C4 3.6(4) . . . . ?
Mo1 N1 C5 C4 -170.1(2) . . . . ?
C1 N1 C5 C6 -177.0(3) . . . . ?
Mo1 N1 C5 C6 9.3(4) . . . . ?
C3 C4 C5 N1 -0.6(5) . . . . ?
C3 C4 C5 C6 180.0(4) . . . . ?
C11 N2 C7 C8 -5.2(4) . . . . ?
Mo1 N2 C7 C8 164.2(2) . . . . ?
C11 N2 C7 Si1 175.9(2) . . . . ?
Mo1 N2 C7 Si1 -14.7(3) . . . . ?
C13 Si1 C7 N2 72.2(2) . . . . ?
C19 Si1 C7 N2 -167.3(2) . . . . ?
C1 Si1 C7 N2 -47.6(2) . . . . ?
C13 Si1 C7 C8 -106.7(3) . . . . ?
C19 Si1 C7 C8 13.8(3) . . . . ?
C1 Si1 C7 C8 133.4(2) . . . . ?
N2 C7 C8 C9 3.5(4) . . . . ?
Si1 C7 C8 C9 -177.7(2) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C8 C9 C10 C11 -2.4(5) . . . . ?
C7 N2 C11 C10 3.2(4) . . . . ?
Mo1 N2 C11 C10 -165.7(2) . . . . ?
C7 N2 C11 C12 -175.9(3) . . . . ?
Mo1 N2 C11 C12 15.1(4) . . . . ?
C9 C10 C11 N2 0.5(5) . . . . ?
C9 C10 C11 C12 179.7(3) . . . . ?
C17 N3 C13 C14 5.0(4) . . . . ?
Mo1 N3 C13 C14 -165.6(2) . . . . ?
C17 N3 C13 Si1 178.9(2) . . . . ?
Mo1 N3 C13 Si1 8.2(3) . . . . ?
C7 Si1 C13 N3 -68.5(2) . . . . ?
C19 Si1 C13 N3 167.0(2) . . . . ?
C1 Si1 C13 N3 47.6(2) . . . . ?
C7 Si1 C13 C14 105.5(3) . . . . ?
C19 Si1 C13 C14 -19.1(3) . . . . ?
C1 Si1 C13 C14 -138.4(2) . . . . ?
N3 C13 C14 C15 -1.4(5) . . . . ?
Si1 C13 C14 C15 -175.0(2) . . . . ?
C13 C14 C15 C16 -2.7(5) . . . . ?
C14 C15 C16 C17 3.0(5) . . . . ?
C13 N3 C17 C16 -4.7(4) . . . . ?
Mo1 N3 C17 C16 165.5(2) . . . . ?
C13 N3 C17 C18 174.6(3) . . . . ?
Mo1 N3 C17 C18 -15.2(4) . . . . ?
C15 C16 C17 N3 0.7(5) . . . . ?
C15 C16 C17 C18 -178.6(3) . . . . ?
C7 Si1 C19 C24 23.7(3) . . . . ?
C13 Si1 C19 C24 141.0(3) . . . . ?
C1 Si1 C19 C24 -96.2(3) . . . . ?
C7 Si1 C19 C20 -161.6(2) . . . . ?
C13 Si1 C19 C20 -44.3(3) . . . . ?
C1 Si1 C19 C20 78.6(3) . . . . ?
C24 C19 C20 C21 -1.4(5) . . . . ?
Si1 C19 C20 C21 -176.6(3) . . . . ?
C19 C20 C21 C22 -0.5(6) . . . . ?
C20 C21 C22 C23 2.1(6) . . . . ?
C21 C22 C23 C24 -1.6(6) . . . . ?
C22 C23 C24 C19 -0.4(5) . . . . ?
C20 C19 C24 C23 1.9(5) . . . . ?
Si1 C19 C24 C23 176.7(3) . . . . ?

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1833559'
_audit_update_record             
;
2018-03-29 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Alex Plajer'
_cambridge_user_crsid            ajp233
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AP_42.3
_cambridge_data_id               DW_B1_0225
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H23 Cl2 Co N3 Si'
_chemical_formula_sum            'C24 H23 Cl2 Co N3 Si'
_chemical_formula_weight         511.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   21.1277(5)
_cell_length_b                   10.1748(2)
_cell_length_c                   22.4008(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.7204(13)
_cell_angle_gamma                90
_cell_volume                     4805.35(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7308
_cell_measurement_theta_min      4.19
_cell_measurement_theta_max      66.66

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    8.248
_shelx_estimated_absorpt_T_min   0.191
_shelx_estimated_absorpt_T_max   0.318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5344
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11707
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.955
_diffrn_reflns_theta_max         66.658
_diffrn_reflns_theta_full        66.658
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4194
_reflns_number_gt                3672
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0370P)²+5.3896P] 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         4194
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.054

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 0.23598(2) 0.58895(3) 0.61366(2) 0.01865(11) Uani 1 1 d . . . . .
Cl1 Cl 0.16324(3) 0.45436(5) 0.65133(3) 0.02681(14) Uani 1 1 d . . . . .
Cl2 Cl 0.20569(3) 0.79034(6) 0.58415(3) 0.03870(17) Uani 1 1 d . . . . .
Si1 Si 0.38804(3) 0.46501(6) 0.61470(3) 0.02022(14) Uani 1 1 d . . . . .
N1 N 0.30056(9) 0.58914(18) 0.68656(8) 0.0213(4) Uani 1 1 d . . . . .
N2 N 0.27028(8) 0.48374(17) 0.54468(8) 0.0183(4) Uani 1 1 d . . . . .
N3 N 0.40064(10) 0.2091(2) 0.64772(9) 0.0320(5) Uani 1 1 d . . . . .
C1 C 0.35230(10) 0.5081(2) 0.68709(10) 0.0213(5) Uani 1 1 d . . . . .
C2 C 0.38354(12) 0.4702(3) 0.74067(11) 0.0301(6) Uani 1 1 d . . . . .
H2A H 0.419132 0.413204 0.740466 0.036 Uiso 1 1 calc R U . . .
C3 C 0.36307(13) 0.5151(3) 0.79441(12) 0.0365(6) Uani 1 1 d . . . . .
H3A H 0.383217 0.487227 0.831408 0.044 Uiso 1 1 calc R U . . .
C4 C 0.31280(13) 0.6011(3) 0.79289(12) 0.0374(6) Uani 1 1 d . . . . .
H4A H 0.299126 0.636031 0.829214 0.045 Uiso 1 1 calc R U . . .
C5 C 0.28198(12) 0.6372(2) 0.73918(11) 0.0275(5) Uani 1 1 d . . . . .
C6 C 0.22743(13) 0.7311(3) 0.73813(12) 0.0401(7) Uani 1 1 d . . . . .
H6A H 0.188555 0.685815 0.723378 0.060 Uiso 1 1 calc R U . . .
H6B H 0.235624 0.804940 0.711644 0.060 Uiso 1 1 calc R U . . .
H6C H 0.222379 0.763912 0.778665 0.060 Uiso 1 1 calc R U . . .
C7 C 0.33012(10) 0.4310(2) 0.54957(10) 0.0197(5) Uani 1 1 d . . . . .
C8 C 0.35178(11) 0.3536(2) 0.50415(11) 0.0254(5) Uani 1 1 d . . . . .
H8A H 0.393525 0.318521 0.507900 0.031 Uiso 1 1 calc R U . . .
C9 C 0.31302(12) 0.3271(2) 0.45345(11) 0.0276(5) Uani 1 1 d . . . . .
H9A H 0.327501 0.273596 0.422376 0.033 Uiso 1 1 calc R U . . .
C10 C 0.25303(12) 0.3801(2) 0.44904(10) 0.0257(5) Uani 1 1 d . . . . .
H10A H 0.225447 0.362713 0.414766 0.031 Uiso 1 1 calc R U . . .
C11 C 0.23264(11) 0.4592(2) 0.49469(10) 0.0221(5) Uani 1 1 d . . . . .
C12 C 0.16794(11) 0.5190(3) 0.48969(11) 0.0318(6) Uani 1 1 d . . . . .
H12A H 0.148415 0.510456 0.528006 0.048 Uiso 1 1 calc R U . . .
H12B H 0.141730 0.473510 0.458441 0.048 Uiso 1 1 calc R U . . .
H12C H 0.171217 0.612215 0.479333 0.048 Uiso 1 1 calc R U . . .
C13 C 0.43599(11) 0.3129(2) 0.63068(11) 0.0265(5) Uani 1 1 d . . . . .
C14 C 0.50131(12) 0.3056(3) 0.62869(13) 0.0372(6) Uani 1 1 d . . . . .
H14A H 0.524565 0.378731 0.615422 0.045 Uiso 1 1 calc R U . . .
C15 C 0.53233(15) 0.1910(3) 0.64620(14) 0.0476(8) Uani 1 1 d . . . . .
H15A H 0.577093 0.184007 0.645215 0.057 Uiso 1 1 calc R U . . .
C16 C 0.49732(16) 0.0882(3) 0.66491(14) 0.0497(8) Uani 1 1 d . . . . .
H16A H 0.517990 0.009743 0.678407 0.060 Uiso 1 1 calc R U . . .
C17 C 0.43097(15) 0.0972(3) 0.66442(12) 0.0395(7) Uani 1 1 d . . . . .
C18 C 0.39013(19) -0.0156(3) 0.68217(16) 0.0612(10) Uani 1 1 d . . . . .
H18A H 0.346259 -0.000609 0.666752 0.092 Uiso 1 1 calc R U . . .
H18B H 0.391729 -0.022237 0.725889 0.092 Uiso 1 1 calc R U . . .
H18C H 0.405818 -0.097503 0.665439 0.092 Uiso 1 1 calc R U . . .
C19 C 0.43933(11) 0.6059(2) 0.59509(11) 0.0255(5) Uani 1 1 d . . . . .
C20 C 0.48800(12) 0.6474(3) 0.63660(13) 0.0332(6) Uani 1 1 d . . . . .
H20A H 0.493638 0.604289 0.674193 0.040 Uiso 1 1 calc R U . . .
C21 C 0.52766(13) 0.7496(3) 0.62360(14) 0.0411(7) Uani 1 1 d . . . . .
H21A H 0.560992 0.775007 0.651734 0.049 Uiso 1 1 calc R U . . .
C22 C 0.51896(13) 0.8147(3) 0.56988(15) 0.0426(7) Uani 1 1 d . . . . .
H22A H 0.546113 0.885744 0.561301 0.051 Uiso 1 1 calc R U . . .
C23 C 0.47122(14) 0.7779(3) 0.52837(14) 0.0421(7) Uani 1 1 d . . . . .
H23A H 0.465265 0.823647 0.491462 0.051 Uiso 1 1 calc R U . . .
C24 C 0.43171(12) 0.6730(3) 0.54098(12) 0.0332(6) Uani 1 1 d . . . . .
H24A H 0.399125 0.646945 0.512186 0.040 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 N2 2.0505(18) . ?
Co1 N1 2.0589(19) . ?
Co1 Cl2 2.2339(7) . ?
Co1 Cl1 2.2623(6) . ?
Si1 C19 1.866(2) . ?
Si1 C13 1.872(2) . ?
Si1 C7 1.875(2) . ?
Si1 C1 1.885(2) . ?
N1 C5 1.357(3) . ?
N1 C1 1.368(3) . ?
N2 C11 1.354(3) . ?
N2 C7 1.371(3) . ?
N3 C17 1.347(3) . ?
N3 C13 1.363(3) . ?
C1 C2 1.386(3) . ?
C2 C3 1.383(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.375(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.496(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.388(3) . ?
C8 C9 1.383(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.375(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.494(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.386(4) . ?
C14 C15 1.382(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.363(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.404(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.505(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.391(4) . ?
C19 C20 1.406(3) . ?
C20 C21 1.378(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.376(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.395(4) . ?
C23 H23A 0.9500 . ?
C24 H24A 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
N2 Co1 N1 110.47(7) . . ?
N2 Co1 Cl2 111.37(5) . . ?
N1 Co1 Cl2 113.34(6) . . ?
N2 Co1 Cl1 104.29(5) . . ?
N1 Co1 Cl1 97.82(6) . . ?
Cl2 Co1 Cl1 118.50(3) . . ?
C19 Si1 C13 111.40(11) . . ?
C19 Si1 C7 108.56(11) . . ?
C13 Si1 C7 108.29(10) . . ?
C19 Si1 C1 107.15(10) . . ?
C13 Si1 C1 105.67(11) . . ?
C7 Si1 C1 115.78(10) . . ?
C5 N1 C1 119.0(2) . . ?
C5 N1 Co1 118.36(15) . . ?
C1 N1 Co1 119.63(15) . . ?
C11 N2 C7 118.88(19) . . ?
C11 N2 Co1 120.14(15) . . ?
C7 N2 Co1 120.88(15) . . ?
C17 N3 C13 118.2(2) . . ?
N1 C1 C2 120.7(2) . . ?
N1 C1 Si1 119.81(17) . . ?
C2 C1 Si1 119.04(17) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C4 C3 C2 118.2(2) . . ?
C4 C3 H3A 120.9 . . ?
C2 C3 H3A 120.9 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
N1 C5 C4 121.0(2) . . ?
N1 C5 C6 118.8(2) . . ?
C4 C5 C6 120.2(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 120.6(2) . . ?
N2 C7 Si1 122.80(16) . . ?
C8 C7 Si1 116.48(17) . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C8 118.5(2) . . ?
C10 C9 H9A 120.8 . . ?
C8 C9 H9A 120.8 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
N2 C11 C10 121.4(2) . . ?
N2 C11 C12 118.2(2) . . ?
C10 C11 C12 120.4(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 122.2(2) . . ?
N3 C13 Si1 113.26(17) . . ?
C14 C13 Si1 124.5(2) . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 H15A 120.7 . . ?
C14 C15 H15A 120.7 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
N3 C17 C16 120.9(3) . . ?
N3 C17 C18 116.6(3) . . ?
C16 C17 C18 122.5(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 117.9(2) . . ?
C24 C19 Si1 123.07(19) . . ?
C20 C19 Si1 119.1(2) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C19 C24 C23 121.0(3) . . ?
C19 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?

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
C5 N1 C1 C2 3.2(3) . . . . ?
Co1 N1 C1 C2 -156.93(18) . . . . ?
C5 N1 C1 Si1 -168.92(17) . . . . ?
Co1 N1 C1 Si1 31.0(2) . . . . ?
C19 Si1 C1 N1 80.60(19) . . . . ?
C13 Si1 C1 N1 -160.51(17) . . . . ?
C7 Si1 C1 N1 -40.7(2) . . . . ?
C19 Si1 C1 C2 -91.6(2) . . . . ?
C13 Si1 C1 C2 27.3(2) . . . . ?
C7 Si1 C1 C2 147.13(19) . . . . ?
N1 C1 C2 C3 -0.7(4) . . . . ?
Si1 C1 C2 C3 171.5(2) . . . . ?
C1 C2 C3 C4 -2.2(4) . . . . ?
C2 C3 C4 C5 2.7(4) . . . . ?
C1 N1 C5 C4 -2.7(3) . . . . ?
Co1 N1 C5 C4 157.6(2) . . . . ?
C1 N1 C5 C6 176.9(2) . . . . ?
Co1 N1 C5 C6 -22.7(3) . . . . ?
C3 C4 C5 N1 -0.2(4) . . . . ?
C3 C4 C5 C6 -179.9(3) . . . . ?
C11 N2 C7 C8 -0.1(3) . . . . ?
Co1 N2 C7 C8 176.30(16) . . . . ?
C11 N2 C7 Si1 176.73(16) . . . . ?
Co1 N2 C7 Si1 -6.9(2) . . . . ?
C19 Si1 C7 N2 -93.92(19) . . . . ?
C13 Si1 C7 N2 144.99(18) . . . . ?
C1 Si1 C7 N2 26.6(2) . . . . ?
C19 Si1 C7 C8 83.04(19) . . . . ?
C13 Si1 C7 C8 -38.1(2) . . . . ?
C1 Si1 C7 C8 -156.46(17) . . . . ?
N2 C7 C8 C9 -0.8(3) . . . . ?
Si1 C7 C8 C9 -177.79(18) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C7 N2 C11 C10 1.2(3) . . . . ?
Co1 N2 C11 C10 -175.26(17) . . . . ?
C7 N2 C11 C12 -179.1(2) . . . . ?
Co1 N2 C11 C12 4.4(3) . . . . ?
C9 C10 C11 N2 -1.4(3) . . . . ?
C9 C10 C11 C12 178.9(2) . . . . ?
C17 N3 C13 C14 1.6(4) . . . . ?
C17 N3 C13 Si1 -175.38(18) . . . . ?
C19 Si1 C13 N3 177.32(17) . . . . ?
C7 Si1 C13 N3 -63.4(2) . . . . ?
C1 Si1 C13 N3 61.29(19) . . . . ?
C19 Si1 C13 C14 0.5(3) . . . . ?
C7 Si1 C13 C14 119.8(2) . . . . ?
C1 Si1 C13 C14 -115.6(2) . . . . ?
N3 C13 C14 C15 -2.0(4) . . . . ?
Si1 C13 C14 C15 174.6(2) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C15 C16 C17 2.2(5) . . . . ?
C13 N3 C17 C16 0.7(4) . . . . ?
C13 N3 C17 C18 -179.3(2) . . . . ?
C15 C16 C17 N3 -2.6(4) . . . . ?
C15 C16 C17 C18 177.4(3) . . . . ?
C13 Si1 C19 C24 121.2(2) . . . . ?
C7 Si1 C19 C24 2.0(2) . . . . ?
C1 Si1 C19 C24 -123.7(2) . . . . ?
C13 Si1 C19 C20 -59.0(2) . . . . ?
C7 Si1 C19 C20 -178.17(18) . . . . ?
C1 Si1 C19 C20 56.1(2) . . . . ?
C24 C19 C20 C21 -1.2(4) . . . . ?
Si1 C19 C20 C21 178.9(2) . . . . ?
C19 C20 C21 C22 1.6(4) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C20 C19 C24 C23 0.1(4) . . . . ?
Si1 C19 C24 C23 179.91(19) . . . . ?
C22 C23 C24 C19 0.7(4) . . . . ?

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1833563'
_audit_update_record             
;
2018-03-29 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Alex Plajer'
_cambridge_user_crsid            ajp233
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AP_39.2
_cambridge_data_id               DW_B1_0224
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Cu N4 Si +, F6 P -'
_chemical_formula_sum            'C26 H26 Cu F6 N4 P Si'
_chemical_formula_weight         631.11
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   12.3186(4)
_cell_length_b                   8.3526(3)
_cell_length_c                   14.5003(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.935(2)
_cell_angle_gamma                90
_cell_volume                     1352.90(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    8156
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      70.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.713
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6241
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11757
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.361
_diffrn_reflns_theta_max         70.081
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_point_group_measured_fraction_full 0.852
_reflns_number_total             4336
_reflns_number_gt                3916
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.588
_reflns_Friedel_fraction_max     0.675
_reflns_Friedel_fraction_full    0.689

_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0362P)²+1.2301P] 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_abs_structure_Flack   0.01(3)
_refine_ls_abs_structure_details 
;
Flack x determined using 1301 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         4336
_refine_ls_number_parameters     356
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.062

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
Cu1 Cu 0.39800(6) 0.45726(9) 0.21338(5) 0.02170(18) Uani 1 1 d . . . . .
Si1 Si 0.67012(10) 0.43822(17) 0.30456(9) 0.0166(3) Uani 1 1 d . . . . .
N1 N 0.4835(3) 0.5723(5) 0.1369(3) 0.0178(8) Uani 1 1 d . . . . .
N2 N 0.4802(4) 0.2297(5) 0.2322(3) 0.0182(9) Uani 1 1 d . . . . .
N3 N 0.4983(3) 0.5589(5) 0.3588(3) 0.0192(8) Uani 1 1 d . . . . .
N4 N 0.2254(3) 0.4562(8) 0.1637(3) 0.0303(9) Uani 1 1 d . . . . .
C1 C 0.6039(4) 0.5597(6) 0.1835(4) 0.0182(10) Uani 1 1 d . . . . .
C2 C 0.6764(5) 0.6365(7) 0.1447(4) 0.0259(11) Uani 1 1 d . . . . .
H2A H 0.761082 0.627236 0.178414 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6239(5) 0.7257(8) 0.0572(4) 0.0350(14) Uani 1 1 d . . . . .
H3A H 0.671842 0.778517 0.029572 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5005(6) 0.7376(7) 0.0100(5) 0.0336(14) Uani 1 1 d . . . . .
H4A H 0.462959 0.798741 -0.050552 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4317(5) 0.6601(6) 0.0510(4) 0.0245(11) Uani 1 1 d . . . . .
C6 C 0.2977(5) 0.6729(8) 0.0017(4) 0.0360(14) Uani 1 1 d . . . . .
H6A H 0.270096 0.722250 0.049365 0.054 Uiso 1 1 calc R U . . .
H6B H 0.262740 0.565843 -0.016762 0.054 Uiso 1 1 calc R U . . .
H6C H 0.272822 0.739142 -0.059574 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6019(4) 0.2309(6) 0.2816(4) 0.0195(10) Uani 1 1 d . . . . .
C8 C 0.6668(5) 0.0918(6) 0.3156(4) 0.0306(12) Uani 1 1 d . . . . .
H8A H 0.751666 0.095113 0.349918 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6068(5) -0.0527(9) 0.2993(4) 0.0393(13) Uani 1 1 d . . . . .
H9A H 0.650273 -0.148951 0.324701 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4851(5) -0.0575(8) 0.2466(4) 0.0318(11) Uani 1 1 d . . . . .
H10A H 0.443774 -0.156894 0.233418 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4221(5) 0.0862(6) 0.2123(4) 0.0235(11) Uani 1 1 d . . . . .
C12 C 0.2900(5) 0.0860(7) 0.1526(5) 0.0369(14) Uani 1 1 d . . . . .
H12A H 0.268686 0.153844 0.092377 0.055 Uiso 1 1 calc R U . . .
H12B H 0.251658 0.127535 0.194808 0.055 Uiso 1 1 calc R U . . .
H12C H 0.262410 -0.023667 0.131382 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6185(4) 0.5309(6) 0.3980(3) 0.0178(10) Uani 1 1 d . . . . .
C14 C 0.6928(5) 0.5657(7) 0.4981(4) 0.0291(12) Uani 1 1 d . . . . .
H14A H 0.775631 0.540724 0.524566 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6460(5) 0.6370(8) 0.5598(4) 0.0376(15) Uani 1 1 d . . . . .
H15A H 0.695681 0.660598 0.628973 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5246(6) 0.6733(8) 0.5178(4) 0.0367(15) Uani 1 1 d . . . . .
H16A H 0.490955 0.726614 0.557518 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4527(5) 0.6315(6) 0.4181(4) 0.0244(11) Uani 1 1 d . . . . .
C18 C 0.3221(5) 0.6655(9) 0.3721(5) 0.0397(15) Uani 1 1 d . . . . .
H18A H 0.300913 0.728477 0.309883 0.060 Uiso 1 1 calc R U . . .
H18B H 0.301661 0.725972 0.420506 0.060 Uiso 1 1 calc R U . . .
H18C H 0.277596 0.564361 0.355577 0.060 Uiso 1 1 calc R U . . .
C19 C 0.8367(4) 0.4360(7) 0.3509(3) 0.0224(11) Uani 1 1 d . . . . .
C20 C 0.9064(5) 0.5589(7) 0.4120(4) 0.0301(12) Uani 1 1 d . . . . .
H20A H 0.868730 0.643968 0.430943 0.036 Uiso 1 1 calc R U . . .
C21 C 1.0296(5) 0.5597(9) 0.4458(4) 0.0390(15) Uani 1 1 d . . . . .
H21A H 1.075860 0.643810 0.488382 0.047 Uiso 1 1 calc R U . . .
C22 C 1.0847(4) 0.4386(10) 0.4177(4) 0.0402(15) Uani 1 1 d . . . . .
H22A H 1.169465 0.436909 0.442952 0.048 Uiso 1 1 calc R U . . .
C23 C 1.0173(5) 0.3187(8) 0.3527(5) 0.0377(15) Uani 1 1 d . . . . .
H23A H 1.055518 0.237844 0.330871 0.045 Uiso 1 1 calc R U . . .
C24 C 0.8950(5) 0.3170(7) 0.3198(4) 0.0304(12) Uani 1 1 d . . . . .
H24A H 0.849167 0.234304 0.275438 0.037 Uiso 1 1 calc R U . . .
C25 C 0.1236(4) 0.4495(9) 0.1303(4) 0.0275(11) Uani 1 1 d . . . . .
C26 C -0.0069(4) 0.4412(10) 0.0876(4) 0.0388(14) Uani 1 1 d . . . . .
H26A H -0.031546 0.398053 0.138737 0.058 Uiso 1 1 calc R U . . .
H26B H -0.036305 0.371240 0.027815 0.058 Uiso 1 1 calc R U . . .
H26C H -0.040466 0.548751 0.067735 0.058 Uiso 1 1 calc R U . . .
P1 P 0.99351(13) 0.88868(19) 0.18936(12) 0.0340(4) Uani 1 1 d . . . . .
F1 F 0.9967(4) 1.0545(5) 0.1365(4) 0.0692(13) Uani 1 1 d . . . . .
F2 F 1.0962(3) 0.9482(8) 0.2923(3) 0.0794(15) Uani 1 1 d . . . . .
F3 F 0.9886(4) 0.7205(5) 0.2381(3) 0.0591(11) Uani 1 1 d . . . . .
F4 F 0.8935(3) 0.9577(8) 0.2206(3) 0.0636(10) Uani 1 1 d . . . . .
F5 F 1.0922(3) 0.8181(5) 0.1556(3) 0.0511(10) Uani 1 1 d . . . . .
F6 F 0.8917(3) 0.8277(5) 0.0833(3) 0.0490(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 1.936(4) . ?
Cu1 N1 2.061(4) . ?
Cu1 N2 2.116(4) . ?
Cu1 N3 2.121(4) . ?
Si1 C19 1.871(5) . ?
Si1 C13 1.888(5) . ?
Si1 C1 1.888(5) . ?
Si1 C7 1.892(5) . ?
N1 C1 1.350(6) . ?
N1 C5 1.351(6) . ?
N2 C7 1.363(6) . ?
N2 C11 1.363(6) . ?
N3 C17 1.352(6) . ?
N3 C13 1.364(6) . ?
N4 C25 1.139(6) . ?
C1 C2 1.396(7) . ?
C2 C3 1.376(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.383(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.501(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.378(7) . ?
C8 C9 1.383(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.366(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.403(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.486(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.381(7) . ?
C14 C15 1.386(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.385(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.487(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.391(8) . ?
C19 C24 1.407(8) . ?
C20 C21 1.384(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.373(10) . ?
C21 H21A 0.9500 . ?
C22 C23 1.386(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.376(8) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.461(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
P1 F2 1.575(4) . ?
P1 F3 1.585(4) . ?
P1 F4 1.589(4) . ?
P1 F1 1.592(4) . ?
P1 F5 1.602(4) . ?
P1 F6 1.603(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 Cu1 N1 122.16(18) . . ?
N4 Cu1 N2 115.8(2) . . ?
N1 Cu1 N2 99.35(15) . . ?
N4 Cu1 N3 117.36(17) . . ?
N1 Cu1 N3 97.65(16) . . ?
N2 Cu1 N3 100.65(16) . . ?
C19 Si1 C13 113.4(2) . . ?
C19 Si1 C1 108.5(2) . . ?
C13 Si1 C1 107.6(2) . . ?
C19 Si1 C7 113.1(3) . . ?
C13 Si1 C7 104.0(2) . . ?
C1 Si1 C7 110.0(2) . . ?
C1 N1 C5 119.8(4) . . ?
C1 N1 Cu1 113.4(3) . . ?
C5 N1 Cu1 126.8(3) . . ?
C7 N2 C11 118.8(4) . . ?
C7 N2 Cu1 115.0(3) . . ?
C11 N2 Cu1 125.6(3) . . ?
C17 N3 C13 118.8(4) . . ?
C17 N3 Cu1 126.0(3) . . ?
C13 N3 Cu1 114.9(3) . . ?
C25 N4 Cu1 176.1(5) . . ?
N1 C1 C2 121.1(5) . . ?
N1 C1 Si1 117.4(3) . . ?
C2 C1 Si1 121.5(4) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
N1 C5 C4 120.9(5) . . ?
N1 C5 C6 118.4(5) . . ?
C4 C5 C6 120.7(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 121.7(5) . . ?
N2 C7 Si1 114.0(3) . . ?
C8 C7 Si1 124.2(4) . . ?
C7 C8 C9 119.1(5) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 119.1(6) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
N2 C11 C10 121.0(5) . . ?
N2 C11 C12 118.2(5) . . ?
C10 C11 C12 120.8(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 121.5(4) . . ?
N3 C13 Si1 114.0(3) . . ?
C14 C13 Si1 124.5(4) . . ?
C13 C14 C15 119.8(5) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C14 C15 C16 118.3(5) . . ?
C14 C15 H15A 120.8 . . ?
C16 C15 H15A 120.8 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
N3 C17 C16 121.5(5) . . ?
N3 C17 C18 117.5(5) . . ?
C16 C17 C18 121.0(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 117.7(5) . . ?
C20 C19 Si1 120.7(4) . . ?
C24 C19 Si1 121.5(4) . . ?
C21 C20 C19 121.3(5) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C22 C21 C20 119.8(6) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 120.4(5) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C24 C23 C22 119.8(6) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C19 120.9(6) . . ?
C23 C24 H24A 119.5 . . ?
C19 C24 H24A 119.5 . . ?
N4 C25 C26 179.9(9) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F2 P1 F3 91.4(3) . . ?
F2 P1 F4 91.5(3) . . ?
F3 P1 F4 90.8(3) . . ?
F2 P1 F1 90.5(3) . . ?
F3 P1 F1 177.9(3) . . ?
F4 P1 F1 90.0(3) . . ?
F2 P1 F5 89.7(2) . . ?
F3 P1 F5 89.2(2) . . ?
F4 P1 F5 178.8(3) . . ?
F1 P1 F5 89.8(2) . . ?
F2 P1 F6 178.4(3) . . ?
F3 P1 F6 89.1(2) . . ?
F4 P1 F6 90.1(2) . . ?
F1 P1 F6 89.0(3) . . ?
F5 P1 F6 88.7(2) . . ?

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
C5 N1 C1 C2 0.2(7) . . . . ?
Cu1 N1 C1 C2 -177.1(4) . . . . ?
C5 N1 C1 Si1 178.8(4) . . . . ?
Cu1 N1 C1 Si1 1.6(5) . . . . ?
C19 Si1 C1 N1 178.5(4) . . . . ?
C13 Si1 C1 N1 -58.5(4) . . . . ?
C7 Si1 C1 N1 54.3(4) . . . . ?
C19 Si1 C1 C2 -2.8(5) . . . . ?
C13 Si1 C1 C2 120.2(4) . . . . ?
C7 Si1 C1 C2 -127.1(4) . . . . ?
N1 C1 C2 C3 -0.3(8) . . . . ?
Si1 C1 C2 C3 -178.9(4) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C1 N1 C5 C4 0.1(7) . . . . ?
Cu1 N1 C5 C4 176.9(4) . . . . ?
C1 N1 C5 C6 -179.4(5) . . . . ?
Cu1 N1 C5 C6 -2.5(7) . . . . ?
C3 C4 C5 N1 -0.2(8) . . . . ?
C3 C4 C5 C6 179.2(5) . . . . ?
C11 N2 C7 C8 -2.9(7) . . . . ?
Cu1 N2 C7 C8 168.2(4) . . . . ?
C11 N2 C7 Si1 -179.7(3) . . . . ?
Cu1 N2 C7 Si1 -8.6(4) . . . . ?
C19 Si1 C7 N2 -169.6(3) . . . . ?
C13 Si1 C7 N2 66.9(4) . . . . ?
C1 Si1 C7 N2 -48.1(4) . . . . ?
C19 Si1 C7 C8 13.6(5) . . . . ?
C13 Si1 C7 C8 -109.8(5) . . . . ?
C1 Si1 C7 C8 135.1(4) . . . . ?
N2 C7 C8 C9 -0.1(8) . . . . ?
Si1 C7 C8 C9 176.5(4) . . . . ?
C7 C8 C9 C10 2.5(8) . . . . ?
C8 C9 C10 C11 -1.9(8) . . . . ?
C7 N2 C11 C10 3.4(7) . . . . ?
Cu1 N2 C11 C10 -166.6(4) . . . . ?
C7 N2 C11 C12 -176.2(5) . . . . ?
Cu1 N2 C11 C12 13.7(6) . . . . ?
C9 C10 C11 N2 -1.1(8) . . . . ?
C9 C10 C11 C12 178.6(5) . . . . ?
C17 N3 C13 C14 4.2(7) . . . . ?
Cu1 N3 C13 C14 -169.0(4) . . . . ?
C17 N3 C13 Si1 -177.1(4) . . . . ?
Cu1 N3 C13 Si1 9.7(4) . . . . ?
C19 Si1 C13 N3 169.2(3) . . . . ?
C1 Si1 C13 N3 49.2(4) . . . . ?
C7 Si1 C13 N3 -67.6(4) . . . . ?
C19 Si1 C13 C14 -12.2(5) . . . . ?
C1 Si1 C13 C14 -132.2(5) . . . . ?
C7 Si1 C13 C14 111.1(5) . . . . ?
N3 C13 C14 C15 -2.8(8) . . . . ?
Si1 C13 C14 C15 178.6(5) . . . . ?
C13 C14 C15 C16 -0.7(9) . . . . ?
C14 C15 C16 C17 2.9(10) . . . . ?
C13 N3 C17 C16 -1.9(8) . . . . ?
Cu1 N3 C17 C16 170.4(4) . . . . ?
C13 N3 C17 C18 177.9(5) . . . . ?
Cu1 N3 C17 C18 -9.7(7) . . . . ?
C15 C16 C17 N3 -1.6(9) . . . . ?
C15 C16 C17 C18 178.6(6) . . . . ?
C13 Si1 C19 C20 -33.5(5) . . . . ?
C1 Si1 C19 C20 85.9(5) . . . . ?
C7 Si1 C19 C20 -151.7(4) . . . . ?
C13 Si1 C19 C24 150.9(4) . . . . ?
C1 Si1 C19 C24 -89.6(5) . . . . ?
C7 Si1 C19 C24 32.8(5) . . . . ?
C24 C19 C20 C21 -3.5(8) . . . . ?
Si1 C19 C20 C21 -179.2(4) . . . . ?
C19 C20 C21 C22 0.9(9) . . . . ?
C20 C21 C22 C23 2.4(9) . . . . ?
C21 C22 C23 C24 -3.0(9) . . . . ?
C22 C23 C24 C19 0.3(9) . . . . ?
C20 C19 C24 C23 2.9(8) . . . . ?
Si1 C19 C24 C23 178.6(4) . . . . ?

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1833560'
_audit_update_record             
;
2018-03-29 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Alex Plajer'
_cambridge_user_crsid            ajp233
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AP_39
_cambridge_data_id               DW_B1_0219
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H23 Cl2 Fe N3 Si'
_chemical_formula_sum            'C24 H23 Cl2 Fe N3 Si'
_chemical_formula_weight         508.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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                   20.9935(5)
_cell_length_b                   10.2893(2)
_cell_length_c                   22.4986(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.9540(10)
_cell_angle_gamma                90
_cell_volume                     4848.32(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7307
_cell_measurement_theta_min      3.94
_cell_measurement_theta_max      66.56

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.614
_shelx_estimated_absorpt_T_min   0.233
_shelx_estimated_absorpt_T_max   0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4515
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13623
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.939
_diffrn_reflns_theta_max         66.626
_diffrn_reflns_theta_full        66.626
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4242
_reflns_number_gt                3489
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0396P)²+3.7772P] 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         4242
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.057

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 0.23371(2) 0.59056(4) 0.61380(2) 0.02132(11) Uani 1 1 d . . . . .
Cl1 Cl 0.16365(3) 0.44825(6) 0.65240(3) 0.02952(15) Uani 1 1 d . . . . .
Cl2 Cl 0.20883(4) 0.79377(6) 0.58364(3) 0.04395(19) Uani 1 1 d . . . . .
Si1 Si 0.38708(3) 0.46240(7) 0.61530(3) 0.02289(16) Uani 1 1 d . . . . .
N1 N 0.30132(9) 0.58691(19) 0.68813(9) 0.0238(4) Uani 1 1 d . . . . .
N2 N 0.26923(9) 0.48054(19) 0.54439(9) 0.0214(4) Uani 1 1 d . . . . .
N3 N 0.40083(11) 0.2087(2) 0.64774(10) 0.0345(5) Uani 1 1 d . . . . .
C1 C 0.35204(11) 0.5040(2) 0.68777(11) 0.0241(5) Uani 1 1 d . . . . .
C2 C 0.38286(12) 0.4629(3) 0.74107(12) 0.0321(6) Uani 1 1 d . . . . .
H2A H 0.417817 0.404356 0.740571 0.039 Uiso 1 1 calc R U . . .
C3 C 0.36301(14) 0.5065(3) 0.79468(13) 0.0400(7) Uani 1 1 d . . . . .
H3A H 0.382956 0.476446 0.831310 0.048 Uiso 1 1 calc R U . . .
C4 C 0.31380(14) 0.5942(3) 0.79392(13) 0.0405(7) Uani 1 1 d . . . . .
H4A H 0.300641 0.628417 0.830316 0.049 Uiso 1 1 calc R U . . .
C5 C 0.28322(12) 0.6330(3) 0.74046(11) 0.0301(6) Uani 1 1 d . . . . .
C6 C 0.22889(14) 0.7275(3) 0.73996(13) 0.0421(7) Uani 1 1 d . . . . .
H6A H 0.189847 0.685668 0.722959 0.063 Uiso 1 1 calc R U . . .
H6B H 0.238586 0.803316 0.715788 0.063 Uiso 1 1 calc R U . . .
H6C H 0.222691 0.755450 0.780806 0.063 Uiso 1 1 calc R U . . .
C7 C 0.32939(11) 0.4281(2) 0.54950(11) 0.0227(5) Uani 1 1 d . . . . .
C8 C 0.35114(12) 0.3522(2) 0.50456(11) 0.0279(6) Uani 1 1 d . . . . .
H8A H 0.393125 0.317385 0.508600 0.034 Uiso 1 1 calc R U . . .
C9 C 0.31249(13) 0.3264(2) 0.45374(11) 0.0292(6) Uani 1 1 d . . . . .
H9A H 0.327231 0.273438 0.422938 0.035 Uiso 1 1 calc R U . . .
C10 C 0.25219(13) 0.3791(2) 0.44880(11) 0.0279(6) Uani 1 1 d . . . . .
H10A H 0.224636 0.362681 0.414337 0.034 Uiso 1 1 calc R U . . .
C11 C 0.23160(11) 0.4566(2) 0.49447(11) 0.0239(5) Uani 1 1 d . . . . .
C12 C 0.16625(12) 0.5160(3) 0.48940(12) 0.0344(6) Uani 1 1 d . . . . .
H12A H 0.145697 0.502855 0.526742 0.052 Uiso 1 1 calc R U . . .
H12B H 0.140580 0.474656 0.456624 0.052 Uiso 1 1 calc R U . . .
H12C H 0.169757 0.609308 0.481516 0.052 Uiso 1 1 calc R U . . .
C13 C 0.43571(12) 0.3118(3) 0.63062(11) 0.0287(6) Uani 1 1 d . . . . .
C14 C 0.50124(13) 0.3044(3) 0.62760(14) 0.0392(7) Uani 1 1 d . . . . .
H14A H 0.524329 0.376695 0.613954 0.047 Uiso 1 1 calc R U . . .
C15 C 0.53290(15) 0.1908(3) 0.64463(15) 0.0505(9) Uani 1 1 d . . . . .
H15A H 0.577916 0.184096 0.643335 0.061 Uiso 1 1 calc R U . . .
C16 C 0.49779(17) 0.0888(3) 0.66331(14) 0.0508(9) Uani 1 1 d . . . . .
H16A H 0.518639 0.010726 0.676106 0.061 Uiso 1 1 calc R U . . .
C17 C 0.43141(16) 0.0984(3) 0.66376(13) 0.0422(7) Uani 1 1 d . . . . .
C18 C 0.39066(19) -0.0136(3) 0.68183(16) 0.0611(10) Uani 1 1 d . . . . .
H18A H 0.346520 -0.000181 0.665914 0.092 Uiso 1 1 calc R U . . .
H18B H 0.391966 -0.018725 0.725388 0.092 Uiso 1 1 calc R U . . .
H18C H 0.407027 -0.094783 0.665917 0.092 Uiso 1 1 calc R U . . .
C19 C 0.43845(11) 0.6024(3) 0.59635(12) 0.0276(6) Uani 1 1 d . . . . .
C20 C 0.48694(13) 0.6439(3) 0.63790(14) 0.0368(7) Uani 1 1 d . . . . .
H20A H 0.492513 0.601237 0.675355 0.044 Uiso 1 1 calc R U . . .
C21 C 0.52679(14) 0.7455(3) 0.62544(16) 0.0449(8) Uani 1 1 d . . . . .
H21A H 0.559979 0.771161 0.653865 0.054 Uiso 1 1 calc R U . . .
C22 C 0.51843(14) 0.8098(3) 0.57180(15) 0.0449(8) Uani 1 1 d . . . . .
H22A H 0.545730 0.880139 0.563407 0.054 Uiso 1 1 calc R U . . .
C23 C 0.47063(14) 0.7726(3) 0.53026(15) 0.0443(8) Uani 1 1 d . . . . .
H23A H 0.464691 0.817696 0.493454 0.053 Uiso 1 1 calc R U . . .
C24 C 0.43100(13) 0.6685(3) 0.54238(13) 0.0357(7) Uani 1 1 d . . . . .
H24A H 0.398470 0.642383 0.513385 0.043 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 N2 2.106(2) . ?
Fe1 N1 2.118(2) . ?
Fe1 Cl2 2.2486(8) . ?
Fe1 Cl1 2.2885(7) . ?
Si1 C19 1.866(3) . ?
Si1 C13 1.874(3) . ?
Si1 C7 1.880(2) . ?
Si1 C1 1.884(3) . ?
N1 C5 1.348(3) . ?
N1 C1 1.365(3) . ?
N2 C11 1.350(3) . ?
N2 C7 1.371(3) . ?
N3 C17 1.341(4) . ?
N3 C13 1.360(3) . ?
C1 C2 1.389(3) . ?
C2 C3 1.378(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.371(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.498(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.380(3) . ?
C8 C9 1.381(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.375(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.393(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.499(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.384(4) . ?
C14 C15 1.386(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.366(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.398(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.508(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.391(4) . ?
C19 C20 1.401(4) . ?
C20 C21 1.380(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.377(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.378(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.395(4) . ?
C23 H23A 0.9500 . ?
C24 H24A 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
N2 Fe1 N1 108.88(8) . . ?
N2 Fe1 Cl2 111.27(6) . . ?
N1 Fe1 Cl2 112.57(6) . . ?
N2 Fe1 Cl1 101.96(6) . . ?
N1 Fe1 Cl1 95.87(6) . . ?
Cl2 Fe1 Cl1 124.58(3) . . ?
C19 Si1 C13 111.35(11) . . ?
C19 Si1 C7 108.42(11) . . ?
C13 Si1 C7 107.62(11) . . ?
C19 Si1 C1 106.77(11) . . ?
C13 Si1 C1 105.60(12) . . ?
C7 Si1 C1 117.09(10) . . ?
C5 N1 C1 119.5(2) . . ?
C5 N1 Fe1 117.99(16) . . ?
C1 N1 Fe1 119.16(16) . . ?
C11 N2 C7 118.7(2) . . ?
C11 N2 Fe1 119.85(15) . . ?
C7 N2 Fe1 121.38(16) . . ?
C17 N3 C13 118.6(2) . . ?
N1 C1 C2 120.2(2) . . ?
N1 C1 Si1 119.90(18) . . ?
C2 C1 Si1 119.45(19) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C4 C3 C2 118.5(3) . . ?
C4 C3 H3A 120.8 . . ?
C2 C3 H3A 120.8 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
N1 C5 C4 121.0(2) . . ?
N1 C5 C6 118.8(2) . . ?
C4 C5 C6 120.1(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 120.7(2) . . ?
N2 C7 Si1 122.11(17) . . ?
C8 C7 Si1 117.09(18) . . ?
C7 C8 C9 120.7(2) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C10 C9 C8 118.4(2) . . ?
C10 C9 H9A 120.8 . . ?
C8 C9 H9A 120.8 . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
N2 C11 C10 121.6(2) . . ?
N2 C11 C12 118.0(2) . . ?
C10 C11 C12 120.4(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 121.8(3) . . ?
N3 C13 Si1 113.57(18) . . ?
C14 C13 Si1 124.5(2) . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C16 C15 C14 118.3(3) . . ?
C16 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
N3 C17 C16 121.1(3) . . ?
N3 C17 C18 116.7(3) . . ?
C16 C17 C18 122.2(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 117.8(2) . . ?
C24 C19 Si1 123.0(2) . . ?
C20 C19 Si1 119.2(2) . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C19 C24 C23 120.9(3) . . ?
C19 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?

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
C5 N1 C1 C2 2.9(3) . . . . ?
Fe1 N1 C1 C2 -155.92(19) . . . . ?
C5 N1 C1 Si1 -169.10(18) . . . . ?
Fe1 N1 C1 Si1 32.0(2) . . . . ?
C19 Si1 C1 N1 78.8(2) . . . . ?
C13 Si1 C1 N1 -162.61(18) . . . . ?
C7 Si1 C1 N1 -42.9(2) . . . . ?
C19 Si1 C1 C2 -93.3(2) . . . . ?
C13 Si1 C1 C2 25.3(2) . . . . ?
C7 Si1 C1 C2 145.0(2) . . . . ?
N1 C1 C2 C3 -0.7(4) . . . . ?
Si1 C1 C2 C3 171.3(2) . . . . ?
C1 C2 C3 C4 -2.1(4) . . . . ?
C2 C3 C4 C5 2.8(4) . . . . ?
C1 N1 C5 C4 -2.3(4) . . . . ?
Fe1 N1 C5 C4 156.8(2) . . . . ?
C1 N1 C5 C6 177.9(2) . . . . ?
Fe1 N1 C5 C6 -23.0(3) . . . . ?
C3 C4 C5 N1 -0.6(4) . . . . ?
C3 C4 C5 C6 179.2(3) . . . . ?
C11 N2 C7 C8 0.0(3) . . . . ?
Fe1 N2 C7 C8 177.59(18) . . . . ?
C11 N2 C7 Si1 176.77(17) . . . . ?
Fe1 N2 C7 Si1 -5.6(3) . . . . ?
C19 Si1 C7 N2 -93.7(2) . . . . ?
C13 Si1 C7 N2 145.71(19) . . . . ?
C1 Si1 C7 N2 27.1(2) . . . . ?
C19 Si1 C7 C8 83.2(2) . . . . ?
C13 Si1 C7 C8 -37.4(2) . . . . ?
C1 Si1 C7 C8 -156.02(19) . . . . ?
N2 C7 C8 C9 -0.7(4) . . . . ?
Si1 C7 C8 C9 -177.7(2) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C7 N2 C11 C10 0.8(3) . . . . ?
Fe1 N2 C11 C10 -176.84(18) . . . . ?
C7 N2 C11 C12 -179.3(2) . . . . ?
Fe1 N2 C11 C12 3.0(3) . . . . ?
C9 C10 C11 N2 -0.9(4) . . . . ?
C9 C10 C11 C12 179.3(2) . . . . ?
C17 N3 C13 C14 2.0(4) . . . . ?
C17 N3 C13 Si1 -175.5(2) . . . . ?
C19 Si1 C13 N3 176.71(18) . . . . ?
C7 Si1 C13 N3 -64.6(2) . . . . ?
C1 Si1 C13 N3 61.2(2) . . . . ?
C19 Si1 C13 C14 -0.8(3) . . . . ?
C7 Si1 C13 C14 117.9(2) . . . . ?
C1 Si1 C13 C14 -116.3(2) . . . . ?
N3 C13 C14 C15 -2.6(4) . . . . ?
Si1 C13 C14 C15 174.7(2) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C15 C16 C17 1.5(5) . . . . ?
C13 N3 C17 C16 0.3(4) . . . . ?
C13 N3 C17 C18 -179.4(3) . . . . ?
C15 C16 C17 N3 -2.1(5) . . . . ?
C15 C16 C17 C18 177.6(3) . . . . ?
C13 Si1 C19 C24 120.2(2) . . . . ?
C7 Si1 C19 C24 2.0(2) . . . . ?
C1 Si1 C19 C24 -125.0(2) . . . . ?
C13 Si1 C19 C20 -59.7(2) . . . . ?
C7 Si1 C19 C20 -177.9(2) . . . . ?
C1 Si1 C19 C20 55.1(2) . . . . ?
C24 C19 C20 C21 -1.1(4) . . . . ?
Si1 C19 C20 C21 178.9(2) . . . . ?
C19 C20 C21 C22 1.3(4) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C20 C19 C24 C23 0.0(4) . . . . ?
Si1 C19 C24 C23 -180.0(2) . . . . ?
C22 C23 C24 C19 0.9(4) . . . . ?

