# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_s16rlw4
_database_code_depnum_ccdc_archive 'CCDC 2023897'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-08-18 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_audit_creation_date             2020-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H54 Cl1 Ge1 N3 Si6'
_chemical_formula_sum            'C18 H54 Cl Ge N3 Si6'
_chemical_formula_weight         589.22
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'

_cell_length_a                   17.85648(15)
_cell_length_b                   17.85648(15)
_cell_length_c                   16.97342(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4686.96(9)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    13752
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3040
_cell_measurement_theta_min      4.9500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.097
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16197
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.334
_diffrn_reflns_theta_min         4.953
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    0.810
_reflns_Friedel_fraction_max     0.803
_reflns_number_gt                1891
_reflns_number_total             1895
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 833 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1895
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0193
_refine_ls_restrained_S_all      1.111
_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)+(0.0355P)²+2.3125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0516
_refine_special_details          
;
The asymmetric unit comprises 1/3 of a molecule. The 
germanium centre and the chloride ligand are coincident 
with a crystallographic 3-fold rotation axis.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.6667 0.3333 0.33484(3) 0.01398(12) Uani 1 3 d S T P . .
Cl1 Cl 0.6667 0.3333 0.20432(6) 0.0242(2) Uani 1 3 d S T P . .
Si1 Si 0.58708(4) 0.43403(4) 0.42995(4) 0.01778(15) Uani 1 1 d . . . . .
Si2 Si 0.49020(4) 0.31816(4) 0.29341(4) 0.01830(14) Uani 1 1 d . . . . .
N1 N 0.58078(11) 0.35950(11) 0.35777(11) 0.0152(4) Uani 1 1 d . . . . .
C1 C 0.69090(17) 0.4860(2) 0.48481(17) 0.0333(6) Uani 1 1 d . . . . .
H1A H 0.7010 0.4413 0.5074 0.050 Uiso 1 1 calc GR . . . .
H1B H 0.6883 0.5218 0.5272 0.050 Uiso 1 1 calc GR . . . .
H1C H 0.7382 0.5223 0.4488 0.050 Uiso 1 1 calc GR . . . .
C2 C 0.50354(16) 0.38777(17) 0.50979(16) 0.0281(5) Uani 1 1 d . . . . .
H2A H 0.4459 0.3555 0.4861 0.042 Uiso 1 1 calc GR . . . .
H2B H 0.5071 0.4348 0.5423 0.042 Uiso 1 1 calc GR . . . .
H2C H 0.5140 0.3488 0.5427 0.042 Uiso 1 1 calc GR . . . .
C3 C 0.57354(19) 0.52237(17) 0.38457(17) 0.0313(6) Uani 1 1 d . . . . .
H3A H 0.6184 0.5525 0.3446 0.047 Uiso 1 1 calc GR . . . .
H3B H 0.5788 0.5634 0.4255 0.047 Uiso 1 1 calc GR . . . .
H3C H 0.5164 0.4973 0.3599 0.047 Uiso 1 1 calc GR . . . .
C4 C 0.39222(15) 0.30698(18) 0.34543(16) 0.0284(5) Uani 1 1 d . . . . .
H4A H 0.3791 0.2689 0.3911 0.043 Uiso 1 1 calc GR . . . .
H4B H 0.3428 0.2822 0.3092 0.043 Uiso 1 1 calc GR . . . .
H4C H 0.4037 0.3640 0.3630 0.043 Uiso 1 1 calc GR . . . .
C5 C 0.50760(18) 0.39045(17) 0.20729(17) 0.0303(5) Uani 1 1 d . . . . .
H5A H 0.5219 0.4479 0.2262 0.046 Uiso 1 1 calc GR . . . .
H5B H 0.4547 0.3661 0.1755 0.046 Uiso 1 1 calc GR . . . .
H5C H 0.5553 0.3952 0.1750 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.45613(17) 0.20676(16) 0.25596(17) 0.0283(5) Uani 1 1 d . . . . .
H6A H 0.5060 0.1978 0.2559 0.043 Uiso 1 1 calc GR . . . .
H6B H 0.4337 0.2005 0.2022 0.043 Uiso 1 1 calc GR . . . .
H6C H 0.4109 0.1637 0.2902 0.043 Uiso 1 1 calc GR . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ge1 0.01422(14) 0.01422(14) 0.0135(2) 0.000 0.000 0.00711(7)
Cl1 0.0290(3) 0.0290(3) 0.0148(5) 0.000 0.000 0.01449(16)
Si1 0.0173(3) 0.0183(3) 0.0186(3) -0.0026(2) 0.0004(3) 0.0096(2)
Si2 0.0173(3) 0.0199(3) 0.0184(3) -0.0006(2) -0.0039(2) 0.0098(2)
N1 0.0148(8) 0.0162(8) 0.0168(9) -0.0005(6) -0.0006(6) 0.0094(7)
C1 0.0259(12) 0.0439(14) 0.0300(14) -0.0173(12) -0.0048(10) 0.0175(11)
C2 0.0297(12) 0.0286(12) 0.0257(13) -0.0027(10) 0.0078(10) 0.0143(10)
C3 0.0402(14) 0.0240(11) 0.0354(15) 0.0012(10) 0.0046(11) 0.0203(11)
C4 0.0183(11) 0.0355(13) 0.0322(14) -0.0040(11) -0.0036(9) 0.0141(10)
C5 0.0361(13) 0.0333(13) 0.0236(12) 0.0056(10) -0.0061(11) 0.0188(11)
C6 0.0264(12) 0.0244(12) 0.0338(15) -0.0095(11) -0.0116(10) 0.0124(11)

_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
Ge1 Cl1 2.2154(11) . ?
Ge1 N1 1.8542(16) . ?
Ge1 N1 1.8542(16) 2_655 ?
Ge1 N1 1.8542(16) 3_665 ?
Si1 N1 1.7707(19) . ?
Si1 C1 1.856(3) . ?
Si1 C2 1.874(3) . ?
Si1 C3 1.877(3) . ?
Si2 N1 1.7778(19) . ?
Si2 C4 1.879(3) . ?
Si2 C5 1.870(3) . ?
Si2 C6 1.876(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ge1 Cl1 102.12(6) 3_665 . ?
N1 Ge1 Cl1 102.12(6) 2_655 . ?
N1 Ge1 Cl1 102.12(6) . . ?
N1 Ge1 N1 115.72(4) 2_655 . ?
N1 Ge1 N1 115.71(4) 3_665 . ?
N1 Ge1 N1 115.71(4) 2_655 3_665 ?
N1 Si1 C1 113.28(10) . . ?
N1 Si1 C2 115.57(10) . . ?
N1 Si1 C3 111.19(11) . . ?
C1 Si1 C2 103.51(14) . . ?
C1 Si1 C3 107.57(14) . . ?
C2 Si1 C3 104.99(12) . . ?
N1 Si2 C4 111.15(10) . . ?
N1 Si2 C5 113.02(11) . . ?
N1 Si2 C6 113.19(10) . . ?
C5 Si2 C4 105.37(13) . . ?
C5 Si2 C6 108.71(13) . . ?
C6 Si2 C4 104.80(12) . . ?
Si1 N1 Ge1 125.80(10) . . ?
Si1 N1 Si2 116.10(9) . . ?
Si2 N1 Ge1 117.50(10) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Ge1 N1 Si1 -135.86(11) . . . . ?
Cl1 Ge1 N1 Si2 34.88(11) . . . . ?
N1 Ge1 N1 Si1 -25.88(19) 3_665 . . . ?
N1 Ge1 N1 Si1 114.16(7) 2_655 . . . ?
N1 Ge1 N1 Si2 144.86(10) 3_665 . . . ?
N1 Ge1 N1 Si2 -75.11(17) 2_655 . . . ?
C1 Si1 N1 Ge1 -0.71(19) . . . . ?
C1 Si1 N1 Si2 -171.56(13) . . . . ?
C2 Si1 N1 Ge1 -119.90(14) . . . . ?
C2 Si1 N1 Si2 69.25(15) . . . . ?
C3 Si1 N1 Ge1 120.57(14) . . . . ?
C3 Si1 N1 Si2 -50.28(15) . . . . ?
C4 Si2 N1 Ge1 154.82(12) . . . . ?
C4 Si2 N1 Si1 -33.54(15) . . . . ?
C5 Si2 N1 Ge1 -86.94(14) . . . . ?
C5 Si2 N1 Si1 84.71(14) . . . . ?
C6 Si2 N1 Ge1 37.20(15) . . . . ?
C6 Si2 N1 Si1 -151.16(13) . . . . ?

_iucr_refine_instructions_details 
;
TITL s16rlw4a in R3c
REM R3c (#161 in standard setting)
REM s16rlw4a in R3c
REM 94 parameters refined using 1 restraints
REM Highest difference peak 1.049, deepest hole -0.262, 1-sigma level 0.048
CELL 1.54184 17.856476 17.856476 16.973426 90 90 120
ZERR 6 0.000146 0.000146 0.000149 0 0 0
LATT -3
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM +Y-X,+Y,0.5+Z
SYMM +X,+X-Y,0.5+Z
SYMM -Y,-X,0.5+Z
SFAC C H Cl Ge N Si
UNIT 108 324 6 6 18 36
 
L.S. 10
PLAN  7
TEMP -123
GRID
BOND
BOND $H
CONF
MORE -1
fmap 2
acta
MERG 2
SHEL 50 0.8
REM <olex2.extras>
REM <HklSrc "%.\\s16rlw4.hkl">
REM </olex2.extras>
 
WGHT    0.035500    2.312500
FVAR       2.21748
GE1   4    0.666667    0.333333    0.334840    10.33333    0.01422    0.01422 =
         0.01352    0.00000    0.00000    0.00711
CL1   3    0.666667    0.333333    0.204317    10.33333    0.02897    0.02897 =
         0.01479    0.00000    0.00000    0.01449
SI1   6    0.587085    0.434034    0.429950    11.00000    0.01734    0.01827 =
         0.01863   -0.00255    0.00037    0.00956
SI2   6    0.490203    0.318164    0.293412    11.00000    0.01732    0.01986 =
         0.01838   -0.00058   -0.00390    0.00980
N1    5    0.580784    0.359497    0.357773    11.00000    0.01481    0.01622 =
         0.01684   -0.00050   -0.00063    0.00942
C1    1    0.690901    0.486008    0.484814    11.00000    0.02595    0.04393 =
         0.03003   -0.01728   -0.00480    0.01749
AFIX 137
H1A   2    0.701005    0.441302    0.507366    11.00000   -1.50000
H1B   2    0.688277    0.521849    0.527243    11.00000   -1.50000
H1C   2    0.738238    0.522317    0.448804    11.00000   -1.50000
AFIX   0
C2    1    0.503535    0.387767    0.509793    11.00000    0.02972    0.02862 =
         0.02574   -0.00268    0.00781    0.01431
AFIX 137
H2A   2    0.445875    0.355500    0.486111    11.00000   -1.50000
H2B   2    0.507071    0.434791    0.542298    11.00000   -1.50000
H2C   2    0.513970    0.348818    0.542722    11.00000   -1.50000
AFIX   0
C3    1    0.573539    0.522368    0.384569    11.00000    0.04021    0.02395 =
         0.03544    0.00117    0.00460    0.02028
AFIX 137
H3A   2    0.618351    0.552528    0.344566    11.00000   -1.50000
H3B   2    0.578827    0.563441    0.425508    11.00000   -1.50000
H3C   2    0.516367    0.497268    0.359934    11.00000   -1.50000
AFIX   0
C4    1    0.392222    0.306975    0.345430    11.00000    0.01832    0.03550 =
         0.03221   -0.00399   -0.00358    0.01415
AFIX 137
H4A   2    0.379050    0.268870    0.391147    11.00000   -1.50000
H4B   2    0.342837    0.282195    0.309247    11.00000   -1.50000
H4C   2    0.403678    0.364025    0.363025    11.00000   -1.50000
AFIX   0
C5    1    0.507596    0.390449    0.207294    11.00000    0.03606    0.03327 =
         0.02361    0.00559   -0.00610    0.01878
AFIX 137
H5A   2    0.521858    0.447939    0.226213    11.00000   -1.50000
H5B   2    0.454747    0.366103    0.175506    11.00000   -1.50000
H5C   2    0.555296    0.395179    0.175039    11.00000   -1.50000
AFIX   0
C6    1    0.456135    0.206763    0.255959    11.00000    0.02639    0.02441 =
         0.03383   -0.00948   -0.01163    0.01240
AFIX 137
H6A   2    0.506006    0.197836    0.255922    11.00000   -1.50000
H6B   2    0.433742    0.200536    0.202200    11.00000   -1.50000
H6C   2    0.410862    0.163736    0.290196    11.00000   -1.50000
AFIX   0
HKLF 4
 
REM  s16rlw4a in R3c
REM R1 =  0.0193 for    1891 Fo > 4sig(Fo)  and  0.0193 for all    1895 data
REM     94 parameters refined using      1 restraints
 
END  
     
WGHT      0.0356      2.3129 

REM Highest difference peak  1.047,  deepest hole -0.272,  1-sigma level  0.049
Q1    1   0.6667  0.3333  0.3893  10.33333  0.05    1.05
Q2    1   0.6667  0.3333  0.5176  10.33333  0.05    0.59
Q3    1   0.6667  0.3333  0.2748  10.33333  0.05    0.55
Q4    1   0.6667  0.3333  0.1483  10.33333  0.05    0.49
Q5    1   0.6064  0.3424  0.3564  11.00000  0.05    0.25
Q6    1   0.5711  0.4167  0.3758  11.00000  0.05    0.24
Q7    1   0.4777  0.2567  0.2702  11.00000  0.05    0.23

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0193 for 1891 Fo > 4sig(Fo) and 0.0193 for all 17043 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.05, deepest hole -0.27
  REM Mean Shift 0, Max Shift 0.000.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0193
  REM R1_gt = 0.0193
  REM wR_ref = 0.0516
  REM GOOF = 1.111
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 17043
  REM Reflections_gt = 1891
  REM Parameters = n/a
  REM Hole = -0.27
  REM Peak = 1.05
  REM Flack = -0.008(9)

  
;
_olex2_submission_special_instructions 'No special instructions were received'
