# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Er(dbpc)3_(1)
_database_code_depnum_ccdc_archive 'CCDC 1573326'
_audit_update_record             
;
2017-09-08 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H69 Er O3'
_chemical_formula_weight         825.26

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'
O O 0.0106 0.0060 '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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6885(3)
_cell_length_b                   14.9921(6)
_cell_length_c                   15.9119(6)
_cell_angle_alpha                70.604(3)
_cell_angle_beta                 84.413(3)
_cell_angle_gamma                81.472(3)
_cell_volume                     2153.07(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9319
_cell_measurement_theta_min      2.2880
_cell_measurement_theta_max      31.9240

_exptl_crystal_description       bulk
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             862
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.984
_shelx_estimated_absorpt_T_min   0.504
_shelx_estimated_absorpt_T_max   0.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34354
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.637
_diffrn_reflns_theta_max         34.854
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             17113
_reflns_number_gt                12439
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+4.8100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17113
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1291
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.65438(2) 0.65344(2) 0.70331(2) 0.02324(6) Uani 1 1 d . . . . .
O1 O 0.7051(3) 0.72940(19) 0.77925(17) 0.0231(5) Uani 1 1 d . . . . .
O2 O 0.7341(3) 0.51296(18) 0.74475(17) 0.0237(5) Uani 1 1 d . . . . .
O3 O 0.6803(3) 0.7224(2) 0.56970(17) 0.0245(5) Uani 1 1 d . . . . .
C1 C 0.6505(4) 0.7849(2) 0.4877(2) 0.0201(7) Uani 1 1 d . . . . .
C2 C 0.7668(4) 0.4174(3) 0.7798(2) 0.0212(7) Uani 1 1 d . . . . .
C3 C 0.7024(4) 0.7681(2) 0.8448(2) 0.0200(7) Uani 1 1 d . . . . .
C4 C 0.5158(4) 0.8371(2) 0.4743(2) 0.0190(6) Uani 1 1 d . . . . .
C5 C 0.8074(4) 0.8247(3) 0.8442(2) 0.0221(7) Uani 1 1 d . . . . .
C6 C 0.8814(4) 0.3790(3) 0.8348(2) 0.0222(7) Uani 1 1 d . . . . .
C7 C 0.9219(4) 0.8464(3) 0.7689(3) 0.0241(7) Uani 1 1 d . . . . .
C8 C 0.6809(4) 0.3561(3) 0.7630(3) 0.0266(8) Uani 1 1 d . . . . .
C9 C 0.5951(4) 0.7522(3) 0.9133(2) 0.0228(7) Uani 1 1 d . . . . .
C10 C 0.4024(4) 0.8250(3) 0.5500(3) 0.0237(7) Uani 1 1 d . . . . .
C11 C 0.7545(4) 0.7974(3) 0.4168(3) 0.0239(7) Uani 1 1 d . . . . .
C12 C 0.4473(5) 0.8583(3) 0.6243(3) 0.0304(9) Uani 1 1 d . . . . .
H12A H 0.374181 0.850232 0.672405 0.046 Uiso 1 1 calc R U . . .
H12B H 0.534638 0.820131 0.648074 0.046 Uiso 1 1 calc R U . . .
H12C H 0.461651 0.925643 0.599620 0.046 Uiso 1 1 calc R U . . .
C13 C 0.9047(5) 0.2802(3) 0.8756(3) 0.0280(8) Uani 1 1 d . . . . .
H13A H 0.980641 0.253893 0.913498 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4705(4) 0.6951(3) 0.9232(2) 0.0242(7) Uani 1 1 d . . . . .
C15 C 0.9810(4) 0.4428(3) 0.8491(3) 0.0248(7) Uani 1 1 d . . . . .
C16 C 0.7184(5) 0.8640(3) 0.3344(3) 0.0291(8) Uani 1 1 d . . . . .
H16A H 0.787092 0.873960 0.286442 0.035 Uiso 1 1 calc R U . . .
C17 C 1.0446(5) 0.5027(3) 0.7587(3) 0.0317(9) Uani 1 1 d . . . . .
H17A H 1.107802 0.542888 0.768999 0.048 Uiso 1 1 calc R U . . .
H17B H 1.096829 0.460048 0.728265 0.048 Uiso 1 1 calc R U . . .
H17C H 0.969537 0.542994 0.721513 0.048 Uiso 1 1 calc R U . . .
C18 C 0.5980(5) 0.7938(3) 0.9806(3) 0.0284(8) Uani 1 1 d . . . . .
H18A H 0.525830 0.784565 1.026425 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4885(4) 0.9013(3) 0.3890(2) 0.0238(7) Uani 1 1 d . . . . .
H19A H 0.397922 0.936036 0.379009 0.029 Uiso 1 1 calc R U . . .
C20 C 1.0126(4) 0.7539(3) 0.7654(3) 0.0305(9) Uani 1 1 d . . . . .
H20A H 1.084778 0.769365 0.717010 0.046 Uiso 1 1 calc R U . . .
H20B H 1.057052 0.722270 0.822314 0.046 Uiso 1 1 calc R U . . .
H20C H 0.953641 0.711440 0.754718 0.046 Uiso 1 1 calc R U . . .
C21 C 0.9022(5) 0.5073(3) 0.9014(3) 0.0284(8) Uani 1 1 d . . . . .
H21A H 0.966160 0.547814 0.910315 0.043 Uiso 1 1 calc R U . . .
H21B H 0.823651 0.547343 0.867449 0.043 Uiso 1 1 calc R U . . .
H21C H 0.866921 0.467386 0.959462 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5875(5) 0.9161(3) 0.3190(2) 0.0296(9) Uani 1 1 d . . . . .
C23 C 0.5617(5) 0.3965(3) 0.6981(3) 0.0348(10) Uani 1 1 d . . . . .
C24 C 0.4648(4) 0.6426(3) 0.8558(3) 0.0283(8) Uani 1 1 d . . . . .
H24A H 0.464648 0.688303 0.795167 0.043 Uiso 1 1 calc R U . . .
H24B H 0.546622 0.594380 0.860982 0.043 Uiso 1 1 calc R U . . .
H24C H 0.379488 0.611496 0.868093 0.043 Uiso 1 1 calc R U . . .
C25 C 0.8039(5) 0.8620(3) 0.9141(3) 0.0267(8) Uani 1 1 d . . . . .
H25A H 0.875127 0.899055 0.914679 0.032 Uiso 1 1 calc R U . . .
C26 C 0.8194(5) 0.2190(3) 0.8622(3) 0.0333(9) Uani 1 1 d . . . . .
C27 C 0.4703(5) 0.6182(3) 1.0164(3) 0.0313(9) Uani 1 1 d . . . . .
H27A H 0.473884 0.648164 1.062240 0.047 Uiso 1 1 calc R U . . .
H27B H 0.384961 0.587496 1.026606 0.047 Uiso 1 1 calc R U . . .
H27C H 0.552094 0.570380 1.019495 0.047 Uiso 1 1 calc R U . . .
C28 C 0.9010(5) 0.7401(3) 0.4303(3) 0.0340(9) Uani 1 1 d . . . . .
C29 C 1.0211(5) 0.9120(3) 0.7812(3) 0.0346(9) Uani 1 1 d . . . . .
H29A H 1.092104 0.923942 0.731834 0.052 Uiso 1 1 calc R U . . .
H29B H 0.967482 0.972642 0.781830 0.052 Uiso 1 1 calc R U . . .
H29C H 1.066768 0.881241 0.837776 0.052 Uiso 1 1 calc R U . . .
C30 C 0.8561(5) 0.9000(3) 0.6784(3) 0.0336(9) Uani 1 1 d . . . . .
H30A H 0.930188 0.913347 0.631006 0.050 Uiso 1 1 calc R U . . .
H30B H 0.793665 0.860534 0.666038 0.050 Uiso 1 1 calc R U . . .
H30C H 0.802647 0.960097 0.680584 0.050 Uiso 1 1 calc R U . . .
C31 C 0.7113(5) 0.2583(3) 0.8057(3) 0.0319(9) Uani 1 1 d . . . . .
H31A H 0.654664 0.216769 0.795361 0.038 Uiso 1 1 calc R U . . .
C32 C 0.7015(5) 0.8475(3) 0.9826(3) 0.0306(9) Uani 1 1 d . . . . .
C33 C 0.3705(5) 0.7203(3) 0.5869(3) 0.0342(9) Uani 1 1 d . . . . .
H33A H 0.297898 0.713838 0.635217 0.051 Uiso 1 1 calc R U . . .
H33B H 0.337833 0.702436 0.539014 0.051 Uiso 1 1 calc R U . . .
H33C H 0.455583 0.678356 0.609874 0.051 Uiso 1 1 calc R U . . .
C34 C 0.3325(5) 0.7635(3) 0.9153(3) 0.0385(10) Uani 1 1 d . . . . .
H34A H 0.330107 0.799305 0.957047 0.058 Uiso 1 1 calc R U . . .
H34B H 0.327036 0.808019 0.854226 0.058 Uiso 1 1 calc R U . . .
H34C H 0.253040 0.726567 0.929515 0.058 Uiso 1 1 calc R U . . .
C35 C 0.2633(5) 0.8875(4) 0.5195(3) 0.0381(10) Uani 1 1 d . . . . .
H35A H 0.194467 0.877195 0.570133 0.057 Uiso 1 1 calc R U . . .
H35B H 0.278536 0.954706 0.497220 0.057 Uiso 1 1 calc R U . . .
H35C H 0.228621 0.870160 0.471924 0.057 Uiso 1 1 calc R U . . .
C36 C 1.1054(5) 0.3854(3) 0.9049(3) 0.0393(11) Uani 1 1 d . . . . .
H36A H 1.165398 0.429317 0.912007 0.059 Uiso 1 1 calc R U . . .
H36B H 1.070457 0.347016 0.963776 0.059 Uiso 1 1 calc R U . . .
H36C H 1.159306 0.343336 0.874519 0.059 Uiso 1 1 calc R U . . .
C37 C 0.8912(6) 0.6343(4) 0.4555(4) 0.0461(12) Uani 1 1 d . . . . .
H37A H 0.831599 0.614093 0.510133 0.069 Uiso 1 1 calc R U . . .
H37B H 0.850972 0.621669 0.407053 0.069 Uiso 1 1 calc R U . . .
H37C H 0.984876 0.598816 0.465641 0.069 Uiso 1 1 calc R U . . .
C38 C 0.4468(5) 0.4601(4) 0.7332(4) 0.0416(11) Uani 1 1 d . . . . .
H38A H 0.372515 0.484739 0.690754 0.062 Uiso 1 1 calc R U . . .
H38B H 0.407891 0.422503 0.791133 0.062 Uiso 1 1 calc R U . . .
H38C H 0.487003 0.513447 0.739897 0.062 Uiso 1 1 calc R U . . .
C39 C 0.6202(6) 0.4532(4) 0.6048(3) 0.0483(13) Uani 1 1 d . . . . .
H39A H 0.693030 0.411924 0.583389 0.072 Uiso 1 1 calc R U . . .
H39B H 0.544559 0.475531 0.563271 0.072 Uiso 1 1 calc R U . . .
H39C H 0.660029 0.508025 0.608595 0.072 Uiso 1 1 calc R U . . .
C40 C 0.6998(7) 0.8887(4) 1.0579(3) 0.0496(14) Uani 1 1 d . . . . .
H40A H 0.619371 0.870358 1.099276 0.074 Uiso 1 1 calc R U . . .
H40B H 0.786213 0.863949 1.089695 0.074 Uiso 1 1 calc R U . . .
H40C H 0.692820 0.958298 1.033247 0.074 Uiso 1 1 calc R U . . .
C41 C 0.9950(7) 0.7684(5) 0.3448(4) 0.0645(18) Uani 1 1 d . . . . .
H41A H 1.003224 0.836665 0.326847 0.097 Uiso 1 1 calc R U . . .
H41B H 1.087819 0.731924 0.355766 0.097 Uiso 1 1 calc R U . . .
H41C H 0.953915 0.754777 0.297177 0.097 Uiso 1 1 calc R U . . .
C42 C 0.9724(6) 0.7597(5) 0.5030(4) 0.0603(17) Uani 1 1 d . . . . .
H42A H 0.978394 0.828147 0.486400 0.090 Uiso 1 1 calc R U . . .
H42B H 0.917809 0.738837 0.559740 0.090 Uiso 1 1 calc R U . . .
H42C H 1.066642 0.724690 0.509487 0.090 Uiso 1 1 calc R U . . .
C43 C 0.4903(7) 0.3164(5) 0.6863(5) 0.0645(18) Uani 1 1 d . . . . .
H43A H 0.559811 0.273940 0.664010 0.097 Uiso 1 1 calc R U . . .
H43B H 0.448824 0.279972 0.743882 0.097 Uiso 1 1 calc R U . . .
H43C H 0.417022 0.344374 0.643516 0.097 Uiso 1 1 calc R U . . .
C44 C 0.5525(7) 0.9877(3) 0.2285(3) 0.0473(14) Uani 1 1 d . . . . .
H44A H 0.634422 0.989114 0.186955 0.071 Uiso 1 1 calc R U . . .
H44B H 0.474675 0.969230 0.205663 0.071 Uiso 1 1 calc R U . . .
H44C H 0.525919 1.051137 0.234386 0.071 Uiso 1 1 calc R U . . .
C45 C 0.8500(7) 0.1121(3) 0.9076(4) 0.0496(13) Uani 1 1 d . . . . .
H45A H 0.930375 0.098619 0.944742 0.074 Uiso 1 1 calc R U . . .
H45B H 0.768222 0.088404 0.945026 0.074 Uiso 1 1 calc R U . . .
H45C H 0.871195 0.080375 0.862184 0.074 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
ER1 O2 2.040(3) . ?
ER1 O3 2.041(3) . ?
ER1 O1 2.048(3) . ?
ER1 C24 2.871(4) . ?
O1 C3 1.348(4) . ?
O2 C2 1.354(4) . ?
O3 C1 1.358(4) . ?
C1 C4 1.415(5) . ?
C1 C11 1.420(5) . ?
C2 C6 1.412(5) . ?
C2 C8 1.428(5) . ?
C3 C5 1.416(5) . ?
C3 C9 1.416(5) . ?
C4 C19 1.402(5) . ?
C4 C10 1.532(5) . ?
C5 C25 1.396(5) . ?
C5 C7 1.537(6) . ?
C6 C13 1.399(5) . ?
C6 C15 1.536(5) . ?
C7 C29 1.541(6) . ?
C7 C20 1.542(5) . ?
C7 C30 1.544(5) . ?
C8 C31 1.396(6) . ?
C8 C23 1.541(6) . ?
C9 C18 1.410(5) . ?
C9 C14 1.548(5) . ?
C10 C35 1.543(6) . ?
C10 C12 1.548(6) . ?
C10 C33 1.549(6) . ?
C11 C16 1.399(5) . ?
C11 C28 1.540(6) . ?
C13 C26 1.400(6) . ?
C14 C24 1.537(5) . ?
C14 C27 1.547(5) . ?
C14 C34 1.547(6) . ?
C15 C36 1.542(6) . ?
C15 C17 1.545(6) . ?
C15 C21 1.550(6) . ?
C16 C22 1.385(6) . ?
C18 C32 1.384(6) . ?
C19 C22 1.379(6) . ?
C22 C44 1.518(6) . ?
C23 C38 1.542(7) . ?
C23 C43 1.542(6) . ?
C23 C39 1.546(7) . ?
C25 C32 1.384(6) . ?
C26 C31 1.379(7) . ?
C26 C45 1.520(6) . ?
C28 C37 1.517(7) . ?
C28 C41 1.533(7) . ?
C28 C42 1.532(7) . ?
C32 C40 1.518(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
O2 ER1 O3 115.24(11) . . ?
O2 ER1 O1 114.30(10) . . ?
O3 ER1 O1 112.68(11) . . ?
O2 ER1 C24 95.77(12) . . ?
O3 ER1 C24 143.13(12) . . ?
O1 ER1 C24 67.26(11) . . ?
C3 O1 ER1 161.6(2) . . ?
C2 O2 ER1 170.7(3) . . ?
C1 O3 ER1 158.5(2) . . ?
O3 C1 C4 119.3(3) . . ?
O3 C1 C11 119.8(3) . . ?
C4 C1 C11 120.9(3) . . ?
O2 C2 C6 120.3(3) . . ?
O2 C2 C8 119.1(3) . . ?
C6 C2 C8 120.5(3) . . ?
O1 C3 C5 119.3(3) . . ?
O1 C3 C9 120.1(3) . . ?
C5 C3 C9 120.6(3) . . ?
C19 C4 C1 117.9(3) . . ?
C19 C4 C10 120.4(3) . . ?
C1 C4 C10 121.6(3) . . ?
C25 C5 C3 118.1(4) . . ?
C25 C5 C7 120.1(3) . . ?
C3 C5 C7 121.8(3) . . ?
C13 C6 C2 118.5(3) . . ?
C13 C6 C15 119.9(3) . . ?
C2 C6 C15 121.6(3) . . ?
C5 C7 C29 112.3(3) . . ?
C5 C7 C20 110.8(3) . . ?
C29 C7 C20 107.0(3) . . ?
C5 C7 C30 110.4(3) . . ?
C29 C7 C30 105.8(3) . . ?
C20 C7 C30 110.4(3) . . ?
C31 C8 C2 117.6(4) . . ?
C31 C8 C23 121.3(4) . . ?
C2 C8 C23 121.1(4) . . ?
C18 C9 C3 117.7(4) . . ?
C18 C9 C14 114.7(3) . . ?
C3 C9 C14 127.6(3) . . ?
C4 C10 C35 112.6(3) . . ?
C4 C10 C12 110.1(3) . . ?
C35 C10 C12 105.0(3) . . ?
C4 C10 C33 110.6(3) . . ?
C35 C10 C33 106.9(3) . . ?
C12 C10 C33 111.5(3) . . ?
C16 C11 C1 117.2(4) . . ?
C16 C11 C28 121.4(4) . . ?
C1 C11 C28 121.4(3) . . ?
C6 C13 C26 121.9(4) . . ?
C24 C14 C27 106.1(3) . . ?
C24 C14 C34 105.7(3) . . ?
C27 C14 C34 109.0(3) . . ?
C24 C14 C9 117.8(3) . . ?
C27 C14 C9 108.8(3) . . ?
C34 C14 C9 109.2(3) . . ?
C6 C15 C36 112.8(3) . . ?
C6 C15 C17 110.5(3) . . ?
C36 C15 C17 106.2(4) . . ?
C6 C15 C21 109.8(3) . . ?
C36 C15 C21 106.1(3) . . ?
C17 C15 C21 111.3(3) . . ?
C22 C16 C11 123.4(4) . . ?
C32 C18 C9 122.8(4) . . ?
C22 C19 C4 122.7(4) . . ?
C19 C22 C16 117.9(4) . . ?
C19 C22 C44 120.4(4) . . ?
C16 C22 C44 121.7(4) . . ?
C38 C23 C8 111.2(4) . . ?
C38 C23 C43 106.6(4) . . ?
C8 C23 C43 111.6(4) . . ?
C38 C23 C39 110.4(4) . . ?
C8 C23 C39 110.1(4) . . ?
C43 C23 C39 106.9(4) . . ?
C14 C24 ER1 125.4(3) . . ?
C32 C25 C5 123.0(4) . . ?
C31 C26 C13 118.3(4) . . ?
C31 C26 C45 121.9(4) . . ?
C13 C26 C45 119.8(4) . . ?
C37 C28 C41 107.6(4) . . ?
C37 C28 C42 109.8(5) . . ?
C41 C28 C42 107.2(5) . . ?
C37 C28 C11 110.5(4) . . ?
C41 C28 C11 111.3(4) . . ?
C42 C28 C11 110.3(4) . . ?
C26 C31 C8 123.2(4) . . ?
C25 C32 C18 117.9(4) . . ?
C25 C32 C40 122.1(4) . . ?
C18 C32 C40 120.1(4) . . ?

_refine_diff_density_max         2.499
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.157

_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
####################################################################### 
# 
# 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_Er0_05Y0_95(btmsm)3_(2')
_database_code_depnum_ccdc_archive 'CCDC 1573328'
_audit_update_record             
;
2017-09-08 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H57 Er0.05 Si6 Y0.95'
_chemical_formula_weight         571.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'

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

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

_cell_length_a                   16.3386(4)
_cell_length_b                   16.3386(4)
_cell_length_c                   8.6228(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1993.46(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    8606
_cell_measurement_theta_min      2.8510
_cell_measurement_theta_max      32.3370

_exptl_crystal_description       rodlike
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_F_000             615
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.681
_shelx_estimated_absorpt_T_min   0.632
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74403
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      163(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31527
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.493
_diffrn_reflns_theta_max         34.903
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.935
_reflns_number_total             4974
_reflns_number_gt                4494
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_max     0.740
_reflns_Friedel_fraction_full    0.871

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+0.4639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1740 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4974
_refine_ls_number_parameters     87
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
SI1 Si 0.28623(5) 0.44967(5) 0.66561(8) 0.02847(18) Uani 1 1 d . . . . .
SI2 Si 0.16801(5) 0.44831(5) 0.96465(8) 0.02953(18) Uani 1 1 d . . . . .
C1 C 0.27183(16) 0.51045(15) 0.8351(3) 0.0252(4) Uani 1 1 d . . . . .
H1A H 0.324329 0.517826 0.904022 0.030 Uiso 1 1 calc R U . A 1
C2 C 0.3668(2) 0.5458(2) 0.5207(3) 0.0355(6) Uani 1 1 d . . . . .
H2A H 0.376089 0.516066 0.428792 0.053 Uiso 1 1 calc R U . B 1
H2B H 0.337320 0.582848 0.489950 0.053 Uiso 1 1 calc R U . B 1
H2C H 0.428056 0.587460 0.569395 0.053 Uiso 1 1 calc R U . B 1
C3 C 0.3448(3) 0.3780(2) 0.7064(5) 0.0494(8) Uani 1 1 d . . . . .
H3A H 0.349277 0.348624 0.610106 0.074 Uiso 1 1 calc R U . . .
H3B H 0.408318 0.419327 0.747835 0.074 Uiso 1 1 calc R U . . .
H3C H 0.307289 0.328745 0.782423 0.074 Uiso 1 1 calc R U . . .
C4 C 0.1735(2) 0.3716(2) 0.5589(4) 0.0463(7) Uani 1 1 d . . . . .
H4A H 0.186531 0.341863 0.470925 0.069 Uiso 1 1 calc R U . . .
H4B H 0.128453 0.322520 0.629116 0.069 Uiso 1 1 calc R U . . .
H4C H 0.146465 0.409549 0.520882 0.069 Uiso 1 1 calc R U . . .
C5 C 0.1909(3) 0.5151(3) 1.1515(4) 0.0541(9) Uani 1 1 d . . . . .
H5A H 0.135851 0.481998 1.219691 0.081 Uiso 1 1 calc R U . . .
H5B H 0.246513 0.519276 1.202391 0.081 Uiso 1 1 calc R U . . .
H5C H 0.202290 0.578853 1.130138 0.081 Uiso 1 1 calc R U . . .
C6 C 0.0588(2) 0.4389(3) 0.8751(5) 0.0483(8) Uani 1 1 d . . . . .
H6A H 0.005409 0.405787 0.946456 0.073 Uiso 1 1 calc R U . . .
H6B H 0.069155 0.502419 0.854555 0.073 Uiso 1 1 calc R U . . .
H6C H 0.044825 0.403679 0.777481 0.073 Uiso 1 1 calc R U . . .
C7 C 0.1370(3) 0.3245(2) 1.0191(6) 0.0570(10) Uani 1 1 d . . . . .
H7A H 0.081625 0.296982 1.087390 0.085 Uiso 1 1 calc R U . . .
H7B H 0.122722 0.285973 0.925150 0.085 Uiso 1 1 calc R U . . .
H7C H 0.190526 0.326065 1.073230 0.085 Uiso 1 1 calc R U . . .
Y1 Y 0.333333 0.666667 0.73819(5) 0.02044(9) Uani 0.982(16) 3 d S T P C 1
ER1 Er 0.333333 0.666667 0.73819(5) 0.02044(9) Uani 0.052(8) 3 d S T P C 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
SI1 C1 1.847(2) . ?
SI1 C4 1.876(3) . ?
SI1 C3 1.878(3) . ?
SI1 C2 1.922(3) . ?
SI1 ER1 3.2902(6) . ?
SI1 Y1 3.2902(6) . ?
SI2 C1 1.853(2) . ?
SI2 C5 1.876(4) . ?
SI2 C6 1.879(3) . ?
SI2 C7 1.883(3) . ?
C1 ER1 2.379(2) . ?
C1 Y1 2.379(2) . ?
C2 ER1 2.966(3) . ?
C2 Y1 2.966(3) . ?
Y1a C1 2.378(2) 3_565 ?
Y1a C1 2.379(2) 2_665 ?
Y1a C2 2.966(3) 3_565 ?
Y1a C2 2.966(3) 2_665 ?
Y1a SI1 3.2902(6) 3_565 ?
Y1a SI1 3.2902(6) 2_665 ?
ER1b C1 2.378(2) 3_565 ?
ER1b C1 2.379(2) 2_665 ?
ER1b C2 2.966(3) 3_565 ?
ER1b C2 2.966(3) 2_665 ?
ER1b SI1 3.2902(6) 3_565 ?
ER1b SI1 3.2902(6) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 SI1 C4 114.08(14) . . ?
C1 SI1 C3 115.37(15) . . ?
C4 SI1 C3 107.52(16) . . ?
C1 SI1 C2 107.13(11) . . ?
C4 SI1 C2 105.98(15) . . ?
C3 SI1 C2 106.07(16) . . ?
C1 SI1 ER1 45.10(7) . . ?
C4 SI1 ER1 116.57(11) . . ?
C3 SI1 ER1 135.91(12) . . ?
C2 SI1 ER1 63.10(8) . . ?
C1 SI1 Y1 45.10(7) . . ?
C4 SI1 Y1 116.57(11) . . ?
C3 SI1 Y1 135.91(12) . . ?
C2 SI1 Y1 63.10(8) . . ?
C1 SI2 C5 109.72(14) . . ?
C1 SI2 C6 111.64(14) . . ?
C5 SI2 C6 107.79(19) . . ?
C1 SI2 C7 114.84(16) . . ?
C5 SI2 C7 106.2(2) . . ?
C6 SI2 C7 106.29(17) . . ?
SI1 C1 SI2 120.67(12) . . ?
SI1 C1 ER1 101.53(11) . . ?
SI2 C1 ER1 125.42(11) . . ?
SI1 C1 Y1 101.53(11) . . ?
SI2 C1 Y1 125.42(11) . . ?
SI1 C2 ER1 81.60(9) . . ?
SI1 C2 Y1 81.60(9) . . ?
C1 Y1a C1 108.35(6) 3_565 . ?
C1 Y1a C1 108.35(6) 3_565 2_665 ?
C1 Y1a C1 108.35(6) . 2_665 ?
C1 Y1a C2 151.51(9) 3_565 . ?
C1 Y1a C2 68.12(8) . . ?
C1 Y1a C2 99.22(8) 2_665 . ?
C1 Y1a C2 68.12(8) 3_565 3_565 ?
C1 Y1a C2 99.22(8) . 3_565 ?
C1 Y1a C2 151.51(9) 2_665 3_565 ?
C2 Y1a C2 84.27(9) . 3_565 ?
C1 Y1a C2 99.23(8) 3_565 2_665 ?
C1 Y1a C2 151.51(9) . 2_665 ?
C1 Y1a C2 68.12(8) 2_665 2_665 ?
C2 Y1a C2 84.27(9) . 2_665 ?
C2 Y1a C2 84.27(9) 3_565 2_665 ?
C1 Y1a SI1 132.14(6) 3_565 . ?
C1 Y1a SI1 33.37(6) . . ?
C1 Y1a SI1 111.38(6) 2_665 . ?
C2 Y1a SI1 35.30(6) . . ?
C2 Y1a SI1 87.81(6) 3_565 . ?
C2 Y1a SI1 119.56(6) 2_665 . ?
C1 Y1a SI1 33.37(6) 3_565 3_565 ?
C1 Y1a SI1 111.39(6) . 3_565 ?
C1 Y1a SI1 132.15(6) 2_665 3_565 ?
C2 Y1a SI1 119.56(6) . 3_565 ?
C2 Y1a SI1 35.30(6) 3_565 3_565 ?
C2 Y1a SI1 87.81(6) 2_665 3_565 ?
SI1 Y1a SI1 116.469(9) . 3_565 ?
C1 Y1a SI1 111.39(6) 3_565 2_665 ?
C1 Y1a SI1 132.14(6) . 2_665 ?
C1 Y1a SI1 33.37(6) 2_665 2_665 ?
C2 Y1a SI1 87.81(6) . 2_665 ?
C2 Y1a SI1 119.56(6) 3_565 2_665 ?
C2 Y1a SI1 35.30(6) 2_665 2_665 ?
SI1 Y1a SI1 116.469(9) . 2_665 ?
SI1 Y1a SI1 116.469(9) 3_565 2_665 ?
C1 ER1b C1 108.35(6) 3_565 . ?
C1 ER1b C1 108.35(6) 3_565 2_665 ?
C1 ER1b C1 108.35(6) . 2_665 ?
C1 ER1b C2 151.51(9) 3_565 . ?
C1 ER1b C2 68.12(8) . . ?
C1 ER1b C2 99.22(8) 2_665 . ?
C1 ER1b C2 68.12(8) 3_565 3_565 ?
C1 ER1b C2 99.22(8) . 3_565 ?
C1 ER1b C2 151.51(9) 2_665 3_565 ?
C2 ER1b C2 84.27(9) . 3_565 ?
C1 ER1b C2 99.23(8) 3_565 2_665 ?
C1 ER1b C2 151.51(9) . 2_665 ?
C1 ER1b C2 68.12(8) 2_665 2_665 ?
C2 ER1b C2 84.27(9) . 2_665 ?
C2 ER1b C2 84.27(9) 3_565 2_665 ?
C1 ER1b SI1 132.14(6) 3_565 . ?
C1 ER1b SI1 33.37(6) . . ?
C1 ER1b SI1 111.38(6) 2_665 . ?
C2 ER1b SI1 35.30(6) . . ?
C2 ER1b SI1 87.81(6) 3_565 . ?
C2 ER1b SI1 119.56(6) 2_665 . ?
C1 ER1b SI1 33.37(6) 3_565 3_565 ?
C1 ER1b SI1 111.39(6) . 3_565 ?
C1 ER1b SI1 132.15(6) 2_665 3_565 ?
C2 ER1b SI1 119.56(6) . 3_565 ?
C2 ER1b SI1 35.30(6) 3_565 3_565 ?
C2 ER1b SI1 87.81(6) 2_665 3_565 ?
SI1 ER1b SI1 116.469(9) . 3_565 ?
C1 ER1b SI1 111.39(6) 3_565 2_665 ?
C1 ER1b SI1 132.14(6) . 2_665 ?
C1 ER1b SI1 33.37(6) 2_665 2_665 ?
C2 ER1b SI1 87.81(6) . 2_665 ?
C2 ER1b SI1 119.56(6) 3_565 2_665 ?
C2 ER1b SI1 35.30(6) 2_665 2_665 ?
SI1 ER1b SI1 116.469(9) . 2_665 ?
SI1 ER1b SI1 116.469(9) 3_565 2_665 ?

_refine_diff_density_max         1.361
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.082



_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_Er(btmsm)3_(2)
_database_code_depnum_ccdc_archive 'CCDC 1573327'
_audit_update_record             
;
2017-09-08 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H57 Er Si6'
_chemical_formula_weight         645.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'

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

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

_cell_length_a                   16.2788(3)
_cell_length_b                   16.2788(3)
_cell_length_c                   8.5882(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1970.96(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9491
_cell_measurement_theta_min      2.4850
_cell_measurement_theta_max      32.4690

_exptl_crystal_description       rodlike
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_F_000             670
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.317
_shelx_estimated_absorpt_T_min   0.543
_shelx_estimated_absorpt_T_max   0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31271
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.502
_diffrn_reflns_theta_max         34.894
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_point_group_measured_fraction_full 0.874
_reflns_number_total             4625
_reflns_number_gt                4294
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.648
_reflns_Friedel_fraction_max     0.636
_reflns_Friedel_fraction_full    0.755

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1606 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4625
_refine_ls_number_parameters     85
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0444
_refine_ls_wR_factor_gt          0.0434
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
ER1 Er 0.333333 0.666667 0.25196(3) 0.01536(4) Uani 1 3 d S T P . .
SI1 Si 0.28594(4) 0.44982(4) 0.32509(8) 0.02132(13) Uani 1 1 d . . . . .
SI2 Si 0.16809(4) 0.44921(4) 0.02589(8) 0.02203(13) Uani 1 1 d . . . . .
C1 C 0.27230(15) 0.51145(14) 0.1547(3) 0.0187(4) Uani 1 1 d . . . . .
H1A H 0.324938 0.518736 0.085533 0.022 Uiso 1 1 calc R U . . .
C2 C 0.3670(2) 0.54529(18) 0.4700(3) 0.0276(5) Uani 1 1 d . . . . .
H2A H 0.375910 0.515096 0.562233 0.041 Uiso 1 1 calc R U . . .
H2B H 0.428678 0.586641 0.421195 0.041 Uiso 1 1 calc R U . . .
H2C H 0.338100 0.583067 0.500966 0.041 Uiso 1 1 calc R U . . .
C3 C 0.05859(18) 0.4398(2) 0.1163(4) 0.0350(6) Uani 1 1 d . . . . .
H3A H 0.004907 0.406503 0.044858 0.052 Uiso 1 1 calc R U . . .
H3B H 0.044738 0.404506 0.214335 0.052 Uiso 1 1 calc R U . . .
H3C H 0.069009 0.503553 0.136896 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3435(2) 0.3769(2) 0.2834(5) 0.0374(7) Uani 1 1 d . . . . .
H4A H 0.347737 0.347097 0.379868 0.056 Uiso 1 1 calc R U . . .
H4B H 0.305467 0.327737 0.206961 0.056 Uiso 1 1 calc R U . . .
H4C H 0.407343 0.417973 0.241709 0.056 Uiso 1 1 calc R U . . .
C5 C 0.1726(2) 0.3726(2) 0.4326(4) 0.0345(6) Uani 1 1 d . . . . .
H5A H 0.185348 0.342432 0.520853 0.052 Uiso 1 1 calc R U . . .
H5B H 0.146324 0.411382 0.470821 0.052 Uiso 1 1 calc R U . . .
H5C H 0.127002 0.323608 0.362218 0.052 Uiso 1 1 calc R U . . .
C6 C 0.1362(2) 0.32452(19) -0.0280(5) 0.0430(9) Uani 1 1 d . . . . .
H6A H 0.080463 0.296945 -0.096138 0.065 Uiso 1 1 calc R U . . .
H6B H 0.189657 0.325653 -0.082493 0.065 Uiso 1 1 calc R U . . .
H6C H 0.121940 0.286118 0.066673 0.065 Uiso 1 1 calc R U . . .
C7 C 0.1913(2) 0.5149(3) -0.1632(4) 0.0410(8) Uani 1 1 d . . . . .
H7A H 0.135869 0.481628 -0.231181 0.061 Uiso 1 1 calc R U . . .
H7B H 0.203514 0.579305 -0.143186 0.061 Uiso 1 1 calc R U . . .
H7C H 0.246749 0.518055 -0.213993 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
ER1 C1 2.358(2) 3_565 ?
ER1 C1 2.358(2) . ?
ER1 C1 2.358(2) 2_665 ?
ER1 C2 2.966(3) 3_565 ?
ER1 C2 2.966(3) 2_665 ?
ER1 C2 2.966(3) . ?
ER1 SI1 3.2752(6) 3_565 ?
ER1 SI1 3.2752(6) 2_665 ?
ER1 SI1 3.2752(6) . ?
SI1 C1 1.849(2) . ?
SI1 C5 1.875(3) . ?
SI1 C4 1.877(3) . ?
SI1 C2 1.912(3) . ?
SI2 C1 1.847(2) . ?
SI2 C7 1.876(4) . ?
SI2 C3 1.879(3) . ?
SI2 C6 1.884(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 ER1 C1 108.17(6) 3_565 . ?
C1 ER1 C1 108.17(6) 3_565 2_665 ?
C1 ER1 C1 108.17(6) . 2_665 ?
C1 ER1 C2 68.21(8) 3_565 3_565 ?
C1 ER1 C2 99.31(8) . 3_565 ?
C1 ER1 C2 151.68(8) 2_665 3_565 ?
C1 ER1 C2 99.31(8) 3_565 2_665 ?
C1 ER1 C2 151.67(8) . 2_665 ?
C1 ER1 C2 68.21(8) 2_665 2_665 ?
C2 ER1 C2 84.37(8) 3_565 2_665 ?
C1 ER1 C2 151.67(8) 3_565 . ?
C1 ER1 C2 68.21(8) . . ?
C1 ER1 C2 99.31(8) 2_665 . ?
C2 ER1 C2 84.37(8) 3_565 . ?
C2 ER1 C2 84.37(8) 2_665 . ?
C1 ER1 SI1 33.57(6) 3_565 3_565 ?
C1 ER1 SI1 111.54(5) . 3_565 ?
C1 ER1 SI1 132.05(5) 2_665 3_565 ?
C2 ER1 SI1 35.24(5) 3_565 3_565 ?
C2 ER1 SI1 87.68(5) 2_665 3_565 ?
C2 ER1 SI1 119.60(6) . 3_565 ?
C1 ER1 SI1 111.54(5) 3_565 2_665 ?
C1 ER1 SI1 132.05(5) . 2_665 ?
C1 ER1 SI1 33.57(6) 2_665 2_665 ?
C2 ER1 SI1 119.60(6) 3_565 2_665 ?
C2 ER1 SI1 35.24(5) 2_665 2_665 ?
C2 ER1 SI1 87.68(5) . 2_665 ?
SI1 ER1 SI1 116.414(9) 3_565 2_665 ?
C1 ER1 SI1 132.05(5) 3_565 . ?
C1 ER1 SI1 33.58(6) . . ?
C1 ER1 SI1 111.54(5) 2_665 . ?
C2 ER1 SI1 87.68(5) 3_565 . ?
C2 ER1 SI1 119.60(6) 2_665 . ?
C2 ER1 SI1 35.24(5) . . ?
SI1 ER1 SI1 116.414(9) 3_565 . ?
SI1 ER1 SI1 116.413(9) 2_665 . ?
C1 SI1 C5 114.11(12) . . ?
C1 SI1 C4 115.17(14) . . ?
C5 SI1 C4 107.74(14) . . ?
C1 SI1 C2 107.19(11) . . ?
C5 SI1 C2 105.81(14) . . ?
C4 SI1 C2 106.13(14) . . ?
C1 SI1 ER1 44.84(7) . . ?
C5 SI1 ER1 116.08(10) . . ?
C4 SI1 ER1 136.17(10) . . ?
C2 SI1 ER1 63.51(8) . . ?
C1 SI2 C7 109.75(12) . . ?
C1 SI2 C3 111.76(12) . . ?
C7 SI2 C3 108.47(16) . . ?
C1 SI2 C6 114.89(14) . . ?
C7 SI2 C6 105.66(19) . . ?
C3 SI2 C6 105.94(15) . . ?
SI2 C1 SI1 120.20(11) . . ?
SI2 C1 ER1 125.41(11) . . ?
SI1 C1 ER1 101.58(10) . . ?
SI1 C2 ER1 81.25(9) . . ?

_refine_diff_density_max         0.721
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.076


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
