# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1041025'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H33 N2 O P'
_chemical_formula_weight         480.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   14.42698(18)
_cell_length_b                   18.0000(2)
_cell_length_c                   10.28031(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.3655(13)
_cell_angle_gamma                90.00
_cell_volume                     2607.72(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15734
_cell_measurement_theta_min      3.0333
_cell_measurement_theta_max      32.5435

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9492
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK, CrysAlisPro, Agilent Technologies (2012) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45921
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         28.00
_reflns_number_total             6265
_reflns_number_gt                5112
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2000)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0532P)²+0.6919P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6265
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1021
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.06962(2) 0.630832(17) 0.82848(3) 0.01595(9) Uani 1 1 d . . .
O1 O 0.10667(6) 0.68251(5) 0.73749(9) 0.0214(2) Uani 1 1 d . . .
N1 N 0.18145(7) 0.54267(6) 0.67195(11) 0.0173(2) Uani 1 1 d . . .
H1 H 0.1805(12) 0.5908(11) 0.6815(17) 0.036(5) Uiso 1 1 d . . .
N2 N 0.27304(7) 0.44013(6) 0.66361(11) 0.0186(2) Uani 1 1 d . . .
C1 C 0.26713(9) 0.51113(7) 0.66303(12) 0.0164(2) Uani 1 1 d . . .
C2 C 0.34417(9) 0.57055(7) 0.66094(13) 0.0188(3) Uani 1 1 d . . .
C3 C 0.36622(11) 0.60996(9) 0.79694(15) 0.0316(3) Uani 1 1 d . . .
H3A H 0.4186 0.6451 0.7999 0.047 Uiso 1 1 calc R . .
H3B H 0.3843 0.5730 0.8679 0.047 Uiso 1 1 calc R . .
H3C H 0.3098 0.6369 0.8097 0.047 Uiso 1 1 calc R . .
C4 C 0.43648(10) 0.53791(8) 0.63529(17) 0.0300(3) Uani 1 1 d . . .
H4A H 0.4825 0.5779 0.6350 0.045 Uiso 1 1 calc R . .
H4B H 0.4237 0.5127 0.5488 0.045 Uiso 1 1 calc R . .
H4C H 0.4624 0.5022 0.7057 0.045 Uiso 1 1 calc R . .
C5 C 0.30731(10) 0.62826(8) 0.55173(15) 0.0269(3) Uani 1 1 d . . .
H5A H 0.3579 0.6638 0.5468 0.040 Uiso 1 1 calc R . .
H5B H 0.2531 0.6548 0.5730 0.040 Uiso 1 1 calc R . .
H5C H 0.2874 0.6030 0.4658 0.040 Uiso 1 1 calc R . .
C6 C 0.09599(8) 0.50633(7) 0.67904(12) 0.0157(2) Uani 1 1 d . . .
C7 C 0.06872(9) 0.43858(7) 0.61574(12) 0.0189(3) Uani 1 1 d . . .
H7A H 0.1097 0.4140 0.5686 0.023 Uiso 1 1 calc R . .
C8 C -0.01821(9) 0.40709(7) 0.62166(13) 0.0209(3) Uani 1 1 d . . .
H8A H -0.0361 0.3609 0.5788 0.025 Uiso 1 1 calc R . .
C9 C -0.07938(9) 0.44240(8) 0.68954(13) 0.0211(3) Uani 1 1 d . . .
H9A H -0.1387 0.4205 0.6931 0.025 Uiso 1 1 calc R . .
C10 C -0.05335(9) 0.50975(7) 0.75204(12) 0.0187(3) Uani 1 1 d . . .
H10A H -0.0956 0.5341 0.7974 0.022 Uiso 1 1 calc R . .
C11 C 0.03444(8) 0.54248(7) 0.74934(12) 0.0160(2) Uani 1 1 d . . .
C12 C 0.15837(9) 0.61140(7) 0.97781(12) 0.0175(2) Uani 1 1 d . . .
C13 C 0.18857(9) 0.67008(8) 1.06657(13) 0.0230(3) Uani 1 1 d . . .
H13A H 0.1566 0.7165 1.0539 0.028 Uiso 1 1 calc R . .
C14 C 0.26521(10) 0.66045(8) 1.17299(14) 0.0267(3) Uani 1 1 d . . .
H14A H 0.2858 0.7005 1.2324 0.032 Uiso 1 1 calc R . .
C15 C 0.31178(9) 0.59246(8) 1.19288(13) 0.0252(3) Uani 1 1 d . . .
H15A H 0.3648 0.5864 1.2649 0.030 Uiso 1 1 calc R . .
C16 C 0.28088(10) 0.53352(8) 1.10769(13) 0.0230(3) Uani 1 1 d . . .
H16A H 0.3118 0.4868 1.1225 0.028 Uiso 1 1 calc R . .
C17 C 0.20440(9) 0.54291(7) 1.00037(13) 0.0201(3) Uani 1 1 d . . .
H17A H 0.1835 0.5024 0.9422 0.024 Uiso 1 1 calc R . .
C18 C -0.03219(9) 0.66641(7) 0.88343(12) 0.0179(2) Uani 1 1 d . . .
C19 C -0.08469(9) 0.72344(7) 0.81074(13) 0.0214(3) Uani 1 1 d . . .
H19A H -0.0645 0.7448 0.7369 0.026 Uiso 1 1 calc R . .
C20 C -0.16680(10) 0.74908(8) 0.84668(15) 0.0259(3) Uani 1 1 d . . .
H20A H -0.2021 0.7884 0.7980 0.031 Uiso 1 1 calc R . .
C21 C -0.19722(10) 0.71736(8) 0.95350(14) 0.0248(3) Uani 1 1 d . . .
H21A H -0.2540 0.7343 0.9765 0.030 Uiso 1 1 calc R . .
C22 C -0.14454(10) 0.66083(8) 1.02685(13) 0.0224(3) Uani 1 1 d . . .
H22A H -0.1652 0.6394 1.1002 0.027 Uiso 1 1 calc R . .
C23 C -0.06179(9) 0.63571(7) 0.99314(13) 0.0207(3) Uani 1 1 d . . .
H23A H -0.0253 0.5978 1.0443 0.025 Uiso 1 1 calc R . .
C24 C 0.34741(9) 0.39396(7) 0.64533(13) 0.0189(3) Uani 1 1 d . . .
C25 C 0.40983(9) 0.36314(7) 0.75637(14) 0.0230(3) Uani 1 1 d . . .
C26 C 0.47704(10) 0.31141(8) 0.73445(17) 0.0291(3) Uani 1 1 d . . .
H26A H 0.5200 0.2906 0.8086 0.035 Uiso 1 1 calc R . .
C27 C 0.48238(10) 0.28990(8) 0.60718(17) 0.0310(3) Uani 1 1 d . . .
H27A H 0.5293 0.2553 0.5942 0.037 Uiso 1 1 calc R . .
C28 C 0.41894(10) 0.31911(7) 0.49845(16) 0.0273(3) Uani 1 1 d . . .
H28A H 0.4221 0.3036 0.4112 0.033 Uiso 1 1 calc R . .
C29 C 0.35075(9) 0.37078(7) 0.51545(14) 0.0218(3) Uani 1 1 d . . .
C30 C 0.40468(11) 0.38757(9) 0.89492(15) 0.0310(3) Uani 1 1 d . . .
H30A H 0.4446 0.3551 0.9603 0.046 Uiso 1 1 calc R . .
H30B H 0.3389 0.3846 0.9054 0.046 Uiso 1 1 calc R . .
H30C H 0.4272 0.4389 0.9091 0.046 Uiso 1 1 calc R . .
C31 C 0.28079(11) 0.40147(8) 0.39737(14) 0.0280(3) Uani 1 1 d . . .
H31A H 0.2918 0.3785 0.3155 0.042 Uiso 1 1 calc R . .
H31B H 0.2890 0.4554 0.3929 0.042 Uiso 1 1 calc R . .
H31C H 0.2161 0.3904 0.4069 0.042 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
P1 O1 1.4966(9) . ?
P1 C18 1.8005(13) . ?
P1 C11 1.8088(13) . ?
P1 C12 1.8101(13) . ?
N1 C1 1.3810(16) . ?
N1 C6 1.4113(15) . ?
N2 C1 1.2808(16) . ?
N2 C24 1.4012(16) . ?
C1 C2 1.5460(17) . ?
C2 C4 1.5292(18) . ?
C2 C5 1.5384(18) . ?
C2 C3 1.5391(19) . ?
C6 C7 1.3985(18) . ?
C6 C11 1.4174(17) . ?
C7 C8 1.3895(18) . ?
C8 C9 1.3906(19) . ?
C9 C10 1.3856(19) . ?
C10 C11 1.4025(17) . ?
C12 C17 1.3960(18) . ?
C12 C13 1.4028(18) . ?
C13 C14 1.3898(19) . ?
C14 C15 1.390(2) . ?
C15 C16 1.387(2) . ?
C16 C17 1.3934(18) . ?
C18 C19 1.3942(17) . ?
C18 C23 1.4022(18) . ?
C19 C20 1.3929(18) . ?
C20 C21 1.390(2) . ?
C21 C22 1.392(2) . ?
C22 C23 1.3881(18) . ?
C24 C25 1.4077(18) . ?
C24 C29 1.4096(19) . ?
C25 C26 1.397(2) . ?
C25 C30 1.508(2) . ?
C26 C27 1.382(2) . ?
C27 C28 1.388(2) . ?
C28 C29 1.3917(18) . ?
C29 C31 1.508(2) . ?

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
O1 P1 C18 113.55(6) . . ?
O1 P1 C11 111.63(5) . . ?
C18 P1 C11 106.53(6) . . ?
O1 P1 C12 111.58(6) . . ?
C18 P1 C12 106.20(6) . . ?
C11 P1 C12 106.92(6) . . ?
C1 N1 C6 128.11(11) . . ?
C1 N2 C24 130.04(11) . . ?
N2 C1 N1 118.00(11) . . ?
N2 C1 C2 130.02(11) . . ?
N1 C1 C2 111.90(10) . . ?
C4 C2 C5 108.14(11) . . ?
C4 C2 C3 108.39(12) . . ?
C5 C2 C3 108.88(12) . . ?
C4 C2 C1 113.07(11) . . ?
C5 C2 C1 109.88(10) . . ?
C3 C2 C1 108.39(10) . . ?
C7 C6 N1 122.81(11) . . ?
C7 C6 C11 119.54(11) . . ?
N1 C6 C11 117.59(11) . . ?
C8 C7 C6 120.13(12) . . ?
C7 C8 C9 120.74(12) . . ?
C10 C9 C8 119.64(12) . . ?
C9 C10 C11 120.97(12) . . ?
C10 C11 C6 118.96(11) . . ?
C10 C11 P1 121.87(9) . . ?
C6 C11 P1 119.13(9) . . ?
C17 C12 C13 119.11(12) . . ?
C17 C12 P1 122.44(10) . . ?
C13 C12 P1 118.10(10) . . ?
C14 C13 C12 120.14(13) . . ?
C13 C14 C15 120.24(13) . . ?
C16 C15 C14 120.05(12) . . ?
C15 C16 C17 120.00(13) . . ?
C16 C17 C12 120.43(12) . . ?
C19 C18 C23 119.81(12) . . ?
C19 C18 P1 118.67(10) . . ?
C23 C18 P1 121.44(10) . . ?
C20 C19 C18 119.81(12) . . ?
C21 C20 C19 120.26(13) . . ?
C20 C21 C22 120.03(12) . . ?
C23 C22 C21 120.14(12) . . ?
C22 C23 C18 119.92(12) . . ?
N2 C24 C25 120.02(12) . . ?
N2 C24 C29 119.02(11) . . ?
C25 C24 C29 120.38(12) . . ?
C26 C25 C24 118.52(13) . . ?
C26 C25 C30 121.54(13) . . ?
C24 C25 C30 119.92(12) . . ?
C27 C26 C25 121.38(14) . . ?
C26 C27 C28 119.71(13) . . ?
C27 C28 C29 120.94(14) . . ?
C28 C29 C24 119.03(13) . . ?
C28 C29 C31 120.88(13) . . ?
C24 C29 C31 120.09(12) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.048
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1041026'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H47 Cl2 N2 O4 P Y'
_chemical_formula_weight         774.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I-4

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

_cell_length_a                   26.2291(7)
_cell_length_b                   26.2291(7)
_cell_length_c                   10.7386(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7387.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3224
_exptl_absorpt_coefficient_mu    1.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5544
_exptl_absorpt_correction_T_max  0.7368
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31590
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7213
_reflns_number_gt                6295
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0310P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.027(4)
_refine_ls_number_reflns         7213
_refine_ls_number_parameters     432
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.064
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.712718(8) -0.076862(8) 0.15590(2) 0.01815(5) Uani 1 1 d . . .
Cl1 Cl 0.64814(2) -0.00736(2) 0.23110(6) 0.02970(16) Uani 1 1 d . . .
Cl2 Cl 0.75688(3) -0.15409(2) 0.04743(6) 0.02912(16) Uani 1 1 d . . .
P1 P 0.76918(2) 0.01335(2) -0.03173(6) 0.01841(15) Uani 1 1 d . . .
O1 O 0.73267(6) -0.03061(6) -0.01362(15) 0.0208(4) Uani 1 1 d . . .
O2 O 0.64019(6) -0.09701(6) 0.01871(16) 0.0237(4) Uani 1 1 d . . .
O3 O 0.65638(6) -0.13678(6) 0.25231(16) 0.0239(4) Uani 1 1 d . . .
N1 N 0.75547(7) -0.08504(7) 0.35871(19) 0.0192(5) Uani 1 1 d . . .
N2 N 0.78077(8) -0.02451(7) 0.22633(19) 0.0207(5) Uani 1 1 d . . .
C1 C 0.75210(9) -0.11410(9) 0.4704(2) 0.0195(6) Uani 1 1 d . . .
C2 C 0.73640(10) -0.08773(10) 0.5793(2) 0.0244(6) Uani 1 1 d . . .
C3 C 0.73157(9) -0.11480(11) 0.6899(2) 0.0288(7) Uani 1 1 d . . .
H3A H 0.7223 -0.0972 0.7638 0.035 Uiso 1 1 calc R . .
C4 C 0.73988(10) -0.16646(11) 0.6950(2) 0.0296(7) Uani 1 1 d . . .
H4A H 0.7380 -0.1840 0.7722 0.035 Uiso 1 1 calc R . .
C5 C 0.75092(10) -0.19253(11) 0.5872(3) 0.0292(7) Uani 1 1 d . . .
H5A H 0.7548 -0.2285 0.5904 0.035 Uiso 1 1 calc R . .
C6 C 0.75657(9) -0.16742(9) 0.4728(2) 0.0219(6) Uani 1 1 d . . .
C7 C 0.72256(11) -0.03148(10) 0.5734(3) 0.0300(7) Uani 1 1 d . . .
H7A H 0.7076 -0.0209 0.6529 0.045 Uiso 1 1 calc R . .
H7B H 0.6979 -0.0259 0.5063 0.045 Uiso 1 1 calc R . .
H7C H 0.7533 -0.0114 0.5571 0.045 Uiso 1 1 calc R . .
C8 C 0.76442(10) -0.19812(9) 0.3553(3) 0.0275(6) Uani 1 1 d . . .
H8A H 0.7752 -0.2328 0.3772 0.041 Uiso 1 1 calc R . .
H8B H 0.7908 -0.1819 0.3042 0.041 Uiso 1 1 calc R . .
H8C H 0.7324 -0.1996 0.3084 0.041 Uiso 1 1 calc R . .
C9 C 0.79222(9) -0.05326(8) 0.3302(2) 0.0180(5) Uani 1 1 d . . .
C10 C 0.84777(10) -0.05460(10) 0.3852(2) 0.0247(6) Uani 1 1 d . . .
C11 C 0.88372(10) -0.01954(10) 0.3116(2) 0.0278(7) Uani 1 1 d . . .
H11A H 0.9191 -0.0272 0.3340 0.042 Uiso 1 1 calc R . .
H11B H 0.8762 0.0161 0.3318 0.042 Uiso 1 1 calc R . .
H11C H 0.8788 -0.0252 0.2222 0.042 Uiso 1 1 calc R . .
C12 C 0.86683(10) -0.10944(10) 0.3654(3) 0.0335(7) Uani 1 1 d . . .
H12A H 0.9030 -0.1115 0.3879 0.050 Uiso 1 1 calc R . .
H12B H 0.8625 -0.1190 0.2778 0.050 Uiso 1 1 calc R . .
H12C H 0.8471 -0.1328 0.4180 0.050 Uiso 1 1 calc R . .
C13 C 0.85189(11) -0.04099(12) 0.5234(3) 0.0339(7) Uani 1 1 d . . .
H13A H 0.8873 -0.0451 0.5509 0.051 Uiso 1 1 calc R . .
H13B H 0.8298 -0.0636 0.5720 0.051 Uiso 1 1 calc R . .
H13C H 0.8413 -0.0055 0.5358 0.051 Uiso 1 1 calc R . .
C14 C 0.78443(9) 0.02734(9) 0.2205(2) 0.0202(6) Uani 1 1 d . . .
C15 C 0.79166(9) 0.05981(9) 0.3244(2) 0.0216(6) Uani 1 1 d . . .
H15A H 0.7940 0.0453 0.4052 0.026 Uiso 1 1 calc R . .
C16 C 0.79532(9) 0.11152(9) 0.3111(2) 0.0219(6) Uani 1 1 d . . .
H16A H 0.8017 0.1318 0.3827 0.026 Uiso 1 1 calc R . .
C17 C 0.78997(10) 0.13530(10) 0.1964(2) 0.0253(7) Uani 1 1 d . . .
H17A H 0.7929 0.1713 0.1890 0.030 Uiso 1 1 calc R . .
C18 C 0.78019(9) 0.10518(9) 0.0930(2) 0.0211(6) Uani 1 1 d . . .
H18A H 0.7751 0.1208 0.0141 0.025 Uiso 1 1 calc R . .
C19 C 0.77776(9) 0.05181(9) 0.1035(2) 0.0191(6) Uani 1 1 d . . .
C20 C 0.74423(9) 0.05484(8) -0.1501(2) 0.0200(6) Uani 1 1 d . . .
C21 C 0.69321(10) 0.07018(10) -0.1358(2) 0.0255(6) Uani 1 1 d . . .
H21A H 0.6733 0.0573 -0.0690 0.031 Uiso 1 1 calc R . .
C22 C 0.67217(11) 0.10422(11) -0.2198(3) 0.0328(7) Uani 1 1 d . . .
H22A H 0.6378 0.1149 -0.2095 0.039 Uiso 1 1 calc R . .
C23 C 0.69997(11) 0.12262(10) -0.3168(3) 0.0304(7) Uani 1 1 d . . .
H23A H 0.6851 0.1463 -0.3731 0.036 Uiso 1 1 calc R . .
C24 C 0.75025(11) 0.10677(9) -0.3335(2) 0.0270(6) Uani 1 1 d . . .
H24A H 0.7694 0.1190 -0.4024 0.032 Uiso 1 1 calc R . .
C25 C 0.77204(10) 0.07341(10) -0.2500(2) 0.0247(6) Uani 1 1 d . . .
H25A H 0.8064 0.0630 -0.2610 0.030 Uiso 1 1 calc R . .
C26 C 0.83126(9) -0.00773(9) -0.0796(2) 0.0199(6) Uani 1 1 d . . .
C27 C 0.87202(10) 0.02647(10) -0.0765(3) 0.0255(6) Uani 1 1 d . . .
H27A H 0.8670 0.0603 -0.0475 0.031 Uiso 1 1 calc R . .
C28 C 0.91955(10) 0.01097(10) -0.1157(3) 0.0299(7) Uani 1 1 d . . .
H28A H 0.9473 0.0342 -0.1135 0.036 Uiso 1 1 calc R . .
C29 C 0.92707(10) -0.03851(10) -0.1586(3) 0.0281(6) Uani 1 1 d . . .
H29A H 0.9598 -0.0487 -0.1871 0.034 Uiso 1 1 calc R . .
C30 C 0.88701(10) -0.07302(10) -0.1599(3) 0.0289(6) Uani 1 1 d . . .
H30A H 0.8923 -0.1070 -0.1879 0.035 Uiso 1 1 calc R . .
C31 C 0.83876(10) -0.05754(9) -0.1198(2) 0.0221(6) Uani 1 1 d . . .
H31A H 0.8112 -0.0810 -0.1200 0.026 Uiso 1 1 calc R . .
C32 C 0.62082(11) -0.06066(11) -0.0679(3) 0.0314(7) Uani 1 1 d . . .
H32A H 0.5946 -0.0767 -0.1198 0.047 Uiso 1 1 calc R . .
H32B H 0.6487 -0.0484 -0.1209 0.047 Uiso 1 1 calc R . .
H32C H 0.6059 -0.0319 -0.0226 0.047 Uiso 1 1 calc R . .
C33 C 0.59895(10) -0.12402(10) 0.0818(3) 0.0268(7) Uani 1 1 d . . .
H33A H 0.5764 -0.1409 0.0205 0.032 Uiso 1 1 calc R . .
H33B H 0.5784 -0.1001 0.1325 0.032 Uiso 1 1 calc R . .
C34 C 0.62450(9) -0.16273(9) 0.1631(3) 0.0253(6) Uani 1 1 d . . .
H34A H 0.5985 -0.1833 0.2071 0.030 Uiso 1 1 calc R . .
H34B H 0.6455 -0.1860 0.1116 0.030 Uiso 1 1 calc R . .
C35 C 0.63182(11) -0.12968(11) 0.3706(2) 0.0309(7) Uani 1 1 d . . .
H35A H 0.6299 -0.1624 0.4143 0.046 Uiso 1 1 calc R . .
H35B H 0.5973 -0.1164 0.3574 0.046 Uiso 1 1 calc R . .
H35C H 0.6515 -0.1054 0.4206 0.046 Uiso 1 1 calc R . .
O1S O 0.50048(16) -0.04581(16) -0.0435(3) 0.1697(18) Uani 1 1 d DU . .
C1S C 0.4710(2) -0.0807(2) -0.1092(6) 0.151(2) Uani 1 1 d DU . .
H1SA H 0.4899 -0.0924 -0.1827 0.227 Uiso 1 1 calc R . .
H1SB H 0.4392 -0.0645 -0.1355 0.227 Uiso 1 1 calc R . .
H1SC H 0.4633 -0.1100 -0.0556 0.227 Uiso 1 1 calc R . .
C2S C 0.48506(13) -0.02502(9) 0.0710(4) 0.1146(17) Uani 1 1 d DU . .
H2SA H 0.4949 -0.0471 0.1417 0.138 Uiso 1 1 calc R . .
H2SB H 0.4478 -0.0190 0.0733 0.138 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
Y1 O1 2.2494(16) . ?
Y1 N2 2.376(2) . ?
Y1 O3 2.3928(17) . ?
Y1 N1 2.459(2) . ?
Y1 O2 2.4634(17) . ?
Y1 Cl2 2.6079(7) . ?
Y1 Cl1 2.6162(7) . ?
Y1 C9 2.870(2) . ?
P1 O1 1.5114(17) . ?
P1 C19 1.782(2) . ?
P1 C26 1.795(3) . ?
P1 C20 1.796(3) . ?
O2 C32 1.426(3) . ?
O2 C33 1.460(3) . ?
O3 C35 1.436(3) . ?
O3 C34 1.442(3) . ?
N1 C9 1.311(3) . ?
N1 C1 1.424(3) . ?
N2 C14 1.365(3) . ?
N2 C9 1.380(3) . ?
C1 C6 1.404(3) . ?
C1 C2 1.419(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.521(4) . ?
C3 C4 1.374(4) . ?
C4 C5 1.375(4) . ?
C5 C6 1.402(4) . ?
C6 C8 1.511(4) . ?
C9 C10 1.572(3) . ?
C10 C13 1.530(4) . ?
C10 C11 1.536(4) . ?
C10 C12 1.538(4) . ?
C14 C15 1.416(3) . ?
C14 C19 1.422(3) . ?
C15 C16 1.367(3) . ?
C16 C17 1.388(4) . ?
C17 C18 1.387(4) . ?
C18 C19 1.406(3) . ?
C20 C25 1.386(4) . ?
C20 C21 1.406(3) . ?
C21 C22 1.384(4) . ?
C22 C23 1.360(4) . ?
C23 C24 1.394(4) . ?
C24 C25 1.377(4) . ?
C26 C31 1.390(3) . ?
C26 C27 1.396(4) . ?
C27 C28 1.377(4) . ?
C28 C29 1.391(4) . ?
C29 C30 1.387(4) . ?
C30 C31 1.397(4) . ?
C33 C34 1.498(4) . ?
O1S C1S 1.390(4) . ?
O1S C2S 1.404(4) . ?
C2S C2S 1.529(4) 2_655 ?

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
O1 Y1 N2 76.77(6) . . ?
O1 Y1 O3 148.00(6) . . ?
N2 Y1 O3 134.90(6) . . ?
O1 Y1 N1 131.13(6) . . ?
N2 Y1 N1 54.96(6) . . ?
O3 Y1 N1 80.86(6) . . ?
O1 Y1 O2 79.12(6) . . ?
N2 Y1 O2 153.46(6) . . ?
O3 Y1 O2 68.96(6) . . ?
N1 Y1 O2 149.67(6) . . ?
O1 Y1 Cl2 87.37(4) . . ?
N2 Y1 Cl2 104.92(5) . . ?
O3 Y1 Cl2 87.56(4) . . ?
N1 Y1 Cl2 97.20(5) . . ?
O2 Y1 Cl2 84.79(4) . . ?
O1 Y1 Cl1 91.41(4) . . ?
N2 Y1 Cl1 89.16(5) . . ?
O3 Y1 Cl1 85.66(4) . . ?
N1 Y1 Cl1 94.74(5) . . ?
O2 Y1 Cl1 80.45(4) . . ?
Cl2 Y1 Cl1 165.16(2) . . ?
O1 Y1 C9 104.04(6) . . ?
N2 Y1 C9 28.56(7) . . ?
O3 Y1 C9 107.95(6) . . ?
N1 Y1 C9 27.09(6) . . ?
O2 Y1 C9 175.94(6) . . ?
Cl2 Y1 C9 97.83(5) . . ?
Cl1 Y1 C9 96.82(5) . . ?
O1 P1 C19 114.02(11) . . ?
O1 P1 C26 112.12(11) . . ?
C19 P1 C26 107.03(11) . . ?
O1 P1 C20 108.81(10) . . ?
C19 P1 C20 106.22(11) . . ?
C26 P1 C20 108.34(11) . . ?
P1 O1 Y1 131.53(10) . . ?
C32 O2 C33 111.30(19) . . ?
C32 O2 Y1 121.47(15) . . ?
C33 O2 Y1 113.51(14) . . ?
C35 O3 C34 112.86(19) . . ?
C35 O3 Y1 125.06(15) . . ?
C34 O3 Y1 112.38(14) . . ?
C9 N1 C1 125.6(2) . . ?
C9 N1 Y1 94.20(15) . . ?
C1 N1 Y1 139.86(15) . . ?
C14 N2 C9 124.5(2) . . ?
C14 N2 Y1 127.89(16) . . ?
C9 N2 Y1 96.04(14) . . ?
C6 C1 C2 119.7(2) . . ?
C6 C1 N1 122.9(2) . . ?
C2 C1 N1 116.8(2) . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 C7 120.6(2) . . ?
C1 C2 C7 120.5(2) . . ?
C4 C3 C2 121.5(2) . . ?
C3 C4 C5 119.4(2) . . ?
C4 C5 C6 121.7(2) . . ?
C5 C6 C1 118.4(2) . . ?
C5 C6 C8 119.7(2) . . ?
C1 C6 C8 121.8(2) . . ?
N1 C9 N2 112.1(2) . . ?
N1 C9 C10 125.4(2) . . ?
N2 C9 C10 121.2(2) . . ?
N1 C9 Y1 58.70(12) . . ?
N2 C9 Y1 55.40(12) . . ?
C10 C9 Y1 155.97(16) . . ?
C13 C10 C11 108.4(2) . . ?
C13 C10 C12 109.2(2) . . ?
C11 C10 C12 106.8(2) . . ?
C13 C10 C9 115.1(2) . . ?
C11 C10 C9 111.2(2) . . ?
C12 C10 C9 105.7(2) . . ?
N2 C14 C15 124.9(2) . . ?
N2 C14 C19 118.8(2) . . ?
C15 C14 C19 116.2(2) . . ?
C16 C15 C14 121.6(2) . . ?
C15 C16 C17 122.1(2) . . ?
C18 C17 C16 118.3(2) . . ?
C17 C18 C19 120.8(2) . . ?
C18 C19 C14 121.0(2) . . ?
C18 C19 P1 120.27(18) . . ?
C14 C19 P1 118.69(18) . . ?
C25 C20 C21 119.0(2) . . ?
C25 C20 P1 124.68(19) . . ?
C21 C20 P1 116.31(19) . . ?
C22 C21 C20 119.6(2) . . ?
C23 C22 C21 120.9(3) . . ?
C22 C23 C24 120.0(3) . . ?
C25 C24 C23 119.9(2) . . ?
C24 C25 C20 120.6(2) . . ?
C31 C26 C27 120.2(2) . . ?
C31 C26 P1 120.45(19) . . ?
C27 C26 P1 119.35(19) . . ?
C28 C27 C26 119.8(2) . . ?
C27 C28 C29 120.3(2) . . ?
C30 C29 C28 120.3(2) . . ?
C29 C30 C31 119.6(2) . . ?
C26 C31 C30 119.8(2) . . ?
O2 C33 C34 105.6(2) . . ?
O3 C34 C33 109.07(19) . . ?
C1S O1S C2S 122.7(4) . . ?
O1S C2S C2S 100.7(2) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.063
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1041027'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H62 Er N2 O2 P Si2'
_chemical_formula_sum            'C43 H62 Er N2 O2 P Si2'
_chemical_formula_weight         893.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.2426(12)
_cell_length_b                   19.035(2)
_cell_length_c                   21.678(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.195(2)
_cell_angle_gamma                90
_cell_volume                     4209.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9109
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      32.96

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             1844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.126
_shelx_estimated_absorpt_T_min   0.641
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_T_max  0.7792
_exptl_absorpt_process_details   'SADABS 2014/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest with CMOS Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38140
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.169
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8254
_reflns_number_gt                7337
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0500P)²+5.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8254
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.005
_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 0.28946(2) 0.28590(2) 0.61345(2) 0.01558(6) Uani 1 1 d . . . . .
P1 P 0.50605(8) 0.20749(4) 0.52450(4) 0.01640(16) Uani 1 1 d . . . . .
Si1 Si 0.22591(9) 0.41146(5) 0.47110(4) 0.02169(18) Uani 1 1 d . . . . .
Si2 Si 0.51037(9) 0.41071(5) 0.68869(4) 0.0250(2) Uani 1 1 d . . . . .
O1 O 0.4747(2) 0.26935(11) 0.56416(10) 0.0187(4) Uani 1 1 d . . . . .
O2 O 0.1401(2) 0.35299(11) 0.67345(10) 0.0227(5) Uani 1 1 d . . . . .
N1 N 0.2604(3) 0.17318(13) 0.56272(12) 0.0186(5) Uani 1 1 d . . . . .
C1 C 0.1832(3) 0.14419(16) 0.60325(14) 0.0177(6) Uani 1 1 d . . . . .
N2 N 0.1621(3) 0.18912(14) 0.64769(12) 0.0188(5) Uani 1 1 d . . . . .
C2 C 0.1445(3) 0.06497(16) 0.60218(14) 0.0204(6) Uani 1 1 d . . . . .
C3 C -0.0045(3) 0.05547(17) 0.59372(16) 0.0254(7) Uani 1 1 d . . . . .
H3A H -0.0437 0.0761 0.6291 0.038 Uiso 1 1 calc R U . . .
H3B H -0.0256 0.0053 0.5911 0.038 Uiso 1 1 calc R U . . .
H3C H -0.0397 0.0789 0.5555 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2068(4) 0.02396(17) 0.55126(16) 0.0264(7) Uani 1 1 d . . . . .
H4A H 0.1931 -0.0265 0.5570 0.040 Uiso 1 1 calc R U . . .
H4B H 0.3010 0.0339 0.5537 0.040 Uiso 1 1 calc R U . . .
H4C H 0.1659 0.0383 0.5106 0.040 Uiso 1 1 calc R U . . .
C5 C 0.1988(4) 0.03094(17) 0.66383(16) 0.0286(7) Uani 1 1 d . . . . .
H5A H 0.1570 0.0524 0.6981 0.043 Uiso 1 1 calc R U . . .
H5B H 0.2938 0.0383 0.6700 0.043 Uiso 1 1 calc R U . . .
H5C H 0.1801 -0.0196 0.6626 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2552(3) 0.16538(15) 0.49896(14) 0.0181(6) Uani 1 1 d . . . . .
C7 C 0.1415(3) 0.15242(16) 0.45984(15) 0.0211(6) Uani 1 1 d . . . . .
H7A H 0.0621 0.1410 0.4771 0.025 Uiso 1 1 calc R U . . .
C8 C 0.1437(3) 0.15615(17) 0.39624(15) 0.0226(7) Uani 1 1 d . . . . .
H8A H 0.0661 0.1459 0.3704 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2569(3) 0.17451(17) 0.36928(15) 0.0234(7) Uani 1 1 d . . . . .
H9A H 0.2566 0.1773 0.3255 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3697(3) 0.18861(16) 0.40698(15) 0.0206(6) Uani 1 1 d . . . . .
H10A H 0.4472 0.2023 0.3891 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3708(3) 0.18291(15) 0.47136(14) 0.0180(6) Uani 1 1 d . . . . .
C12 C 0.6430(3) 0.22700(17) 0.48105(15) 0.0194(6) Uani 1 1 d . . . . .
C13 C 0.7081(3) 0.29056(15) 0.49149(15) 0.0204(6) Uani 1 1 d . . . . .
H13A H 0.6776 0.3235 0.5198 0.024 Uiso 1 1 calc R U . . .
C14 C 0.8177(3) 0.30615(18) 0.46074(16) 0.0248(7) Uani 1 1 d . . . . .
H14A H 0.8616 0.3498 0.4679 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8630(3) 0.25830(18) 0.41969(16) 0.0271(7) Uani 1 1 d . . . . .
H15A H 0.9393 0.2686 0.3995 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7973(3) 0.19540(19) 0.40796(17) 0.0270(7) Uani 1 1 d . . . . .
H16A H 0.8270 0.1633 0.3788 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6890(3) 0.17940(17) 0.43854(16) 0.0252(7) Uani 1 1 d . . . . .
H17A H 0.6451 0.1359 0.4308 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5528(3) 0.13274(16) 0.57292(15) 0.0195(6) Uani 1 1 d . . . . .
C19 C 0.5807(3) 0.06778(17) 0.54791(16) 0.0266(7) Uani 1 1 d . . . . .
H19A H 0.5737 0.0617 0.5042 0.032 Uiso 1 1 calc R U . . .
C20 C 0.6186(4) 0.01192(19) 0.58643(18) 0.0325(8) Uani 1 1 d . . . . .
H20A H 0.6387 -0.0322 0.5690 0.039 Uiso 1 1 calc R U . . .
C21 C 0.6272(3) 0.01996(19) 0.64940(18) 0.0322(8) Uani 1 1 d . . . . .
H21A H 0.6520 -0.0187 0.6756 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6000(4) 0.0842(2) 0.67487(17) 0.0334(8) Uani 1 1 d . . . . .
H22A H 0.6064 0.0897 0.7186 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5632(3) 0.14068(18) 0.63665(16) 0.0285(7) Uani 1 1 d . . . . .
H23A H 0.5451 0.1849 0.6543 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0839(3) 0.18021(16) 0.69824(14) 0.0208(6) Uani 1 1 d . . . . .
C25 C 0.1444(4) 0.16539(17) 0.75780(15) 0.0250(7) Uani 1 1 d . . . . .
C26 C 0.0656(4) 0.16313(18) 0.80710(15) 0.0304(8) Uani 1 1 d . . . . .
H26A H 0.1042 0.1527 0.8476 0.036 Uiso 1 1 calc R U . . .
C27 C -0.0678(4) 0.17591(19) 0.79795(17) 0.0346(9) Uani 1 1 d . . . . .
H27A H -0.1206 0.1720 0.8316 0.042 Uiso 1 1 calc R U . . .
C28 C -0.1242(4) 0.1943(2) 0.73981(17) 0.0312(8) Uani 1 1 d . . . . .
H28A H -0.2151 0.2051 0.7342 0.037 Uiso 1 1 calc R U . . .
C29 C -0.0491(3) 0.19713(17) 0.68923(15) 0.0239(7) Uani 1 1 d . . . . .
C30 C 0.2901(4) 0.15547(19) 0.76961(16) 0.0304(8) Uani 1 1 d . . . . .
H30A H 0.3090 0.1243 0.8053 0.046 Uiso 1 1 calc R U . . .
H30B H 0.3321 0.2011 0.7783 0.046 Uiso 1 1 calc R U . . .
H30C H 0.3241 0.1345 0.7330 0.046 Uiso 1 1 calc R U . . .
C31 C -0.1117(3) 0.22169(18) 0.62752(17) 0.0266(7) Uani 1 1 d . . . . .
H31A H -0.0500 0.2516 0.6076 0.040 Uiso 1 1 calc R U . . .
H31B H -0.1911 0.2485 0.6337 0.040 Uiso 1 1 calc R U . . .
H31C H -0.1347 0.1809 0.6012 0.040 Uiso 1 1 calc R U . . .
C32 C 0.1777(3) 0.34549(16) 0.52639(14) 0.0213(6) Uani 1 1 d . . . . .
H32A H 0.1417 0.3067 0.4996 0.026 Uiso 1 1 calc R U . . .
H32B H 0.1010 0.3670 0.5437 0.026 Uiso 1 1 calc R U . . .
C33 C 0.1944(4) 0.50352(19) 0.49776(18) 0.0352(8) Uani 1 1 d . . . . .
H33A H 0.2635 0.5173 0.5297 0.053 Uiso 1 1 calc R U . . .
H33B H 0.1092 0.5054 0.5149 0.053 Uiso 1 1 calc R U . . .
H33C H 0.1942 0.5358 0.4626 0.053 Uiso 1 1 calc R U . . .
C34 C 0.4038(4) 0.4047(2) 0.45870(18) 0.0329(8) Uani 1 1 d . . . . .
H34A H 0.4568 0.4169 0.4971 0.049 Uiso 1 1 calc R U . . .
H34B H 0.4240 0.4370 0.4257 0.049 Uiso 1 1 calc R U . . .
H34C H 0.4239 0.3565 0.4468 0.049 Uiso 1 1 calc R U . . .
C35 C 0.1337(4) 0.4016(2) 0.39204(17) 0.0350(8) Uani 1 1 d . . . . .
H35A H 0.1455 0.3538 0.3767 0.053 Uiso 1 1 calc R U . . .
H35B H 0.1675 0.4355 0.3634 0.053 Uiso 1 1 calc R U . . .
H35C H 0.0402 0.4105 0.3951 0.053 Uiso 1 1 calc R U . . .
C36 C 0.4475(3) 0.32146(18) 0.69957(16) 0.0257(7) Uani 1 1 d . . . . .
H36A H 0.4048 0.3196 0.7387 0.031 Uiso 1 1 calc R U . . .
H36B H 0.5218 0.2879 0.7031 0.031 Uiso 1 1 calc R U . . .
C37 C 0.5918(4) 0.4559(2) 0.75804(18) 0.0402(9) Uani 1 1 d . . . . .
H37A H 0.6712 0.4302 0.7730 0.060 Uiso 1 1 calc R U . . .
H37B H 0.5317 0.4576 0.7907 0.060 Uiso 1 1 calc R U . . .
H37C H 0.6153 0.5039 0.7469 0.060 Uiso 1 1 calc R U . . .
C38 C 0.3760(4) 0.4711(2) 0.65750(19) 0.0363(9) Uani 1 1 d . . . . .
H38A H 0.3108 0.4754 0.6877 0.054 Uiso 1 1 calc R U . . .
H38B H 0.3340 0.4520 0.6186 0.054 Uiso 1 1 calc R U . . .
H38C H 0.4127 0.5175 0.6498 0.054 Uiso 1 1 calc R U . . .
C39 C 0.6363(4) 0.4091(2) 0.6311(2) 0.0425(10) Uani 1 1 d . . . . .
H39A H 0.7058 0.3756 0.6448 0.064 Uiso 1 1 calc R U . . .
H39B H 0.6742 0.4560 0.6278 0.064 Uiso 1 1 calc R U . . .
H39C H 0.5949 0.3946 0.5906 0.064 Uiso 1 1 calc R U . . .
C40 C 0.0438(3) 0.40534(18) 0.65071(16) 0.0280(7) Uani 1 1 d . . . . .
H40A H -0.0312 0.3827 0.6264 0.034 Uiso 1 1 calc R U . . .
H40B H 0.0837 0.4401 0.6241 0.034 Uiso 1 1 calc R U . . .
C41 C -0.0008(4) 0.4407(2) 0.70841(18) 0.0352(8) Uani 1 1 d . . . . .
H41A H 0.0527 0.4829 0.7198 0.042 Uiso 1 1 calc R U . . .
H41B H -0.0943 0.4543 0.7022 0.042 Uiso 1 1 calc R U . . .
C42 C 0.0213(4) 0.3835(2) 0.75723(17) 0.0360(9) Uani 1 1 d . . . . .
H42A H 0.0295 0.4034 0.7996 0.043 Uiso 1 1 calc R U . . .
H42B H -0.0503 0.3484 0.7537 0.043 Uiso 1 1 calc R U . . .
C43 C 0.1486(4) 0.35221(18) 0.74094(15) 0.0274(7) Uani 1 1 d . . . . .
H43A H 0.2239 0.3807 0.7585 0.033 Uiso 1 1 calc R U . . .
H43B H 0.1588 0.3036 0.7569 0.033 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 O1 2.282(2) . ?
Er1 C32 2.401(3) . ?
Er1 N2 2.413(3) . ?
Er1 N1 2.417(3) . ?
Er1 C36 2.453(3) . ?
Er1 O2 2.454(2) . ?
Er1 C1 2.910(3) . ?
P1 O1 1.509(2) . ?
P1 C11 1.782(3) . ?
P1 C12 1.797(3) . ?
P1 C18 1.807(3) . ?
Si1 C32 1.834(3) . ?
Si1 C34 1.870(4) . ?
Si1 C33 1.882(4) . ?
Si1 C35 1.890(4) . ?
Si2 C36 1.839(3) . ?
Si2 C37 1.863(4) . ?
Si2 C38 1.873(4) . ?
Si2 C39 1.875(4) . ?
O2 C40 1.456(4) . ?
O2 C43 1.458(4) . ?
N1 C1 1.352(4) . ?
N1 C6 1.386(4) . ?
C1 N2 1.321(4) . ?
C1 C2 1.559(4) . ?
N2 C24 1.425(4) . ?
C2 C3 1.531(4) . ?
C2 C4 1.537(4) . ?
C2 C5 1.543(4) . ?
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 C7 1.399(5) . ?
C6 C11 1.414(4) . ?
C7 C8 1.383(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.389(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.380(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.399(4) . ?
C10 H10A 0.9500 . ?
C12 C13 1.390(4) . ?
C12 C17 1.404(5) . ?
C13 C14 1.388(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.377(5) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.384(5) . ?
C18 C19 1.390(4) . ?
C19 C20 1.386(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.369(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.380(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.389(5) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C29 1.396(5) . ?
C24 C25 1.409(5) . ?
C25 C26 1.397(5) . ?
C25 C30 1.503(5) . ?
C26 C27 1.384(6) . ?
C26 H26A 0.9500 . ?
C27 C28 1.383(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.396(5) . ?
C28 H28A 0.9500 . ?
C29 C31 1.505(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.526(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.521(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.504(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 C32 93.12(9) . . ?
O1 Er1 N2 122.29(8) . . ?
C32 Er1 N2 111.71(10) . . ?
O1 Er1 N1 74.80(8) . . ?
C32 Er1 N1 91.80(10) . . ?
N2 Er1 N1 54.16(8) . . ?
O1 Er1 C36 82.82(10) . . ?
C32 Er1 C36 134.63(11) . . ?
N2 Er1 C36 108.34(10) . . ?
N1 Er1 C36 129.56(10) . . ?
O1 Er1 O2 154.76(8) . . ?
C32 Er1 O2 83.99(9) . . ?
N2 Er1 O2 81.60(8) . . ?
N1 Er1 O2 130.24(8) . . ?
C36 Er1 O2 81.56(10) . . ?
O1 Er1 C1 99.06(8) . . ?
C32 Er1 C1 103.29(9) . . ?
N2 Er1 C1 26.70(8) . . ?
N1 Er1 C1 27.45(8) . . ?
C36 Er1 C1 122.02(10) . . ?
O2 Er1 C1 106.02(8) . . ?
O1 P1 C11 112.33(13) . . ?
O1 P1 C12 110.71(14) . . ?
C11 P1 C12 108.25(15) . . ?
O1 P1 C18 110.01(14) . . ?
C11 P1 C18 108.56(14) . . ?
C12 P1 C18 106.79(14) . . ?
C32 Si1 C34 111.70(16) . . ?
C32 Si1 C33 111.90(16) . . ?
C34 Si1 C33 107.74(18) . . ?
C32 Si1 C35 112.52(16) . . ?
C34 Si1 C35 106.05(18) . . ?
C33 Si1 C35 106.57(18) . . ?
C36 Si2 C37 117.36(17) . . ?
C36 Si2 C38 111.05(17) . . ?
C37 Si2 C38 105.56(19) . . ?
C36 Si2 C39 109.86(17) . . ?
C37 Si2 C39 105.1(2) . . ?
C38 Si2 C39 107.3(2) . . ?
P1 O1 Er1 127.10(12) . . ?
C40 O2 C43 108.9(2) . . ?
C40 O2 Er1 127.76(18) . . ?
C43 O2 Er1 122.92(19) . . ?
C1 N1 C6 129.2(3) . . ?
C1 N1 Er1 97.00(18) . . ?
C6 N1 Er1 122.73(19) . . ?
N2 C1 N1 110.7(3) . . ?
N2 C1 C2 125.4(3) . . ?
N1 C1 C2 123.3(3) . . ?
N2 C1 Er1 55.18(16) . . ?
N1 C1 Er1 55.54(15) . . ?
C2 C1 Er1 172.2(2) . . ?
C1 N2 C24 128.6(3) . . ?
C1 N2 Er1 98.12(18) . . ?
C24 N2 Er1 133.22(19) . . ?
C3 C2 C4 109.2(3) . . ?
C3 C2 C5 109.4(3) . . ?
C4 C2 C5 105.6(3) . . ?
C3 C2 C1 111.4(3) . . ?
C4 C2 C1 112.4(3) . . ?
C5 C2 C1 108.8(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 125.3(3) . . ?
N1 C6 C11 116.0(3) . . ?
C7 C6 C11 117.9(3) . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C7 C8 C9 121.5(3) . . ?
C7 C8 H8A 119.3 . . ?
C9 C8 H8A 119.3 . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C10 C11 C6 120.6(3) . . ?
C10 C11 P1 124.0(2) . . ?
C6 C11 P1 114.8(2) . . ?
C13 C12 C17 118.9(3) . . ?
C13 C12 P1 118.7(2) . . ?
C17 C12 P1 122.3(2) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C12 120.4(3) . . ?
C16 C17 H17A 119.8 . . ?
C12 C17 H17A 119.8 . . ?
C23 C18 C19 119.1(3) . . ?
C23 C18 P1 119.1(2) . . ?
C19 C18 P1 121.8(3) . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C18 C23 C22 120.2(3) . . ?
C18 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C29 C24 C25 121.1(3) . . ?
C29 C24 N2 118.3(3) . . ?
C25 C24 N2 119.8(3) . . ?
C26 C25 C24 118.1(3) . . ?
C26 C25 C30 119.9(3) . . ?
C24 C25 C30 121.9(3) . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 120.7(4) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
C24 C29 C28 118.8(3) . . ?
C24 C29 C31 121.9(3) . . ?
C28 C29 C31 119.3(3) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 Er1 134.41(17) . . ?
Si1 C32 H32A 103.6 . . ?
Er1 C32 H32A 103.6 . . ?
Si1 C32 H32B 103.6 . . ?
Er1 C32 H32B 103.6 . . ?
H32A C32 H32B 105.3 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 Er1 111.82(16) . . ?
Si2 C36 H36A 109.3 . . ?
Er1 C36 H36A 109.3 . . ?
Si2 C36 H36B 109.3 . . ?
Er1 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O2 C40 C41 105.6(3) . . ?
O2 C40 H40A 110.6 . . ?
C41 C40 H40A 110.6 . . ?
O2 C40 H40B 110.6 . . ?
C41 C40 H40B 110.6 . . ?
H40A C40 H40B 108.8 . . ?
C42 C41 C40 102.6(3) . . ?
C42 C41 H41A 111.3 . . ?
C40 C41 H41A 111.3 . . ?
C42 C41 H41B 111.3 . . ?
C40 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
C43 C42 C41 101.4(3) . . ?
C43 C42 H42A 111.5 . . ?
C41 C42 H42A 111.5 . . ?
C43 C42 H42B 111.5 . . ?
C41 C42 H42B 111.5 . . ?
H42A C42 H42B 109.3 . . ?
O2 C43 C42 104.9(3) . . ?
O2 C43 H43A 110.8 . . ?
C42 C43 H43A 110.8 . . ?
O2 C43 H43B 110.8 . . ?
C42 C43 H43B 110.8 . . ?
H43A C43 H43B 108.8 . . ?

_refine_diff_density_max         1.927
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.116

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1041028'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42.50 H58 Lu N2 O P Si2'
_chemical_formula_weight         875.03

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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.65759(19)
_cell_length_b                   11.93192(15)
_cell_length_c                   18.0960(3)
_cell_angle_alpha                74.6192(12)
_cell_angle_beta                 72.6296(14)
_cell_angle_gamma                63.0777(14)
_cell_volume                     2116.79(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22532
_cell_measurement_theta_min      3.2880
_cell_measurement_theta_max      32.2600

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             898
_exptl_absorpt_coefficient_mu    2.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3727
_exptl_absorpt_correction_T_max  0.7093
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK, CrysAlisPro, Agilent Technologies (2012) 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34254
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         27.00
_reflns_number_total             9179
_reflns_number_gt                8324
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2000)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0234P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9179
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0516
_refine_ls_wR_factor_gt          0.0504
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.390129(7) 0.103845(8) 0.264459(5) 0.01313(2) Uani 1 1 d . . .
P1 P 0.37366(4) 0.39480(5) 0.23514(3) 0.01399(11) Uani 1 1 d . . .
Si1 Si 0.74486(5) -0.07384(5) 0.18426(3) 0.01957(13) Uani 1 1 d . . .
Si2 Si 0.27405(5) 0.05115(6) 0.47674(3) 0.02099(13) Uani 1 1 d . . .
O1 O 0.45268(12) 0.25383(12) 0.25891(8) 0.0169(3) Uani 1 1 d . . .
N1 N 0.18872(14) 0.28581(15) 0.25925(10) 0.0154(4) Uani 1 1 d . . .
N2 N 0.22146(14) 0.11824(15) 0.21392(10) 0.0173(4) Uani 1 1 d . . .
C1 C 0.13745(18) 0.23706(19) 0.22465(12) 0.0181(4) Uani 1 1 d . . .
C2 C 0.00317(19) 0.3080(2) 0.19863(14) 0.0284(5) Uani 1 1 d . . .
C3 C -0.0500(2) 0.4537(2) 0.19308(14) 0.0291(6) Uani 1 1 d . . .
H3A H 0.0195 0.4824 0.1629 0.044 Uiso 1 1 calc R . .
H3B H -0.0785 0.4761 0.2459 0.044 Uiso 1 1 calc R . .
H3C H -0.1249 0.4952 0.1670 0.044 Uiso 1 1 calc R . .
C4 C -0.0959(2) 0.2579(2) 0.2577(2) 0.0521(9) Uani 1 1 d . . .
H4A H -0.0660 0.1673 0.2563 0.078 Uiso 1 1 calc R . .
H4B H -0.1824 0.3050 0.2438 0.078 Uiso 1 1 calc R . .
H4C H -0.1021 0.2697 0.3106 0.078 Uiso 1 1 calc R . .
C5 C 0.0110(3) 0.2859(3) 0.11747(19) 0.0760(10) Uani 1 1 d . . .
H5A H 0.0733 0.3170 0.0785 0.114 Uiso 1 1 calc R . .
H5B H -0.0761 0.3318 0.1043 0.114 Uiso 1 1 calc R . .
H5C H 0.0409 0.1947 0.1176 0.114 Uiso 1 1 calc R . .
C6 C 0.13266(18) 0.38702(18) 0.30146(12) 0.0174(4) Uani 1 1 d . . .
C7 C 0.21256(17) 0.45072(18) 0.29553(11) 0.0149(4) Uani 1 1 d . . .
C8 C 0.16997(19) 0.54769(19) 0.34018(12) 0.0193(5) Uani 1 1 d . . .
H8A H 0.2247 0.5899 0.3353 0.023 Uiso 1 1 calc R . .
C9 C 0.04884(19) 0.5820(2) 0.39121(12) 0.0232(5) Uani 1 1 d . . .
H9A H 0.0187 0.6492 0.4203 0.028 Uiso 1 1 calc R . .
C10 C -0.0281(2) 0.5166(2) 0.39921(13) 0.0244(5) Uani 1 1 d . . .
H10A H -0.1105 0.5385 0.4351 0.029 Uiso 1 1 calc R . .
C11 C 0.01267(19) 0.4204(2) 0.35605(12) 0.0216(5) Uani 1 1 d . . .
H11A H -0.0413 0.3763 0.3635 0.026 Uiso 1 1 calc R . .
C12 C 0.45497(17) 0.48608(18) 0.24366(11) 0.0159(4) Uani 1 1 d . . .
C13 C 0.53757(19) 0.4386(2) 0.29629(13) 0.0229(5) Uani 1 1 d . . .
H13A H 0.5569 0.3552 0.3249 0.027 Uiso 1 1 calc R . .
C14 C 0.5919(2) 0.5146(2) 0.30674(14) 0.0299(5) Uani 1 1 d . . .
H14A H 0.6489 0.4827 0.3425 0.036 Uiso 1 1 calc R . .
C15 C 0.5633(2) 0.6359(2) 0.26541(14) 0.0302(5) Uani 1 1 d . . .
H15A H 0.6002 0.6873 0.2733 0.036 Uiso 1 1 calc R . .
C16 C 0.4814(2) 0.6835(2) 0.21244(14) 0.0279(5) Uani 1 1 d . . .
H16A H 0.4626 0.7668 0.1837 0.033 Uiso 1 1 calc R . .
C17 C 0.42696(19) 0.60833(19) 0.20181(13) 0.0219(5) Uani 1 1 d . . .
H17A H 0.3703 0.6404 0.1658 0.026 Uiso 1 1 calc R . .
C18 C 0.35803(17) 0.42714(18) 0.13477(11) 0.0158(4) Uani 1 1 d . . .
C19 C 0.25013(18) 0.5287(2) 0.10908(12) 0.0206(5) Uani 1 1 d . . .
H19A H 0.1828 0.5823 0.1447 0.025 Uiso 1 1 calc R . .
C20 C 0.2411(2) 0.5512(2) 0.03146(13) 0.0258(5) Uani 1 1 d . . .
H20A H 0.1676 0.6209 0.0140 0.031 Uiso 1 1 calc R . .
C21 C 0.3378(2) 0.4736(2) -0.02079(13) 0.0260(5) Uani 1 1 d . . .
H21A H 0.3309 0.4898 -0.0740 0.031 Uiso 1 1 calc R . .
C22 C 0.4454(2) 0.3713(2) 0.00484(12) 0.0251(5) Uani 1 1 d . . .
H22A H 0.5115 0.3169 -0.0307 0.030 Uiso 1 1 calc R . .
C23 C 0.45621(18) 0.34867(19) 0.08210(12) 0.0200(5) Uani 1 1 d . . .
H23A H 0.5305 0.2797 0.0992 0.024 Uiso 1 1 calc R . .
C24 C 0.21154(17) 0.03550(18) 0.17381(12) 0.0170(4) Uani 1 1 d . . .
C25 C 0.15750(18) -0.05216(19) 0.21631(12) 0.0202(5) Uani 1 1 d . . .
C26 C 0.14822(18) -0.13147(19) 0.17623(13) 0.0218(5) Uani 1 1 d . . .
H26A H 0.1073 -0.1879 0.2042 0.026 Uiso 1 1 calc R . .
C27 C 0.19726(19) -0.1297(2) 0.09679(13) 0.0245(5) Uani 1 1 d . . .
H27A H 0.1883 -0.1829 0.0699 0.029 Uiso 1 1 calc R . .
C28 C 0.25988(19) -0.0495(2) 0.05639(12) 0.0224(5) Uani 1 1 d . . .
H28A H 0.2981 -0.0520 0.0022 0.027 Uiso 1 1 calc R . .
C29 C 0.26801(18) 0.03424(19) 0.09325(12) 0.0187(5) Uani 1 1 d . . .
C30 C 0.1148(2) -0.0661(2) 0.30477(13) 0.0311(6) Uani 1 1 d . . .
H30A H 0.0577 -0.1123 0.3224 0.047 Uiso 1 1 calc R . .
H30B H 0.0665 0.0183 0.3208 0.047 Uiso 1 1 calc R . .
H30C H 0.1925 -0.1134 0.3283 0.047 Uiso 1 1 calc R . .
C31 C 0.33364(19) 0.1221(2) 0.04656(13) 0.0259(5) Uani 1 1 d . . .
H31A H 0.3228 0.1424 -0.0077 0.039 Uiso 1 1 calc R . .
H31B H 0.4275 0.0804 0.0476 0.039 Uiso 1 1 calc R . .
H31C H 0.2933 0.2006 0.0694 0.039 Uiso 1 1 calc R . .
C32 C 0.57295(17) -0.01976(19) 0.17714(12) 0.0178(4) Uani 1 1 d . . .
H32A H 0.5601 -0.0972 0.1791 0.021 Uiso 1 1 calc R . .
H32B H 0.5655 0.0289 0.1239 0.021 Uiso 1 1 calc R . .
C33 C 0.8712(2) -0.1849(2) 0.11433(13) 0.0287(6) Uani 1 1 d . . .
H33A H 0.8478 -0.2559 0.1187 0.043 Uiso 1 1 calc R . .
H33B H 0.9578 -0.2176 0.1272 0.043 Uiso 1 1 calc R . .
H33C H 0.8739 -0.1389 0.0606 0.043 Uiso 1 1 calc R . .
C34 C 0.7862(2) 0.0673(2) 0.16455(18) 0.0396(7) Uani 1 1 d . . .
H34A H 0.7261 0.1253 0.2022 0.059 Uiso 1 1 calc R . .
H34B H 0.7774 0.1116 0.1112 0.059 Uiso 1 1 calc R . .
H34C H 0.8769 0.0389 0.1699 0.059 Uiso 1 1 calc R . .
C35 C 0.7731(2) -0.1639(3) 0.28370(14) 0.0378(7) Uani 1 1 d . . .
H35A H 0.7123 -0.1105 0.3237 0.057 Uiso 1 1 calc R . .
H35B H 0.8639 -0.1869 0.2867 0.057 Uiso 1 1 calc R . .
H35C H 0.7580 -0.2413 0.2928 0.057 Uiso 1 1 calc R . .
C36 C 0.3871(2) -0.01613(19) 0.38885(12) 0.0224(5) Uani 1 1 d . . .
H36A H 0.3710 -0.0896 0.3863 0.027 Uiso 1 1 calc R . .
H36B H 0.4773 -0.0510 0.3983 0.027 Uiso 1 1 calc R . .
C37 C 0.2937(2) 0.1943(2) 0.48569(13) 0.0275(5) Uani 1 1 d . . .
H37A H 0.2684 0.2609 0.4410 0.041 Uiso 1 1 calc R . .
H37B H 0.3857 0.1708 0.4862 0.041 Uiso 1 1 calc R . .
H37C H 0.2372 0.2259 0.5345 0.041 Uiso 1 1 calc R . .
C38 C 0.1009(2) 0.1028(2) 0.46755(14) 0.0323(6) Uani 1 1 d . . .
H38A H 0.0868 0.1589 0.4176 0.048 Uiso 1 1 calc R . .
H38B H 0.0399 0.1487 0.5108 0.048 Uiso 1 1 calc R . .
H38C H 0.0852 0.0280 0.4694 0.048 Uiso 1 1 calc R . .
C39 C 0.2920(2) -0.0600(2) 0.57231(13) 0.0351(6) Uani 1 1 d . . .
H39A H 0.2796 -0.1349 0.5701 0.053 Uiso 1 1 calc R . .
H39B H 0.2257 -0.0162 0.6151 0.053 Uiso 1 1 calc R . .
H39C H 0.3800 -0.0867 0.5815 0.053 Uiso 1 1 calc R . .
C1S C 0.4011(4) 0.5803(5) 0.4909(3) 0.0272(12) Uani 0.50 1 d P A -1
C2S C 0.4948(5) 0.6178(5) 0.4971(3) 0.0258(12) Uani 0.50 1 d P A -1
H2SA H 0.4769 0.7054 0.4908 0.031 Uiso 0.50 1 calc PR A -1
C3S C 0.6157(5) 0.5239(6) 0.5128(3) 0.0414(18) Uani 0.50 1 d P A -1
H3SA H 0.6803 0.5493 0.5159 0.050 Uiso 0.50 1 calc PR A -1
C4S C 0.6445(7) 0.3949(7) 0.5241(4) 0.065(3) Uani 0.50 1 d P A -1
H4SA H 0.7270 0.3306 0.5335 0.078 Uiso 0.50 1 calc PR A -1
C5S C 0.5410(9) 0.3673(8) 0.5203(4) 0.060(3) Uani 0.50 1 d P A -1
H5SA H 0.5545 0.2804 0.5305 0.072 Uiso 0.50 1 calc PR A -1
C6S C 0.4288(7) 0.4508(6) 0.5042(4) 0.0460(18) Uani 0.50 1 d P A -1
H6SA H 0.3653 0.4236 0.5014 0.055 Uiso 0.50 1 calc PR A -1
C7S C 0.2751(5) 0.6796(6) 0.4714(4) 0.0472(15) Uani 0.50 1 d P A -1
H7SA H 0.2082 0.6446 0.4883 0.071 Uiso 0.50 1 calc PR A -1
H7SB H 0.2874 0.7080 0.4147 0.071 Uiso 0.50 1 calc PR A -1
H7SC H 0.2463 0.7520 0.4984 0.071 Uiso 0.50 1 calc PR A -1


_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
Lu1 O1 2.1880(14) . ?
Lu1 C36 2.325(2) . ?
Lu1 N2 2.3274(17) . ?
Lu1 C32 2.3650(18) . ?
Lu1 N1 2.3755(14) . ?
Lu1 C1 2.8534(19) . ?
Lu1 P1 3.2941(5) . ?
P1 O1 1.5207(13) . ?
P1 C7 1.7869(18) . ?
P1 C12 1.794(2) . ?
P1 C18 1.801(2) . ?
Si1 C32 1.8407(19) . ?
Si1 C35 1.873(2) . ?
Si1 C34 1.874(3) . ?
Si1 C33 1.880(2) . ?
Si2 C36 1.838(2) . ?
Si2 C38 1.872(2) . ?
Si2 C37 1.876(2) . ?
Si2 C39 1.882(2) . ?
N1 C1 1.349(3) . ?
N1 C6 1.395(3) . ?
N2 C1 1.335(2) . ?
N2 C24 1.431(3) . ?
C1 C2 1.555(3) . ?
C2 C5 1.529(4) . ?
C2 C4 1.543(3) . ?
C2 C3 1.545(3) . ?
C6 C11 1.404(3) . ?
C6 C7 1.412(3) . ?
C7 C8 1.405(3) . ?
C8 C9 1.383(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.384(3) . ?
C12 C13 1.387(3) . ?
C12 C17 1.392(3) . ?
C13 C14 1.394(3) . ?
C14 C15 1.380(3) . ?
C15 C16 1.386(3) . ?
C16 C17 1.387(3) . ?
C18 C19 1.391(3) . ?
C18 C23 1.395(3) . ?
C19 C20 1.385(3) . ?
C20 C21 1.381(3) . ?
C21 C22 1.392(3) . ?
C22 C23 1.385(3) . ?
C24 C25 1.401(3) . ?
C24 C29 1.410(3) . ?
C25 C26 1.392(3) . ?
C25 C30 1.515(3) . ?
C26 C27 1.378(3) . ?
C27 C28 1.388(3) . ?
C28 C29 1.389(3) . ?
C29 C31 1.506(3) . ?
C1S C6S 1.395(8) . ?
C1S C2S 1.397(8) . ?
C1S C7S 1.482(7) . ?
C2S C3S 1.401(7) . ?
C3S C4S 1.389(11) . ?
C4S C5S 1.410(12) . ?
C5S C6S 1.297(10) . ?

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
O1 Lu1 C36 109.72(7) . . ?
O1 Lu1 N2 128.21(5) . . ?
C36 Lu1 N2 109.72(7) . . ?
O1 Lu1 C32 98.95(6) . . ?
C36 Lu1 C32 108.12(7) . . ?
N2 Lu1 C32 99.29(6) . . ?
O1 Lu1 N1 79.53(5) . . ?
C36 Lu1 N1 111.18(6) . . ?
N2 Lu1 N1 55.57(6) . . ?
C32 Lu1 N1 138.68(6) . . ?
O1 Lu1 C1 104.34(5) . . ?
C36 Lu1 C1 113.63(7) . . ?
N2 Lu1 C1 27.54(6) . . ?
C32 Lu1 C1 120.61(6) . . ?
N1 Lu1 C1 28.04(6) . . ?
O1 Lu1 P1 22.41(3) . . ?
C36 Lu1 P1 120.93(6) . . ?
N2 Lu1 P1 106.28(4) . . ?
C32 Lu1 P1 110.34(5) . . ?
N1 Lu1 P1 58.02(4) . . ?
C1 Lu1 P1 81.94(4) . . ?
O1 P1 C7 112.18(8) . . ?
O1 P1 C12 110.16(8) . . ?
C7 P1 C12 107.41(9) . . ?
O1 P1 C18 110.68(9) . . ?
C7 P1 C18 108.46(9) . . ?
C12 P1 C18 107.81(9) . . ?
O1 P1 Lu1 33.27(5) . . ?
C7 P1 Lu1 92.28(7) . . ?
C12 P1 Lu1 143.35(6) . . ?
C18 P1 Lu1 94.10(7) . . ?
C32 Si1 C35 111.42(10) . . ?
C32 Si1 C34 109.39(10) . . ?
C35 Si1 C34 109.05(13) . . ?
C32 Si1 C33 115.35(10) . . ?
C35 Si1 C33 104.60(11) . . ?
C34 Si1 C33 106.74(11) . . ?
C36 Si2 C38 109.04(11) . . ?
C36 Si2 C37 110.19(10) . . ?
C38 Si2 C37 108.10(10) . . ?
C36 Si2 C39 115.80(10) . . ?
C38 Si2 C39 105.97(11) . . ?
C37 Si2 C39 107.43(12) . . ?
P1 O1 Lu1 124.31(8) . . ?
C1 N1 C6 132.76(16) . . ?
C1 N1 Lu1 96.09(11) . . ?
C6 N1 Lu1 128.24(13) . . ?
C1 N2 C24 128.22(17) . . ?
C1 N2 Lu1 98.73(13) . . ?
C24 N2 Lu1 132.62(11) . . ?
N2 C1 N1 109.58(16) . . ?
N2 C1 C2 124.47(19) . . ?
N1 C1 C2 125.93(17) . . ?
N2 C1 Lu1 53.72(10) . . ?
N1 C1 Lu1 55.87(9) . . ?
C2 C1 Lu1 177.06(14) . . ?
C5 C2 C4 107.6(2) . . ?
C5 C2 C3 105.3(2) . . ?
C4 C2 C3 110.26(17) . . ?
C5 C2 C1 112.88(18) . . ?
C4 C2 C1 108.39(19) . . ?
C3 C2 C1 112.35(19) . . ?
N1 C6 C11 126.04(19) . . ?
N1 C6 C7 116.03(16) . . ?
C11 C6 C7 117.40(19) . . ?
C8 C7 C6 120.86(17) . . ?
C8 C7 P1 121.63(15) . . ?
C6 C7 P1 117.34(15) . . ?
C9 C8 C7 120.4(2) . . ?
C8 C9 C10 118.9(2) . . ?
C11 C10 C9 121.42(19) . . ?
C10 C11 C6 120.9(2) . . ?
C13 C12 C17 120.2(2) . . ?
C13 C12 P1 119.89(16) . . ?
C17 C12 P1 119.73(16) . . ?
C12 C13 C14 119.2(2) . . ?
C15 C14 C13 120.3(2) . . ?
C14 C15 C16 120.6(2) . . ?
C15 C16 C17 119.3(2) . . ?
C16 C17 C12 120.3(2) . . ?
C19 C18 C23 119.68(19) . . ?
C19 C18 P1 121.19(15) . . ?
C23 C18 P1 119.13(15) . . ?
C20 C19 C18 119.82(18) . . ?
C21 C20 C19 120.69(19) . . ?
C20 C21 C22 119.7(2) . . ?
C23 C22 C21 120.15(19) . . ?
C22 C23 C18 120.00(18) . . ?
C25 C24 C29 120.44(19) . . ?
C25 C24 N2 119.71(18) . . ?
C29 C24 N2 119.56(18) . . ?
C26 C25 C24 118.86(19) . . ?
C26 C25 C30 119.6(2) . . ?
C24 C25 C30 121.5(2) . . ?
C27 C26 C25 121.3(2) . . ?
C26 C27 C28 119.3(2) . . ?
C27 C28 C29 121.6(2) . . ?
C28 C29 C24 118.24(19) . . ?
C28 C29 C31 119.74(19) . . ?
C24 C29 C31 122.0(2) . . ?
Si1 C32 Lu1 123.69(10) . . ?
Si2 C36 Lu1 122.42(10) . . ?
C6S C1S C2S 118.8(5) . . ?
C6S C1S C7S 122.5(6) . . ?
C2S C1S C7S 118.7(5) . . ?
C1S C2S C3S 118.8(6) . . ?
C4S C3S C2S 122.3(7) . . ?
C3S C4S C5S 114.4(6) . . ?
C6S C5S C4S 125.5(8) . . ?
C5S C6S C1S 120.2(7) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.086
