# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_yampo
_database_code_depnum_ccdc_archive 'CCDC 1439443'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2016-02-02 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 H68 N4 O P Si4 Y'
_chemical_formula_sum            'C43 H68 N4 O P Si4 Y'
_chemical_formula_weight         889.25

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   21.2784(9)
_cell_length_b                   12.6709(5)
_cell_length_c                   36.8622(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.1430(10)
_cell_angle_gamma                90
_cell_volume                     9593.6(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6079
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.95

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             3776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.384
_shelx_estimated_absorpt_T_min   0.594
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.751
_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_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50161
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12692
_reflns_number_gt                9837
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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+1.1200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         12692
_refine_ls_number_parameters     504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
Y1 Y 0.27652(2) 0.34048(2) 0.38287(2) 0.01490(5) Uani 1 1 d . . . . .
Si1 Si 0.39165(3) 0.16417(4) 0.43391(2) 0.02186(12) Uani 1 1 d . . . . .
Si2 Si 0.29709(3) 0.07757(4) 0.36655(2) 0.02468(13) Uani 1 1 d . . . . .
Si3 Si 0.10600(3) 0.34031(5) 0.32654(2) 0.02258(12) Uani 1 1 d . . . . .
Si4 Si 0.14201(2) 0.29617(4) 0.40824(2) 0.02011(11) Uani 1 1 d . . . . .
P1 P 0.35908(2) 0.41774(4) 0.31766(2) 0.01735(10) Uani 1 1 d . . . . .
O1 O 0.30049(6) 0.36994(10) 0.32772(4) 0.0188(3) Uani 1 1 d . . . . .
N1 N 0.28933(7) 0.50175(12) 0.42130(4) 0.0171(3) Uani 1 1 d . . . . .
N2 N 0.36961(7) 0.45703(12) 0.39733(4) 0.0174(3) Uani 1 1 d . . . . .
N3 N 0.32556(8) 0.18242(12) 0.39590(5) 0.0201(3) Uani 1 1 d . . . . .
N4 N 0.16476(7) 0.32944(12) 0.36820(4) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.34607(9) 0.53292(14) 0.41603(5) 0.0163(4) Uani 1 1 d . . . . .
C2 C 0.37936(10) 0.64149(15) 0.42639(6) 0.0233(4) Uani 1 1 d . . . . .
C3 C 0.33360(11) 0.73013(16) 0.43131(8) 0.0369(6) Uani 1 1 d . . . . .
H3A H 0.3578 0.7966 0.4363 0.055 Uiso 1 1 calc R U . . .
H3B H 0.3154 0.7136 0.4525 0.055 Uiso 1 1 calc R U . . .
H3C H 0.2982 0.7370 0.4083 0.055 Uiso 1 1 calc R U . . .
C4 C 0.43359(15) 0.6334(2) 0.46323(8) 0.0614(9) Uani 1 1 d . . . . .
H4A H 0.4464 0.7044 0.4729 0.092 Uiso 1 1 calc R U . . .
H4B H 0.4713 0.5971 0.4585 0.092 Uiso 1 1 calc R U . . .
H4C H 0.4176 0.5935 0.4818 0.092 Uiso 1 1 calc R U . . .
C5 C 0.40893(13) 0.67849(17) 0.39485(8) 0.0442(7) Uani 1 1 d . . . . .
H5A H 0.4307 0.7465 0.4017 0.066 Uiso 1 1 calc R U . . .
H5B H 0.3743 0.6864 0.3715 0.066 Uiso 1 1 calc R U . . .
H5C H 0.4406 0.6263 0.3911 0.066 Uiso 1 1 calc R U . . .
C6 C 0.24631(9) 0.56304(14) 0.43669(5) 0.0172(4) Uani 1 1 d . . . . .
C7 C 0.19489(9) 0.61708(15) 0.41199(5) 0.0203(4) Uani 1 1 d . . . . .
C8 C 0.15125(10) 0.67384(16) 0.42673(6) 0.0270(4) Uani 1 1 d . . . . .
H8A H 0.1165 0.7109 0.4102 0.032 Uiso 1 1 calc R U . . .
C9 C 0.15783(10) 0.67702(16) 0.46505(7) 0.0293(5) Uani 1 1 d . . . . .
H9A H 0.1282 0.7169 0.4749 0.035 Uiso 1 1 calc R U . . .
C10 C 0.20760(10) 0.62191(17) 0.48882(6) 0.0264(4) Uani 1 1 d . . . . .
H10A H 0.2118 0.6240 0.5151 0.032 Uiso 1 1 calc R U . . .
C11 C 0.25190(9) 0.56307(15) 0.47530(5) 0.0209(4) Uani 1 1 d . . . . .
C12 C 0.18752(11) 0.61599(17) 0.37042(6) 0.0295(5) Uani 1 1 d . . . . .
H12A H 0.1515 0.6625 0.3580 0.044 Uiso 1 1 calc R U . . .
H12B H 0.1783 0.5439 0.3609 0.044 Uiso 1 1 calc R U . . .
H12C H 0.2279 0.6409 0.3652 0.044 Uiso 1 1 calc R U . . .
C13 C 0.30498(11) 0.50429(18) 0.50280(6) 0.0321(5) Uani 1 1 d . . . . .
H13A H 0.2872 0.4716 0.5221 0.048 Uiso 1 1 calc R U . . .
H13B H 0.3398 0.5535 0.5147 0.048 Uiso 1 1 calc R U . . .
H13C H 0.3226 0.4494 0.4895 0.048 Uiso 1 1 calc R U . . .
C14 C 0.43061(9) 0.44090(14) 0.39141(5) 0.0167(4) Uani 1 1 d . . . . .
C15 C 0.48891(9) 0.43531(15) 0.41997(5) 0.0203(4) Uani 1 1 d . . . . .
H15A H 0.4881 0.4468 0.4453 0.024 Uiso 1 1 calc R U . . .
C16 C 0.54742(9) 0.41341(15) 0.41189(6) 0.0220(4) Uani 1 1 d . . . . .
H16A H 0.5864 0.4111 0.4317 0.026 Uiso 1 1 calc R U . . .
C17 C 0.54980(9) 0.39472(16) 0.37515(6) 0.0233(4) Uani 1 1 d . . . . .
H17A H 0.5904 0.3830 0.3696 0.028 Uiso 1 1 calc R U . . .
C18 C 0.49309(9) 0.39326(16) 0.34685(6) 0.0217(4) Uani 1 1 d . . . . .
H18A H 0.4944 0.3772 0.3219 0.026 Uiso 1 1 calc R U . . .
C19 C 0.43315(9) 0.41534(14) 0.35461(5) 0.0173(4) Uani 1 1 d . . . . .
C20 C 0.34375(9) 0.55283(15) 0.30331(5) 0.0204(4) Uani 1 1 d . . . . .
C21 C 0.28117(10) 0.59300(16) 0.29636(6) 0.0255(4) Uani 1 1 d . . . . .
H21A H 0.2464 0.5483 0.2984 0.031 Uiso 1 1 calc R U . . .
C22 C 0.26914(10) 0.69767(17) 0.28655(6) 0.0299(5) Uani 1 1 d . . . . .
H22A H 0.2262 0.7249 0.2819 0.036 Uiso 1 1 calc R U . . .
C23 C 0.31937(11) 0.76256(17) 0.28353(6) 0.0293(5) Uani 1 1 d . . . . .
H23A H 0.3111 0.8348 0.2771 0.035 Uiso 1 1 calc R U . . .
C24 C 0.38212(11) 0.72282(18) 0.28980(6) 0.0333(5) Uani 1 1 d . . . . .
H24A H 0.4165 0.7675 0.2872 0.040 Uiso 1 1 calc R U . . .
C25 C 0.39459(10) 0.61822(18) 0.29985(6) 0.0302(5) Uani 1 1 d . . . . .
H25A H 0.4376 0.5911 0.3044 0.036 Uiso 1 1 calc R U . . .
C26 C 0.37759(9) 0.34516(17) 0.27971(5) 0.0240(4) Uani 1 1 d . . . . .
C27 C 0.37757(10) 0.3919(2) 0.24556(6) 0.0317(5) Uani 1 1 d . . . . .
H27A H 0.3657 0.4639 0.2409 0.038 Uiso 1 1 calc R U . . .
C28 C 0.39533(11) 0.3309(3) 0.21805(7) 0.0463(7) Uani 1 1 d . . . . .
H28A H 0.3953 0.3617 0.1945 0.056 Uiso 1 1 calc R U . . .
C29 C 0.41280(11) 0.2265(3) 0.22495(7) 0.0495(8) Uani 1 1 d . . . . .
H29A H 0.4254 0.1863 0.2063 0.059 Uiso 1 1 calc R U . . .
C30 C 0.41213(11) 0.1803(2) 0.25831(8) 0.0433(6) Uani 1 1 d . . . . .
H30A H 0.4237 0.1082 0.2626 0.052 Uiso 1 1 calc R U . . .
C31 C 0.39450(10) 0.23888(18) 0.28595(6) 0.0314(5) Uani 1 1 d . . . . .
H31A H 0.3939 0.2066 0.3091 0.038 Uiso 1 1 calc R U . . .
C32 C 0.47030(10) 0.15785(17) 0.42029(7) 0.0329(5) Uani 1 1 d . . . . .
H32A H 0.4734 0.0900 0.4081 0.049 Uiso 1 1 calc R U . . .
H32B H 0.5067 0.1648 0.4428 0.049 Uiso 1 1 calc R U . . .
H32C H 0.4720 0.2154 0.4028 0.049 Uiso 1 1 calc R U . . .
C33 C 0.39697(10) 0.27404(16) 0.46891(6) 0.0254(4) Uani 1 1 d . . . . .
H33A H 0.3915 0.3420 0.4558 0.038 Uiso 1 1 calc R U . . .
H33B H 0.4396 0.2721 0.4873 0.038 Uiso 1 1 calc R U . . .
H33C H 0.3626 0.2653 0.4819 0.038 Uiso 1 1 calc R U . . .
C34 C 0.38750(12) 0.04131(18) 0.46150(7) 0.0369(5) Uani 1 1 d . . . . .
H34A H 0.3850 -0.0205 0.4452 0.055 Uiso 1 1 calc R U . . .
H34B H 0.3488 0.0439 0.4712 0.055 Uiso 1 1 calc R U . . .
H34C H 0.4265 0.0363 0.4826 0.055 Uiso 1 1 calc R U . . .
C35 C 0.36279(12) -0.00938(19) 0.35724(7) 0.0392(6) Uani 1 1 d . . . . .
H35A H 0.3429 -0.0664 0.3401 0.059 Uiso 1 1 calc R U . . .
H35B H 0.3885 -0.0396 0.3810 0.059 Uiso 1 1 calc R U . . .
H35C H 0.3912 0.0325 0.3458 0.059 Uiso 1 1 calc R U . . .
C36 C 0.24188(12) -0.01166(18) 0.38487(8) 0.0404(6) Uani 1 1 d . . . . .
H36A H 0.2284 -0.0711 0.3676 0.061 Uiso 1 1 calc R U . . .
H36B H 0.2034 0.0279 0.3869 0.061 Uiso 1 1 calc R U . . .
H36C H 0.2651 -0.0383 0.4097 0.061 Uiso 1 1 calc R U . . .
C37 C 0.24863(11) 0.12459(19) 0.31932(6) 0.0368(5) Uani 1 1 d . . . . .
H37A H 0.2291 0.0639 0.3040 0.055 Uiso 1 1 calc R U . . .
H37B H 0.2773 0.1623 0.3068 0.055 Uiso 1 1 calc R U . . .
H37C H 0.2141 0.1722 0.3225 0.055 Uiso 1 1 calc R U . . .
C38 C 0.13763(10) 0.40924(17) 0.29001(6) 0.0271(4) Uani 1 1 d . . . . .
H38A H 0.1467 0.4832 0.2972 0.041 Uiso 1 1 calc R U . . .
H38B H 0.1050 0.4058 0.2657 0.041 Uiso 1 1 calc R U . . .
H38C H 0.1778 0.3748 0.2879 0.041 Uiso 1 1 calc R U . . .
C39 C 0.07232(11) 0.2104(2) 0.30543(7) 0.0374(6) Uani 1 1 d . . . . .
H39A H 0.1071 0.1690 0.2994 0.056 Uiso 1 1 calc R U . . .
H39B H 0.0377 0.2230 0.2825 0.056 Uiso 1 1 calc R U . . .
H39C H 0.0546 0.1713 0.3235 0.056 Uiso 1 1 calc R U . . .
C40 C 0.03273(10) 0.4199(2) 0.32966(7) 0.0382(6) Uani 1 1 d . . . . .
H40A H 0.0471 0.4868 0.3425 0.057 Uiso 1 1 calc R U . . .
H40B H 0.0076 0.3801 0.3439 0.057 Uiso 1 1 calc R U . . .
H40C H 0.0054 0.4340 0.3043 0.057 Uiso 1 1 calc R U . . .
C41 C 0.09373(11) 0.17149(17) 0.40430(7) 0.0330(5) Uani 1 1 d . . . . .
H41A H 0.0883 0.1523 0.4291 0.050 Uiso 1 1 calc R U . . .
H41B H 0.1167 0.1147 0.3950 0.050 Uiso 1 1 calc R U . . .
H41C H 0.0508 0.1821 0.3868 0.050 Uiso 1 1 calc R U . . .
C42 C 0.09381(10) 0.39692(17) 0.42673(6) 0.0286(5) Uani 1 1 d . . . . .
H42A H 0.0860 0.3714 0.4503 0.043 Uiso 1 1 calc R U . . .
H42B H 0.0520 0.4087 0.4082 0.043 Uiso 1 1 calc R U . . .
H42C H 0.1182 0.4634 0.4314 0.043 Uiso 1 1 calc R U . . .
C43 C 0.21818(10) 0.27247(17) 0.44690(5) 0.0256(4) Uani 1 1 d . . . . .
H43A H 0.2065 0.2578 0.4704 0.038 Uiso 1 1 calc R U . . .
H43B H 0.2460 0.3353 0.4500 0.038 Uiso 1 1 calc R U . . .
H43C H 0.2417 0.2120 0.4404 0.038 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
Y1 N3 2.2513(16) . ?
Y1 O1 2.2525(13) . ?
Y1 N4 2.3013(15) . ?
Y1 N2 2.4160(15) . ?
Y1 N1 2.4608(15) . ?
Y1 C1 2.9471(18) . ?
Y1 Si4 3.2834(5) . ?
Y1 Si2 3.4333(6) . ?
Si1 N3 1.7219(17) . ?
Si1 C32 1.870(2) . ?
Si1 C34 1.874(2) . ?
Si1 C33 1.881(2) . ?
Si2 N3 1.7204(17) . ?
Si2 C37 1.874(2) . ?
Si2 C36 1.878(2) . ?
Si2 C35 1.881(2) . ?
Si3 N4 1.7139(16) . ?
Si3 C38 1.872(2) . ?
Si3 C39 1.881(2) . ?
Si3 C40 1.885(2) . ?
Si4 N4 1.7213(16) . ?
Si4 C41 1.869(2) . ?
Si4 C42 1.874(2) . ?
Si4 C43 1.882(2) . ?
P1 O1 1.5166(13) . ?
P1 C19 1.7940(19) . ?
P1 C20 1.796(2) . ?
P1 C26 1.802(2) . ?
N1 C1 1.332(2) . ?
N1 C6 1.426(2) . ?
N2 C1 1.353(2) . ?
N2 C14 1.386(2) . ?
C1 C2 1.549(3) . ?
C2 C3 1.528(3) . ?
C2 C5 1.532(3) . ?
C2 C4 1.539(3) . ?
C6 C11 1.397(3) . ?
C6 C7 1.405(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.499(3) . ?
C8 C9 1.383(3) . ?
C9 C10 1.375(3) . ?
C10 C11 1.392(3) . ?
C11 C13 1.503(3) . ?
C14 C15 1.404(3) . ?
C14 C19 1.409(3) . ?
C15 C16 1.382(3) . ?
C16 C17 1.389(3) . ?
C17 C18 1.374(3) . ?
C18 C19 1.406(2) . ?
C20 C21 1.385(3) . ?
C20 C25 1.395(3) . ?
C21 C22 1.381(3) . ?
C22 C23 1.376(3) . ?
C23 C24 1.389(3) . ?
C24 C25 1.383(3) . ?
C26 C27 1.391(3) . ?
C26 C31 1.397(3) . ?
C27 C28 1.403(3) . ?
C28 C29 1.380(4) . ?
C29 C30 1.365(4) . ?
C30 C31 1.389(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
N3 Y1 O1 97.96(5) . . ?
N3 Y1 N4 112.89(6) . . ?
O1 Y1 N4 105.17(5) . . ?
N3 Y1 N2 100.90(5) . . ?
O1 Y1 N2 74.45(5) . . ?
N4 Y1 N2 145.73(5) . . ?
N3 Y1 N1 129.82(6) . . ?
O1 Y1 N1 111.40(5) . . ?
N4 Y1 N1 97.93(5) . . ?
N2 Y1 N1 53.43(5) . . ?
N3 Y1 C1 119.53(5) . . ?
O1 Y1 C1 91.71(5) . . ?
N4 Y1 C1 121.59(5) . . ?
N2 Y1 C1 26.98(5) . . ?
N1 Y1 C1 26.62(5) . . ?
N3 Y1 Si4 100.20(4) . . ?
O1 Y1 Si4 134.84(3) . . ?
N4 Y1 Si4 29.80(4) . . ?
N2 Y1 Si4 140.10(4) . . ?
N1 Y1 Si4 87.23(4) . . ?
C1 Y1 Si4 113.83(4) . . ?
N3 Y1 Si2 25.98(4) . . ?
O1 Y1 Si2 86.18(4) . . ?
N4 Y1 Si2 94.08(4) . . ?
N2 Y1 Si2 119.81(4) . . ?
N1 Y1 Si2 155.03(4) . . ?
C1 Y1 Si2 143.35(4) . . ?
Si4 Y1 Si2 92.549(14) . . ?
N3 Si1 C32 112.66(10) . . ?
N3 Si1 C34 114.14(10) . . ?
C32 Si1 C34 106.41(11) . . ?
N3 Si1 C33 110.41(8) . . ?
C32 Si1 C33 108.54(10) . . ?
C34 Si1 C33 104.20(10) . . ?
N3 Si2 C37 110.89(9) . . ?
N3 Si2 C36 112.91(10) . . ?
C37 Si2 C36 106.35(12) . . ?
N3 Si2 C35 114.25(10) . . ?
C37 Si2 C35 105.75(11) . . ?
C36 Si2 C35 106.11(11) . . ?
N3 Si2 Y1 34.98(5) . . ?
C37 Si2 Y1 77.87(7) . . ?
C36 Si2 Y1 113.62(8) . . ?
C35 Si2 Y1 137.33(8) . . ?
N4 Si3 C38 111.53(8) . . ?
N4 Si3 C39 114.22(10) . . ?
C38 Si3 C39 106.29(10) . . ?
N4 Si3 C40 114.19(9) . . ?
C38 Si3 C40 104.65(11) . . ?
C39 Si3 C40 105.16(11) . . ?
N4 Si4 C41 114.36(9) . . ?
N4 Si4 C42 116.63(9) . . ?
C41 Si4 C42 105.19(10) . . ?
N4 Si4 C43 107.99(8) . . ?
C41 Si4 C43 105.73(10) . . ?
C42 Si4 C43 106.15(10) . . ?
N4 Si4 Y1 41.64(5) . . ?
C41 Si4 Y1 128.66(7) . . ?
C42 Si4 Y1 126.00(7) . . ?
C43 Si4 Y1 66.45(6) . . ?
O1 P1 C19 115.03(8) . . ?
O1 P1 C20 110.79(8) . . ?
C19 P1 C20 107.20(9) . . ?
O1 P1 C26 110.27(8) . . ?
C19 P1 C26 104.70(9) . . ?
C20 P1 C26 108.51(9) . . ?
P1 O1 Y1 132.93(7) . . ?
C1 N1 C6 126.66(15) . . ?
C1 N1 Y1 97.51(11) . . ?
C6 N1 Y1 134.03(11) . . ?
C1 N2 C14 132.17(16) . . ?
C1 N2 Y1 98.94(11) . . ?
C14 N2 Y1 128.50(11) . . ?
Si2 N3 Si1 119.11(9) . . ?
Si2 N3 Y1 119.03(8) . . ?
Si1 N3 Y1 121.85(8) . . ?
Si3 N4 Si4 119.02(9) . . ?
Si3 N4 Y1 132.29(8) . . ?
Si4 N4 Y1 108.56(8) . . ?
N1 C1 N2 109.50(15) . . ?
N1 C1 C2 126.95(16) . . ?
N2 C1 C2 123.39(16) . . ?
N1 C1 Y1 55.88(9) . . ?
N2 C1 Y1 54.08(9) . . ?
C2 C1 Y1 170.04(13) . . ?
C3 C2 C5 105.42(18) . . ?
C3 C2 C4 107.4(2) . . ?
C5 C2 C4 109.2(2) . . ?
C3 C2 C1 114.67(16) . . ?
C5 C2 C1 109.68(17) . . ?
C4 C2 C1 110.32(18) . . ?
C11 C6 C7 120.32(17) . . ?
C11 C6 N1 120.86(17) . . ?
C7 C6 N1 118.64(17) . . ?
C8 C7 C6 118.97(18) . . ?
C8 C7 C12 120.10(18) . . ?
C6 C7 C12 120.92(17) . . ?
C9 C8 C7 120.92(19) . . ?
C10 C9 C8 119.43(19) . . ?
C9 C10 C11 121.64(19) . . ?
C10 C11 C6 118.65(18) . . ?
C10 C11 C13 118.92(18) . . ?
C6 C11 C13 122.41(17) . . ?
N2 C14 C15 124.74(17) . . ?
N2 C14 C19 117.27(16) . . ?
C15 C14 C19 117.49(16) . . ?
C16 C15 C14 121.21(18) . . ?
C15 C16 C17 120.58(18) . . ?
C18 C17 C16 119.62(17) . . ?
C17 C18 C19 120.43(18) . . ?
C18 C19 C14 120.42(17) . . ?
C18 C19 P1 120.84(14) . . ?
C14 C19 P1 118.67(13) . . ?
C21 C20 C25 119.72(19) . . ?
C21 C20 P1 119.76(15) . . ?
C25 C20 P1 120.51(15) . . ?
C22 C21 C20 120.31(19) . . ?
C23 C22 C21 120.0(2) . . ?
C22 C23 C24 120.2(2) . . ?
C25 C24 C23 120.1(2) . . ?
C24 C25 C20 119.7(2) . . ?
C27 C26 C31 119.9(2) . . ?
C27 C26 P1 122.46(17) . . ?
C31 C26 P1 117.60(16) . . ?
C26 C27 C28 118.9(2) . . ?
C29 C28 C27 120.4(2) . . ?
C30 C29 C28 120.7(2) . . ?
C29 C30 C31 120.0(3) . . ?
C30 C31 C26 120.1(2) . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_ndampo
_database_code_depnum_ccdc_archive 'CCDC 1439444'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2016-02-02 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 H68 N4 Nd O P Si4'
_chemical_formula_sum            'C43 H68 N4 Nd O P Si4'
_chemical_formula_weight         944.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   21.4494(2)
_cell_length_b                   12.75910(10)
_cell_length_c                   37.4670(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.1100(10)
_cell_angle_gamma                90
_cell_volume                     9745.82(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39093
_cell_measurement_theta_min      3.0057
_cell_measurement_theta_max      32.3473

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             3944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.231
_shelx_estimated_absorpt_T_min   0.607
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35.
Empirical absorption correction using spherical harmonics, implemented
in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93016
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         3.155
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12919
_reflns_number_gt                11782
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_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)+(0.0190P)²+17.4000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         12919
_refine_ls_number_parameters     504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0606
_refine_ls_wR_factor_gt          0.0592
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.003
_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
Nd1 Nd 0.64158(2) 0.58588(2) 0.61739(2) 0.01181(3) Uani 1 1 d . . . . .
P1 P 0.79332(2) 0.66526(4) 0.68390(2) 0.01424(9) Uani 1 1 d . . . . .
Si1 Si 0.70808(3) 0.40941(4) 0.56606(2) 0.01930(11) Uani 1 1 d . . . . .
Si2 Si 0.67846(3) 0.32049(4) 0.63303(2) 0.02150(12) Uani 1 1 d . . . . .
Si3 Si 0.47973(3) 0.54438(4) 0.59124(2) 0.01698(11) Uani 1 1 d . . . . .
Si4 Si 0.52491(3) 0.58916(5) 0.67355(2) 0.02100(11) Uani 1 1 d . . . . .
O1 O 0.72607(6) 0.61501(11) 0.67460(4) 0.0159(3) Uani 1 1 d . . . . .
N1 N 0.61877(7) 0.75283(12) 0.57727(4) 0.0139(3) Uani 1 1 d . . . . .
N2 N 0.72235(7) 0.71133(12) 0.60483(5) 0.0144(3) Uani 1 1 d . . . . .
N3 N 0.67858(8) 0.42341(13) 0.60357(5) 0.0170(3) Uani 1 1 d . . . . .
N4 N 0.54089(8) 0.57685(13) 0.63172(5) 0.0165(3) Uani 1 1 d . . . . .
C1 C 0.68058(9) 0.78466(14) 0.58460(5) 0.0138(3) Uani 1 1 d . . . . .
C2 C 0.70383(10) 0.89356(15) 0.57483(6) 0.0212(4) Uani 1 1 d . . . . .
C3 C 0.76467(12) 0.92913(18) 0.60648(9) 0.0443(8) Uani 1 1 d . . . . .
H3A H 0.7800 0.9964 0.5997 0.066 Uiso 1 1 calc R U . . .
H3B H 0.7994 0.8766 0.6102 0.066 Uiso 1 1 calc R U . . .
H3C H 0.7534 0.9372 0.6298 0.066 Uiso 1 1 calc R U . . .
C4 C 0.7211(2) 0.8874(2) 0.53807(10) 0.0671(11) Uani 1 1 d . . . . .
H4A H 0.7252 0.9584 0.5291 0.101 Uiso 1 1 calc R U . . .
H4B H 0.6864 0.8498 0.5191 0.101 Uiso 1 1 calc R U . . .
H4C H 0.7628 0.8501 0.5425 0.101 Uiso 1 1 calc R U . . .
C5 C 0.65353(12) 0.98114(18) 0.57036(9) 0.0403(7) Uani 1 1 d . . . . .
H5A H 0.6723 1.0474 0.5653 0.060 Uiso 1 1 calc R U . . .
H5B H 0.6417 0.9876 0.5935 0.060 Uiso 1 1 calc R U . . .
H5C H 0.6142 0.9646 0.5494 0.060 Uiso 1 1 calc R U . . .
C6 C 0.56063(9) 0.81324(14) 0.56215(5) 0.0144(4) Uani 1 1 d . . . . .
C7 C 0.52750(10) 0.81326(15) 0.52333(6) 0.0179(4) Uani 1 1 d . . . . .
C8 C 0.46963(10) 0.87100(17) 0.50981(6) 0.0238(4) Uani 1 1 d . . . . .
H8A H 0.4478 0.8736 0.4835 0.029 Uiso 1 1 calc R U . . .
C9 C 0.44341(11) 0.92451(17) 0.53394(7) 0.0281(5) Uani 1 1 d . . . . .
H9A H 0.4041 0.9636 0.5243 0.034 Uiso 1 1 calc R U . . .
C10 C 0.47488(11) 0.92060(17) 0.57220(7) 0.0254(4) Uani 1 1 d . . . . .
H10A H 0.4564 0.9563 0.5888 0.030 Uiso 1 1 calc R U . . .
C11 C 0.53342(10) 0.86504(15) 0.58696(6) 0.0184(4) Uani 1 1 d . . . . .
C12 C 0.55354(12) 0.75544(19) 0.49600(6) 0.0300(5) Uani 1 1 d . . . . .
H12A H 0.5753 0.6909 0.5077 0.045 Uiso 1 1 calc R U . . .
H12B H 0.5852 0.7998 0.4890 0.045 Uiso 1 1 calc R U . . .
H12C H 0.5172 0.7379 0.4735 0.045 Uiso 1 1 calc R U . . .
C13 C 0.56632(12) 0.86228(18) 0.62867(6) 0.0277(5) Uani 1 1 d . . . . .
H13A H 0.5435 0.9098 0.6410 0.042 Uiso 1 1 calc R U . . .
H13B H 0.6121 0.8845 0.6343 0.042 Uiso 1 1 calc R U . . .
H13C H 0.5648 0.7908 0.6379 0.042 Uiso 1 1 calc R U . . .
C14 C 0.78819(9) 0.69232(14) 0.60980(5) 0.0140(3) Uani 1 1 d . . . . .
C15 C 0.81629(10) 0.68611(15) 0.58045(6) 0.0177(4) Uani 1 1 d . . . . .
H15A H 0.7897 0.6988 0.5554 0.021 Uiso 1 1 calc R U . . .
C16 C 0.88173(10) 0.66194(16) 0.58751(6) 0.0206(4) Uani 1 1 d . . . . .
H16A H 0.8995 0.6596 0.5673 0.025 Uiso 1 1 calc R U . . .
C17 C 0.92205(10) 0.64098(16) 0.62374(6) 0.0214(4) Uani 1 1 d . . . . .
H17A H 0.9674 0.6272 0.6284 0.026 Uiso 1 1 calc R U . . .
C18 C 0.89519(9) 0.64052(16) 0.65292(6) 0.0192(4) Uani 1 1 d . . . . .
H18A H 0.9220 0.6239 0.6776 0.023 Uiso 1 1 calc R U . . .
C19 C 0.82855(9) 0.66442(15) 0.64624(5) 0.0148(4) Uani 1 1 d . . . . .
C20 C 0.85078(9) 0.59405(18) 0.72158(6) 0.0211(4) Uani 1 1 d . . . . .
C21 C 0.86079(11) 0.4880(2) 0.71529(7) 0.0298(5) Uani 1 1 d . . . . .
H21A H 0.8369 0.4561 0.6922 0.036 Uiso 1 1 calc R U . . .
C22 C 0.90572(13) 0.4295(2) 0.74288(8) 0.0422(7) Uani 1 1 d . . . . .
H22A H 0.9127 0.3577 0.7386 0.051 Uiso 1 1 calc R U . . .
C23 C 0.94012(13) 0.4757(3) 0.77648(8) 0.0497(9) Uani 1 1 d . . . . .
H23A H 0.9711 0.4356 0.7951 0.060 Uiso 1 1 calc R U . . .
C24 C 0.92997(12) 0.5789(3) 0.78327(7) 0.0455(8) Uani 1 1 d . . . . .
H24A H 0.9533 0.6096 0.8067 0.055 Uiso 1 1 calc R U . . .
C25 C 0.88529(11) 0.6394(2) 0.75571(6) 0.0306(5) Uani 1 1 d . . . . .
H25A H 0.8786 0.7110 0.7604 0.037 Uiso 1 1 calc R U . . .
C26 C 0.79112(10) 0.79899(16) 0.69840(5) 0.0176(4) Uani 1 1 d . . . . .
C27 C 0.73542(10) 0.83755(17) 0.70533(6) 0.0221(4) Uani 1 1 d . . . . .
H27A H 0.6994 0.7922 0.7034 0.027 Uiso 1 1 calc R U . . .
C28 C 0.73210(11) 0.94199(18) 0.71504(7) 0.0275(5) Uani 1 1 d . . . . .
H28A H 0.6937 0.9681 0.7194 0.033 Uiso 1 1 calc R U . . .
C29 C 0.78477(11) 1.00801(18) 0.71829(6) 0.0273(5) Uani 1 1 d . . . . .
H29A H 0.7824 1.0796 0.7248 0.033 Uiso 1 1 calc R U . . .
C30 C 0.84111(12) 0.96968(19) 0.71211(7) 0.0316(5) Uani 1 1 d . . . . .
H30A H 0.8775 1.0148 0.7148 0.038 Uiso 1 1 calc R U . . .
C31 C 0.84449(11) 0.86583(18) 0.70197(7) 0.0273(5) Uani 1 1 d . . . . .
H31A H 0.8829 0.8401 0.6975 0.033 Uiso 1 1 calc R U . . .
C32 C 0.67827(11) 0.52191(17) 0.53248(6) 0.0235(4) Uani 1 1 d . . . . .
H32A H 0.6853 0.5880 0.5465 0.035 Uiso 1 1 calc R U . . .
H32B H 0.6314 0.5131 0.5192 0.035 Uiso 1 1 calc R U . . .
H32C H 0.7026 0.5231 0.5143 0.035 Uiso 1 1 calc R U . . .
C33 C 0.80001(11) 0.40591(19) 0.58070(8) 0.0310(5) Uani 1 1 d . . . . .
H33A H 0.8157 0.3397 0.5936 0.046 Uiso 1 1 calc R U . . .
H33B H 0.8178 0.4646 0.5977 0.046 Uiso 1 1 calc R U . . .
H33C H 0.8146 0.4116 0.5584 0.046 Uiso 1 1 calc R U . . .
C34 C 0.67849(14) 0.28809(18) 0.53736(7) 0.0345(6) Uani 1 1 d . . . . .
H34A H 0.6939 0.2259 0.5530 0.052 Uiso 1 1 calc R U . . .
H34B H 0.6957 0.2870 0.5160 0.052 Uiso 1 1 calc R U . . .
H34C H 0.6304 0.2881 0.5281 0.052 Uiso 1 1 calc R U . . .
C35 C 0.75366(12) 0.2354(2) 0.64394(8) 0.0364(6) Uani 1 1 d . . . . .
H35A H 0.7927 0.2778 0.6559 0.055 Uiso 1 1 calc R U . . .
H35B H 0.7573 0.2052 0.6206 0.055 Uiso 1 1 calc R U . . .
H35C H 0.7502 0.1789 0.6610 0.055 Uiso 1 1 calc R U . . .
C36 C 0.67392(14) 0.3718(2) 0.67919(7) 0.0355(6) Uani 1 1 d . . . . .
H36A H 0.7137 0.4121 0.6916 0.053 Uiso 1 1 calc R U . . .
H36B H 0.6703 0.3129 0.6952 0.053 Uiso 1 1 calc R U . . .
H36C H 0.6354 0.4172 0.6748 0.053 Uiso 1 1 calc R U . . .
C37 C 0.60545(12) 0.23126(19) 0.61390(9) 0.0367(6) Uani 1 1 d . . . . .
H37A H 0.5650 0.2711 0.6105 0.055 Uiso 1 1 calc R U . . .
H37B H 0.6077 0.1738 0.6316 0.055 Uiso 1 1 calc R U . . .
H37C H 0.6058 0.2025 0.5897 0.055 Uiso 1 1 calc R U . . .
C38 C 0.51864(10) 0.52487(18) 0.55290(6) 0.0226(4) Uani 1 1 d . . . . .
H38A H 0.5505 0.4675 0.5599 0.034 Uiso 1 1 calc R U . . .
H38B H 0.5409 0.5895 0.5496 0.034 Uiso 1 1 calc R U . . .
H38C H 0.4846 0.5075 0.5293 0.034 Uiso 1 1 calc R U . . .
C39 C 0.41322(11) 0.64442(18) 0.57286(7) 0.0275(5) Uani 1 1 d . . . . .
H39A H 0.3893 0.6541 0.5910 0.041 Uiso 1 1 calc R U . . .
H39B H 0.3829 0.6202 0.5489 0.041 Uiso 1 1 calc R U . . .
H39C H 0.4328 0.7112 0.5690 0.041 Uiso 1 1 calc R U . . .
C40 C 0.43716(11) 0.41799(18) 0.59414(7) 0.0307(5) Uani 1 1 d . . . . .
H40A H 0.4120 0.4257 0.6118 0.046 Uiso 1 1 calc R U . . .
H40B H 0.4698 0.3623 0.6029 0.046 Uiso 1 1 calc R U . . .
H40C H 0.4074 0.3998 0.5693 0.046 Uiso 1 1 calc R U . . .
C41 C 0.45021(12) 0.6702(2) 0.67115(7) 0.0390(6) Uani 1 1 d . . . . .
H41A H 0.4524 0.7369 0.6586 0.059 Uiso 1 1 calc R U . . .
H41B H 0.4488 0.6838 0.6966 0.059 Uiso 1 1 calc R U . . .
H41C H 0.4106 0.6321 0.6569 0.059 Uiso 1 1 calc R U . . .
C42 C 0.51256(13) 0.4596(2) 0.69475(7) 0.0361(6) Uani 1 1 d . . . . .
H42A H 0.5535 0.4195 0.7015 0.054 Uiso 1 1 calc R U . . .
H42B H 0.4780 0.4199 0.6765 0.054 Uiso 1 1 calc R U . . .
H42C H 0.4998 0.4721 0.7173 0.054 Uiso 1 1 calc R U . . .
C43 C 0.59480(11) 0.65680(18) 0.70931(6) 0.0248(4) Uani 1 1 d . . . . .
H43A H 0.5968 0.7301 0.7020 0.037 Uiso 1 1 calc R U . . .
H43B H 0.6361 0.6216 0.7107 0.037 Uiso 1 1 calc R U . . .
H43C H 0.5879 0.6539 0.7340 0.037 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
Nd1 N3 2.3347(16) . ?
Nd1 O1 2.3666(13) . ?
Nd1 N4 2.3848(16) . ?
Nd1 N2 2.5082(15) . ?
Nd1 N1 2.5650(15) . ?
Nd1 C1 3.0465(18) . ?
Nd1 C38 3.072(2) . ?
Nd1 Si3 3.3434(5) . ?
P1 O1 1.5167(14) . ?
P1 C26 1.796(2) . ?
P1 C19 1.7958(19) . ?
P1 C20 1.804(2) . ?
Si1 N3 1.7207(18) . ?
Si1 C33 1.876(2) . ?
Si1 C34 1.879(2) . ?
Si1 C32 1.885(2) . ?
Si2 N3 1.7158(17) . ?
Si2 C36 1.880(3) . ?
Si2 C35 1.881(2) . ?
Si2 C37 1.888(2) . ?
Si3 N4 1.7195(17) . ?
Si3 C40 1.873(2) . ?
Si3 C39 1.878(2) . ?
Si3 C38 1.889(2) . ?
Si4 N4 1.7123(17) . ?
Si4 C43 1.881(2) . ?
Si4 C41 1.886(2) . ?
Si4 C42 1.888(3) . ?
N1 C1 1.331(2) . ?
N1 C6 1.425(2) . ?
N2 C1 1.353(2) . ?
N2 C14 1.387(2) . ?
C1 C2 1.558(3) . ?
C2 C5 1.526(3) . ?
C2 C3 1.534(3) . ?
C2 C4 1.535(4) . ?
C6 C7 1.406(3) . ?
C6 C11 1.407(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.503(3) . ?
C8 C9 1.384(3) . ?
C9 C10 1.383(3) . ?
C10 C11 1.397(3) . ?
C11 C13 1.502(3) . ?
C14 C15 1.411(3) . ?
C14 C19 1.416(3) . ?
C15 C16 1.380(3) . ?
C16 C17 1.390(3) . ?
C17 C18 1.385(3) . ?
C18 C19 1.406(3) . ?
C20 C25 1.389(3) . ?
C20 C21 1.401(3) . ?
C21 C22 1.391(3) . ?
C22 C23 1.378(5) . ?
C23 C24 1.372(5) . ?
C24 C25 1.401(3) . ?
C26 C27 1.389(3) . ?
C26 C31 1.400(3) . ?
C27 C28 1.389(3) . ?
C28 C29 1.384(3) . ?
C29 C30 1.388(3) . ?
C30 C31 1.386(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
N3 Nd1 O1 97.06(5) . . ?
N3 Nd1 N4 113.65(6) . . ?
O1 Nd1 N4 107.21(5) . . ?
N3 Nd1 N2 102.87(5) . . ?
O1 Nd1 N2 71.97(5) . . ?
N4 Nd1 N2 143.11(5) . . ?
N3 Nd1 N1 128.57(5) . . ?
O1 Nd1 N1 110.68(5) . . ?
N4 Nd1 N1 98.68(5) . . ?
N2 Nd1 N1 51.48(5) . . ?
N3 Nd1 C1 119.66(5) . . ?
O1 Nd1 C1 90.32(5) . . ?
N4 Nd1 C1 120.83(5) . . ?
N2 Nd1 C1 25.95(5) . . ?
N1 Nd1 C1 25.65(5) . . ?
N3 Nd1 C38 82.44(6) . . ?
O1 Nd1 C38 168.68(5) . . ?
N4 Nd1 C38 63.18(6) . . ?
N2 Nd1 C38 119.22(5) . . ?
N1 Nd1 C38 77.80(5) . . ?
C1 Nd1 C38 99.78(5) . . ?
N3 Nd1 Si3 100.83(4) . . ?
O1 Nd1 Si3 136.34(3) . . ?
N4 Nd1 Si3 29.28(4) . . ?
N2 Nd1 Si3 139.54(4) . . ?
N1 Nd1 Si3 88.17(4) . . ?
C1 Nd1 Si3 113.82(4) . . ?
C38 Nd1 Si3 33.90(4) . . ?
O1 P1 C26 111.02(9) . . ?
O1 P1 C19 114.79(8) . . ?
C26 P1 C19 107.48(9) . . ?
O1 P1 C20 109.66(9) . . ?
C26 P1 C20 108.51(10) . . ?
C19 P1 C20 105.06(9) . . ?
N3 Si1 C33 112.56(10) . . ?
N3 Si1 C34 114.10(10) . . ?
C33 Si1 C34 106.57(12) . . ?
N3 Si1 C32 109.37(9) . . ?
C33 Si1 C32 108.72(10) . . ?
C34 Si1 C32 105.14(11) . . ?
N3 Si2 C36 109.62(10) . . ?
N3 Si2 C35 114.14(10) . . ?
C36 Si2 C35 106.69(13) . . ?
N3 Si2 C37 112.60(11) . . ?
C36 Si2 C37 106.57(13) . . ?
C35 Si2 C37 106.78(12) . . ?
N4 Si3 C40 114.09(10) . . ?
N4 Si3 C39 116.36(10) . . ?
C40 Si3 C39 106.14(11) . . ?
N4 Si3 C38 107.84(9) . . ?
C40 Si3 C38 105.63(11) . . ?
C39 Si3 C38 106.00(11) . . ?
N4 Si3 Nd1 42.72(5) . . ?
C40 Si3 Nd1 126.86(8) . . ?
C39 Si3 Nd1 126.94(8) . . ?
C38 Si3 Nd1 65.15(6) . . ?
N4 Si4 C43 110.62(9) . . ?
N4 Si4 C41 114.55(10) . . ?
C43 Si4 C41 105.04(12) . . ?
N4 Si4 C42 113.50(11) . . ?
C43 Si4 C42 106.68(11) . . ?
C41 Si4 C42 105.79(13) . . ?
P1 O1 Nd1 132.87(8) . . ?
C1 N1 C6 127.54(16) . . ?
C1 N1 Nd1 97.83(11) . . ?
C6 N1 Nd1 131.77(12) . . ?
C1 N2 C14 131.70(16) . . ?
C1 N2 Nd1 99.84(11) . . ?
C14 N2 Nd1 126.65(12) . . ?
Si2 N3 Si1 121.36(10) . . ?
Si2 N3 Nd1 117.93(9) . . ?
Si1 N3 Nd1 120.66(8) . . ?
Si4 N4 Si3 120.98(9) . . ?
Si4 N4 Nd1 130.88(9) . . ?
Si3 N4 Nd1 108.00(8) . . ?
N1 C1 N2 110.37(16) . . ?
N1 C1 C2 126.50(17) . . ?
N2 C1 C2 122.95(16) . . ?
N1 C1 Nd1 56.52(9) . . ?
N2 C1 Nd1 54.21(9) . . ?
C2 C1 Nd1 170.19(13) . . ?
C5 C2 C3 105.7(2) . . ?
C5 C2 C4 107.4(2) . . ?
C3 C2 C4 108.9(2) . . ?
C5 C2 C1 114.32(17) . . ?
C3 C2 C1 109.87(17) . . ?
C4 C2 C1 110.45(19) . . ?
C7 C6 C11 120.22(17) . . ?
C7 C6 N1 120.65(17) . . ?
C11 C6 N1 118.87(17) . . ?
C8 C7 C6 118.80(19) . . ?
C8 C7 C12 119.23(19) . . ?
C6 C7 C12 121.94(18) . . ?
C9 C8 C7 121.3(2) . . ?
C10 C9 C8 119.53(19) . . ?
C9 C10 C11 121.2(2) . . ?
C10 C11 C6 118.90(19) . . ?
C10 C11 C13 119.82(19) . . ?
C6 C11 C13 121.29(18) . . ?
N2 C14 C15 124.67(17) . . ?
N2 C14 C19 117.72(17) . . ?
C15 C14 C19 117.13(17) . . ?
C16 C15 C14 121.25(19) . . ?
C15 C16 C17 121.14(19) . . ?
C18 C17 C16 119.11(18) . . ?
C17 C18 C19 120.52(19) . . ?
C18 C19 C14 120.61(18) . . ?
C18 C19 P1 120.95(15) . . ?
C14 C19 P1 118.39(14) . . ?
C25 C20 C21 119.4(2) . . ?
C25 C20 P1 123.34(19) . . ?
C21 C20 P1 117.23(17) . . ?
C22 C21 C20 120.0(3) . . ?
C23 C22 C21 120.0(3) . . ?
C24 C23 C22 120.6(2) . . ?
C23 C24 C25 120.2(3) . . ?
C20 C25 C24 119.7(3) . . ?
C27 C26 C31 119.4(2) . . ?
C27 C26 P1 119.87(15) . . ?
C31 C26 P1 120.67(16) . . ?
C28 C27 C26 120.4(2) . . ?
C29 C28 C27 120.0(2) . . ?
C28 C29 C30 120.0(2) . . ?
C31 C30 C29 120.3(2) . . ?
C30 C31 C26 119.8(2) . . ?
Si3 C38 Nd1 80.95(7) . . ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_laampo1
_database_code_depnum_ccdc_archive 'CCDC 1439445'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2016-02-02 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 H68 La N4 O P Si4'
_chemical_formula_sum            'C43 H68 La N4 O P Si4'
_chemical_formula_weight         939.25

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   21.5190(6)
_cell_length_b                   12.7854(3)
_cell_length_c                   36.8722(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.513(3)
_cell_angle_gamma                90
_cell_volume                     9775.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6549
_cell_measurement_theta_min      3.3960
_cell_measurement_theta_max      30.4800

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             3920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.039
_shelx_estimated_absorpt_T_min   0.669
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35.
Empirical absorption correction using spherical harmonics, implemented
in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28859
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         3.157
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12946
_reflns_number_gt                9488
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_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)+(0.0167P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         12946
_refine_ls_number_parameters     504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_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
La1 La 0.27297(2) 0.33378(2) 0.38216(2) 0.01296(5) Uani 1 1 d . . . . .
Si1 Si 0.39210(4) 0.15631(8) 0.43396(3) 0.0208(2) Uani 1 1 d . . . . .
Si2 Si 0.29387(5) 0.06681(8) 0.36729(3) 0.0231(2) Uani 1 1 d . . . . .
Si3 Si 0.09864(4) 0.33996(9) 0.32639(3) 0.0230(2) Uani 1 1 d . . . . .
Si4 Si 0.13601(4) 0.29420(7) 0.40901(3) 0.0182(2) Uani 1 1 d . . . . .
P1 P 0.36004(4) 0.41525(7) 0.31531(2) 0.01562(18) Uani 1 1 d . . . . .
O1 O 0.30232(9) 0.36298(16) 0.32410(6) 0.0155(5) Uani 1 1 d . . . . .
N1 N 0.29239(12) 0.5037(2) 0.42309(7) 0.0147(6) Uani 1 1 d . . . . .
N2 N 0.36674(12) 0.4641(2) 0.39414(7) 0.0141(6) Uani 1 1 d . . . . .
N3 N 0.32452(12) 0.1679(2) 0.39713(7) 0.0187(6) Uani 1 1 d . . . . .
N4 N 0.15532(11) 0.3263(2) 0.36816(7) 0.0167(6) Uani 1 1 d . . . . .
C1 C 0.34579(14) 0.5364(2) 0.41498(9) 0.0139(7) Uani 1 1 d . . . . .
C2 C 0.37891(16) 0.6448(3) 0.42500(10) 0.0224(8) Uani 1 1 d . . . . .
C3 C 0.33264(19) 0.7323(3) 0.42830(14) 0.0499(14) Uani 1 1 d . . . . .
H3A H 0.3557 0.7992 0.4320 0.075 Uiso 1 1 calc R U . . .
H3B H 0.3152 0.7186 0.4498 0.075 Uiso 1 1 calc R U . . .
H3C H 0.2972 0.7354 0.4052 0.075 Uiso 1 1 calc R U . . .
C4 C 0.4309(2) 0.6403(4) 0.46206(15) 0.0795(18) Uani 1 1 d . . . . .
H4A H 0.4438 0.7115 0.4707 0.119 Uiso 1 1 calc R U . . .
H4B H 0.4684 0.6022 0.4585 0.119 Uiso 1 1 calc R U . . .
H4C H 0.4141 0.6042 0.4809 0.119 Uiso 1 1 calc R U . . .
C5 C 0.4091(2) 0.6795(3) 0.39389(14) 0.0535(15) Uani 1 1 d . . . . .
H5A H 0.4308 0.7469 0.4006 0.080 Uiso 1 1 calc R U . . .
H5B H 0.3753 0.6867 0.3702 0.080 Uiso 1 1 calc R U . . .
H5C H 0.4406 0.6271 0.3909 0.080 Uiso 1 1 calc R U . . .
C6 C 0.24983(14) 0.5642(2) 0.43865(9) 0.0148(7) Uani 1 1 d . . . . .
C7 C 0.19752(15) 0.6147(2) 0.41381(10) 0.0191(7) Uani 1 1 d . . . . .
C8 C 0.15337(16) 0.6686(3) 0.42834(11) 0.0278(8) Uani 1 1 d . . . . .
H8A H 0.1179 0.7030 0.4117 0.033 Uiso 1 1 calc R U . . .
C9 C 0.16071(17) 0.6724(3) 0.46661(11) 0.0297(9) Uani 1 1 d . . . . .
H9A H 0.1310 0.7110 0.4763 0.036 Uiso 1 1 calc R U . . .
C10 C 0.21102(17) 0.6204(3) 0.49074(10) 0.0256(9) Uani 1 1 d . . . . .
H10A H 0.2154 0.6232 0.5171 0.031 Uiso 1 1 calc R U . . .
C11 C 0.25598(16) 0.5633(3) 0.47738(10) 0.0201(8) Uani 1 1 d . . . . .
C12 C 0.18861(18) 0.6116(3) 0.37193(10) 0.0291(9) Uani 1 1 d . . . . .
H12A H 0.1564 0.6638 0.3597 0.044 Uiso 1 1 calc R U . . .
H12B H 0.1739 0.5419 0.3624 0.044 Uiso 1 1 calc R U . . .
H12C H 0.2297 0.6272 0.3664 0.044 Uiso 1 1 calc R U . . .
C13 C 0.30906(17) 0.5061(3) 0.50468(10) 0.0322(9) Uani 1 1 d . . . . .
H13A H 0.2991 0.5014 0.5291 0.048 Uiso 1 1 calc R U . . .
H13B H 0.3497 0.5440 0.5077 0.048 Uiso 1 1 calc R U . . .
H13C H 0.3131 0.4356 0.4952 0.048 Uiso 1 1 calc R U . . .
C14 C 0.42758(14) 0.4443(2) 0.38975(9) 0.0145(7) Uani 1 1 d . . . . .
C15 C 0.48416(14) 0.4376(2) 0.41940(9) 0.0174(7) Uani 1 1 d . . . . .
H15A H 0.4822 0.4515 0.4444 0.021 Uiso 1 1 calc R U . . .
C16 C 0.54269(15) 0.4113(3) 0.41309(10) 0.0224(8) Uani 1 1 d . . . . .
H16A H 0.5802 0.4078 0.4337 0.027 Uiso 1 1 calc R U . . .
C17 C 0.54715(15) 0.3899(3) 0.37675(10) 0.0204(8) Uani 1 1 d . . . . .
H17A H 0.5878 0.3753 0.3723 0.024 Uiso 1 1 calc R U . . .
C18 C 0.49200(14) 0.3901(2) 0.34755(10) 0.0199(7) Uani 1 1 d . . . . .
H18A H 0.4945 0.3727 0.3229 0.024 Uiso 1 1 calc R U . . .
C19 C 0.43189(14) 0.4154(2) 0.35340(9) 0.0142(7) Uani 1 1 d . . . . .
C20 C 0.34253(15) 0.5484(3) 0.30088(9) 0.0174(7) Uani 1 1 d . . . . .
C21 C 0.28008(16) 0.5858(3) 0.29363(10) 0.0235(8) Uani 1 1 d . . . . .
H21A H 0.2464 0.5399 0.2956 0.028 Uiso 1 1 calc R U . . .
C22 C 0.26603(17) 0.6894(3) 0.28348(11) 0.0290(9) Uani 1 1 d . . . . .
H22A H 0.2230 0.7143 0.2785 0.035 Uiso 1 1 calc R U . . .
C23 C 0.31474(17) 0.7557(3) 0.28064(10) 0.0280(9) Uani 1 1 d . . . . .
H23A H 0.3054 0.8271 0.2743 0.034 Uiso 1 1 calc R U . . .
C24 C 0.37700(18) 0.7194(3) 0.28696(12) 0.0361(10) Uani 1 1 d . . . . .
H24A H 0.4102 0.7650 0.2840 0.043 Uiso 1 1 calc R U . . .
C25 C 0.39116(16) 0.6166(3) 0.29759(11) 0.0287(9) Uani 1 1 d . . . . .
H25A H 0.4344 0.5923 0.3027 0.034 Uiso 1 1 calc R U . . .
C26 C 0.38062(15) 0.3441(3) 0.27774(9) 0.0222(8) Uani 1 1 d . . . . .
C27 C 0.38108(17) 0.3903(3) 0.24384(10) 0.0345(10) Uani 1 1 d . . . . .
H27A H 0.3703 0.4621 0.2394 0.041 Uiso 1 1 calc R U . . .
C28 C 0.39764(18) 0.3297(4) 0.21600(11) 0.0486(13) Uani 1 1 d . . . . .
H28A H 0.3973 0.3602 0.1925 0.058 Uiso 1 1 calc R U . . .
C29 C 0.41421(18) 0.2268(4) 0.22271(13) 0.0531(15) Uani 1 1 d . . . . .
H29A H 0.4261 0.1867 0.2039 0.064 Uiso 1 1 calc R U . . .
C30 C 0.41383(18) 0.1806(3) 0.25657(12) 0.0441(12) Uani 1 1 d . . . . .
H30A H 0.4254 0.1091 0.2610 0.053 Uiso 1 1 calc R U . . .
C31 C 0.39659(16) 0.2388(3) 0.28387(11) 0.0308(9) Uani 1 1 d . . . . .
H31A H 0.3956 0.2069 0.3070 0.037 Uiso 1 1 calc R U . . .
C32 C 0.46832(15) 0.1551(3) 0.41879(11) 0.0331(9) Uani 1 1 d . . . . .
H32A H 0.4703 0.0909 0.4046 0.050 Uiso 1 1 calc R U . . .
H32B H 0.5054 0.1577 0.4410 0.050 Uiso 1 1 calc R U . . .
H32C H 0.4692 0.2159 0.4028 0.050 Uiso 1 1 calc R U . . .
C33 C 0.39540(16) 0.2707(3) 0.46678(10) 0.0244(8) Uani 1 1 d . . . . .
H33A H 0.3870 0.3356 0.4521 0.037 Uiso 1 1 calc R U . . .
H33B H 0.4382 0.2742 0.4846 0.037 Uiso 1 1 calc R U . . .
H33C H 0.3627 0.2616 0.4806 0.037 Uiso 1 1 calc R U . . .
C34 C 0.39394(18) 0.0360(3) 0.46311(11) 0.0350(10) Uani 1 1 d . . . . .
H34A H 0.3950 -0.0261 0.4477 0.052 Uiso 1 1 calc R U . . .
H34B H 0.3553 0.0339 0.4724 0.052 Uiso 1 1 calc R U . . .
H34C H 0.4325 0.0371 0.4845 0.052 Uiso 1 1 calc R U . . .
C35 C 0.35716(18) -0.0168(3) 0.35479(12) 0.0383(11) Uani 1 1 d . . . . .
H35A H 0.3362 -0.0719 0.3373 0.057 Uiso 1 1 calc R U . . .
H35B H 0.3845 -0.0488 0.3777 0.057 Uiso 1 1 calc R U . . .
H35C H 0.3837 0.0266 0.3429 0.057 Uiso 1 1 calc R U . . .
C36 C 0.24108(17) -0.0234(3) 0.38653(12) 0.0379(11) Uani 1 1 d . . . . .
H36A H 0.2268 -0.0818 0.3691 0.057 Uiso 1 1 calc R U . . .
H36B H 0.2034 0.0153 0.3895 0.057 Uiso 1 1 calc R U . . .
H36C H 0.2656 -0.0504 0.4111 0.057 Uiso 1 1 calc R U . . .
C37 C 0.24147(18) 0.1199(3) 0.32194(11) 0.0381(10) Uani 1 1 d . . . . .
H37A H 0.2214 0.0618 0.3056 0.057 Uiso 1 1 calc R U . . .
H37B H 0.2678 0.1613 0.3093 0.057 Uiso 1 1 calc R U . . .
H37C H 0.2078 0.1643 0.3272 0.057 Uiso 1 1 calc R U . . .
C38 C 0.13407(16) 0.4064(3) 0.29100(10) 0.0282(9) Uani 1 1 d . . . . .
H38A H 0.1439 0.4793 0.2984 0.042 Uiso 1 1 calc R U . . .
H38B H 0.1030 0.4040 0.2661 0.042 Uiso 1 1 calc R U . . .
H38C H 0.1737 0.3703 0.2900 0.042 Uiso 1 1 calc R U . . .
C39 C 0.06472(17) 0.2114(3) 0.30498(11) 0.0374(10) Uani 1 1 d . . . . .
H39A H 0.0988 0.1709 0.2984 0.056 Uiso 1 1 calc R U . . .
H39B H 0.0296 0.2245 0.2823 0.056 Uiso 1 1 calc R U . . .
H39C H 0.0481 0.1720 0.3232 0.056 Uiso 1 1 calc R U . . .
C40 C 0.02730(17) 0.4234(3) 0.32809(12) 0.0429(11) Uani 1 1 d . . . . .
H40A H 0.0425 0.4899 0.3406 0.064 Uiso 1 1 calc R U . . .
H40B H 0.0013 0.3867 0.3422 0.064 Uiso 1 1 calc R U . . .
H40C H 0.0010 0.4370 0.3024 0.064 Uiso 1 1 calc R U . . .
C41 C 0.09223(16) 0.1673(3) 0.40661(11) 0.0321(9) Uani 1 1 d . . . . .
H41A H 0.0890 0.1483 0.4318 0.048 Uiso 1 1 calc R U . . .
H41B H 0.1158 0.1127 0.3972 0.048 Uiso 1 1 calc R U . . .
H41C H 0.0489 0.1743 0.3896 0.048 Uiso 1 1 calc R U . . .
C42 C 0.08772(17) 0.3936(3) 0.42719(10) 0.0287(9) Uani 1 1 d . . . . .
H42A H 0.0806 0.3689 0.4509 0.043 Uiso 1 1 calc R U . . .
H42B H 0.0460 0.4039 0.4087 0.043 Uiso 1 1 calc R U . . .
H42C H 0.1112 0.4601 0.4315 0.043 Uiso 1 1 calc R U . . .
C43 C 0.21314(15) 0.2769(3) 0.44720(9) 0.0227(8) Uani 1 1 d . . . . .
H43A H 0.2031 0.2578 0.4707 0.034 Uiso 1 1 calc R U . . .
H43B H 0.2376 0.3425 0.4507 0.034 Uiso 1 1 calc R U . . .
H43C H 0.2389 0.2213 0.4400 0.034 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
La1 N3 2.389(3) . ?
La1 O1 2.4177(19) . ?
La1 N4 2.447(2) . ?
La1 N2 2.563(2) . ?
La1 N1 2.614(3) . ?
La1 C43 3.097(3) . ?
La1 C1 3.101(3) . ?
La1 Si4 3.3888(8) . ?
La1 Si2 3.5049(10) . ?
Si1 N3 1.710(3) . ?
Si1 C32 1.869(3) . ?
Si1 C34 1.871(4) . ?
Si1 C33 1.887(3) . ?
Si2 N3 1.711(3) . ?
Si2 C37 1.876(4) . ?
Si2 C35 1.883(3) . ?
Si2 C36 1.885(3) . ?
Si3 N4 1.699(3) . ?
Si3 C38 1.881(3) . ?
Si3 C39 1.884(4) . ?
Si3 C40 1.884(3) . ?
Si4 N4 1.716(3) . ?
Si4 C41 1.866(4) . ?
Si4 C42 1.876(3) . ?
Si4 C43 1.880(3) . ?
P1 O1 1.520(2) . ?
P1 C19 1.789(3) . ?
P1 C20 1.794(3) . ?
P1 C26 1.809(3) . ?
N1 C1 1.330(3) . ?
N1 C6 1.431(3) . ?
N2 C1 1.354(4) . ?
N2 C14 1.385(3) . ?
C1 C2 1.558(4) . ?
C2 C4 1.518(6) . ?
C2 C3 1.524(5) . ?
C2 C5 1.527(5) . ?
C6 C11 1.398(4) . ?
C6 C7 1.404(5) . ?
C7 C8 1.392(4) . ?
C7 C12 1.505(4) . ?
C8 C9 1.378(5) . ?
C9 C10 1.375(5) . ?
C10 C11 1.402(4) . ?
C11 C13 1.496(5) . ?
C14 C15 1.405(4) . ?
C14 C19 1.417(4) . ?
C15 C16 1.382(4) . ?
C16 C17 1.396(4) . ?
C17 C18 1.373(5) . ?
C18 C19 1.405(4) . ?
C20 C21 1.383(4) . ?
C20 C25 1.392(4) . ?
C21 C22 1.388(5) . ?
C22 C23 1.374(5) . ?
C23 C24 1.378(5) . ?
C24 C25 1.382(5) . ?
C26 C27 1.385(5) . ?
C26 C31 1.392(5) . ?
C27 C28 1.406(5) . ?
C28 C29 1.368(6) . ?
C29 C30 1.383(6) . ?
C30 C31 1.380(5) . ?

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
N3 La1 O1 97.27(8) . . ?
N3 La1 N4 113.86(9) . . ?
O1 La1 N4 108.65(8) . . ?
N3 La1 N2 104.01(8) . . ?
O1 La1 N2 70.86(7) . . ?
N4 La1 N2 141.66(9) . . ?
N3 La1 N1 127.72(9) . . ?
O1 La1 N1 110.10(7) . . ?
N4 La1 N1 98.67(8) . . ?
N2 La1 N1 50.45(7) . . ?
N3 La1 C43 82.88(8) . . ?
O1 La1 C43 169.50(8) . . ?
N4 La1 C43 62.17(8) . . ?
N2 La1 C43 119.38(8) . . ?
N1 La1 C43 77.49(8) . . ?
N3 La1 C1 119.77(9) . . ?
O1 La1 C1 89.55(7) . . ?
N4 La1 C1 120.08(8) . . ?
N2 La1 C1 25.45(7) . . ?
N1 La1 C1 25.11(7) . . ?
C43 La1 C1 99.52(8) . . ?
N3 La1 Si4 100.74(6) . . ?
O1 La1 Si4 137.34(5) . . ?
N4 La1 Si4 28.85(6) . . ?
N2 La1 Si4 138.85(6) . . ?
N1 La1 Si4 88.43(5) . . ?
C43 La1 Si4 33.32(6) . . ?
C1 La1 Si4 113.51(5) . . ?
N3 La1 Si2 25.89(7) . . ?
O1 La1 Si2 86.40(5) . . ?
N4 La1 Si2 95.62(7) . . ?
N2 La1 Si2 122.15(6) . . ?
N1 La1 Si2 153.14(6) . . ?
C43 La1 Si2 89.41(7) . . ?
C1 La1 Si2 143.32(6) . . ?
Si4 La1 Si2 93.34(2) . . ?
N3 Si1 C32 113.00(15) . . ?
N3 Si1 C34 114.20(15) . . ?
C32 Si1 C34 106.22(16) . . ?
N3 Si1 C33 108.70(15) . . ?
C32 Si1 C33 108.24(16) . . ?
C34 Si1 C33 106.11(16) . . ?
N3 Si2 C37 109.67(16) . . ?
N3 Si2 C35 113.98(16) . . ?
C37 Si2 C35 106.78(18) . . ?
N3 Si2 C36 112.79(15) . . ?
C37 Si2 C36 106.12(19) . . ?
C35 Si2 C36 107.03(17) . . ?
N3 Si2 La1 37.58(9) . . ?
C37 Si2 La1 73.48(12) . . ?
C35 Si2 La1 136.28(12) . . ?
C36 Si2 La1 114.91(11) . . ?
N4 Si3 C38 110.45(14) . . ?
N4 Si3 C39 113.22(17) . . ?
C38 Si3 C39 106.65(17) . . ?
N4 Si3 C40 114.94(16) . . ?
C38 Si3 C40 104.64(17) . . ?
C39 Si3 C40 106.27(18) . . ?
N4 Si4 C41 113.83(16) . . ?
N4 Si4 C42 116.02(15) . . ?
C41 Si4 C42 106.57(15) . . ?
N4 Si4 C43 108.24(13) . . ?
C41 Si4 C43 105.45(16) . . ?
C42 Si4 C43 105.95(16) . . ?
N4 Si4 La1 43.46(8) . . ?
C41 Si4 La1 125.69(11) . . ?
C42 Si4 La1 127.70(11) . . ?
C43 Si4 La1 64.78(9) . . ?
O1 P1 C19 114.67(13) . . ?
O1 P1 C20 111.21(13) . . ?
C19 P1 C20 107.49(15) . . ?
O1 P1 C26 108.88(14) . . ?
C19 P1 C26 105.35(14) . . ?
C20 P1 C26 108.98(16) . . ?
P1 O1 La1 132.74(12) . . ?
C1 N1 C6 127.2(3) . . ?
C1 N1 La1 98.38(18) . . ?
C6 N1 La1 131.33(19) . . ?
C1 N2 C14 131.3(3) . . ?
C1 N2 La1 100.10(17) . . ?
C14 N2 La1 125.89(19) . . ?
Si1 N3 Si2 123.05(17) . . ?
Si1 N3 La1 120.25(14) . . ?
Si2 N3 La1 116.53(14) . . ?
Si3 N4 Si4 122.46(14) . . ?
Si3 N4 La1 129.71(12) . . ?
Si4 N4 La1 107.69(12) . . ?
N1 C1 N2 110.6(3) . . ?
N1 C1 C2 126.5(3) . . ?
N2 C1 C2 122.8(2) . . ?
N1 C1 La1 56.51(16) . . ?
N2 C1 La1 54.45(15) . . ?
C2 C1 La1 171.0(2) . . ?
C4 C2 C3 107.2(3) . . ?
C4 C2 C5 109.2(3) . . ?
C3 C2 C5 105.4(3) . . ?
C4 C2 C1 111.1(3) . . ?
C3 C2 C1 113.9(3) . . ?
C5 C2 C1 109.9(3) . . ?
C11 C6 C7 120.7(3) . . ?
C11 C6 N1 120.6(3) . . ?
C7 C6 N1 118.3(3) . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 C12 119.7(3) . . ?
C6 C7 C12 121.2(3) . . ?
C9 C8 C7 120.6(3) . . ?
C10 C9 C8 120.0(3) . . ?
C9 C10 C11 121.5(3) . . ?
C6 C11 C10 118.0(3) . . ?
C6 C11 C13 122.5(3) . . ?
C10 C11 C13 119.5(3) . . ?
N2 C14 C15 124.7(3) . . ?
N2 C14 C19 117.5(3) . . ?
C15 C14 C19 117.3(3) . . ?
C16 C15 C14 121.5(3) . . ?
C15 C16 C17 120.6(3) . . ?
C18 C17 C16 119.1(3) . . ?
C17 C18 C19 121.2(3) . . ?
C18 C19 C14 120.1(3) . . ?
C18 C19 P1 121.1(2) . . ?
C14 C19 P1 118.8(2) . . ?
C21 C20 C25 118.8(3) . . ?
C21 C20 P1 120.1(2) . . ?
C25 C20 P1 121.1(3) . . ?
C20 C21 C22 120.8(3) . . ?
C23 C22 C21 119.6(3) . . ?
C22 C23 C24 120.4(4) . . ?
C23 C24 C25 120.0(3) . . ?
C24 C25 C20 120.4(3) . . ?
C27 C26 C31 119.9(3) . . ?
C27 C26 P1 122.6(3) . . ?
C31 C26 P1 117.5(3) . . ?
C26 C27 C28 119.2(4) . . ?
C29 C28 C27 120.2(4) . . ?
C28 C29 C30 120.7(4) . . ?
C31 C30 C29 119.7(4) . . ?
C30 C31 C26 120.4(4) . . ?
Si4 C43 La1 81.90(11) . . ?

_refine_diff_density_max         0.780
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.113

