# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_reducted
_database_code_depnum_ccdc_archive 'CCDC 1835954'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_audit_creation_date             2017-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        Pnma
_chemical_formula_moiety         'C12 H24 P Si2 Tb, C8 H8'
_chemical_formula_sum            'C20 H32 P Si2 Tb'
_chemical_formula_weight         518.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H32 Si2 P1 Tb1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   12.8319(7)
_cell_length_b                   18.8787(12)
_cell_length_c                   9.3269(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2259.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3935
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.2900
_cell_measurement_theta_min      3.8120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.307
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16921
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         30.293
_diffrn_reflns_theta_min         3.172
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00  104.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6191  178.0000  -30.0000 69

#__ type_ start__ end____ width___ exp.time_
  2 omega  -60.00   33.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6191  -77.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   83.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6191   57.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
  4 omega   -8.00   27.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.7128  -99.0000   90.0000 35
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0055727000
_diffrn_orient_matrix_UB_12      -0.0368577000
_diffrn_orient_matrix_UB_13      0.0126431000
_diffrn_orient_matrix_UB_21      -0.0119939000
_diffrn_orient_matrix_UB_22      0.0052954000
_diffrn_orient_matrix_UB_23      0.0734678000
_diffrn_orient_matrix_UB_31      -0.0536626000
_diffrn_orient_matrix_UB_32      -0.0050101000
_diffrn_orient_matrix_UB_33      -0.0150870000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2197
_reflns_number_total             3273
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.448
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         3273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+2.5840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0587
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C1(H1), C4(H4)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.30000(2) 0.7500 0.49968(3) 0.02348(7) Uani 1 2 d S T P . .
P1 P 0.37137(9) 0.7500 0.20755(12) 0.0205(2) Uani 1 2 d S T P . .
Si1 Si 0.41933(7) 0.58741(5) 0.25962(10) 0.0256(2) Uani 1 1 d . . . . .
C7 C 0.5620(3) 0.67025(19) 0.5215(4) 0.0364(9) Uani 1 1 d . . . . .
H7A H 0.6351 0.6743 0.4919 0.055 Uiso 1 1 calc GR . . . .
H7B H 0.5410 0.6204 0.5193 0.055 Uiso 1 1 calc GR . . . .
H7C H 0.5541 0.6887 0.6191 0.055 Uiso 1 1 calc GR . . . .
C10 C 0.3406(3) 0.58189(19) 0.0930(4) 0.0434(10) Uani 1 1 d . . . . .
H10A H 0.2724 0.6039 0.1091 0.065 Uiso 1 1 calc GR . . . .
H10B H 0.3310 0.5321 0.0665 0.065 Uiso 1 1 calc GR . . . .
H10C H 0.3768 0.6068 0.0154 0.065 Uiso 1 1 calc GR . . . .
C2 C 0.1768(3) 0.6602(2) 0.6119(4) 0.0375(9) Uani 1 1 d . . . . .
H2 H 0.1535 0.6137 0.5898 0.045 Uiso 1 1 calc R . . . .
C5 C 0.4297(2) 0.68248(16) 0.3129(3) 0.0208(7) Uani 1 1 d . . . . .
C8 C 0.5517(3) 0.55037(19) 0.2207(4) 0.0425(10) Uani 1 1 d . . . . .
H8A H 0.5451 0.5010 0.1898 0.064 Uiso 1 1 calc GR . . . .
H8B H 0.5947 0.5526 0.3074 0.064 Uiso 1 1 calc GR . . . .
H8C H 0.5847 0.5781 0.1444 0.064 Uiso 1 1 calc GR . . . .
C3 C 0.2667(3) 0.6602(2) 0.6975(4) 0.0394(9) Uani 1 1 d . . . . .
H3 H 0.2898 0.6137 0.7201 0.047 Uiso 1 1 calc R . . . .
C1 C 0.1130(3) 0.71266(19) 0.5512(4) 0.0360(9) Uani 1 1 d . . . . .
H1 H 0.0568 0.6933 0.4977 0.043 Uiso 1 1 calc R . . . .
C6 C 0.4942(2) 0.71239(16) 0.4202(3) 0.0236(7) Uani 1 1 d . . . . .
C9 C 0.3565(3) 0.53166(19) 0.4001(4) 0.0426(10) Uani 1 1 d . . . . .
H9A H 0.2846 0.5476 0.4150 0.064 Uiso 1 1 calc GR . . . .
H9B H 0.3955 0.5360 0.4901 0.064 Uiso 1 1 calc GR . . . .
H9C H 0.3564 0.4820 0.3692 0.064 Uiso 1 1 calc GR . . . .
C4 C 0.3301(3) 0.7125(2) 0.7571(4) 0.0443(10) Uani 1 1 d . . . . .
H4 H 0.3866 0.6933 0.8102 0.053 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 P1 2.8745(12) . ?
Tb1 C5 2.726(3) 8_575 ?
Tb1 C5 2.726(3) . ?
Tb1 C6 2.695(3) 8_575 ?
Tb1 C6 2.695(3) . ?
P1 C5 1.775(3) 8_575 ?
P1 C5 1.775(3) . ?
Si1 C10 1.857(4) . ?
Si1 C5 1.867(3) . ?
Si1 C8 1.873(3) . ?
Si1 C9 1.864(4) . ?
C7 C6 1.511(4) . ?
C2 C3 1.403(5) . ?
C2 C1 1.403(5) . ?
C5 C6 1.416(4) . ?
C3 C4 1.396(5) . ?
C1 C1 1.410(7) 8_575 ?
C6 C6 1.420(6) 8_575 ?
C4 C4 1.415(8) 8_575 ?

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
C5 Tb1 P1 36.83(6) 8_575 . ?
C5 Tb1 P1 36.83(6) . . ?
C5 Tb1 C5 55.76(13) . 8_575 ?
C6 Tb1 P1 56.27(7) . . ?
C6 Tb1 P1 56.27(7) 8_575 . ?
C6 Tb1 C5 51.90(9) . 8_575 ?
C6 Tb1 C5 51.90(9) 8_575 . ?
C6 Tb1 C5 30.28(9) 8_575 8_575 ?
C6 Tb1 C5 30.28(9) . . ?
C6 Tb1 C6 30.56(13) . 8_575 ?
C5 P1 Tb1 67.02(10) 8_575 . ?
C5 P1 Tb1 67.02(10) . . ?
C5 P1 C5 91.8(2) . 8_575 ?
C10 Si1 C5 108.39(15) . . ?
C10 Si1 C8 108.08(18) . . ?
C10 Si1 C9 108.75(18) . . ?
C5 Si1 C8 110.24(16) . . ?
C9 Si1 C5 112.74(16) . . ?
C9 Si1 C8 108.53(17) . . ?
C1 C2 C3 135.2(4) . . ?
P1 C5 Tb1 76.15(11) . . ?
P1 C5 Si1 120.87(17) . . ?
Si1 C5 Tb1 125.18(14) . . ?
C6 C5 Tb1 73.65(17) . . ?
C6 C5 P1 110.6(2) . . ?
C6 C5 Si1 127.8(2) . . ?
C4 C3 C2 134.9(4) . . ?
C2 C1 C1 134.8(2) . 8_575 ?
C7 C6 Tb1 120.0(2) . . ?
C5 C6 Tb1 76.06(17) . . ?
C5 C6 C7 124.7(3) . . ?
C5 C6 C6 113.50(17) . 8_575 ?
C6 C6 Tb1 74.72(7) 8_575 . ?
C6 C6 C7 121.75(19) 8_575 . ?
C3 C4 C4 135.1(2) . 8_575 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_reducted_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1835955'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        P21/c
_chemical_formula_moiety         'C12 H24 Er P Si2, C8 H8'
_chemical_formula_sum            'C20 H32 Er P Si2'
_chemical_formula_weight         526.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H32 Si2 P1 Er1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1266(6)
_cell_length_b                   10.8150(4)
_cell_length_c                   14.2560(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.164(4)
_cell_angle_gamma                90
_cell_volume                     2322.73(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4423
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.3580
_cell_measurement_theta_min      3.2700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pinkish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16674
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         30.251
_diffrn_reflns_theta_min         3.277
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -58.00   39.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4628  -57.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   55.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4628  -99.0000  150.0000 75

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   85.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4628   57.0000   30.0000 97
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0188748000
_diffrn_orient_matrix_UB_12      0.0116621000
_diffrn_orient_matrix_UB_13      -0.0428933000
_diffrn_orient_matrix_UB_21      0.0250557000
_diffrn_orient_matrix_UB_22      -0.0553235000
_diffrn_orient_matrix_UB_23      0.0059861000
_diffrn_orient_matrix_UB_31      -0.0350963000
_diffrn_orient_matrix_UB_32      -0.0332284000
_diffrn_orient_matrix_UB_33      -0.0249443000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4537
_reflns_number_total             6138
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.492
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6138
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+0.0695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0691
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2 \\sim C2-C3
 with sigma of 0.015
 C2-C3 \\sim C3-C4
 with sigma of 0.015
 C3-C4 \\sim C4-C5
 with sigma of 0.015
 C4-C5 \\sim C5-C6
 with sigma of 0.015
 C5-C6 \\sim C6-C7
 with sigma of 0.015
 C6-C7 \\sim C7-C8
 with sigma of 0.015
 C7-C8 \\sim C8-C1
 with sigma of 0.015
 C8-C1 \\sim C1-C2
 with sigma of 0.015
 C1B-C2B \\sim C2B-C3B
 with sigma of 0.015
 C2B-C3B \\sim C3B-C4B
 with sigma of 0.015
 C3B-C4B \\sim C4B-C5B
 with sigma of 0.015
 C4B-C5B \\sim C5B-C6B
 with sigma of 0.015
 C5B-C6B \\sim C6B-C7B
 with sigma of 0.015
 C6B-C7B \\sim C7B-C8B
 with sigma of 0.015
 C7B-C8B \\sim C8B-C1B
 with sigma of 0.015
 C8B-C1B \\sim C1B-C2B
 with sigma of 0.015
3. Restrained planarity
 C5, C4, C7, C3, C1, C8, C6, C2
 with sigma of 0.1
 C3B, C2B, C6B, C5B, C7B, C4B, C8B, C1B
 with sigma of 0.1
4. Rigid bond restraints
 C5, C4, C3, C2, C1, C6, C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4B, C5B, C6B, C7B, C8B, C3B, C2B, C1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1B, C2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2B, C3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3B, C4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4B, C5B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5B, C6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6B, C7B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7B, C8B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8B, C1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1 \\sim C6 \\sim C7 \\sim C8: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C4B \\sim C5B \\sim C6B \\sim C7B \\sim C8B \\sim C3B \\sim C2B \\sim C1B:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C1 \\sim C2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C2 \\sim C3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C3 \\sim C4: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C4 \\sim C5: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C5 \\sim C6: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C6 \\sim C7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C7 \\sim C8: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C8 \\sim C1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C1B \\sim C2B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C2B \\sim C3B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C3B \\sim C4B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C4B \\sim C5B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C5B \\sim C6B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C6B \\sim C7B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C7B \\sim C8B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C8B \\sim C1B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C4B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C7B)
\\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C2B) \\sim Ueq,
Uanis(C1B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
6. Same fragment restrains
{C4B, C5B, C6B, C7B, C8B, C3B, C2B, C1B} sigma for 1-2: 0.02, 1-3: 0.02
as
{C5, C4, C3, C2, C1, C6, C7, C8}
7. Others
 Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=
 Sof(C8B)=Sof(H8B)=Sof(C3B)=Sof(H3B)=Sof(C2B)=Sof(H2B)=Sof(C1B)=Sof(H1B)=1-
 FVAR(1)
 Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=Sof(C2)=Sof(H2)=Sof(C1)=
 Sof(H1)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=FVAR(1)
8.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C2(H2), C1(H1), C6(H6), C7(H7), C8(H8), C4B(H4B),
 C5B(H5B), C6B(H6B), C7B(H7B), C8B(H8B), C3B(H3B), C2B(H2B), C1B(H1B)
8.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C18(H18A,
 H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.68321(2) 0.55039(2) 0.31212(2) 0.03074(6) Uani 1 1 d . . . . .
P1 P 0.83172(7) 0.39735(9) 0.30984(7) 0.0292(2) Uani 1 1 d . . . . .
Si5 Si 0.71437(8) 0.20617(10) 0.41188(8) 0.0357(3) Uani 1 1 d . . . . .
Si10 Si 0.93684(8) 0.65045(11) 0.30051(9) 0.0425(3) Uani 1 1 d . . . . .
C13 C 0.7220(3) 0.4592(4) 0.5573(3) 0.0472(11) Uani 1 1 d . . . . .
H13A H 0.6773 0.5250 0.5557 0.071 Uiso 1 1 calc GR . . . .
H13B H 0.7660 0.4721 0.6111 0.071 Uiso 1 1 calc GR . . . .
H13C H 0.6930 0.3789 0.5635 0.071 Uiso 1 1 calc GR . . . .
C20 C 0.9435(3) 0.6013(4) 0.1771(3) 0.0553(13) Uani 1 1 d . U . . .
H20A H 0.9558 0.5124 0.1753 0.083 Uiso 1 1 calc GR . . . .
H20B H 0.9912 0.6468 0.1502 0.083 Uiso 1 1 calc GR . . . .
H20C H 0.8869 0.6187 0.1404 0.083 Uiso 1 1 calc GR . . . .
C10 C 0.7671(3) 0.4617(3) 0.4680(3) 0.0302(9) Uani 1 1 d . . . . .
C16 C 0.7059(4) 0.1356(5) 0.2930(4) 0.0732(17) Uani 1 1 d . U . . .
H16A H 0.6782 0.0539 0.2954 0.110 Uiso 1 1 calc GR . . . .
H16B H 0.7655 0.1269 0.2717 0.110 Uiso 1 1 calc GR . . . .
H16C H 0.6698 0.1886 0.2489 0.110 Uiso 1 1 calc GR . . . .
C17 C 0.6008(3) 0.2080(4) 0.4540(4) 0.0604(14) Uani 1 1 d . U . . .
H17A H 0.5642 0.2698 0.4184 0.091 Uiso 1 1 calc GR . . . .
H17B H 0.6052 0.2288 0.5212 0.091 Uiso 1 1 calc GR . . . .
H17C H 0.5736 0.1262 0.4445 0.091 Uiso 1 1 calc GR . . . .
C11 C 0.8192(3) 0.5630(3) 0.4421(3) 0.0320(9) Uani 1 1 d . . . . .
C9 C 0.7644(2) 0.3638(3) 0.4021(2) 0.0252(8) Uani 1 1 d . . . . .
C5 C 0.5847(10) 0.7067(14) 0.3800(8) 0.045(3) Uani 0.56(3) 1 d D U P A 1
H5 H 0.5811 0.7500 0.4375 0.055 Uiso 0.56(3) 1 calc R . P A 1
C4 C 0.5375(9) 0.5951(16) 0.3765(11) 0.042(3) Uani 0.56(3) 1 d D U P A 1
H4 H 0.5098 0.5789 0.4324 0.050 Uiso 0.56(3) 1 calc R . P A 1
C3 C 0.5222(9) 0.5018(13) 0.3083(16) 0.047(4) Uani 0.56(3) 1 d D U P A 1
H3 H 0.4863 0.4372 0.3294 0.057 Uiso 0.56(3) 1 calc R . P A 1
C2 C 0.5463(11) 0.4797(13) 0.2171(16) 0.053(4) Uani 0.56(3) 1 d D U P A 1
H2 H 0.5228 0.4043 0.1914 0.063 Uiso 0.56(3) 1 calc R . P A 1
C1 C 0.5973(12) 0.5434(18) 0.1549(10) 0.054(4) Uani 0.56(3) 1 d D U P A 1
H1 H 0.6007 0.5003 0.0972 0.065 Uiso 0.56(3) 1 calc R . P A 1
C6 C 0.6362(9) 0.7689(10) 0.3178(13) 0.041(3) Uani 0.56(3) 1 d D U P A 1
H6 H 0.6613 0.8429 0.3444 0.049 Uiso 0.56(3) 1 calc R . P A 1
C7 C 0.6599(9) 0.7487(15) 0.2256(13) 0.046(3) Uani 0.56(3) 1 d D U P A 1
H7 H 0.6947 0.8143 0.2042 0.055 Uiso 0.56(3) 1 calc R . P A 1
C8 C 0.6444(11) 0.655(2) 0.1576(10) 0.050(4) Uani 0.56(3) 1 d D U P A 1
H8 H 0.6717 0.6714 0.1014 0.060 Uiso 0.56(3) 1 calc R . P A 1
C12 C 0.8567(2) 0.5465(3) 0.3558(3) 0.0290(8) Uani 1 1 d . . . . .
C14 C 0.8354(3) 0.6767(4) 0.5037(3) 0.0543(13) Uani 1 1 d . . . . .
H14A H 0.8634 0.7411 0.4683 0.081 Uiso 1 1 calc GR . . . .
H14B H 0.8744 0.6550 0.5599 0.081 Uiso 1 1 calc GR . . . .
H14C H 0.7786 0.7072 0.5227 0.081 Uiso 1 1 calc GR . . . .
C15 C 0.7885(3) 0.1097(4) 0.4934(4) 0.0667(15) Uani 1 1 d . U . . .
H15A H 0.7649 0.0253 0.4947 0.100 Uiso 1 1 calc GR . . . .
H15B H 0.7916 0.1451 0.5569 0.100 Uiso 1 1 calc GR . . . .
H15C H 0.8481 0.1077 0.4716 0.100 Uiso 1 1 calc GR . . . .
C19 C 0.9030(4) 0.8159(4) 0.2976(4) 0.0743(17) Uani 1 1 d . U . . .
H19A H 0.9398 0.8621 0.2566 0.111 Uiso 1 1 calc GR . . . .
H19B H 0.9109 0.8502 0.3615 0.111 Uiso 1 1 calc GR . . . .
H19C H 0.8405 0.8225 0.2734 0.111 Uiso 1 1 calc GR . . . .
C18 C 1.0476(3) 0.6331(5) 0.3677(4) 0.0716(16) Uani 1 1 d . U . . .
H18A H 1.0645 0.5456 0.3698 0.107 Uiso 1 1 calc GR . . . .
H18B H 1.0447 0.6640 0.4320 0.107 Uiso 1 1 calc GR . . . .
H18C H 1.0918 0.6806 0.3366 0.107 Uiso 1 1 calc GR . . . .
C4B C 0.5670(13) 0.665(2) 0.3883(11) 0.053(5) Uani 0.44(3) 1 d D U P A 2
H4B H 0.5574 0.6828 0.4518 0.063 Uiso 0.44(3) 1 calc R . P A 2
C5B C 0.6159(14) 0.7575(17) 0.3473(17) 0.054(5) Uani 0.44(3) 1 d D U P A 2
H5B H 0.6272 0.8277 0.3866 0.065 Uiso 0.44(3) 1 calc R . P A 2
C6B C 0.6514(12) 0.7673(14) 0.2601(19) 0.052(5) Uani 0.44(3) 1 d D U P A 2
H6B H 0.6849 0.8410 0.2557 0.062 Uiso 0.44(3) 1 calc R . P A 2
C7B C 0.6500(11) 0.6962(19) 0.1776(16) 0.042(4) Uani 0.44(3) 1 d D U P A 2
H7B H 0.6804 0.7357 0.1304 0.050 Uiso 0.44(3) 1 calc R . P A 2
C8B C 0.6149(14) 0.582(2) 0.1478(11) 0.043(4) Uani 0.44(3) 1 d D U P A 2
H8B H 0.6299 0.5600 0.0866 0.052 Uiso 0.44(3) 1 calc R . P A 2
C3B C 0.5292(10) 0.552(2) 0.3573(12) 0.047(4) Uani 0.44(3) 1 d D U P A 2
H3B H 0.4961 0.5153 0.4034 0.056 Uiso 0.44(3) 1 calc R . P A 2
C2B C 0.5279(11) 0.4796(16) 0.2750(15) 0.043(4) Uani 0.44(3) 1 d D U P A 2
H2B H 0.4955 0.4050 0.2801 0.051 Uiso 0.44(3) 1 calc R . P A 2
C1B C 0.5627(14) 0.4907(16) 0.1871(13) 0.040(4) Uani 0.44(3) 1 d D U P A 2
H1B H 0.5480 0.4233 0.1460 0.049 Uiso 0.44(3) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 P1 2.7929(10) . ?
Er1 C10 2.638(4) . ?
Er1 C11 2.645(4) . ?
Er1 C9 2.634(3) . ?
Er1 C12 2.643(4) . ?
P1 C9 1.772(3) . ?
P1 C12 1.769(4) . ?
Si5 C16 1.853(5) . ?
Si5 C17 1.870(4) . ?
Si5 C9 1.875(3) . ?
Si5 C15 1.861(5) . ?
Si10 C20 1.850(5) . ?
Si10 C12 1.878(4) . ?
Si10 C19 1.860(5) . ?
Si10 C18 1.863(5) . ?
C13 C10 1.497(5) . ?
C10 C11 1.418(5) . ?
C10 C9 1.414(5) . ?
C11 C12 1.412(5) . ?
C11 C14 1.517(5) . ?
C5 C4 1.401(8) . ?
C5 C6 1.404(8) . ?
C4 C3 1.406(8) . ?
C3 C2 1.402(8) . ?
C2 C1 1.407(8) . ?
C1 C8 1.403(8) . ?
C6 C7 1.411(8) . ?
C7 C8 1.404(8) . ?
C4B C5B 1.403(9) . ?
C4B C3B 1.401(8) . ?
C5B C6B 1.402(8) . ?
C6B C7B 1.403(8) . ?
C7B C8B 1.399(8) . ?
C8B C1B 1.408(8) . ?
C3B C2B 1.411(8) . ?
C2B C1B 1.407(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Er1 P1 57.87(8) . . ?
C10 Er1 C11 31.13(11) . . ?
C10 Er1 C12 53.39(11) . . ?
C11 Er1 P1 57.55(8) . . ?
C9 Er1 P1 37.97(7) . . ?
C9 Er1 C10 31.11(10) . . ?
C9 Er1 C11 53.11(11) . . ?
C9 Er1 C12 57.56(10) . . ?
C12 Er1 P1 37.87(8) . . ?
C12 Er1 C11 30.98(11) . . ?
C9 P1 Er1 66.17(11) . . ?
C12 P1 Er1 66.46(12) . . ?
C12 P1 C9 91.70(17) . . ?
C16 Si5 C17 108.0(3) . . ?
C16 Si5 C9 107.53(19) . . ?
C16 Si5 C15 109.2(3) . . ?
C17 Si5 C9 113.76(19) . . ?
C15 Si5 C17 108.9(2) . . ?
C15 Si5 C9 109.4(2) . . ?
C20 Si10 C12 108.65(19) . . ?
C20 Si10 C19 107.1(2) . . ?
C20 Si10 C18 109.7(2) . . ?
C19 Si10 C12 113.5(2) . . ?
C19 Si10 C18 109.9(3) . . ?
C18 Si10 C12 108.0(2) . . ?
C13 C10 Er1 120.1(3) . . ?
C11 C10 Er1 74.7(2) . . ?
C11 C10 C13 122.8(3) . . ?
C9 C10 Er1 74.3(2) . . ?
C9 C10 C13 124.3(3) . . ?
C9 C10 C11 112.9(3) . . ?
C10 C11 Er1 74.2(2) . . ?
C10 C11 C14 122.7(4) . . ?
C12 C11 Er1 74.4(2) . . ?
C12 C11 C10 113.9(3) . . ?
C12 C11 C14 123.4(3) . . ?
C14 C11 Er1 121.5(3) . . ?
P1 C9 Er1 75.87(12) . . ?
P1 C9 Si5 120.28(19) . . ?
Si5 C9 Er1 124.01(17) . . ?
C10 C9 Er1 74.6(2) . . ?
C10 C9 P1 110.9(3) . . ?
C10 C9 Si5 128.2(3) . . ?
C4 C5 C6 134.5(9) . . ?
C5 C4 C3 134.0(10) . . ?
C2 C3 C4 136.3(11) . . ?
C3 C2 C1 134.8(10) . . ?
C8 C1 C2 135.2(9) . . ?
C5 C6 C7 135.7(9) . . ?
C8 C7 C6 135.5(10) . . ?
C1 C8 C7 133.8(11) . . ?
P1 C12 Er1 75.67(13) . . ?
P1 C12 Si10 121.0(2) . . ?
Si10 C12 Er1 123.79(17) . . ?
C11 C12 Er1 74.6(2) . . ?
C11 C12 P1 110.4(3) . . ?
C11 C12 Si10 128.0(3) . . ?
C3B C4B C5B 134.8(11) . . ?
C6B C5B C4B 133.0(12) . . ?
C5B C6B C7B 136.4(13) . . ?
C8B C7B C6B 135.7(12) . . ?
C7B C8B C1B 135.1(10) . . ?
C4B C3B C2B 136.2(12) . . ?
C1B C2B C3B 135.6(13) . . ?
C2B C1B C8B 133.0(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_reducted_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1835957'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_audit_creation_date             2017-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        Pnma
_chemical_formula_moiety         'C12 H24 Dy P Si2, C8 H8'
_chemical_formula_sum            'C20 H32 Dy P Si2'
_chemical_formula_weight         522.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H32 Si2 P1 Dy1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   12.8248(7)
_cell_length_b                   18.9114(12)
_cell_length_c                   9.3047(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2256.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3359
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.6090
_cell_measurement_theta_min      3.4190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.488
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15778
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         30.283
_diffrn_reflns_theta_min         3.174
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -9.00   80.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4628   57.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega  -79.00   10.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5566  -57.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega  -35.00   59.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5566   57.0000  -90.0000 94
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0207453000
_diffrn_orient_matrix_UB_12      -0.0334769000
_diffrn_orient_matrix_UB_13      -0.0190504000
_diffrn_orient_matrix_UB_21      -0.0230115000
_diffrn_orient_matrix_UB_22      0.0029454000
_diffrn_orient_matrix_UB_23      -0.0690890000
_diffrn_orient_matrix_UB_31      0.0457998000
_diffrn_orient_matrix_UB_32      0.0166495000
_diffrn_orient_matrix_UB_33      -0.0260361000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2126
_reflns_number_total             3233
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+2.3860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0612
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.19907(2) 0.2500 0.49946(3) 0.02352(7) Uani 1 2 d S T P . .
P1 P 0.12953(10) 0.2500 0.79125(13) 0.0206(3) Uani 1 2 d S T P . .
Si1 Si 0.08087(8) 0.41234(5) 0.73981(11) 0.0260(2) Uani 1 1 d . . . . .
C6 C 0.0060(3) 0.28739(17) 0.5788(3) 0.0226(8) Uani 1 1 d . . . . .
C10 C 0.1592(3) 0.4179(2) 0.9076(4) 0.0442(11) Uani 1 1 d . . . . .
H10A H 0.1222 0.3938 0.9856 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.1698 0.4677 0.9332 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.2270 0.3952 0.8924 0.066 Uiso 1 1 calc GR . . . .
C5 C 0.0710(3) 0.31741(17) 0.6856(3) 0.0202(7) Uani 1 1 d . . . . .
C9 C 0.1439(3) 0.4682(2) 0.6001(4) 0.0431(11) Uani 1 1 d . . . . .
H9A H 0.1430 0.5178 0.6310 0.065 Uiso 1 1 calc GR . . . .
H9B H 0.1057 0.4635 0.5094 0.065 Uiso 1 1 calc GR . . . .
H9C H 0.2162 0.4528 0.5864 0.065 Uiso 1 1 calc GR . . . .
C1 C 0.3855(3) 0.2872(2) 0.4506(4) 0.0368(10) Uani 1 1 d . . . . .
H1 H 0.4413 0.3064 0.5051 0.044 Uiso 1 1 calc R . . . .
C2 C 0.3223(3) 0.3396(2) 0.3889(4) 0.0376(10) Uani 1 1 d . . . . .
C3 C 0.2319(4) 0.3396(3) 0.3034(4) 0.0405(11) Uani 1 1 d . . . . .
C8 C -0.0520(3) 0.4487(2) 0.7786(4) 0.0424(11) Uani 1 1 d . . . . .
H8A H -0.0856 0.4199 0.8529 0.064 Uiso 1 1 calc GR . . . .
H8B H -0.0941 0.4475 0.6908 0.064 Uiso 1 1 calc GR . . . .
H8C H -0.0457 0.4976 0.8124 0.064 Uiso 1 1 calc GR . . . .
C4 C 0.1694(3) 0.2130(2) 0.2426(4) 0.0453(12) Uani 1 1 d . . . . .
H4 H 0.1134 0.1939 0.1882 0.054 Uiso 1 1 calc R . . . .
C7 C -0.0620(3) 0.3296(2) 0.4768(4) 0.0380(10) Uani 1 1 d . . . . .
H7A H -0.0551 0.3105 0.3794 0.057 Uiso 1 1 calc GR . . . .
H7B H -0.0399 0.3792 0.4776 0.057 Uiso 1 1 calc GR . . . .
H7C H -0.1349 0.3263 0.5076 0.057 Uiso 1 1 calc GR . . . .
H3 H 0.210(3) 0.386(2) 0.294(4) 0.036(12) Uiso 1 1 d . . . . .
H2 H 0.341(3) 0.384(2) 0.415(4) 0.044(13) Uiso 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
Dy1 P1 2.8577(12) . ?
Dy1 C6 2.679(3) . ?
Dy1 C6 2.679(3) 8_565 ?
Dy1 C5 2.706(3) . ?
Dy1 C5 2.706(3) 8_565 ?
P1 C5 1.776(3) . ?
P1 C5 1.776(3) 8_565 ?
Si1 C10 1.860(4) . ?
Si1 C5 1.869(3) . ?
Si1 C9 1.860(4) . ?
Si1 C8 1.872(4) . ?
C6 C6 1.414(7) 8_565 ?
C6 C5 1.416(4) . ?
C6 C7 1.515(5) . ?
C1 C1 1.406(8) 8_565 ?
C1 C2 1.404(5) . ?
C2 C3 1.406(6) . ?
C3 C4 1.396(6) 8_565 ?
C4 C3 1.396(6) 8_565 ?
C4 C4 1.399(8) 8_565 ?

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
C6 Dy1 P1 56.62(7) 8_565 . ?
C6 Dy1 P1 56.62(7) . . ?
C6 Dy1 C6 30.61(14) . 8_565 ?
C6 Dy1 C5 52.20(10) . 8_565 ?
C6 Dy1 C5 30.50(10) 8_565 8_565 ?
C6 Dy1 C5 52.20(10) 8_565 . ?
C6 Dy1 C5 30.50(10) . . ?
C5 Dy1 P1 37.10(7) 8_565 . ?
C5 Dy1 P1 37.10(7) . . ?
C5 Dy1 C5 56.22(14) . 8_565 ?
C5 P1 Dy1 66.80(11) 8_565 . ?
C5 P1 Dy1 66.80(11) . . ?
C5 P1 C5 91.8(2) . 8_565 ?
C10 Si1 C5 108.51(17) . . ?
C10 Si1 C9 108.6(2) . . ?
C10 Si1 C8 108.0(2) . . ?
C5 Si1 C8 110.06(17) . . ?
C9 Si1 C5 112.73(17) . . ?
C9 Si1 C8 108.77(19) . . ?
C6 C6 Dy1 74.70(7) 8_565 . ?
C6 C6 C5 113.63(19) 8_565 . ?
C6 C6 C7 121.8(2) 8_565 . ?
C5 C6 Dy1 75.80(19) . . ?
C5 C6 C7 124.5(3) . . ?
C7 C6 Dy1 119.9(2) . . ?
P1 C5 Dy1 76.10(12) . . ?
P1 C5 Si1 120.78(18) . . ?
Si1 C5 Dy1 125.76(15) . . ?
C6 C5 Dy1 73.70(18) . . ?
C6 C5 P1 110.5(2) . . ?
C6 C5 Si1 127.9(2) . . ?
C2 C1 C1 134.9(2) . 8_565 ?
C1 C2 C3 135.0(4) . . ?
C4 C3 C2 134.6(4) 8_565 . ?
C3 C4 C4 135.4(3) 8_565 8_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_reducted_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1835958'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_audit_creation_date             2017-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        P21/c
_chemical_formula_moiety         'C12 H24 P Si2 Tm, C8 H8'
_chemical_formula_sum            'C20 H32 P Si2 Tm'
_chemical_formula_weight         528.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H32 Si2 P1 Tm1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.0719(8)
_cell_length_b                   10.8053(6)
_cell_length_c                   14.3183(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.125(5)
_cell_angle_gamma                90
_cell_volume                     2322.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3612
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      27.4370
_cell_measurement_theta_min      3.2980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.992
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17109
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         30.283
_diffrn_reflns_theta_min         3.267
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -53.00   35.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4628  -57.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega  -55.00   34.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4628  -77.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   54.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4628  -99.0000  -30.0000 69

#__ type_ start__ end____ width___ exp.time_
  4 omega   -7.00   27.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5566  -99.0000  -30.0000 34
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0041573000
_diffrn_orient_matrix_UB_12      0.0640366000
_diffrn_orient_matrix_UB_13      0.0096022000
_diffrn_orient_matrix_UB_21      0.0446369000
_diffrn_orient_matrix_UB_22      0.0011272000
_diffrn_orient_matrix_UB_23      0.0203797000
_diffrn_orient_matrix_UB_31      0.0149152000
_diffrn_orient_matrix_UB_32      0.0144033000
_diffrn_orient_matrix_UB_33      -0.0443412000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4208
_reflns_number_total             6133
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.609
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6133
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0176P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0723
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2 \\sim C2-C3
 with sigma of 0.015
 C2-C3 \\sim C3-C4
 with sigma of 0.015
 C3-C4 \\sim C4-C5
 with sigma of 0.015
 C4-C5 \\sim C5-C6
 with sigma of 0.015
 C5-C6 \\sim C6-C7
 with sigma of 0.015
 C6-C7 \\sim C7-C8
 with sigma of 0.015
 C7-C8 \\sim C8-C1
 with sigma of 0.015
 C8-C1 \\sim C1-C2
 with sigma of 0.015
 C1B-C2B \\sim C2B-C3B
 with sigma of 0.015
 C2B-C3B \\sim C3B-C4B
 with sigma of 0.015
 C3B-C4B \\sim C4B-C5B
 with sigma of 0.015
 C4B-C5B \\sim C5B-C6B
 with sigma of 0.015
 C5B-C6B \\sim C6B-C7B
 with sigma of 0.015
 C6B-C7B \\sim C7B-C8B
 with sigma of 0.015
 C7B-C8B \\sim C8B-C1B
 with sigma of 0.015
 C8B-C1B \\sim C1B-C2B
 with sigma of 0.015
3. Restrained planarity
 C5, C4, C7, C3, C1, C8, C6, C2
 with sigma of 0.1
 C3B, C2B, C6B, C5B, C7B, C4B, C8B, C1B
 with sigma of 0.1
4. Rigid bond restraints
 C5, C4, C3, C2, C1, C6, C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4B, C5B, C6B, C7B, C8B, C3B, C2B, C1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1B, C2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2B, C3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3B, C4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4B, C5B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5B, C6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6B, C7B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7B, C8B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8B, C1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1 \\sim C6 \\sim C7 \\sim C8: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C4B \\sim C5B \\sim C6B \\sim C7B \\sim C8B \\sim C3B \\sim C2B \\sim C1B:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C1 \\sim C2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C2 \\sim C3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C3 \\sim C4: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C4 \\sim C5: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C5 \\sim C6: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C6 \\sim C7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C7 \\sim C8: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C8 \\sim C1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C1B \\sim C2B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C2B \\sim C3B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C3B \\sim C4B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C4B \\sim C5B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C5B \\sim C6B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C6B \\sim C7B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C7B \\sim C8B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C8B \\sim C1B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C4B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C7B)
\\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C2B) \\sim Ueq,
Uanis(C1B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
6. Same fragment restrains
{C3B, C2B, C1B, C8B, C7B, C4B, C5B, C6B} sigma for 1-2: 0.02, 1-3: 0.02
as
{C3, C2, C1, C8, C7, C4, C5, C6}
7. Others
 Sof(C3B)=Sof(H3B)=Sof(C2B)=Sof(H2B)=Sof(C1B)=Sof(H1B)=Sof(C8B)=Sof(H8B)=
 Sof(C7B)=Sof(H7B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=1-
 FVAR(1)
 Sof(C3)=Sof(H3)=Sof(C2)=Sof(H2)=Sof(C1)=Sof(H1)=Sof(C8)=Sof(H8)=Sof(C7)=
 Sof(H7)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=FVAR(1)
8.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C1(H1), C8(H8), C7(H7), C4(H4), C5(H5), C6(H6), C3B(H3B),
 C2B(H2B), C1B(H1B), C8B(H8B), C7B(H7B), C4B(H4B), C5B(H5B), C6B(H6B)
8.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C17(H17A,H17B,
 H17C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C18(H18A,
 H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.18270(2) 0.45093(2) 0.81291(2) 0.03108(7) Uani 1 1 d . . . . .
P1 P 0.33167(8) 0.60266(10) 0.81093(8) 0.0294(3) Uani 1 1 d . . . . .
Si2 Si 0.21427(10) 0.79525(12) 0.91169(9) 0.0364(3) Uani 1 1 d . . . . .
Si1 Si 0.43659(9) 0.34868(13) 0.80286(10) 0.0434(4) Uani 1 1 d . . . . .
C20 C 0.2068(5) 0.8656(5) 0.7933(4) 0.075(2) Uani 1 1 d . U . . .
H20A H 0.2669 0.8803 0.7747 0.113 Uiso 1 1 calc GR . . . .
H20B H 0.1747 0.9444 0.7943 0.113 Uiso 1 1 calc GR . . . .
H20C H 0.1748 0.8094 0.7483 0.113 Uiso 1 1 calc GR . . . .
C9 C 0.3561(3) 0.4524(4) 0.8569(3) 0.0283(9) Uani 1 1 d . . . . .
C3 C 0.1572(10) 0.2401(12) 0.7455(12) 0.048(4) Uani 0.61(2) 1 d D U P A 1
H3 H 0.1929 0.1702 0.7341 0.058 Uiso 0.61(2) 1 calc R . P A 1
C2 C 0.1482(8) 0.3211(15) 0.6685(9) 0.041(3) Uani 0.61(2) 1 d D U P A 1
H2 H 0.1753 0.2892 0.6162 0.049 Uiso 0.61(2) 1 calc R . P A 1
C1 C 0.1093(8) 0.4369(14) 0.6496(7) 0.039(3) Uani 0.61(2) 1 d D U P A 1
H1 H 0.1213 0.4687 0.5902 0.047 Uiso 0.61(2) 1 calc R . P A 1
C8 C 0.0562(9) 0.5175(10) 0.6990(11) 0.040(3) Uani 0.61(2) 1 d D U P A 1
H8 H 0.0376 0.5893 0.6642 0.048 Uiso 0.61(2) 1 calc R . P A 1
C7 C 0.0249(8) 0.5137(12) 0.7888(12) 0.044(3) Uani 0.61(2) 1 d D U P A 1
H7 H -0.0093 0.5847 0.8011 0.053 Uiso 0.61(2) 1 calc R . P A 1
C4 C 0.1262(10) 0.2369(12) 0.8354(12) 0.049(4) Uani 0.61(2) 1 d D U P A 1
H4 H 0.1445 0.1648 0.8699 0.059 Uiso 0.61(2) 1 calc R . P A 1
C5 C 0.0742(9) 0.3171(16) 0.8853(9) 0.051(4) Uani 0.61(2) 1 d D U P A 1
H5 H 0.0659 0.2878 0.9465 0.061 Uiso 0.61(2) 1 calc R . P A 1
C6 C 0.0321(8) 0.4304(17) 0.8650(9) 0.047(4) Uani 0.61(2) 1 d D U P A 1
H6 H 0.0001 0.4585 0.9152 0.056 Uiso 0.61(2) 1 calc R . P A 1
C13 C 0.3339(4) 0.3230(5) 1.0050(3) 0.0555(15) Uani 1 1 d . . . . .
H13A H 0.2769 0.2843 1.0157 0.083 Uiso 1 1 calc GR . . . .
H13B H 0.3647 0.3479 1.0652 0.083 Uiso 1 1 calc GR . . . .
H13C H 0.3708 0.2638 0.9740 0.083 Uiso 1 1 calc GR . . . .
C12 C 0.2636(3) 0.6377(4) 0.9025(3) 0.0262(9) Uani 1 1 d . . . . .
C11 C 0.2659(3) 0.5396(4) 0.9674(3) 0.0286(10) Uani 1 1 d . . . . .
C19 C 0.1003(4) 0.7948(5) 0.9523(4) 0.0584(15) Uani 1 1 d . U . . .
H19A H 0.0757 0.8787 0.9482 0.088 Uiso 1 1 calc GR . . . .
H19B H 0.1033 0.7662 1.0174 0.088 Uiso 1 1 calc GR . . . .
H19C H 0.0620 0.7391 0.9126 0.088 Uiso 1 1 calc GR . . . .
C10 C 0.3171(3) 0.4368(4) 0.9427(3) 0.0325(10) Uani 1 1 d . . . . .
C17 C 0.4420(4) 0.3964(5) 0.6785(3) 0.0576(16) Uani 1 1 d . U . . .
H17A H 0.3852 0.3776 0.6426 0.086 Uiso 1 1 calc GR . . . .
H17B H 0.4901 0.3512 0.6518 0.086 Uiso 1 1 calc GR . . . .
H17C H 0.4536 0.4855 0.6758 0.086 Uiso 1 1 calc GR . . . .
C15 C 0.5469(4) 0.3673(6) 0.8689(4) 0.0726(18) Uani 1 1 d . U . . .
H15A H 0.5647 0.4545 0.8680 0.109 Uiso 1 1 calc GR . . . .
H15B H 0.5909 0.3168 0.8399 0.109 Uiso 1 1 calc GR . . . .
H15C H 0.5435 0.3406 0.9339 0.109 Uiso 1 1 calc GR . . . .
C16 C 0.4032(5) 0.1825(5) 0.8009(5) 0.077(2) Uani 1 1 d . U . . .
H16A H 0.4153 0.1472 0.8637 0.116 Uiso 1 1 calc GR . . . .
H16B H 0.4372 0.1373 0.7567 0.116 Uiso 1 1 calc GR . . . .
H16C H 0.3394 0.1757 0.7811 0.116 Uiso 1 1 calc GR . . . .
C14 C 0.2200(4) 0.5429(5) 1.0580(3) 0.0467(13) Uani 1 1 d . . . . .
H14A H 0.1898 0.6226 1.0631 0.070 Uiso 1 1 calc GR . . . .
H14B H 0.2646 0.5325 1.1116 0.070 Uiso 1 1 calc GR . . . .
H14C H 0.1763 0.4758 1.0576 0.070 Uiso 1 1 calc GR . . . .
C18 C 0.2888(4) 0.8904(5) 0.9944(4) 0.0654(17) Uani 1 1 d . U . . .
H18A H 0.3485 0.8933 0.9725 0.098 Uiso 1 1 calc GR . . . .
H18B H 0.2921 0.8532 1.0570 0.098 Uiso 1 1 calc GR . . . .
H18C H 0.2649 0.9745 0.9970 0.098 Uiso 1 1 calc GR . . . .
C3B C 0.1428(12) 0.2316(16) 0.8041(18) 0.042(5) Uani 0.39(2) 1 d D U P A 2
H3B H 0.1689 0.1540 0.8214 0.051 Uiso 0.39(2) 1 calc R . P A 2
C2B C 0.1610(12) 0.268(2) 0.7132(17) 0.043(5) Uani 0.39(2) 1 d D U P A 2
H2B H 0.1964 0.2094 0.6835 0.052 Uiso 0.39(2) 1 calc R . P A 2
C1B C 0.1379(15) 0.371(2) 0.6575(13) 0.050(5) Uani 0.39(2) 1 d D U P A 2
H1B H 0.1635 0.3692 0.5992 0.061 Uiso 0.39(2) 1 calc R . P A 2
C8B C 0.0859(16) 0.477(2) 0.6672(14) 0.051(5) Uani 0.39(2) 1 d D U P A 2
H8B H 0.0805 0.5271 0.6122 0.061 Uiso 0.39(2) 1 calc R . P A 2
C7B C 0.0398(11) 0.5271(14) 0.740(2) 0.043(5) Uani 0.39(2) 1 d D U P A 2
H7B H 0.0154 0.6062 0.7242 0.052 Uiso 0.39(2) 1 calc R . P A 2
C4B C 0.0956(15) 0.2816(19) 0.8753(13) 0.040(5) Uani 0.39(2) 1 d D U P A 2
H4B H 0.1000 0.2308 0.9297 0.048 Uiso 0.39(2) 1 calc R . P A 2
C5B C 0.0440(15) 0.387(2) 0.8868(13) 0.041(5) Uani 0.39(2) 1 d D U P A 2
H5B H 0.0193 0.3895 0.9456 0.050 Uiso 0.39(2) 1 calc R . P A 2
C6B C 0.0208(10) 0.4893(17) 0.8302(19) 0.045(5) Uani 0.39(2) 1 d D U P A 2
H6B H -0.0161 0.5464 0.8591 0.054 Uiso 0.39(2) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tm1 P1 2.7823(12) . ?
Tm1 C9 2.632(4) . ?
Tm1 C12 2.632(4) . ?
Tm1 C11 2.625(4) . ?
Tm1 C10 2.628(4) . ?
P1 C9 1.778(4) . ?
P1 C12 1.776(4) . ?
Si2 C20 1.852(5) . ?
Si2 C12 1.867(4) . ?
Si2 C19 1.862(5) . ?
Si2 C18 1.866(6) . ?
Si1 C9 1.869(4) . ?
Si1 C17 1.862(5) . ?
Si1 C15 1.849(6) . ?
Si1 C16 1.864(6) . ?
C9 C10 1.419(6) . ?
C3 C2 1.404(8) . ?
C3 C4 1.410(8) . ?
C2 C1 1.398(8) . ?
C1 C8 1.414(8) . ?
C8 C7 1.409(8) . ?
C7 C6 1.410(8) . ?
C4 C5 1.405(8) . ?
C5 C6 1.398(8) . ?
C13 C10 1.527(6) . ?
C12 C11 1.408(6) . ?
C11 C10 1.415(6) . ?
C11 C14 1.524(6) . ?
C3B C2B 1.408(9) . ?
C3B C4B 1.402(9) . ?
C2B C1B 1.402(9) . ?
C1B C8B 1.403(9) . ?
C8B C7B 1.409(9) . ?
C7B C6B 1.409(9) . ?
C4B C5B 1.398(9) . ?
C5B C6B 1.397(9) . ?

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
C9 Tm1 P1 38.22(9) . . ?
C12 Tm1 P1 38.17(9) . . ?
C12 Tm1 C9 58.14(13) . . ?
C11 Tm1 P1 57.88(9) . . ?
C11 Tm1 C9 53.62(13) . . ?
C11 Tm1 C12 31.08(12) . . ?
C11 Tm1 C10 31.25(13) . . ?
C10 Tm1 P1 57.98(10) . . ?
C10 Tm1 C9 31.29(13) . . ?
C10 Tm1 C12 53.52(13) . . ?
C9 P1 Tm1 66.32(14) . . ?
C12 P1 Tm1 66.31(14) . . ?
C12 P1 C9 92.03(19) . . ?
C20 Si2 C12 107.6(2) . . ?
C20 Si2 C19 107.7(3) . . ?
C20 Si2 C18 109.8(3) . . ?
C19 Si2 C12 113.8(2) . . ?
C19 Si2 C18 108.9(3) . . ?
C18 Si2 C12 109.0(2) . . ?
C17 Si1 C9 108.4(2) . . ?
C17 Si1 C16 106.7(3) . . ?
C15 Si1 C9 108.1(2) . . ?
C15 Si1 C17 110.2(3) . . ?
C15 Si1 C16 110.0(3) . . ?
C16 Si1 C9 113.5(2) . . ?
P1 C9 Tm1 75.46(15) . . ?
P1 C9 Si1 121.0(2) . . ?
Si1 C9 Tm1 124.39(19) . . ?
C10 C9 Tm1 74.2(2) . . ?
C10 C9 P1 109.9(3) . . ?
C10 C9 Si1 128.5(3) . . ?
C2 C3 C4 135.7(11) . . ?
C1 C2 C3 136.0(10) . . ?
C2 C1 C8 134.5(9) . . ?
C7 C8 C1 133.5(9) . . ?
C8 C7 C6 135.7(9) . . ?
C5 C4 C3 134.0(11) . . ?
C6 C5 C4 134.2(12) . . ?
C5 C6 C7 136.2(11) . . ?
P1 C12 Tm1 75.51(14) . . ?
P1 C12 Si2 120.4(2) . . ?
Si2 C12 Tm1 124.3(2) . . ?
C11 C12 Tm1 74.2(2) . . ?
C11 C12 P1 110.2(3) . . ?
C11 C12 Si2 128.8(3) . . ?
C12 C11 Tm1 74.7(2) . . ?
C12 C11 C10 114.1(4) . . ?
C12 C11 C14 123.9(4) . . ?
C10 C11 Tm1 74.5(2) . . ?
C10 C11 C14 122.0(4) . . ?
C14 C11 Tm1 120.5(3) . . ?
C9 C10 Tm1 74.5(2) . . ?
C9 C10 C13 122.7(4) . . ?
C13 C10 Tm1 122.5(3) . . ?
C11 C10 Tm1 74.2(2) . . ?
C11 C10 C9 113.6(4) . . ?
C11 C10 C13 123.5(4) . . ?
C4B C3B C2B 135.9(15) . . ?
C1B C2B C3B 133.5(14) . . ?
C2B C1B C8B 135.2(14) . . ?
C1B C8B C7B 134.5(14) . . ?
C8B C7B C6B 136.2(13) . . ?
C5B C4B C3B 136.4(15) . . ?
C6B C5B C4B 133.5(15) . . ?
C5B C6B C7B 134.6(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_reducted
_database_code_depnum_ccdc_archive 'CCDC 1835956'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_audit_creation_date             2017-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        P21/c
_chemical_formula_moiety         'C12 H24 P Si2 Y, C8 H8'
_chemical_formula_sum            'C20 H32 P Si2 Y'
_chemical_formula_weight         448.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H32 Si2 P1 Y1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2388(7)
_cell_length_b                   10.8568(5)
_cell_length_c                   14.2170(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.180(4)
_cell_angle_gamma                90
_cell_volume                     2342.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8024
_cell_measurement_temperature    179.9(3)
_cell_measurement_theta_max      27.1120
_cell_measurement_theta_min      3.7930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47306
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         30.282
_diffrn_reflns_theta_min         3.589
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00  88.00   0.50    2.00    --   -1.70  19.00 -30.00  130
  2  ω      5.00  87.00   0.50    2.00    --   -1.70  57.00-120.00  164
  3  ω      0.00  28.00   0.50    2.00    --   -1.70 -77.00  30.00   56
  4  ω    -19.00   6.00   0.50    2.00    --   -1.70 -82.00 120.00   50
  5  ω    -31.00  30.00   0.50    2.00    --   -1.70 -82.00 -90.00  122
  6  ω    -20.00   6.00   0.50    2.00    --   -1.70 -82.00-150.00   52
  7  ω     -1.00  30.00   0.50    2.00    --   -1.70 -82.00-180.00   62
  8  ω    -18.00  48.00   0.50    2.00    --   -1.70  37.00  60.00  132
  9  ω     66.00  91.00   0.50    2.00    --    1.90  57.00-120.00   50
 10  ω    -20.00  12.00   0.50    2.00    --    1.90  57.00-120.00   64
 11  ω    -30.00  31.00   0.50    2.00    --    1.90 -82.00-120.00  122
 12  ω     42.00  67.00   0.50    2.00    --    1.90  19.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0261723000
_diffrn_orient_matrix_UB_12      -0.0480960000
_diffrn_orient_matrix_UB_13      0.0214709000
_diffrn_orient_matrix_UB_21      -0.0246601000
_diffrn_orient_matrix_UB_22      0.0023208000
_diffrn_orient_matrix_UB_23      0.0399499000
_diffrn_orient_matrix_UB_31      -0.0298571000
_diffrn_orient_matrix_UB_32      -0.0441638000
_diffrn_orient_matrix_UB_33      -0.0212571000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4926
_reflns_number_total             6315
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6315
_refine_ls_number_restraints     328
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²+1.4404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0730
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2 \\sim C2-C3
 with sigma of 0.015
 C2-C3 \\sim C3-C4
 with sigma of 0.015
 C3-C4 \\sim C4-C5
 with sigma of 0.015
 C4-C5 \\sim C5-C6
 with sigma of 0.015
 C5-C6 \\sim C6-C7
 with sigma of 0.015
 C6-C7 \\sim C7-C8
 with sigma of 0.015
 C7-C8 \\sim C8-C1
 with sigma of 0.015
 C8-C1 \\sim C1-C2
 with sigma of 0.015
 C1B-C2B \\sim C2B-C3B
 with sigma of 0.015
 C2B-C3B \\sim C3B-C4B
 with sigma of 0.015
 C3B-C4B \\sim C4B-C5B
 with sigma of 0.015
 C4B-C5B \\sim C5B-C6B
 with sigma of 0.015
 C5B-C6B \\sim C6B-C7B
 with sigma of 0.015
 C6B-C7B \\sim C7B-C8B
 with sigma of 0.015
 C7B-C8B \\sim C8B-C1B
 with sigma of 0.015
 C8B-C1B \\sim C1B-C2B
 with sigma of 0.015
 C7B-C6B \\sim C5B-C4B
 with sigma of 0.02
 C2-C1 \\sim C7-C6
 with sigma of 0.02
 C8-C1 \\sim C7-C6
 with sigma of 0.015
3. Restrained planarity
 C5, C4, C7, C3, C1, C8, C6, C2
 with sigma of 0.1
 C3B, C2B, C6B, C5B, C7B, C4B, C8B, C1B
 with sigma of 0.1
4. Rigid bond restraints
 C5, C4, C3, C2, C1, C6, C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4B, C5B, C6B, C7B, C8B, C3B, C2B, C1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1B, C2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2B, C3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3B, C4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4B, C5B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5B, C6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6B, C7B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7B, C8B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8B, C1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1 \\sim C6 \\sim C7 \\sim C8: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C4B \\sim C5B \\sim C6B \\sim C7B \\sim C8B \\sim C3B \\sim C2B \\sim C1B:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C1 \\sim C2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C2 \\sim C3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C3 \\sim C4: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C4 \\sim C5: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C5 \\sim C6: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C6 \\sim C7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C7 \\sim C8: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C8 \\sim C1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C1B \\sim C2B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C2B \\sim C3B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C3B \\sim C4B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C4B \\sim C5B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C5B \\sim C6B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C6B \\sim C7B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C7B \\sim C8B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C8B \\sim C1B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C4B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C7B)
\\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C2B) \\sim Ueq,
Uanis(C1B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
6. Others
 Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C3B)=Sof(H3B)=Sof(C2B)=Sof(H2B)=
 Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C8B)=Sof(H8B)=Sof(C1B)=Sof(H1B)=1-
 FVAR(1)
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C1)=Sof(H1)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(H4)=Sof(C2)=Sof(H2)=Sof(C8)=Sof(H8)=Sof(C5)=Sof(H5)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C1(H1), C3(H3), C4(H4), C2(H2), C8(H8), C5(H5), C6B(H6B),
 C7B(H7B), C3B(H3B), C2B(H2B), C4B(H4B), C5B(H5B), C8B(H8B), C1B(H1B)
7.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C14(H14A,H14B,
 H14C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,
 H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.31631(2) 0.44874(2) 0.18953(2) 0.02797(6) Uani 1 1 d . . . . .
P1 P 0.16725(3) 0.60342(5) 0.19064(4) 0.02603(11) Uani 1 1 d . . . . .
Si2 Si 0.28500(4) 0.79220(5) 0.08732(4) 0.03226(14) Uani 1 1 d . . . . .
Si1 Si 0.06257(4) 0.35121(6) 0.20138(5) 0.03812(16) Uani 1 1 d . . . . .
C12 C 0.23390(12) 0.63597(18) 0.09722(13) 0.0241(4) Uani 1 1 d . . . . .
C20 C 0.2941(3) 0.8629(3) 0.2064(2) 0.0732(10) Uani 1 1 d . U . . .
H20A H 0.2351 0.8731 0.2277 0.110 Uiso 1 1 calc GR . . . .
H20B H 0.3226 0.9436 0.2039 0.110 Uiso 1 1 calc GR . . . .
H20C H 0.3293 0.8095 0.2507 0.110 Uiso 1 1 calc GR . . . .
C15 C -0.04712(17) 0.3659(3) 0.1328(2) 0.0702(9) Uani 1 1 d . U . . .
H15A H -0.0639 0.4530 0.1283 0.105 Uiso 1 1 calc GR . . . .
H15B H -0.0912 0.3201 0.1648 0.105 Uiso 1 1 calc GR . . . .
H15C H -0.0439 0.3323 0.0692 0.105 Uiso 1 1 calc GR . . . .
C9 C 0.14194(12) 0.45430(19) 0.14549(14) 0.0273(4) Uani 1 1 d . . . . .
C18 C 0.2118(2) 0.8888(3) 0.0051(2) 0.0666(9) Uani 1 1 d . U . . .
H18A H 0.2092 0.8538 -0.0586 0.100 Uiso 1 1 calc GR . . . .
H18B H 0.2352 0.9728 0.0043 0.100 Uiso 1 1 calc GR . . . .
H18C H 0.1524 0.8905 0.0265 0.100 Uiso 1 1 calc GR . . . .
C11 C 0.23110(13) 0.53744(19) 0.03217(14) 0.0276(4) Uani 1 1 d . . . . .
C14 C 0.27559(17) 0.5384(2) -0.05885(16) 0.0439(6) Uani 1 1 d . . . . .
H14A H 0.3057 0.6174 -0.0651 0.066 Uiso 1 1 calc GR . . . .
H14B H 0.2312 0.5272 -0.1125 0.066 Uiso 1 1 calc GR . . . .
H14C H 0.3187 0.4713 -0.0578 0.066 Uiso 1 1 calc GR . . . .
C10 C 0.17935(14) 0.43632(19) 0.05872(15) 0.0304(4) Uani 1 1 d . . . . .
C13 C 0.16339(19) 0.3230(2) -0.00282(19) 0.0513(7) Uani 1 1 d . . . . .
H13A H 0.2153 0.3073 -0.0371 0.077 Uiso 1 1 calc GR . . . .
H13B H 0.1119 0.3366 -0.0481 0.077 Uiso 1 1 calc GR . . . .
H13C H 0.1527 0.2518 0.0370 0.077 Uiso 1 1 calc GR . . . .
C16 C 0.05535(19) 0.4030(3) 0.32537(19) 0.0540(7) Uani 1 1 d . U . . .
H16A H 0.0418 0.4912 0.3260 0.081 Uiso 1 1 calc GR . . . .
H16B H 0.1118 0.3879 0.3624 0.081 Uiso 1 1 calc GR . . . .
H16C H 0.0087 0.3570 0.3530 0.081 Uiso 1 1 calc GR . . . .
C17 C 0.0974(2) 0.1860(3) 0.2069(3) 0.0679(9) Uani 1 1 d . U . . .
H17A H 0.0608 0.1405 0.2483 0.102 Uiso 1 1 calc GR . . . .
H17B H 0.1593 0.1805 0.2320 0.102 Uiso 1 1 calc GR . . . .
H17C H 0.0903 0.1503 0.1434 0.102 Uiso 1 1 calc GR . . . .
C19 C 0.39717(17) 0.7880(3) 0.0446(2) 0.0577(7) Uani 1 1 d . U . . .
H19A H 0.4329 0.7253 0.0798 0.087 Uiso 1 1 calc GR . . . .
H19B H 0.4253 0.8687 0.0544 0.087 Uiso 1 1 calc GR . . . .
H19C H 0.3923 0.7677 -0.0229 0.087 Uiso 1 1 calc GR . . . .
C6 C 0.4804(12) 0.4922(17) 0.1805(18) 0.047(4) Uani 0.315(18) 1 d D U P A 1
H6 H 0.5168 0.5526 0.1552 0.056 Uiso 0.315(18) 1 calc R . P A 1
C7 C 0.4590(11) 0.5196(15) 0.2721(18) 0.050(4) Uani 0.315(18) 1 d D U P A 1
H7 H 0.4846 0.5954 0.2937 0.060 Uiso 0.315(18) 1 calc R . P A 1
C1 C 0.3627(14) 0.357(2) 0.3467(11) 0.047(4) Uani 0.315(18) 1 d D U P A 1
H1 H 0.3389 0.3479 0.4058 0.056 Uiso 0.315(18) 1 calc R . P A 1
C3 C 0.3616(13) 0.2308(17) 0.1933(15) 0.042(4) Uani 0.315(18) 1 d D U P A 1
H3 H 0.3357 0.1553 0.1715 0.051 Uiso 0.315(18) 1 calc R . P A 1
C4 C 0.4100(14) 0.2864(19) 0.1258(14) 0.042(4) Uani 0.315(18) 1 d D U P A 1
H4 H 0.4091 0.2382 0.0700 0.050 Uiso 0.315(18) 1 calc R . P A 1
C2 C 0.3422(13) 0.259(2) 0.2852(14) 0.043(4) Uani 0.315(18) 1 d D U P A 1
H2 H 0.3073 0.1979 0.3117 0.052 Uiso 0.315(18) 1 calc R . P A 1
C8 C 0.4103(13) 0.467(2) 0.3406(13) 0.052(4) Uani 0.315(18) 1 d D U P A 1
H8 H 0.4096 0.5161 0.3956 0.062 Uiso 0.315(18) 1 calc R . P A 1
C5 C 0.4592(14) 0.394(2) 0.1186(15) 0.046(4) Uani 0.315(18) 1 d D U P A 1
H5 H 0.4832 0.4025 0.0595 0.055 Uiso 0.315(18) 1 calc R . P A 1
C6B C 0.4752(5) 0.5098(8) 0.2169(8) 0.044(2) Uani 0.685(18) 1 d D U P A 2
H6B H 0.5092 0.5811 0.2067 0.053 Uiso 0.685(18) 1 calc R . P A 2
C7B C 0.4437(6) 0.5094(7) 0.3073(7) 0.0423(18) Uani 0.685(18) 1 d D U P A 2
H7B H 0.4604 0.5806 0.3435 0.051 Uiso 0.685(18) 1 calc R . P A 2
C3B C 0.3761(6) 0.2352(9) 0.1626(9) 0.053(2) Uani 0.685(18) 1 d D U P A 2
H3B H 0.3579 0.1650 0.1260 0.064 Uiso 0.685(18) 1 calc R . P A 2
C2B C 0.3460(6) 0.2340(7) 0.2535(9) 0.053(2) Uani 0.685(18) 1 d D U P A 2
H2B H 0.3121 0.1625 0.2635 0.063 Uiso 0.685(18) 1 calc R . P A 2
C4B C 0.4273(7) 0.3179(12) 0.1143(7) 0.054(2) Uani 0.685(18) 1 d D U P A 2
H4B H 0.4356 0.2917 0.0520 0.065 Uiso 0.685(18) 1 calc R . P A 2
C5B C 0.4686(5) 0.4306(11) 0.1381(7) 0.048(2) Uani 0.685(18) 1 d D U P A 2
H5B H 0.5001 0.4612 0.0884 0.057 Uiso 0.685(18) 1 calc R . P A 2
C8B C 0.3929(5) 0.4258(10) 0.3550(5) 0.0453(18) Uani 0.685(18) 1 d D U P A 2
H8B H 0.3831 0.4532 0.4167 0.054 Uiso 0.685(18) 1 calc R . P A 2
C1B C 0.3533(5) 0.3113(10) 0.3330(7) 0.049(2) Uani 0.685(18) 1 d D U P A 2
H1B H 0.3246 0.2783 0.3840 0.059 Uiso 0.685(18) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 P1 2.8260(5) . ?
Y1 C12 2.6710(19) . ?
Y1 C9 2.6750(19) . ?
Y1 C11 2.664(2) . ?
Y1 C10 2.671(2) . ?
P1 C12 1.7787(19) . ?
P1 C9 1.771(2) . ?
Si2 C12 1.877(2) . ?
Si2 C20 1.853(3) . ?
Si2 C18 1.864(3) . ?
Si2 C19 1.866(3) . ?
Si1 C15 1.864(3) . ?
Si1 C9 1.876(2) . ?
Si1 C16 1.863(3) . ?
Si1 C17 1.870(3) . ?
C12 C11 1.412(3) . ?
C9 C10 1.418(3) . ?
C11 C14 1.514(3) . ?
C11 C10 1.422(3) . ?
C10 C13 1.516(3) . ?
C6 C7 1.404(9) . ?
C6 C5 1.401(10) . ?
C7 C8 1.400(10) . ?
C1 C2 1.396(9) . ?
C1 C8 1.397(10) . ?
C3 C4 1.399(10) . ?
C3 C2 1.400(10) . ?
C4 C5 1.397(10) . ?
C6B C7B 1.411(6) . ?
C6B C5B 1.409(7) . ?
C7B C8B 1.407(6) . ?
C3B C2B 1.409(7) . ?
C3B C4B 1.408(7) . ?
C2B C1B 1.404(7) . ?
C4B C5B 1.403(7) . ?
C8B C1B 1.405(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 Y1 P1 37.63(4) . . ?
C12 Y1 C9 56.96(6) . . ?
C9 Y1 P1 37.44(5) . . ?
C11 Y1 P1 57.23(4) . . ?
C11 Y1 C12 30.70(6) . . ?
C11 Y1 C9 52.89(6) . . ?
C11 Y1 C10 30.93(6) . . ?
C10 Y1 P1 57.04(5) . . ?
C10 Y1 C12 52.63(6) . . ?
C10 Y1 C9 30.77(6) . . ?
C12 P1 Y1 66.45(6) . . ?
C9 P1 Y1 66.65(6) . . ?
C9 P1 C12 91.79(9) . . ?
C20 Si2 C12 107.64(11) . . ?
C20 Si2 C18 109.30(17) . . ?
C20 Si2 C19 108.24(16) . . ?
C18 Si2 C12 109.05(12) . . ?
C18 Si2 C19 108.91(14) . . ?
C19 Si2 C12 113.63(11) . . ?
C15 Si1 C9 108.02(12) . . ?
C15 Si1 C17 109.97(16) . . ?
C16 Si1 C15 110.02(15) . . ?
C16 Si1 C9 108.43(11) . . ?
C16 Si1 C17 106.87(14) . . ?
C17 Si1 C9 113.50(12) . . ?
P1 C12 Y1 75.92(7) . . ?
P1 C12 Si2 120.29(11) . . ?
Si2 C12 Y1 123.01(9) . . ?
C11 C12 Y1 74.36(11) . . ?
C11 C12 P1 110.67(14) . . ?
C11 C12 Si2 128.58(15) . . ?
P1 C9 Y1 75.91(7) . . ?
P1 C9 Si1 121.29(11) . . ?
Si1 C9 Y1 123.51(9) . . ?
C10 C9 Y1 74.44(11) . . ?
C10 C9 P1 110.46(15) . . ?
C10 C9 Si1 127.68(16) . . ?
C12 C11 Y1 74.94(11) . . ?
C12 C11 C14 124.40(19) . . ?
C12 C11 C10 113.30(18) . . ?
C14 C11 Y1 119.89(15) . . ?
C10 C11 Y1 74.81(11) . . ?
C10 C11 C14 122.27(19) . . ?
C9 C10 Y1 74.78(11) . . ?
C9 C10 C11 113.61(18) . . ?
C9 C10 C13 123.9(2) . . ?
C11 C10 Y1 74.26(11) . . ?
C11 C10 C13 122.5(2) . . ?
C13 C10 Y1 121.14(16) . . ?
C5 C6 C7 133.2(17) . . ?
C8 C7 C6 137.8(14) . . ?
C2 C1 C8 134.2(14) . . ?
C4 C3 C2 135.6(17) . . ?
C5 C4 C3 137.0(19) . . ?
C1 C2 C3 134.3(15) . . ?
C1 C8 C7 134.7(14) . . ?
C4 C5 C6 133.2(19) . . ?
C5B C6B C7B 135.8(6) . . ?
C8B C7B C6B 133.5(6) . . ?
C4B C3B C2B 133.9(8) . . ?
C1B C2B C3B 136.4(7) . . ?
C5B C4B C3B 134.0(8) . . ?
C4B C5B C6B 136.2(7) . . ?
C1B C8B C7B 135.1(6) . . ?
C2B C1B C8B 135.2(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.276
_oxdiff_exptl_absorpt_empirical_full_min 0.813
