# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_ampo
_database_code_depnum_ccdc_archive 'CCDC 1471993'
_audit_update_record             
;
2016-07-12 deposited with the CCDC.
2016-10-13 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         'C35 H41 N2 O P'
_chemical_formula_sum            'C35 H41 N2 O P'
_chemical_formula_weight         536.67

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'

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

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

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

_cell_length_a                   9.4677(12)
_cell_length_b                   12.1398(15)
_cell_length_c                   14.1647(18)
_cell_angle_alpha                68.662(2)
_cell_angle_beta                 88.554(2)
_cell_angle_gamma                82.884(2)
_cell_volume                     1504.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8228
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      30.46

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.121
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   'SADABS 2014/5'
_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 (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18799
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.651
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8755
_reflns_number_gt                6926
_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       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT-2014/4
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0616P)²+0.4671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8755
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1237
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
P1 P 0.67488(3) 0.07422(3) 0.35409(2) 0.01464(8) Uani 1 1 d . . . . .
O1 O 0.62931(10) 0.14787(8) 0.41688(7) 0.01898(19) Uani 1 1 d . . . . .
N1 N 0.74560(12) 0.33576(9) 0.27901(8) 0.0154(2) Uani 1 1 d . . . . .
H1 H 0.7014(17) 0.2928(15) 0.3286(12) 0.019 Uiso 1 1 d . U . . .
N2 N 0.78981(11) 0.52443(9) 0.18048(8) 0.0160(2) Uani 1 1 d . . . . .
C1 C 0.78437(13) 0.14986(10) 0.25036(9) 0.0144(2) Uani 1 1 d . . . . .
C2 C 0.81034(13) 0.26991(10) 0.22310(9) 0.0139(2) Uani 1 1 d . . . . .
C3 C 0.90230(14) 0.31612(11) 0.14286(10) 0.0173(2) Uani 1 1 d . . . . .
H3A H 0.9231 0.3957 0.1249 0.021 Uiso 1 1 calc R U . . .
C4 C 0.96294(14) 0.24742(11) 0.08962(10) 0.0182(2) Uani 1 1 d . . . . .
H4A H 1.0251 0.2803 0.0357 0.022 Uiso 1 1 calc R U . . .
C5 C 0.93427(14) 0.13127(11) 0.11387(10) 0.0188(2) Uani 1 1 d . . . . .
H5A H 0.9742 0.0851 0.0759 0.023 Uiso 1 1 calc R U . . .
C6 C 0.84666(14) 0.08362(11) 0.19415(10) 0.0178(2) Uani 1 1 d . . . . .
H6A H 0.8282 0.0035 0.2117 0.021 Uiso 1 1 calc R U . . .
C7 C 0.72967(13) 0.45739(10) 0.25775(9) 0.0144(2) Uani 1 1 d . . . . .
C8 C 0.63270(13) 0.48993(11) 0.33589(9) 0.0162(2) Uani 1 1 d . . . . .
C9 C 0.6233(2) 0.62073(13) 0.32356(13) 0.0338(4) Uani 1 1 d . . . . .
H9A H 0.7185 0.6403 0.3314 0.051 Uiso 1 1 calc R U . . .
H9B H 0.5610 0.6352 0.3753 0.051 Uiso 1 1 calc R U . . .
H9C H 0.5841 0.6708 0.2560 0.051 Uiso 1 1 calc R U . . .
C10 C 0.68729(18) 0.41565(14) 0.44390(11) 0.0303(3) Uani 1 1 d . . . . .
H10A H 0.7863 0.4277 0.4511 0.045 Uiso 1 1 calc R U . . .
H10B H 0.6821 0.3311 0.4575 0.045 Uiso 1 1 calc R U . . .
H10C H 0.6285 0.4406 0.4922 0.045 Uiso 1 1 calc R U . . .
C11 C 0.48321(16) 0.46211(17) 0.32208(14) 0.0341(4) Uani 1 1 d . . . . .
H11A H 0.4186 0.4847 0.3689 0.051 Uiso 1 1 calc R U . . .
H11B H 0.4858 0.3766 0.3363 0.051 Uiso 1 1 calc R U . . .
H11C H 0.4494 0.5072 0.2522 0.051 Uiso 1 1 calc R U . . .
C12 C 0.78403(13) 0.64917(10) 0.14280(9) 0.0147(2) Uani 1 1 d . . . . .
C13 C 0.68012(14) 0.71854(11) 0.06877(9) 0.0175(2) Uani 1 1 d . . . . .
C14 C 0.68150(15) 0.84146(11) 0.02818(10) 0.0209(3) Uani 1 1 d . . . . .
H14A H 0.6105 0.8895 -0.0206 0.025 Uiso 1 1 calc R U . . .
C15 C 0.78411(15) 0.89491(11) 0.05749(10) 0.0215(3) Uani 1 1 d . . . . .
H15A H 0.7824 0.9791 0.0300 0.026 Uiso 1 1 calc R U . . .
C16 C 0.88948(14) 0.82511(11) 0.12717(10) 0.0191(3) Uani 1 1 d . . . . .
H16A H 0.9612 0.8621 0.1458 0.023 Uiso 1 1 calc R U . . .
C17 C 0.89234(14) 0.70188(11) 0.17050(9) 0.0163(2) Uani 1 1 d . . . . .
C18 C 0.57332(15) 0.65919(13) 0.03168(10) 0.0240(3) Uani 1 1 d . . . . .
H18A H 0.5517 0.5874 0.0903 0.029 Uiso 1 1 calc R U . . .
C19 C 0.6410(2) 0.61577(16) -0.05029(13) 0.0366(4) Uani 1 1 d . . . . .
H19A H 0.7258 0.5589 -0.0219 0.055 Uiso 1 1 calc R U . . .
H19B H 0.6681 0.6839 -0.1074 0.055 Uiso 1 1 calc R U . . .
H19C H 0.5722 0.5768 -0.0738 0.055 Uiso 1 1 calc R U . . .
C20 C 0.43322(18) 0.73798(16) -0.00678(14) 0.0393(4) Uani 1 1 d . . . . .
H20A H 0.3942 0.7678 0.0453 0.059 Uiso 1 1 calc R U . . .
H20B H 0.3656 0.6915 -0.0221 0.059 Uiso 1 1 calc R U . . .
H20C H 0.4496 0.8054 -0.0684 0.059 Uiso 1 1 calc R U . . .
C21 C 1.00918(15) 0.62370(12) 0.24422(10) 0.0224(3) Uani 1 1 d . . . . .
H21A H 0.9642 0.5585 0.2967 0.027 Uiso 1 1 calc R U . . .
C22 C 1.11887(16) 0.56471(15) 0.18979(13) 0.0313(3) Uani 1 1 d . . . . .
H22A H 1.0698 0.5244 0.1540 0.047 Uiso 1 1 calc R U . . .
H22B H 1.1868 0.5064 0.2397 0.047 Uiso 1 1 calc R U . . .
H22C H 1.1699 0.6258 0.1409 0.047 Uiso 1 1 calc R U . . .
C23 C 1.0836(2) 0.68751(17) 0.29949(15) 0.0438(5) Uani 1 1 d . . . . .
H23A H 1.0123 0.7293 0.3300 0.066 Uiso 1 1 calc R U . . .
H23B H 1.1394 0.7452 0.2513 0.066 Uiso 1 1 calc R U . . .
H23C H 1.1470 0.6291 0.3528 0.066 Uiso 1 1 calc R U . . .
C24 C 0.52311(14) 0.03625(11) 0.30385(10) 0.0175(2) Uani 1 1 d . . . . .
C25 C 0.52935(15) -0.05353(12) 0.26393(11) 0.0242(3) Uani 1 1 d . . . . .
H25A H 0.6182 -0.0976 0.2604 0.029 Uiso 1 1 calc R U . . .
C26 C 0.40588(17) -0.07860(14) 0.22935(13) 0.0309(3) Uani 1 1 d . . . . .
H26A H 0.4106 -0.1400 0.2024 0.037 Uiso 1 1 calc R U . . .
C27 C 0.27600(16) -0.01473(14) 0.23392(12) 0.0306(3) Uani 1 1 d . . . . .
H27A H 0.1917 -0.0330 0.2109 0.037 Uiso 1 1 calc R U . . .
C28 C 0.26893(16) 0.07575(14) 0.27192(12) 0.0297(3) Uani 1 1 d . . . . .
H28A H 0.1800 0.1205 0.2741 0.036 Uiso 1 1 calc R U . . .
C29 C 0.39183(15) 0.10114(12) 0.30682(11) 0.0233(3) Uani 1 1 d . . . . .
H29A H 0.3866 0.1633 0.3330 0.028 Uiso 1 1 calc R U . . .
C30 C 0.78026(14) -0.06499(11) 0.42469(9) 0.0166(2) Uani 1 1 d . . . . .
C31 C 0.92731(14) -0.06924(11) 0.43390(10) 0.0200(3) Uani 1 1 d . . . . .
H31A H 0.9730 -0.0023 0.3948 0.024 Uiso 1 1 calc R U . . .
C32 C 1.00766(15) -0.17064(12) 0.49981(11) 0.0241(3) Uani 1 1 d . . . . .
H32A H 1.1077 -0.1726 0.5063 0.029 Uiso 1 1 calc R U . . .
C33 C 0.94128(16) -0.26840(12) 0.55574(11) 0.0267(3) Uani 1 1 d . . . . .
H33A H 0.9956 -0.3374 0.6016 0.032 Uiso 1 1 calc R U . . .
C34 C 0.79601(17) -0.26614(13) 0.54514(12) 0.0288(3) Uani 1 1 d . . . . .
H34A H 0.7515 -0.3345 0.5825 0.035 Uiso 1 1 calc R U . . .
C35 C 0.71455(15) -0.16471(12) 0.48029(11) 0.0230(3) Uani 1 1 d . . . . .
H35A H 0.6147 -0.1634 0.4739 0.028 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
P1 O1 1.4969(9) . ?
P1 C24 1.7994(13) . ?
P1 C1 1.8038(13) . ?
P1 C30 1.8039(13) . ?
N1 C7 1.3847(15) . ?
N1 C2 1.3989(15) . ?
N1 H1 0.845(17) . ?
N2 C7 1.2726(16) . ?
N2 C12 1.4049(15) . ?
C1 C6 1.3975(17) . ?
C1 C2 1.4170(16) . ?
C2 C3 1.4042(17) . ?
C3 C4 1.3824(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3847(18) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3814(18) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.5496(17) . ?
C8 C9 1.5244(18) . ?
C8 C11 1.5283(19) . ?
C8 C10 1.5301(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.4072(17) . ?
C12 C13 1.4074(17) . ?
C13 C14 1.3920(18) . ?
C13 C18 1.5167(18) . ?
C14 C15 1.3819(19) . ?
C14 H14A 0.9500 . ?
C15 C16 1.3853(19) . ?
C15 H15A 0.9500 . ?
C16 C17 1.3921(17) . ?
C16 H16A 0.9500 . ?
C17 C21 1.5139(18) . ?
C18 C20 1.521(2) . ?
C18 C19 1.536(2) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.521(2) . ?
C21 C22 1.537(2) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.3936(18) . ?
C24 C29 1.3950(18) . ?
C25 C26 1.387(2) . ?
C25 H25A 0.9500 . ?
C26 C27 1.383(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.382(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.386(2) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C35 1.3932(18) . ?
C30 C31 1.3944(18) . ?
C31 C32 1.3904(18) . ?
C31 H31A 0.9500 . ?
C32 C33 1.381(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.383(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.3900(19) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?

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 C24 110.99(6) . . ?
O1 P1 C1 111.94(5) . . ?
C24 P1 C1 108.81(6) . . ?
O1 P1 C30 113.14(6) . . ?
C24 P1 C30 106.22(6) . . ?
C1 P1 C30 105.39(6) . . ?
C7 N1 C2 130.07(11) . . ?
C7 N1 H1 118.0(11) . . ?
C2 N1 H1 111.3(11) . . ?
C7 N2 C12 128.77(11) . . ?
C6 C1 C2 118.91(11) . . ?
C6 C1 P1 116.57(9) . . ?
C2 C1 P1 124.52(9) . . ?
N1 C2 C3 123.20(11) . . ?
N1 C2 C1 118.33(11) . . ?
C3 C2 C1 118.45(11) . . ?
C4 C3 C2 120.90(11) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 120.85(12) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C6 C5 C4 118.92(12) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C5 C6 C1 121.91(11) . . ?
C5 C6 H6A 119.0 . . ?
C1 C6 H6A 119.0 . . ?
N2 C7 N1 119.10(11) . . ?
N2 C7 C8 129.93(11) . . ?
N1 C7 C8 110.95(10) . . ?
C9 C8 C11 108.39(12) . . ?
C9 C8 C10 107.41(12) . . ?
C11 C8 C10 109.25(13) . . ?
C9 C8 C7 113.63(11) . . ?
C11 C8 C7 107.69(10) . . ?
C10 C8 C7 110.40(10) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C17 119.35(11) . . ?
N2 C12 C13 119.44(11) . . ?
C17 C12 C13 120.77(11) . . ?
C14 C13 C12 118.49(12) . . ?
C14 C13 C18 121.22(11) . . ?
C12 C13 C18 120.24(11) . . ?
C15 C14 C13 121.27(12) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C16 119.65(12) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C15 C16 C17 121.31(12) . . ?
C15 C16 H16A 119.3 . . ?
C17 C16 H16A 119.3 . . ?
C16 C17 C12 118.38(11) . . ?
C16 C17 C21 122.10(11) . . ?
C12 C17 C21 119.51(11) . . ?
C13 C18 C20 113.73(12) . . ?
C13 C18 C19 109.49(12) . . ?
C20 C18 C19 110.76(13) . . ?
C13 C18 H18A 107.5 . . ?
C20 C18 H18A 107.5 . . ?
C19 C18 H18A 107.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C23 114.35(12) . . ?
C17 C21 C22 110.18(11) . . ?
C23 C21 C22 110.12(14) . . ?
C17 C21 H21A 107.3 . . ?
C23 C21 H21A 107.3 . . ?
C22 C21 H21A 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 119.02(12) . . ?
C25 C24 P1 124.13(10) . . ?
C29 C24 P1 116.84(10) . . ?
C26 C25 C24 120.04(13) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C27 C26 C25 120.43(14) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C28 C27 C26 119.99(14) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 119.91(14) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C28 C29 C24 120.59(13) . . ?
C28 C29 H29A 119.7 . . ?
C24 C29 H29A 119.7 . . ?
C35 C30 C31 119.36(12) . . ?
C35 C30 P1 120.42(10) . . ?
C31 C30 P1 119.75(10) . . ?
C32 C31 C30 120.59(13) . . ?
C32 C31 H31A 119.7 . . ?
C30 C31 H31A 119.7 . . ?
C33 C32 C31 119.62(13) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C32 C33 C34 120.20(13) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C33 C34 C35 120.59(13) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C34 C35 C30 119.61(13) . . ?
C34 C35 H35A 120.2 . . ?
C30 C35 H35A 120.2 . . ?

_refine_diff_density_max         0.582
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_eramsipo1
_database_code_depnum_ccdc_archive 'CCDC 1471994'
_audit_update_record             
;
2016-07-12 deposited with the CCDC.
2016-10-13 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 O P Si2, C7 H8'
_chemical_formula_sum            'C50 H70 Er N2 O P Si2'
_chemical_formula_weight         969.49

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

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

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

_cell_length_a                   12.02608(14)
_cell_length_b                   12.31192(17)
_cell_length_c                   19.7345(3)
_cell_angle_alpha                107.3635(12)
_cell_angle_beta                 90.2711(10)
_cell_angle_gamma                115.7358(12)
_cell_volume                     2481.33(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23505
_cell_measurement_theta_min      3.3760
_cell_measurement_theta_max      32.4230

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             1006
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.807
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7832
_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            50074
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.118
_diffrn_reflns_theta_max         30.000
_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             14458
_reflns_number_gt                13217
_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       'CrysAlis PRO'
_computing_cell_refinement       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_structure_solution    SHELXT-2014/4
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0266P)²+0.2259P] 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         14458
_refine_ls_number_parameters     528
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0590
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.49893(2) 0.85005(2) 0.74588(2) 0.01318(3) Uani 1 1 d . . . . .
P1 P 0.44883(4) 0.54520(4) 0.69893(2) 0.01377(8) Uani 1 1 d . . . . .
O1 O 0.54031(12) 0.68417(12) 0.71081(7) 0.0172(2) Uani 1 1 d . . . . .
N1 N 0.29687(13) 0.82691(13) 0.71199(8) 0.0141(3) Uani 1 1 d . . . . .
N2 N 0.30606(14) 0.67854(14) 0.74800(8) 0.0148(3) Uani 1 1 d . . . . .
C1 C 0.23000(16) 0.72224(15) 0.72887(9) 0.0130(3) Uani 1 1 d . . . . .
C2 C 0.08576(16) 0.65448(16) 0.72344(9) 0.0150(3) Uani 1 1 d . . . . .
C3 C 0.03697(17) 0.51363(17) 0.71735(11) 0.0219(4) Uani 1 1 d . . . . .
H3A H -0.0543 0.4696 0.7049 0.033 Uiso 1 1 calc R U . . .
H3B H 0.0609 0.5086 0.7634 0.033 Uiso 1 1 calc R U . . .
H3C H 0.0732 0.4728 0.6799 0.033 Uiso 1 1 calc R U . . .
C4 C 0.01843(19) 0.6531(2) 0.65672(11) 0.0299(5) Uani 1 1 d . . . . .
H4A H 0.0412 0.7411 0.6594 0.045 Uiso 1 1 calc R U . . .
H4B H -0.0721 0.6064 0.6547 0.045 Uiso 1 1 calc R U . . .
H4C H 0.0432 0.6108 0.6135 0.045 Uiso 1 1 calc R U . . .
C5 C 0.04668(18) 0.72600(18) 0.78936(11) 0.0240(4) Uani 1 1 d . . . . .
H5A H 0.0660 0.8112 0.7880 0.036 Uiso 1 1 calc R U . . .
H5B H 0.0925 0.7344 0.8334 0.036 Uiso 1 1 calc R U . . .
H5C H -0.0433 0.6779 0.7887 0.036 Uiso 1 1 calc R U . . .
C6 C 0.25207(16) 0.89340(16) 0.68046(9) 0.0146(3) Uani 1 1 d . . . . .
C7 C 0.23720(16) 0.99799(16) 0.72501(9) 0.0160(3) Uani 1 1 d . . . . .
C8 C 0.19943(18) 1.06550(18) 0.69305(10) 0.0205(4) Uani 1 1 d . . . . .
H8A H 0.1878 1.1353 0.7226 0.025 Uiso 1 1 calc R U . . .
C9 C 0.17839(19) 1.03303(19) 0.61901(11) 0.0228(4) Uani 1 1 d . . . . .
H9A H 0.1513 1.0794 0.5981 0.027 Uiso 1 1 calc R U . . .
C10 C 0.19697(18) 0.93290(18) 0.57567(10) 0.0209(4) Uani 1 1 d . . . . .
H10A H 0.1841 0.9122 0.5250 0.025 Uiso 1 1 calc R U . . .
C11 C 0.23434(17) 0.86147(17) 0.60508(10) 0.0172(3) Uani 1 1 d . . . . .
C12 C 0.27131(17) 1.04327(17) 0.80626(9) 0.0179(3) Uani 1 1 d . . . . .
H12A H 0.2676 0.9698 0.8198 0.021 Uiso 1 1 calc R U . . .
C13 C 0.40581(18) 1.14941(18) 0.82820(11) 0.0242(4) Uani 1 1 d . . . . .
H13A H 0.4614 1.1179 0.8029 0.036 Uiso 1 1 calc R U . . .
H13B H 0.4304 1.1756 0.8802 0.036 Uiso 1 1 calc R U . . .
H13C H 0.4120 1.2229 0.8157 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1824(2) 1.0881(2) 0.84716(11) 0.0260(4) Uani 1 1 d . . . . .
H14A H 0.0965 1.0194 0.8316 0.039 Uiso 1 1 calc R U . . .
H14B H 0.1881 1.1635 0.8371 0.039 Uiso 1 1 calc R U . . .
H14C H 0.2058 1.1102 0.8989 0.039 Uiso 1 1 calc R U . . .
C15 C 0.25784(18) 0.75521(18) 0.55507(10) 0.0202(4) Uani 1 1 d . . . . .
H15A H 0.2583 0.6991 0.5826 0.024 Uiso 1 1 calc R U . . .
C16 C 0.1588(2) 0.6711(2) 0.48810(11) 0.0282(4) Uani 1 1 d . . . . .
H16A H 0.0758 0.6381 0.5024 0.042 Uiso 1 1 calc R U . . .
H16B H 0.1746 0.5994 0.4615 0.042 Uiso 1 1 calc R U . . .
H16C H 0.1626 0.7218 0.4574 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3861(2) 0.8125(2) 0.53290(12) 0.0350(5) Uani 1 1 d . . . . .
H17A H 0.4504 0.8587 0.5757 0.052 Uiso 1 1 calc R U . . .
H17B H 0.3898 0.8719 0.5081 0.052 Uiso 1 1 calc R U . . .
H17C H 0.4008 0.7440 0.5006 0.052 Uiso 1 1 calc R U . . .
C18 C 0.29626(16) 0.60285(16) 0.78955(9) 0.0144(3) Uani 1 1 d . . . . .
C19 C 0.24293(17) 0.60568(17) 0.85270(9) 0.0177(3) Uani 1 1 d . . . . .
H19A H 0.2030 0.6586 0.8681 0.021 Uiso 1 1 calc R U . . .
C20 C 0.24762(18) 0.53255(18) 0.89295(10) 0.0206(4) Uani 1 1 d . . . . .
H20A H 0.2099 0.5352 0.9352 0.025 Uiso 1 1 calc R U . . .
C21 C 0.30667(19) 0.45514(18) 0.87258(10) 0.0220(4) Uani 1 1 d . . . . .
H21A H 0.3073 0.4034 0.8998 0.026 Uiso 1 1 calc R U . . .
C22 C 0.36439(18) 0.45453(17) 0.81210(10) 0.0192(4) Uani 1 1 d . . . . .
H22A H 0.4067 0.4036 0.7983 0.023 Uiso 1 1 calc R U . . .
C23 C 0.36087(16) 0.52837(16) 0.77130(9) 0.0148(3) Uani 1 1 d . . . . .
C24 C 0.34416(17) 0.47453(17) 0.61560(9) 0.0162(3) Uani 1 1 d . . . . .
C25 C 0.3853(2) 0.51803(19) 0.55826(10) 0.0228(4) Uani 1 1 d . . . . .
H25A H 0.4662 0.5869 0.5643 0.027 Uiso 1 1 calc R U . . .
C26 C 0.3078(2) 0.4605(2) 0.49237(11) 0.0293(5) Uani 1 1 d . . . . .
H26A H 0.3358 0.4894 0.4531 0.035 Uiso 1 1 calc R U . . .
C27 C 0.1897(2) 0.3612(2) 0.48398(11) 0.0306(5) Uani 1 1 d . . . . .
H27A H 0.1369 0.3220 0.4388 0.037 Uiso 1 1 calc R U . . .
C28 C 0.1475(2) 0.3182(2) 0.54076(11) 0.0259(4) Uani 1 1 d . . . . .
H28A H 0.0659 0.2505 0.5347 0.031 Uiso 1 1 calc R U . . .
C29 C 0.22516(18) 0.37464(18) 0.60674(10) 0.0196(4) Uani 1 1 d . . . . .
H29A H 0.1969 0.3449 0.6457 0.024 Uiso 1 1 calc R U . . .
C30 C 0.53288(17) 0.45464(16) 0.69502(9) 0.0160(3) Uani 1 1 d . . . . .
C31 C 0.48332(18) 0.32609(18) 0.65180(10) 0.0203(4) Uani 1 1 d . . . . .
H31A H 0.4076 0.2872 0.6193 0.024 Uiso 1 1 calc R U . . .
C32 C 0.5453(2) 0.25582(19) 0.65662(11) 0.0251(4) Uani 1 1 d . . . . .
H32A H 0.5118 0.1685 0.6274 0.030 Uiso 1 1 calc R U . . .
C33 C 0.65571(19) 0.31226(19) 0.70372(11) 0.0229(4) Uani 1 1 d . . . . .
H33A H 0.6976 0.2635 0.7068 0.027 Uiso 1 1 calc R U . . .
C34 C 0.70548(18) 0.43982(19) 0.74647(11) 0.0220(4) Uani 1 1 d . . . . .
H34A H 0.7815 0.4783 0.7787 0.026 Uiso 1 1 calc R U . . .
C35 C 0.64461(17) 0.51123(18) 0.74234(10) 0.0202(4) Uani 1 1 d . . . . .
H35A H 0.6788 0.5986 0.7716 0.024 Uiso 1 1 calc R U . . .
Si1 Si 0.66491(5) 0.94430(5) 0.93086(3) 0.02043(11) Uani 1 1 d . . . . .
C36 C 0.56940(19) 0.96794(18) 0.86920(10) 0.0221(4) Uani 1 1 d . . . . .
H36A H 0.6163 1.0586 0.8722 0.027 Uiso 1 1 calc R U . . .
H36B H 0.4934 0.9601 0.8909 0.027 Uiso 1 1 calc R U . . .
C37 C 0.5665(2) 0.8013(2) 0.95716(12) 0.0303(5) Uani 1 1 d . . . . .
H37A H 0.4980 0.8128 0.9795 0.045 Uiso 1 1 calc R U . . .
H37B H 0.6180 0.7919 0.9914 0.045 Uiso 1 1 calc R U . . .
H37C H 0.5320 0.7245 0.9143 0.045 Uiso 1 1 calc R U . . .
C38 C 0.7424(2) 1.0851(2) 1.01606(11) 0.0319(5) Uani 1 1 d . . . . .
H38A H 0.6783 1.0976 1.0431 0.048 Uiso 1 1 calc R U . . .
H38B H 0.7935 1.1620 1.0041 0.048 Uiso 1 1 calc R U . . .
H38C H 0.7957 1.0689 1.0453 0.048 Uiso 1 1 calc R U . . .
C39 C 0.7953(2) 0.9196(3) 0.88854(13) 0.0392(6) Uani 1 1 d . . . . .
H39A H 0.7606 0.8470 0.8436 0.059 Uiso 1 1 calc R U . . .
H39B H 0.8414 0.9021 0.9215 0.059 Uiso 1 1 calc R U . . .
H39C H 0.8521 0.9968 0.8785 0.059 Uiso 1 1 calc R U . . .
Si2 Si 0.76691(5) 0.98347(5) 0.64866(3) 0.02065(11) Uani 1 1 d . . . . .
C40 C 0.63981(18) 1.00000(17) 0.69440(10) 0.0196(4) Uani 1 1 d . . . . .
H40A H 0.5871 1.0082 0.6595 0.024 Uiso 1 1 calc R U . . .
H40B H 0.6792 1.0835 0.7337 0.024 Uiso 1 1 calc R U . . .
C41 C 0.8387(2) 0.9055(2) 0.68998(12) 0.0307(5) Uani 1 1 d . . . . .
H41A H 0.7754 0.8191 0.6856 0.046 Uiso 1 1 calc R U . . .
H41B H 0.8709 0.9562 0.7409 0.046 Uiso 1 1 calc R U . . .
H41C H 0.9075 0.9005 0.6650 0.046 Uiso 1 1 calc R U . . .
C42 C 0.9007(2) 1.1404(2) 0.65153(13) 0.0342(5) Uani 1 1 d . . . . .
H42A H 0.9385 1.1930 0.7016 0.051 Uiso 1 1 calc R U . . .
H42B H 0.8695 1.1856 0.6296 0.051 Uiso 1 1 calc R U . . .
H42C H 0.9636 1.1242 0.6249 0.051 Uiso 1 1 calc R U . . .
C43 C 0.7075(2) 0.8842(2) 0.55111(11) 0.0276(4) Uani 1 1 d . . . . .
H43A H 0.6477 0.7966 0.5471 0.041 Uiso 1 1 calc R U . . .
H43B H 0.7778 0.8830 0.5265 0.041 Uiso 1 1 calc R U . . .
H43C H 0.6662 0.9212 0.5289 0.041 Uiso 1 1 calc R U . . .
C1S C 0.1024(2) 0.6814(2) 1.11872(13) 0.0363(5) Uani 1 1 d . . . . .
H1SA H 0.1683 0.7665 1.1226 0.054 Uiso 1 1 calc R U . . .
H1SB H 0.0764 0.6823 1.1658 0.054 Uiso 1 1 calc R U . . .
H1SC H 0.0306 0.6585 1.0840 0.054 Uiso 1 1 calc R U . . .
C2S C 0.1513(2) 0.5848(2) 1.09368(11) 0.0267(4) Uani 1 1 d . . . . .
C3S C 0.2783(2) 0.6244(2) 1.09183(12) 0.0330(5) Uani 1 1 d . . . . .
H3SA H 0.3338 0.7131 1.1048 0.040 Uiso 1 1 calc R U . . .
C4S C 0.3247(2) 0.5372(3) 1.07148(12) 0.0374(5) Uani 1 1 d . . . . .
H4SA H 0.4118 0.5662 1.0709 0.045 Uiso 1 1 calc R U . . .
C5S C 0.2452(2) 0.4077(2) 1.05177(12) 0.0374(5) Uani 1 1 d . . . . .
H5SA H 0.2771 0.3473 1.0380 0.045 Uiso 1 1 calc R U . . .
C6S C 0.1185(2) 0.3670(2) 1.05239(14) 0.0393(6) Uani 1 1 d . . . . .
H6SA H 0.0629 0.2782 1.0386 0.047 Uiso 1 1 calc R U . . .
C7S C 0.0728(2) 0.4548(2) 1.07290(12) 0.0336(5) Uani 1 1 d . . . . .
H7SA H -0.0145 0.4256 1.0728 0.040 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 2.2225(12) . ?
Er1 C36 2.3562(18) . ?
Er1 N2 2.3751(15) . ?
Er1 N1 2.3881(14) . ?
Er1 C40 2.3937(18) . ?
Er1 C1 2.8816(17) . ?
P1 O1 1.5219(13) . ?
P1 C30 1.7887(18) . ?
P1 C23 1.7895(18) . ?
P1 C24 1.7948(18) . ?
N1 C1 1.333(2) . ?
N1 C6 1.425(2) . ?
N2 C1 1.347(2) . ?
N2 C18 1.384(2) . ?
C1 C2 1.551(2) . ?
C2 C4 1.534(3) . ?
C2 C3 1.535(2) . ?
C2 C5 1.540(2) . ?
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 C11 1.410(2) . ?
C6 C7 1.410(2) . ?
C7 C8 1.390(2) . ?
C7 C12 1.520(2) . ?
C8 C9 1.385(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.399(3) . ?
C10 H10A 0.9500 . ?
C11 C15 1.523(3) . ?
C12 C13 1.527(3) . ?
C12 C14 1.534(3) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.521(3) . ?
C15 C16 1.528(3) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.402(2) . ?
C18 C23 1.414(2) . ?
C19 C20 1.384(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.392(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.383(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.395(2) . ?
C22 H22A 0.9500 . ?
C24 C29 1.390(3) . ?
C24 C25 1.396(3) . ?
C25 C26 1.388(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.381(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.385(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.391(3) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C35 1.396(3) . ?
C30 C31 1.399(2) . ?
C31 C32 1.386(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.383(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.387(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.384(3) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
Si1 C36 1.837(2) . ?
Si1 C37 1.873(2) . ?
Si1 C39 1.878(2) . ?
Si1 C38 1.882(2) . ?
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 . ?
Si2 C40 1.8347(19) . ?
Si2 C41 1.874(2) . ?
Si2 C43 1.880(2) . ?
Si2 C42 1.887(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C1S C2S 1.505(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C7S 1.384(3) . ?
C2S C3S 1.391(3) . ?
C3S C4S 1.375(3) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.383(4) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.383(3) . ?
C5S H5SA 0.9500 . ?
C6S C7S 1.376(3) . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9500 . ?

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 C36 112.56(6) . . ?
O1 Er1 N2 77.86(5) . . ?
C36 Er1 N2 101.83(6) . . ?
O1 Er1 N1 120.96(5) . . ?
C36 Er1 N1 110.13(6) . . ?
N2 Er1 N1 54.79(5) . . ?
O1 Er1 C40 104.71(5) . . ?
C36 Er1 C40 100.42(7) . . ?
N2 Er1 C40 154.53(6) . . ?
N1 Er1 C40 105.53(6) . . ?
O1 Er1 C1 101.08(5) . . ?
C36 Er1 C1 106.23(6) . . ?
N2 Er1 C1 27.60(5) . . ?
N1 Er1 C1 27.30(5) . . ?
C40 Er1 C1 131.81(6) . . ?
O1 P1 C30 109.65(8) . . ?
O1 P1 C23 111.99(8) . . ?
C30 P1 C23 106.45(8) . . ?
O1 P1 C24 111.42(8) . . ?
C30 P1 C24 107.46(8) . . ?
C23 P1 C24 109.66(8) . . ?
P1 O1 Er1 126.33(7) . . ?
C1 N1 C6 127.88(15) . . ?
C1 N1 Er1 97.43(11) . . ?
C6 N1 Er1 134.62(11) . . ?
C1 N2 C18 133.31(15) . . ?
C1 N2 Er1 97.62(10) . . ?
C18 N2 Er1 122.50(11) . . ?
N1 C1 N2 109.73(15) . . ?
N1 C1 C2 126.05(15) . . ?
N2 C1 C2 124.13(15) . . ?
N1 C1 Er1 55.26(9) . . ?
N2 C1 Er1 54.78(9) . . ?
C2 C1 Er1 177.40(11) . . ?
C4 C2 C3 105.69(15) . . ?
C4 C2 C5 106.91(16) . . ?
C3 C2 C5 110.53(15) . . ?
C4 C2 C1 112.60(15) . . ?
C3 C2 C1 111.48(14) . . ?
C5 C2 C1 109.49(14) . . ?
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 . . ?
C11 C6 C7 120.62(16) . . ?
C11 C6 N1 119.46(15) . . ?
C7 C6 N1 119.65(15) . . ?
C8 C7 C6 118.68(16) . . ?
C8 C7 C12 120.11(16) . . ?
C6 C7 C12 121.03(15) . . ?
C9 C8 C7 121.29(17) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C10 C9 C8 119.73(17) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C11 121.26(17) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C10 C11 C6 118.35(16) . . ?
C10 C11 C15 119.13(16) . . ?
C6 C11 C15 122.50(16) . . ?
C7 C12 C13 108.89(15) . . ?
C7 C12 C14 113.55(15) . . ?
C13 C12 C14 110.73(15) . . ?
C7 C12 H12A 107.8 . . ?
C13 C12 H12A 107.8 . . ?
C14 C12 H12A 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C11 109.65(16) . . ?
C17 C15 C16 109.62(17) . . ?
C11 C15 C16 114.06(16) . . ?
C17 C15 H15A 107.8 . . ?
C11 C15 H15A 107.8 . . ?
C16 C15 H15A 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 126.28(16) . . ?
N2 C18 C23 115.94(15) . . ?
C19 C18 C23 117.23(16) . . ?
C20 C19 C18 121.00(17) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C19 C20 C21 121.11(17) . . ?
C19 C20 H20A 119.4 . . ?
C21 C20 H20A 119.4 . . ?
C22 C21 C20 119.05(17) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C21 C22 C23 120.34(17) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C22 C23 C18 121.14(16) . . ?
C22 C23 P1 121.94(14) . . ?
C18 C23 P1 116.68(13) . . ?
C29 C24 C25 119.87(17) . . ?
C29 C24 P1 121.00(14) . . ?
C25 C24 P1 119.09(15) . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 120.67(19) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C27 C28 C29 119.8(2) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C24 C29 C28 119.90(19) . . ?
C24 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C35 C30 C31 119.77(17) . . ?
C35 C30 P1 118.11(13) . . ?
C31 C30 P1 121.77(14) . . ?
C32 C31 C30 119.67(18) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C33 C32 C31 120.31(18) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C32 C33 C34 120.22(18) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C35 C34 C33 120.15(19) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C34 C35 C30 119.88(17) . . ?
C34 C35 H35A 120.1 . . ?
C30 C35 H35A 120.1 . . ?
C36 Si1 C37 110.42(10) . . ?
C36 Si1 C39 111.38(10) . . ?
C37 Si1 C39 108.43(12) . . ?
C36 Si1 C38 113.30(10) . . ?
C37 Si1 C38 107.43(10) . . ?
C39 Si1 C38 105.62(11) . . ?
Si1 C36 Er1 126.30(10) . . ?
Si1 C36 H36A 105.7 . . ?
Er1 C36 H36A 105.7 . . ?
Si1 C36 H36B 105.7 . . ?
Er1 C36 H36B 105.7 . . ?
H36A C36 H36B 106.2 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 Si2 C41 111.88(9) . . ?
C40 Si2 C43 110.50(9) . . ?
C41 Si2 C43 108.12(10) . . ?
C40 Si2 C42 113.95(10) . . ?
C41 Si2 C42 105.30(11) . . ?
C43 Si2 C42 106.73(10) . . ?
Si2 C40 Er1 124.79(9) . . ?
Si2 C40 H40A 106.1 . . ?
Er1 C40 H40A 106.1 . . ?
Si2 C40 H40B 106.1 . . ?
Er1 C40 H40B 106.1 . . ?
H40A C40 H40B 106.3 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C7S C2S C3S 117.9(2) . . ?
C7S C2S C1S 121.5(2) . . ?
C3S C2S C1S 120.6(2) . . ?
C4S C3S C2S 121.1(2) . . ?
C4S C3S H3SA 119.4 . . ?
C2S C3S H3SA 119.4 . . ?
C3S C4S C5S 120.3(2) . . ?
C3S C4S H4SA 119.9 . . ?
C5S C4S H4SA 119.9 . . ?
C4S C5S C6S 119.2(2) . . ?
C4S C5S H5SA 120.4 . . ?
C6S C5S H5SA 120.4 . . ?
C7S C6S C5S 120.2(2) . . ?
C7S C6S H6SA 119.9 . . ?
C5S C6S H6SA 119.9 . . ?
C6S C7S C2S 121.4(2) . . ?
C6S C7S H7SA 119.3 . . ?
C2S C7S H7SA 119.3 . . ?

_refine_diff_density_max         0.968
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_luamsipo
_database_code_depnum_ccdc_archive 'CCDC 1471995'
_audit_update_record             
;
2016-07-12 deposited with the CCDC.
2016-10-13 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 Lu N2 O P Si2, C7 H8'
_chemical_formula_sum            'C50 H70 Lu N2 O P Si2'
_chemical_formula_weight         977.20

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'

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

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

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

_cell_length_a                   12.050(2)
_cell_length_b                   12.305(3)
_cell_length_c                   19.732(4)
_cell_angle_alpha                107.281(4)
_cell_angle_beta                 90.382(4)
_cell_angle_gamma                116.065(4)
_cell_volume                     2477.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      30.56

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.109
_shelx_estimated_absorpt_T_min   0.517
_shelx_estimated_absorpt_T_max   0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_process_details   SADABS-2014/5
_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 (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22767
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0373
_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       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.109
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9717
_reflns_number_gt                8741
_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    SHELXL-2014/7
_computing_structure_refinement  SHELXL-2014/7
_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)+(0.0160P)²+8.3737P] 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         9717
_refine_ls_number_parameters     531
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.120
_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
Lu1 Lu 0.49751(2) 0.84820(2) 0.74527(2) 0.01280(6) Uani 1 1 d . . . . .
P1 P 0.44899(10) 0.54602(10) 0.69917(6) 0.0128(2) Uani 1 1 d . . . . .
O1 O 0.5403(3) 0.6857(3) 0.71112(16) 0.0162(6) Uani 1 1 d . . . . .
N1 N 0.2987(3) 0.8267(3) 0.71133(18) 0.0148(7) Uani 1 1 d . . . . .
N2 N 0.3071(3) 0.6792(3) 0.74884(18) 0.0133(7) Uani 1 1 d . . . . .
C1 C 0.2312(4) 0.7230(4) 0.7289(2) 0.0131(8) Uani 1 1 d . . . . .
C2 C 0.0863(4) 0.6547(4) 0.7236(2) 0.0139(8) Uani 1 1 d . . . . .
C3 C 0.0369(4) 0.5131(4) 0.7165(3) 0.0213(10) Uani 1 1 d . . . . .
H3A H -0.0544 0.4685 0.7030 0.032 Uiso 1 1 calc R U . . .
H3B H 0.0595 0.5070 0.7625 0.032 Uiso 1 1 calc R U . . .
H3C H 0.0740 0.4734 0.6793 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0185(4) 0.6554(5) 0.6575(3) 0.0300(11) Uani 1 1 d . . . . .
H4A H 0.0371 0.7437 0.6628 0.045 Uiso 1 1 calc R U . . .
H4B H -0.0719 0.6032 0.6536 0.045 Uiso 1 1 calc R U . . .
H4C H 0.0473 0.6197 0.6141 0.045 Uiso 1 1 calc R U . . .
C5 C 0.0479(4) 0.7259(4) 0.7903(3) 0.0237(10) Uani 1 1 d . . . . .
H5A H 0.0696 0.8124 0.7902 0.036 Uiso 1 1 calc R U . . .
H5B H 0.0924 0.7317 0.8341 0.036 Uiso 1 1 calc R U . . .
H5C H -0.0425 0.6786 0.7890 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2532(4) 0.8939(4) 0.6802(2) 0.0143(8) Uani 1 1 d . . . . .
C7 C 0.2389(4) 0.9983(4) 0.7249(2) 0.0149(8) Uani 1 1 d . . . . .
C8 C 0.2002(4) 1.0656(4) 0.6928(2) 0.0191(9) Uani 1 1 d . . . . .
H8A H 0.1887 1.1352 0.7224 0.023 Uiso 1 1 calc R U . . .
C9 C 0.1783(4) 1.0331(4) 0.6190(2) 0.0205(10) Uani 1 1 d . . . . .
H9A H 0.1504 1.0787 0.5980 0.025 Uiso 1 1 calc R U . . .
C10 C 0.1975(4) 0.9336(4) 0.5760(2) 0.0182(9) Uani 1 1 d . . . . .
H10A H 0.1849 0.9132 0.5253 0.022 Uiso 1 1 calc R U . . .
C11 C 0.2349(4) 0.8624(4) 0.6049(2) 0.0155(9) Uani 1 1 d . . . . .
C12 C 0.2725(4) 1.0431(4) 0.8063(2) 0.0176(9) Uani 1 1 d . . . . .
H12A H 0.2690 0.9695 0.8196 0.021 Uiso 1 1 calc R U . . .
C13 C 0.4070(4) 1.1504(4) 0.8287(2) 0.0239(10) Uani 1 1 d . . . . .
H13A H 0.4626 1.1201 0.8028 0.036 Uiso 1 1 calc R U . . .
H13B H 0.4320 1.1755 0.8806 0.036 Uiso 1 1 calc R U . . .
H13C H 0.4127 1.2246 0.8170 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1824(4) 1.0857(4) 0.8467(2) 0.0240(10) Uani 1 1 d . . . . .
H14A H 0.0968 1.0157 0.8308 0.036 Uiso 1 1 calc R U . . .
H14B H 0.1874 1.1610 0.8368 0.036 Uiso 1 1 calc R U . . .
H14C H 0.2056 1.1077 0.8985 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2582(4) 0.7554(4) 0.5545(2) 0.0173(9) Uani 1 1 d . . . . .
H15A H 0.2593 0.6996 0.5822 0.021 Uiso 1 1 calc R U . . .
C16 C 0.1570(4) 0.6704(4) 0.4882(2) 0.0245(10) Uani 1 1 d . . . . .
H16A H 0.0746 0.6373 0.5034 0.037 Uiso 1 1 calc R U . . .
H16B H 0.1718 0.5984 0.4613 0.037 Uiso 1 1 calc R U . . .
H16C H 0.1595 0.7209 0.4576 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3856(4) 0.8127(5) 0.5315(3) 0.0300(11) Uani 1 1 d . . . . .
H17A H 0.4509 0.8595 0.5740 0.045 Uiso 1 1 calc R U . . .
H17B H 0.3886 0.8717 0.5066 0.045 Uiso 1 1 calc R U . . .
H17C H 0.3994 0.7438 0.4990 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2959(4) 0.6024(4) 0.7902(2) 0.0134(8) Uani 1 1 d . . . . .
C19 C 0.2435(4) 0.6046(4) 0.8533(2) 0.0164(9) Uani 1 1 d . . . . .
H19A H 0.2046 0.6582 0.8692 0.020 Uiso 1 1 calc R U . . .
C20 C 0.2473(4) 0.5305(4) 0.8927(2) 0.0199(9) Uani 1 1 d . . . . .
H20A H 0.2088 0.5318 0.9346 0.024 Uiso 1 1 calc R U . . .
C21 C 0.3066(4) 0.4536(4) 0.8721(2) 0.0214(10) Uani 1 1 d . . . . .
H21A H 0.3069 0.4014 0.8991 0.026 Uiso 1 1 calc R U . . .
C22 C 0.3650(4) 0.4540(4) 0.8120(2) 0.0182(9) Uani 1 1 d . . . . .
H22A H 0.4077 0.4037 0.7984 0.022 Uiso 1 1 calc R U . . .
C23 C 0.3612(4) 0.5286(4) 0.7713(2) 0.0141(8) Uani 1 1 d . . . . .
C24 C 0.3447(4) 0.4755(4) 0.6159(2) 0.0151(9) Uani 1 1 d . . . . .
C25 C 0.3852(4) 0.5185(4) 0.5584(2) 0.0213(10) Uani 1 1 d . . . . .
H25A H 0.4663 0.5878 0.5642 0.026 Uiso 1 1 calc R U . . .
C26 C 0.3070(5) 0.4599(5) 0.4926(3) 0.0285(11) Uani 1 1 d . . . . .
H26A H 0.3349 0.4885 0.4532 0.034 Uiso 1 1 calc R U . . .
C27 C 0.1891(5) 0.3602(5) 0.4842(3) 0.0279(11) Uani 1 1 d . . . . .
H27A H 0.1360 0.3205 0.4390 0.034 Uiso 1 1 calc R U . . .
C28 C 0.1475(4) 0.3177(5) 0.5407(3) 0.0249(10) Uani 1 1 d . . . . .
H28A H 0.0657 0.2492 0.5343 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2244(4) 0.3742(4) 0.6069(2) 0.0194(9) Uani 1 1 d . . . . .
H29A H 0.1958 0.3445 0.6459 0.023 Uiso 1 1 calc R U . . .
C30 C 0.5342(4) 0.4561(4) 0.6952(2) 0.0144(8) Uani 1 1 d . . . . .
C31 C 0.4840(4) 0.3273(4) 0.6524(2) 0.0193(9) Uani 1 1 d . . . . .
H31A H 0.4079 0.2881 0.6200 0.023 Uiso 1 1 calc R U . . .
C32 C 0.5450(4) 0.2566(4) 0.6572(2) 0.0230(10) Uani 1 1 d . . . . .
H32A H 0.5108 0.1690 0.6279 0.028 Uiso 1 1 calc R U . . .
C33 C 0.6557(4) 0.3130(4) 0.7044(2) 0.0205(10) Uani 1 1 d . . . . .
H33A H 0.6969 0.2639 0.7077 0.025 Uiso 1 1 calc R U . . .
C34 C 0.7062(4) 0.4408(4) 0.7469(2) 0.0213(10) Uani 1 1 d . . . . .
H34A H 0.7825 0.4798 0.7791 0.026 Uiso 1 1 calc R U . . .
C35 C 0.6451(4) 0.5123(4) 0.7422(2) 0.0193(9) Uani 1 1 d . . . . .
H35A H 0.6796 0.6000 0.7714 0.023 Uiso 1 1 calc R U . . .
Si1 Si 0.66354(12) 0.94368(12) 0.92954(6) 0.0199(3) Uani 1 1 d . . . . .
C36 C 0.5658(4) 0.9634(4) 0.8668(2) 0.0214(10) Uani 1 1 d . . . . .
H36A H 0.6110 1.0546 0.8701 0.045(17) Uiso 1 1 calc R . . . .
H36B H 0.4892 0.9530 0.8881 0.030(14) Uiso 1 1 calc R . . . .
C37 C 0.5680(5) 0.8004(5) 0.9561(3) 0.0317(12) Uani 1 1 d . . . . .
H37A H 0.4969 0.8085 0.9764 0.048 Uiso 1 1 calc R U . . .
H37B H 0.6199 0.7948 0.9921 0.048 Uiso 1 1 calc R U . . .
H37C H 0.5371 0.7227 0.9137 0.048 Uiso 1 1 calc R U . . .
C38 C 0.7394(5) 1.0853(5) 1.0146(3) 0.0330(12) Uani 1 1 d . . . . .
H38A H 0.6747 1.0950 1.0418 0.050 Uiso 1 1 calc R U . . .
H38B H 0.7880 1.1631 1.0026 0.050 Uiso 1 1 calc R U . . .
H38C H 0.7951 1.0716 1.0437 0.050 Uiso 1 1 calc R U . . .
C39 C 0.7958(5) 0.9210(6) 0.8883(3) 0.0432(15) Uani 1 1 d . . . . .
H39A H 0.7617 0.8473 0.8436 0.065 Uiso 1 1 calc R U . . .
H39B H 0.8425 0.9056 0.9220 0.065 Uiso 1 1 calc R U . . .
H39C H 0.8518 0.9984 0.8777 0.065 Uiso 1 1 calc R U . . .
Si2 Si 0.76506(12) 0.98165(12) 0.64874(7) 0.0196(3) Uani 1 1 d . . . . .
C40 C 0.6373(4) 0.9966(4) 0.6947(2) 0.0181(9) Uani 1 1 d . . . . .
H40A H 0.5845 1.0049 0.6598 0.08(2) Uiso 1 1 calc R . . . .
H40B H 0.6769 1.0803 0.7341 0.036(15) Uiso 1 1 calc R . . . .
C41 C 0.8379(4) 0.9038(5) 0.6899(3) 0.0278(11) Uani 1 1 d . . . . .
H41A H 0.7744 0.8172 0.6860 0.042 Uiso 1 1 calc R U . . .
H41B H 0.8712 0.9550 0.7407 0.042 Uiso 1 1 calc R U . . .
H41C H 0.9059 0.8986 0.6645 0.042 Uiso 1 1 calc R U . . .
C42 C 0.8981(5) 1.1412(5) 0.6521(3) 0.0296(11) Uani 1 1 d . . . . .
H42A H 0.9330 1.1956 0.7023 0.044 Uiso 1 1 calc R U . . .
H42B H 0.8666 1.1837 0.6281 0.044 Uiso 1 1 calc R U . . .
H42C H 0.9634 1.1269 0.6276 0.044 Uiso 1 1 calc R U . . .
C43 C 0.7070(4) 0.8834(5) 0.5512(2) 0.0238(10) Uani 1 1 d . . . . .
H43A H 0.6444 0.7961 0.5466 0.036 Uiso 1 1 calc R U . . .
H43B H 0.7772 0.8802 0.5274 0.036 Uiso 1 1 calc R U . . .
H43C H 0.6689 0.9224 0.5285 0.036 Uiso 1 1 calc R U . . .
C1S C 0.1027(5) 0.6815(5) 1.1175(2) 0.0285(12) Uani 0.912(5) 1 d D . P A 1
H1S1 H 0.0610 0.6713 1.1593 0.043 Uiso 0.912(5) 1 calc R U P A 1
H1S2 H 0.0428 0.6678 1.0781 0.043 Uiso 0.912(5) 1 calc R U P A 1
H1S3 H 0.1726 0.7683 1.1304 0.043 Uiso 0.912(5) 1 calc R U P A 1
C2S C 0.1516(3) 0.5841(3) 1.09367(13) 0.0222(11) Uani 0.912(5) 1 d DG . P A 1
C3S C 0.2791(3) 0.6258(2) 1.09308(18) 0.0273(13) Uani 0.912(5) 1 d DG . P A 1
H3S H 0.3350 0.7151 1.1076 0.033 Uiso 0.912(5) 1 calc R U P A 1
C4S C 0.3246(2) 0.5370(3) 1.0713(2) 0.0322(14) Uani 0.912(5) 1 d G . P A 1
H4S H 0.4116 0.5654 1.0709 0.039 Uiso 0.912(5) 1 calc R U P A 1
C5S C 0.2427(3) 0.4064(3) 1.05015(19) 0.0371(15) Uani 0.912(5) 1 d G . P A 1
H5S H 0.2738 0.3457 1.0353 0.044 Uiso 0.912(5) 1 calc R U P A 1
C6S C 0.1153(3) 0.3647(2) 1.0507(2) 0.0327(13) Uani 0.912(5) 1 d G . P A 1
H6S H 0.0593 0.2755 1.0363 0.039 Uiso 0.912(5) 1 calc R U P A 1
C7S C 0.0697(2) 0.4536(3) 1.07249(18) 0.0278(12) Uani 0.912(5) 1 d DG . P A 1
H7S H -0.0173 0.4251 1.0729 0.033 Uiso 0.912(5) 1 calc R U P A 1
C1* C 0.025(3) 0.535(4) 1.1479(14) 0.0285(12) Uani 0.088(5) 1 d D . P A 2
H1*1 H 0.0569 0.5909 1.1982 0.043 Uiso 0.088(5) 1 calc R U P A 2
H1*2 H -0.0393 0.4504 1.1459 0.043 Uiso 0.088(5) 1 calc R U P A 2
H1*3 H -0.0114 0.5732 1.1229 0.043 Uiso 0.088(5) 1 calc R U P A 2
C2* C 0.131(2) 0.523(2) 1.1119(10) 0.0222(11) Uani 0.088(5) 1 d DG . P A 2
C3* C 0.227(3) 0.630(2) 1.1011(18) 0.0273(13) Uani 0.088(5) 1 d DG . P A 2
H3* H 0.2257 0.7097 1.1165 0.033 Uiso 0.088(5) 1 calc R U P A 2
C4* C 0.325(3) 0.619(4) 1.068(2) 0.0322(14) Uani 0.088(5) 1 d G . P A 2
H4* H 0.3904 0.6913 1.0607 0.039 Uiso 0.088(5) 1 calc R U P A 2
C5* C 0.327(3) 0.501(4) 1.0456(18) 0.0371(15) Uani 0.088(5) 1 d G . P A 2
H5* H 0.3937 0.4937 1.0230 0.044 Uiso 0.088(5) 1 calc R U P A 2
C6* C 0.231(4) 0.395(3) 1.056(2) 0.0327(13) Uani 0.088(5) 1 d G . P A 2
H6* H 0.2323 0.3146 1.0410 0.039 Uiso 0.088(5) 1 calc R U P A 2
C7* C 0.133(3) 0.406(2) 1.0895(19) 0.0278(12) Uani 0.088(5) 1 d DG . P A 2
H7* H 0.0676 0.3330 1.0968 0.033 Uiso 0.088(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 O1 2.197(3) . ?
Lu1 C36 2.317(4) . ?
Lu1 N2 2.343(3) . ?
Lu1 C40 2.360(4) . ?
Lu1 N1 2.361(3) . ?
Lu1 C1 2.850(4) . ?
P1 O1 1.522(3) . ?
P1 C23 1.786(4) . ?
P1 C24 1.789(4) . ?
P1 C30 1.799(4) . ?
N1 C1 1.329(5) . ?
N1 C6 1.435(5) . ?
N2 C1 1.355(5) . ?
N2 C18 1.387(5) . ?
C1 C2 1.556(5) . ?
C2 C3 1.534(6) . ?
C2 C4 1.537(6) . ?
C2 C5 1.547(6) . ?
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 1.408(6) . ?
C6 C11 1.409(6) . ?
C7 C8 1.396(6) . ?
C7 C12 1.524(6) . ?
C8 C9 1.382(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.380(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.390(6) . ?
C10 H10A 0.9500 . ?
C11 C15 1.533(6) . ?
C12 C13 1.526(6) . ?
C12 C14 1.533(6) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.520(6) . ?
C15 C16 1.529(6) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.399(6) . ?
C18 C23 1.419(6) . ?
C19 C20 1.376(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.393(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.383(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.402(6) . ?
C22 H22A 0.9500 . ?
C24 C25 1.394(6) . ?
C24 C29 1.401(6) . ?
C25 C26 1.387(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.377(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.374(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.389(6) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C35 1.383(6) . ?
C30 C31 1.395(6) . ?
C31 C32 1.384(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.384(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.384(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.393(6) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
Si1 C36 1.840(4) . ?
Si1 C37 1.865(5) . ?
Si1 C38 1.879(5) . ?
Si1 C39 1.885(6) . ?
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 . ?
Si2 C40 1.843(4) . ?
Si2 C43 1.874(5) . ?
Si2 C41 1.881(5) . ?
Si2 C42 1.893(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C1S C2S 1.515(6) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.3900 . ?
C2S C7S 1.3900 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S C7S 1.3900 . ?
C6S H6S 0.9500 . ?
C7S H7S 0.9500 . ?
C1* C2* 1.511(8) . ?
C1* H1*1 0.9800 . ?
C1* H1*2 0.9800 . ?
C1* H1*3 0.9800 . ?
C2* C3* 1.3900 . ?
C2* C7* 1.3900 . ?
C3* C4* 1.3900 . ?
C3* H3* 0.9500 . ?
C4* C5* 1.3900 . ?
C4* H4* 0.9500 . ?
C5* C6* 1.3900 . ?
C5* H5* 0.9500 . ?
C6* C7* 1.3900 . ?
C6* H6* 0.9500 . ?
C7* H7* 0.9500 . ?

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 112.16(13) . . ?
O1 Lu1 N2 78.81(11) . . ?
C36 Lu1 N2 100.60(15) . . ?
O1 Lu1 C40 104.07(13) . . ?
C36 Lu1 C40 100.86(16) . . ?
N2 Lu1 C40 155.28(14) . . ?
O1 Lu1 N1 122.12(11) . . ?
C36 Lu1 N1 109.81(14) . . ?
N2 Lu1 N1 55.59(12) . . ?
C40 Lu1 N1 105.14(14) . . ?
O1 Lu1 C1 102.35(11) . . ?
C36 Lu1 C1 105.43(14) . . ?
N2 Lu1 C1 28.15(11) . . ?
C40 Lu1 C1 131.78(14) . . ?
N1 Lu1 C1 27.56(12) . . ?
O1 P1 C23 111.91(18) . . ?
O1 P1 C24 111.09(18) . . ?
C23 P1 C24 109.8(2) . . ?
O1 P1 C30 109.56(18) . . ?
C23 P1 C30 106.74(19) . . ?
C24 P1 C30 107.57(19) . . ?
P1 O1 Lu1 125.98(16) . . ?
C1 N1 C6 127.3(3) . . ?
C1 N1 Lu1 97.2(2) . . ?
C6 N1 Lu1 135.5(3) . . ?
C1 N2 C18 133.3(4) . . ?
C1 N2 Lu1 97.2(2) . . ?
C18 N2 Lu1 123.5(3) . . ?
N1 C1 N2 109.6(3) . . ?
N1 C1 C2 126.4(4) . . ?
N2 C1 C2 123.9(4) . . ?
N1 C1 Lu1 55.3(2) . . ?
N2 C1 Lu1 54.7(2) . . ?
C2 C1 Lu1 177.4(3) . . ?
C3 C2 C4 105.9(4) . . ?
C3 C2 C5 110.7(4) . . ?
C4 C2 C5 106.5(4) . . ?
C3 C2 C1 111.4(3) . . ?
C4 C2 C1 112.6(4) . . ?
C5 C2 C1 109.5(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 . . ?
C7 C6 C11 120.5(4) . . ?
C7 C6 N1 120.0(4) . . ?
C11 C6 N1 119.3(4) . . ?
C8 C7 C6 118.6(4) . . ?
C8 C7 C12 120.1(4) . . ?
C6 C7 C12 121.2(4) . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
C9 C10 C11 121.9(4) . . ?
C9 C10 H10A 119.1 . . ?
C11 C10 H10A 119.1 . . ?
C10 C11 C6 118.4(4) . . ?
C10 C11 C15 119.5(4) . . ?
C6 C11 C15 122.1(4) . . ?
C7 C12 C13 108.7(4) . . ?
C7 C12 C14 113.5(4) . . ?
C13 C12 C14 111.2(4) . . ?
C7 C12 H12A 107.8 . . ?
C13 C12 H12A 107.8 . . ?
C14 C12 H12A 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 109.8(4) . . ?
C17 C15 C11 110.0(4) . . ?
C16 C15 C11 113.4(3) . . ?
C17 C15 H15A 107.8 . . ?
C16 C15 H15A 107.8 . . ?
C11 C15 H15A 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 126.8(4) . . ?
N2 C18 C23 115.0(4) . . ?
C19 C18 C23 117.5(4) . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C19 C20 C21 121.1(4) . . ?
C19 C20 H20A 119.4 . . ?
C21 C20 H20A 119.4 . . ?
C22 C21 C20 119.4(4) . . ?
C22 C21 H21A 120.3 . . ?
C20 C21 H21A 120.3 . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C18 120.7(4) . . ?
C22 C23 P1 121.6(3) . . ?
C18 C23 P1 117.4(3) . . ?
C25 C24 C29 119.6(4) . . ?
C25 C24 P1 119.6(3) . . ?
C29 C24 P1 120.7(3) . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C27 C26 C25 120.1(5) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C29 120.3(5) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C28 C29 C24 119.4(4) . . ?
C28 C29 H29A 120.3 . . ?
C24 C29 H29A 120.3 . . ?
C35 C30 C31 119.6(4) . . ?
C35 C30 P1 118.5(3) . . ?
C31 C30 P1 121.5(3) . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C30 C35 C34 120.3(4) . . ?
C30 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C36 Si1 C37 110.5(2) . . ?
C36 Si1 C38 113.6(2) . . ?
C37 Si1 C38 107.2(2) . . ?
C36 Si1 C39 111.8(2) . . ?
C37 Si1 C39 107.7(3) . . ?
C38 Si1 C39 105.7(3) . . ?
Si1 C36 Lu1 127.2(2) . . ?
Si1 C36 H36A 105.5 . . ?
Lu1 C36 H36A 105.5 . . ?
Si1 C36 H36B 105.5 . . ?
Lu1 C36 H36B 105.5 . . ?
H36A C36 H36B 106.1 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 Si2 C43 111.0(2) . . ?
C40 Si2 C41 111.9(2) . . ?
C43 Si2 C41 108.0(2) . . ?
C40 Si2 C42 113.5(2) . . ?
C43 Si2 C42 106.4(2) . . ?
C41 Si2 C42 105.8(2) . . ?
Si2 C40 Lu1 125.4(2) . . ?
Si2 C40 H40A 106.0 . . ?
Lu1 C40 H40A 106.0 . . ?
Si2 C40 H40B 106.0 . . ?
Lu1 C40 H40B 106.0 . . ?
H40A C40 H40B 106.3 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C7S 120.0 . . ?
C3S C2S C1S 119.7(2) . . ?
C7S C2S C1S 120.3(2) . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C7S C6S C5S 120.0 . . ?
C7S C6S H6S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C6S C7S C2S 120.0 . . ?
C6S C7S H7S 120.0 . . ?
C2S C7S H7S 120.0 . . ?
C2* C1* H1*1 109.5 . . ?
C2* C1* H1*2 109.5 . . ?
H1*1 C1* H1*2 109.5 . . ?
C2* C1* H1*3 109.5 . . ?
H1*1 C1* H1*3 109.5 . . ?
H1*2 C1* H1*3 109.5 . . ?
C3* C2* C7* 120.0 . . ?
C3* C2* C1* 119.8(4) . . ?
C7* C2* C1* 120.2(4) . . ?
C2* C3* C4* 120.0 . . ?
C2* C3* H3* 120.0 . . ?
C4* C3* H3* 120.0 . . ?
C5* C4* C3* 120.00(6) . . ?
C5* C4* H4* 120.0 . . ?
C3* C4* H4* 120.0 . . ?
C6* C5* C4* 120.0 . . ?
C6* C5* H5* 120.0 . . ?
C4* C5* H5* 120.0 . . ?
C5* C6* C7* 120.0 . . ?
C5* C6* H6* 120.0 . . ?
C7* C6* H6* 120.0 . . ?
C6* C7* C2* 120.00(5) . . ?
C6* C7* H7* 120.0 . . ?
C2* C7* H7* 120.0 . . ?

_refine_diff_density_max         2.727
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_famnh
_database_code_depnum_ccdc_archive 'CCDC 1471996'
_audit_update_record             
;
2016-07-12 deposited with the CCDC.
2016-10-13 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         'C37 H38 N3 P'
_chemical_formula_sum            'C37 H38 N3 P'
_chemical_formula_weight         555.67

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'
P P 0.1023 0.0942 '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                   8.98190(10)
_cell_length_b                   29.7023(3)
_cell_length_c                   11.56080(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.1000(10)
_cell_angle_gamma                90
_cell_volume                     3066.76(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19521
_cell_measurement_theta_min      3.0273
_cell_measurement_theta_max      32.4662

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.120
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.974
_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            63275
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.033
_diffrn_reflns_theta_max         30.000
_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             8945
_reflns_number_gt                7661
_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       'CrysAlis PRO'
_computing_cell_refinement       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_structure_solution    SHELXT-2014/4
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0485P)²+1.2615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8945
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1031
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
P1 P 1.10254(3) 0.09187(2) 0.21716(2) 0.01381(7) Uani 1 1 d . . . . .
N1 N 1.00041(10) 0.05397(3) 0.15320(8) 0.01612(17) Uani 1 1 d . . . . .
N2 N 0.89631(10) 0.12526(3) 0.00455(8) 0.01710(18) Uani 1 1 d . . . . .
H2 H 0.8926(18) 0.0976(6) 0.0315(14) 0.029(4) Uiso 1 1 d . . . . .
N3 N 0.73197(10) 0.18117(3) -0.09021(8) 0.01717(18) Uani 1 1 d . . . . .
C1 C 0.95345(11) 0.01354(3) 0.19967(9) 0.01520(19) Uani 1 1 d . . . . .
C2 C 0.98433(13) -0.00002(4) 0.31647(10) 0.0188(2) Uani 1 1 d . . . . .
H2A H 1.0409 0.0192 0.3702 0.023 Uiso 1 1 calc R U . . .
C3 C 0.93313(14) -0.04126(4) 0.35455(10) 0.0225(2) Uani 1 1 d . . . . .
H3A H 0.9561 -0.0498 0.4336 0.027 Uiso 1 1 calc R U . . .
C4 C 0.84874(14) -0.06998(4) 0.27817(11) 0.0227(2) Uani 1 1 d . . . . .
H4A H 0.8128 -0.0978 0.3047 0.027 Uiso 1 1 calc R U . . .
C5 C 0.81788(12) -0.05716(4) 0.16191(10) 0.0192(2) Uani 1 1 d . . . . .
H5A H 0.7610 -0.0765 0.1088 0.023 Uiso 1 1 calc R U . . .
C6 C 0.86961(12) -0.01626(3) 0.12320(10) 0.01640(19) Uani 1 1 d . . . . .
H6A H 0.8480 -0.0082 0.0436 0.020 Uiso 1 1 calc R U . . .
C7 C 1.28051(12) 0.07278(4) 0.29070(9) 0.0165(2) Uani 1 1 d . . . . .
C8 C 1.32511(13) 0.08069(4) 0.40874(10) 0.0215(2) Uani 1 1 d . . . . .
H8A H 1.2627 0.0977 0.4538 0.026 Uiso 1 1 calc R U . . .
C9 C 1.46110(14) 0.06364(4) 0.46034(11) 0.0260(2) Uani 1 1 d . . . . .
H9A H 1.4906 0.0688 0.5406 0.031 Uiso 1 1 calc R U . . .
C10 C 1.55353(13) 0.03906(4) 0.39458(12) 0.0265(3) Uani 1 1 d . . . . .
H10A H 1.6463 0.0277 0.4299 0.032 Uiso 1 1 calc R U . . .
C11 C 1.51055(13) 0.03107(4) 0.27716(12) 0.0249(2) Uani 1 1 d . . . . .
H11A H 1.5741 0.0144 0.2323 0.030 Uiso 1 1 calc R U . . .
C12 C 1.37402(13) 0.04753(4) 0.22542(10) 0.0205(2) Uani 1 1 d . . . . .
H12A H 1.3441 0.0416 0.1456 0.025 Uiso 1 1 calc R U . . .
C13 C 1.01346(12) 0.12513(4) 0.32194(9) 0.01642(19) Uani 1 1 d . . . . .
C14 C 1.07596(13) 0.16573(4) 0.36490(11) 0.0250(2) Uani 1 1 d . . . . .
H14A H 1.1697 0.1754 0.3427 0.030 Uiso 1 1 calc R U . . .
C15 C 1.00143(15) 0.19215(5) 0.44012(12) 0.0299(3) Uani 1 1 d . . . . .
H15A H 1.0447 0.2196 0.4696 0.036 Uiso 1 1 calc R U . . .
C16 C 0.86372(15) 0.17830(5) 0.47189(11) 0.0267(3) Uani 1 1 d . . . . .
H16A H 0.8124 0.1964 0.5225 0.032 Uiso 1 1 calc R U . . .
C17 C 0.80091(14) 0.13795(4) 0.42965(11) 0.0248(2) Uani 1 1 d . . . . .
H17A H 0.7070 0.1285 0.4519 0.030 Uiso 1 1 calc R U . . .
C18 C 0.87542(13) 0.11130(4) 0.35469(10) 0.0199(2) Uani 1 1 d . . . . .
H18A H 0.8322 0.0838 0.3260 0.024 Uiso 1 1 calc R U . . .
C19 C 1.14882(12) 0.13049(3) 0.10533(9) 0.01503(19) Uani 1 1 d . . . . .
C20 C 1.29424(12) 0.14824(4) 0.10935(10) 0.0182(2) Uani 1 1 d . . . . .
H20A H 1.3663 0.1405 0.1724 0.022 Uiso 1 1 calc R U . . .
C21 C 1.33492(13) 0.17691(4) 0.02298(11) 0.0215(2) Uani 1 1 d . . . . .
H21A H 1.4328 0.1894 0.0282 0.026 Uiso 1 1 calc R U . . .
C22 C 1.23083(13) 0.18710(4) -0.07098(11) 0.0218(2) Uani 1 1 d . . . . .
H22A H 1.2584 0.2062 -0.1310 0.026 Uiso 1 1 calc R U . . .
C23 C 1.08697(13) 0.16960(4) -0.07787(10) 0.0183(2) Uani 1 1 d . . . . .
H23A H 1.0182 0.1760 -0.1441 0.022 Uiso 1 1 calc R U . . .
C24 C 1.04170(12) 0.14265(3) 0.01142(9) 0.01538(19) Uani 1 1 d . . . . .
C25 C 0.77006(12) 0.14027(4) -0.06588(9) 0.01546(19) Uani 1 1 d . . . . .
C26 C 0.66906(12) 0.10192(4) -0.11693(10) 0.0168(2) Uani 1 1 d . . . . .
C27 C 0.60639(13) 0.07569(4) -0.01765(11) 0.0234(2) Uani 1 1 d . . . . .
H27A H 0.5476 0.0961 0.0263 0.035 Uiso 1 1 calc R U . . .
H27B H 0.6895 0.0632 0.0343 0.035 Uiso 1 1 calc R U . . .
H27C H 0.5422 0.0512 -0.0505 0.035 Uiso 1 1 calc R U . . .
C28 C 0.76260(14) 0.07043(4) -0.18637(12) 0.0267(3) Uani 1 1 d . . . . .
H28A H 0.8089 0.0879 -0.2449 0.040 Uiso 1 1 calc R U . . .
H28B H 0.6976 0.0472 -0.2251 0.040 Uiso 1 1 calc R U . . .
H28C H 0.8409 0.0561 -0.1334 0.040 Uiso 1 1 calc R U . . .
C29 C 0.53911(13) 0.12049(4) -0.19975(10) 0.0215(2) Uani 1 1 d . . . . .
H29A H 0.5789 0.1371 -0.2629 0.032 Uiso 1 1 calc R U . . .
H29B H 0.4784 0.1407 -0.1570 0.032 Uiso 1 1 calc R U . . .
H29C H 0.4769 0.0955 -0.2324 0.032 Uiso 1 1 calc R U . . .
C30 C 0.81136(12) 0.21963(4) -0.04540(9) 0.0166(2) Uani 1 1 d . . . . .
C31 C 0.86572(12) 0.24912(4) -0.12690(10) 0.0178(2) Uani 1 1 d . . . . .
C32 C 0.94314(13) 0.28775(4) -0.08750(11) 0.0212(2) Uani 1 1 d . . . . .
H32A H 0.9835 0.3071 -0.1418 0.025 Uiso 1 1 calc R U . . .
C33 C 0.96210(14) 0.29840(4) 0.03041(11) 0.0254(2) Uani 1 1 d . . . . .
H33A H 1.0162 0.3246 0.0566 0.030 Uiso 1 1 calc R U . . .
C34 C 0.90135(14) 0.27046(4) 0.10939(11) 0.0237(2) Uani 1 1 d . . . . .
H34A H 0.9121 0.2783 0.1895 0.028 Uiso 1 1 calc R U . . .
C35 C 0.82460(12) 0.23101(4) 0.07374(10) 0.0189(2) Uani 1 1 d . . . . .
C36 C 0.84001(14) 0.23878(4) -0.25518(10) 0.0233(2) Uani 1 1 d . . . . .
H36A H 0.9060 0.2576 -0.2972 0.035 Uiso 1 1 calc R U . . .
H36B H 0.7354 0.2451 -0.2837 0.035 Uiso 1 1 calc R U . . .
H36C H 0.8619 0.2070 -0.2680 0.035 Uiso 1 1 calc R U . . .
C37 C 0.75468(14) 0.20251(4) 0.16126(10) 0.0244(2) Uani 1 1 d . . . . .
H37A H 0.7462 0.2202 0.2318 0.037 Uiso 1 1 calc R U . . .
H37B H 0.8175 0.1760 0.1807 0.037 Uiso 1 1 calc R U . . .
H37C H 0.6549 0.1928 0.1282 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
P1 N1 1.5848(9) . ?
P1 C19 1.8095(11) . ?
P1 C13 1.8138(11) . ?
P1 C7 1.8195(11) . ?
N1 C1 1.3988(13) . ?
N2 C25 1.3970(14) . ?
N2 C24 1.3987(14) . ?
N3 C25 1.2851(13) . ?
N3 C30 1.4153(14) . ?
C1 C2 1.4081(15) . ?
C1 C6 1.4110(15) . ?
C2 C3 1.3958(15) . ?
C3 C4 1.3928(17) . ?
C4 C5 1.3962(17) . ?
C5 C6 1.3913(15) . ?
C7 C8 1.4006(16) . ?
C7 C12 1.4044(15) . ?
C8 C9 1.3962(17) . ?
C9 C10 1.3910(19) . ?
C10 C11 1.3916(19) . ?
C11 C12 1.3945(16) . ?
C13 C18 1.3961(15) . ?
C13 C14 1.3988(15) . ?
C14 C15 1.3941(17) . ?
C15 C16 1.3895(18) . ?
C16 C17 1.3910(18) . ?
C17 C18 1.3960(16) . ?
C19 C20 1.4047(15) . ?
C19 C24 1.4187(15) . ?
C20 C21 1.3903(16) . ?
C21 C22 1.3892(18) . ?
C22 C23 1.3872(16) . ?
C23 C24 1.4004(15) . ?
C25 C26 1.5348(15) . ?
C26 C29 1.5316(15) . ?
C26 C28 1.5390(15) . ?
C26 C27 1.5421(16) . ?
C30 C35 1.4109(15) . ?
C30 C31 1.4110(15) . ?
C31 C32 1.3930(16) . ?
C31 C36 1.5081(16) . ?
C32 C33 1.3921(17) . ?
C33 C34 1.3879(18) . ?
C34 C35 1.3992(16) . ?
C35 C37 1.5065(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C19 106.41(5) . . ?
N1 P1 C13 115.09(5) . . ?
C19 P1 C13 106.44(5) . . ?
N1 P1 C7 115.65(5) . . ?
C19 P1 C7 105.92(5) . . ?
C13 P1 C7 106.60(5) . . ?
C1 N1 P1 127.87(8) . . ?
C25 N2 C24 127.61(9) . . ?
C25 N3 C30 124.80(9) . . ?
N1 C1 C2 125.25(10) . . ?
N1 C1 C6 117.42(10) . . ?
C2 C1 C6 117.32(10) . . ?
C3 C2 C1 121.03(10) . . ?
C4 C3 C2 120.86(11) . . ?
C3 C4 C5 118.83(10) . . ?
C6 C5 C4 120.59(10) . . ?
C5 C6 C1 121.36(10) . . ?
C8 C7 C12 119.19(10) . . ?
C8 C7 P1 123.31(8) . . ?
C12 C7 P1 117.47(8) . . ?
C9 C8 C7 120.14(11) . . ?
C10 C9 C8 120.18(12) . . ?
C9 C10 C11 120.19(11) . . ?
C10 C11 C12 119.92(11) . . ?
C11 C12 C7 120.37(11) . . ?
C18 C13 C14 119.47(10) . . ?
C18 C13 P1 119.23(8) . . ?
C14 C13 P1 121.19(8) . . ?
C15 C14 C13 120.36(11) . . ?
C16 C15 C14 119.88(11) . . ?
C15 C16 C17 120.10(11) . . ?
C16 C17 C18 120.21(11) . . ?
C17 C18 C13 119.97(11) . . ?
C20 C19 C24 118.84(10) . . ?
C20 C19 P1 119.84(8) . . ?
C24 C19 P1 121.30(8) . . ?
C21 C20 C19 121.36(11) . . ?
C22 C21 C20 119.25(10) . . ?
C23 C22 C21 120.57(10) . . ?
C22 C23 C24 120.90(11) . . ?
N2 C24 C23 120.78(10) . . ?
N2 C24 C19 120.17(9) . . ?
C23 C24 C19 118.89(10) . . ?
N3 C25 N2 127.60(10) . . ?
N3 C25 C26 119.00(9) . . ?
N2 C25 C26 113.40(9) . . ?
C29 C26 C25 110.68(9) . . ?
C29 C26 C28 108.34(10) . . ?
C25 C26 C28 108.57(9) . . ?
C29 C26 C27 109.45(9) . . ?
C25 C26 C27 109.65(9) . . ?
C28 C26 C27 110.12(10) . . ?
C35 C30 C31 120.26(10) . . ?
C35 C30 N3 122.52(10) . . ?
C31 C30 N3 116.95(9) . . ?
C32 C31 C30 119.28(10) . . ?
C32 C31 C36 120.55(10) . . ?
C30 C31 C36 120.17(10) . . ?
C33 C32 C31 120.82(11) . . ?
C34 C33 C32 119.50(11) . . ?
C33 C34 C35 121.53(11) . . ?
C34 C35 C30 118.42(11) . . ?
C34 C35 C37 120.01(10) . . ?
C30 C35 C37 121.55(10) . . ?

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_yamppn
_database_code_depnum_ccdc_archive 'CCDC 1471997'
_audit_update_record             
;
2016-07-12 deposited with the CCDC.
2016-10-13 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         'C45 H59 N3 P Si2 Y, C7 H8'
_chemical_formula_sum            'C52 H67 N3 P Si2 Y'
_chemical_formula_weight         910.14

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'
Y Y -2.7962 3.5667 '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'

_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                   11.5972(3)
_cell_length_b                   23.2241(5)
_cell_length_c                   18.9698(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.183(2)
_cell_angle_gamma                90
_cell_volume                     5109.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14239
_cell_measurement_theta_min      3.6130
_cell_measurement_theta_max      30.6580

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.255
_shelx_estimated_absorpt_T_min   0.634
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.664
_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            106907
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.906
_diffrn_reflns_theta_max         30.000
_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             14901
_reflns_number_gt                11047
_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       'CrysAlis PRO'
_computing_cell_refinement       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_structure_solution    SHELXT-2014/4
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0653P)²+0.6970P] 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         14901
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Y1 Y 0.79432(2) 0.70813(2) 0.33476(2) 0.01539(6) Uani 1 1 d . . . . .
P1 P 0.70353(5) 0.57915(2) 0.41274(3) 0.01762(11) Uani 1 1 d . . . . .
Si1 Si 0.64977(6) 0.70771(3) 0.15146(3) 0.02280(13) Uani 1 1 d . . . . .
Si2 Si 1.08355(5) 0.76866(3) 0.31719(3) 0.02225(13) Uani 1 1 d . . . . .
N1 N 0.70400(15) 0.78855(7) 0.39404(9) 0.0175(3) Uani 1 1 d . . . . .
N2 N 0.63655(15) 0.70055(7) 0.41255(10) 0.0188(4) Uani 1 1 d . . . . .
N3 N 0.78908(15) 0.60863(7) 0.35658(10) 0.0196(4) Uani 1 1 d . . . . .
C1 C 0.63245(18) 0.75744(9) 0.43200(11) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.5675(2) 0.77805(9) 0.49882(12) 0.0226(5) Uani 1 1 d . . . . .
C3 C 0.4808(2) 0.82619(10) 0.48326(13) 0.0299(5) Uani 1 1 d . . . . .
H3A H 0.4434 0.8380 0.5272 0.045 Uiso 1 1 calc R U . . .
H3B H 0.4224 0.8122 0.4500 0.045 Uiso 1 1 calc R U . . .
H3C H 0.5212 0.8592 0.4626 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6598(2) 0.80176(12) 0.54992(13) 0.0342(6) Uani 1 1 d . . . . .
H4A H 0.6230 0.8135 0.5941 0.051 Uiso 1 1 calc R U . . .
H4B H 0.6979 0.8351 0.5285 0.051 Uiso 1 1 calc R U . . .
H4C H 0.7171 0.7718 0.5596 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5069(2) 0.72893(10) 0.53808(13) 0.0313(5) Uani 1 1 d . . . . .
H5A H 0.4802 0.7428 0.5840 0.047 Uiso 1 1 calc R U . . .
H5B H 0.5611 0.6970 0.5450 0.047 Uiso 1 1 calc R U . . .
H5C H 0.4408 0.7156 0.5103 0.047 Uiso 1 1 calc R U . . .
C6 C 0.71890(19) 0.84956(9) 0.39489(12) 0.0211(4) Uani 1 1 d . . . . .
C7 C 0.8127(2) 0.87601(10) 0.42880(12) 0.0268(5) Uani 1 1 d . . . . .
C8 C 0.8270(3) 0.93510(11) 0.42066(16) 0.0425(7) Uani 1 1 d . . . . .
H8A H 0.8894 0.9536 0.4440 0.051 Uiso 1 1 calc R U . . .
C9 C 0.7536(3) 0.96744(11) 0.38003(17) 0.0492(8) Uani 1 1 d . . . . .
H9A H 0.7642 1.0079 0.3764 0.059 Uiso 1 1 calc R U . . .
C10 C 0.6645(3) 0.94104(10) 0.34448(15) 0.0393(7) Uani 1 1 d . . . . .
H10A H 0.6147 0.9635 0.3156 0.047 Uiso 1 1 calc R U . . .
C11 C 0.6463(2) 0.88220(10) 0.35014(12) 0.0273(5) Uani 1 1 d . . . . .
C12 C 0.8992(2) 0.84283(11) 0.47225(14) 0.0326(6) Uani 1 1 d . . . . .
H12A H 0.9011 0.8584 0.5203 0.049 Uiso 1 1 calc R U . . .
H12B H 0.9757 0.8464 0.4510 0.049 Uiso 1 1 calc R U . . .
H12C H 0.8769 0.8022 0.4737 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5527(2) 0.85412(12) 0.30694(14) 0.0360(6) Uani 1 1 d . . . . .
H13A H 0.5165 0.8830 0.2763 0.054 Uiso 1 1 calc R U . . .
H13B H 0.4946 0.8377 0.3384 0.054 Uiso 1 1 calc R U . . .
H13C H 0.5862 0.8235 0.2779 0.054 Uiso 1 1 calc R U . . .
C14 C 0.54223(18) 0.66532(9) 0.40162(11) 0.0188(4) Uani 1 1 d . . . . .
C15 C 0.4305(2) 0.68554(10) 0.38632(12) 0.0255(5) Uani 1 1 d . . . . .
H15A H 0.4163 0.7258 0.3859 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3413(2) 0.64809(11) 0.37195(13) 0.0287(5) Uani 1 1 d . . . . .
H16A H 0.2664 0.6630 0.3630 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3591(2) 0.58910(11) 0.37038(13) 0.0289(5) Uani 1 1 d . . . . .
H17A H 0.2968 0.5636 0.3609 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4690(2) 0.56773(10) 0.38286(12) 0.0248(5) Uani 1 1 d . . . . .
H18A H 0.4824 0.5274 0.3808 0.030 Uiso 1 1 calc R U . . .
C19 C 0.56038(18) 0.60511(9) 0.39845(11) 0.0192(4) Uani 1 1 d . . . . .
C20 C 0.69972(19) 0.50239(9) 0.40145(11) 0.0206(4) Uani 1 1 d . . . . .
C21 C 0.6914(2) 0.48134(10) 0.33226(12) 0.0253(5) Uani 1 1 d . . . . .
H21A H 0.6896 0.5075 0.2937 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6858(2) 0.42283(10) 0.31999(13) 0.0303(5) Uani 1 1 d . . . . .
H22A H 0.6805 0.4088 0.2730 0.036 Uiso 1 1 calc R U . . .
C23 C 0.6879(2) 0.38470(10) 0.37554(13) 0.0335(6) Uani 1 1 d . . . . .
H23A H 0.6831 0.3445 0.3668 0.040 Uiso 1 1 calc R U . . .
C24 C 0.6971(3) 0.40474(10) 0.44423(14) 0.0365(6) Uani 1 1 d . . . . .
H24A H 0.6988 0.3783 0.4824 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7037(2) 0.46356(9) 0.45701(12) 0.0275(5) Uani 1 1 d . . . . .
H25A H 0.7111 0.4773 0.5040 0.033 Uiso 1 1 calc R U . . .
C26 C 0.7380(2) 0.59492(9) 0.50393(11) 0.0210(4) Uani 1 1 d . . . . .
C27 C 0.6583(2) 0.58145(10) 0.55646(12) 0.0262(5) Uani 1 1 d . . . . .
H27A H 0.5874 0.5634 0.5444 0.031 Uiso 1 1 calc R U . . .
C28 C 0.6828(3) 0.59451(11) 0.62662(13) 0.0368(6) Uani 1 1 d . . . . .
H28A H 0.6295 0.5846 0.6626 0.044 Uiso 1 1 calc R U . . .
C29 C 0.7847(3) 0.62185(12) 0.64377(14) 0.0426(7) Uani 1 1 d . . . . .
H29A H 0.8011 0.6310 0.6916 0.051 Uiso 1 1 calc R U . . .
C30 C 0.8630(3) 0.63599(12) 0.59176(15) 0.0423(7) Uani 1 1 d . . . . .
H30A H 0.9327 0.6551 0.6039 0.051 Uiso 1 1 calc R U . . .
C31 C 0.8403(2) 0.62239(10) 0.52178(13) 0.0305(5) Uani 1 1 d . . . . .
H31A H 0.8946 0.6319 0.4862 0.037 Uiso 1 1 calc R U . . .
C32 C 0.88918(18) 0.57997(9) 0.33092(12) 0.0209(4) Uani 1 1 d . . . . .
C33 C 0.9209(2) 0.59018(10) 0.26148(12) 0.0258(5) Uani 1 1 d . . . . .
H33A H 0.8737 0.6140 0.2326 0.031 Uiso 1 1 calc R U . . .
C34 C 1.0204(2) 0.56614(11) 0.23372(15) 0.0346(6) Uani 1 1 d . . . . .
H34A H 1.0420 0.5745 0.1866 0.042 Uiso 1 1 calc R U . . .
C35 C 1.0884(2) 0.52999(12) 0.27442(16) 0.0377(6) Uani 1 1 d . . . . .
H35A H 1.1562 0.5132 0.2553 0.045 Uiso 1 1 calc R U . . .
C36 C 1.0565(2) 0.51864(11) 0.34327(16) 0.0347(6) Uani 1 1 d . . . . .
H36A H 1.1019 0.4933 0.3712 0.042 Uiso 1 1 calc R U . . .
C37 C 0.9589(2) 0.54387(10) 0.37184(13) 0.0265(5) Uani 1 1 d . . . . .
H37A H 0.9392 0.5366 0.4196 0.032 Uiso 1 1 calc R U . . .
C38 C 0.76158(19) 0.73213(10) 0.21359(11) 0.0221(4) Uani 1 1 d . . . . .
H38A H 0.7555 0.7746 0.2131 0.027 Uiso 1 1 calc R U . . .
H38B H 0.8353 0.7231 0.1899 0.027 Uiso 1 1 calc R U . . .
C39 C 0.5022(2) 0.71543(13) 0.19016(15) 0.0390(6) Uani 1 1 d . . . . .
H39A H 0.4966 0.6918 0.2328 0.058 Uiso 1 1 calc R U . . .
H39B H 0.4445 0.7027 0.1557 0.058 Uiso 1 1 calc R U . . .
H39C H 0.4884 0.7559 0.2022 0.058 Uiso 1 1 calc R U . . .
C40 C 0.6734(3) 0.63059(12) 0.12843(17) 0.0438(7) Uani 1 1 d . . . . .
H40A H 0.6684 0.6070 0.1712 0.066 Uiso 1 1 calc R U . . .
H40B H 0.7499 0.6260 0.1074 0.066 Uiso 1 1 calc R U . . .
H40C H 0.6143 0.6182 0.0947 0.066 Uiso 1 1 calc R U . . .
C41 C 0.6470(3) 0.74888(14) 0.06622(14) 0.0429(7) Uani 1 1 d . . . . .
H41A H 0.6273 0.7892 0.0756 0.064 Uiso 1 1 calc R U . . .
H41B H 0.5891 0.7320 0.0346 0.064 Uiso 1 1 calc R U . . .
H41C H 0.7231 0.7469 0.0440 0.064 Uiso 1 1 calc R U . . .
C42 C 0.99293(19) 0.71960(9) 0.36866(12) 0.0213(4) Uani 1 1 d . . . . .
H42A H 0.9945 0.7328 0.4183 0.026 Uiso 1 1 calc R U . . .
H42B H 1.0295 0.6811 0.3676 0.026 Uiso 1 1 calc R U . . .
C43 C 0.9999(2) 0.83141(11) 0.28117(13) 0.0316(5) Uani 1 1 d . . . . .
H43A H 0.9423 0.8175 0.2473 0.047 Uiso 1 1 calc R U . . .
H43B H 1.0528 0.8580 0.2575 0.047 Uiso 1 1 calc R U . . .
H43C H 0.9611 0.8514 0.3199 0.047 Uiso 1 1 calc R U . . .
C44 C 1.2066(2) 0.80058(11) 0.36884(15) 0.0331(6) Uani 1 1 d . . . . .
H44A H 1.1763 0.8273 0.4042 0.050 Uiso 1 1 calc R U . . .
H44B H 1.2580 0.8213 0.3368 0.050 Uiso 1 1 calc R U . . .
H44C H 1.2495 0.7697 0.3925 0.050 Uiso 1 1 calc R U . . .
C45 C 1.1426(3) 0.73007(13) 0.23889(14) 0.0394(6) Uani 1 1 d . . . . .
H45A H 1.0797 0.7108 0.2137 0.059 Uiso 1 1 calc R U . . .
H45B H 1.1992 0.7014 0.2545 0.059 Uiso 1 1 calc R U . . .
H45C H 1.1800 0.7578 0.2074 0.059 Uiso 1 1 calc R U . . .
C1S C 0.2639(2) 0.48957(10) 0.10184(12) 0.0760(13) Uani 1 1 d G . . . .
C2S C 0.2454(2) 0.54864(11) 0.10508(12) 0.0625(10) Uani 1 1 d G . . . .
H2SA H 0.1862 0.5658 0.0775 0.075 Uiso 1 1 calc R U . . .
C3S C 0.3137(2) 0.58267(8) 0.14871(13) 0.0613(9) Uani 1 1 d G . . . .
H3SA H 0.3011 0.6230 0.1509 0.074 Uiso 1 1 calc R U . . .
C4S C 0.4004(2) 0.55763(10) 0.18911(12) 0.0656(10) Uani 1 1 d G . . . .
H4SA H 0.4471 0.5809 0.2189 0.079 Uiso 1 1 calc R U . . .
C5S C 0.4189(2) 0.49856(11) 0.18587(13) 0.0744(12) Uani 1 1 d G . . . .
H5SA H 0.4782 0.4814 0.2135 0.089 Uiso 1 1 calc R U . . .
C6S C 0.3507(3) 0.46452(8) 0.14223(14) 0.0701(11) Uani 1 1 d G . . . .
H6SA H 0.3633 0.4241 0.1400 0.084 Uiso 1 1 calc R U . . .
C7S C 0.1819(5) 0.4551(2) 0.0553(3) 0.1064(19) Uani 1 1 d . . . . .
H7SA H 0.1328 0.4815 0.0284 0.160 Uiso 1 1 calc R U . . .
H7SB H 0.1335 0.4304 0.0849 0.160 Uiso 1 1 calc R U . . .
H7SC H 0.2265 0.4311 0.0228 0.160 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 2.3484(17) . ?
Y1 N2 2.3609(18) . ?
Y1 C38 2.394(2) . ?
Y1 C42 2.404(2) . ?
Y1 N1 2.4203(17) . ?
Y1 C1 2.874(2) . ?
P1 N3 1.6108(18) . ?
P1 C19 1.786(2) . ?
P1 C20 1.796(2) . ?
P1 C26 1.811(2) . ?
Si1 C38 1.839(2) . ?
Si1 C40 1.864(3) . ?
Si1 C39 1.873(3) . ?
Si1 C41 1.879(3) . ?
Si2 C42 1.834(2) . ?
Si2 C45 1.867(3) . ?
Si2 C43 1.878(3) . ?
Si2 C44 1.880(2) . ?
N1 C1 1.316(3) . ?
N1 C6 1.427(3) . ?
N2 C1 1.373(3) . ?
N2 C14 1.381(3) . ?
N3 C32 1.425(3) . ?
C1 C2 1.552(3) . ?
C2 C3 1.532(3) . ?
C2 C5 1.534(3) . ?
C2 C4 1.543(3) . ?
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 1.404(3) . ?
C6 C11 1.414(3) . ?
C7 C8 1.391(3) . ?
C7 C12 1.508(4) . ?
C8 C9 1.370(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.376(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H10A 0.9500 . ?
C11 C13 1.507(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.408(3) . ?
C14 C19 1.415(3) . ?
C15 C16 1.378(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.401(3) . ?
C18 H18A 0.9500 . ?
C20 C25 1.388(3) . ?
C20 C21 1.404(3) . ?
C21 C22 1.380(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.377(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.387(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.390(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C31 1.388(3) . ?
C26 C27 1.397(3) . ?
C27 C28 1.394(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.379(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.383(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.389(4) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.389(3) . ?
C32 C37 1.398(3) . ?
C33 C34 1.388(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.385(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.384(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.387(3) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.523(5) . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Y1 N2 78.22(6) . . ?
N3 Y1 C38 113.22(7) . . ?
N2 Y1 C38 119.77(7) . . ?
N3 Y1 C42 95.00(7) . . ?
N2 Y1 C42 125.79(7) . . ?
C38 Y1 C42 112.33(8) . . ?
N3 Y1 N1 131.75(6) . . ?
N2 Y1 N1 55.23(6) . . ?
C38 Y1 N1 101.47(7) . . ?
C42 Y1 N1 101.88(7) . . ?
N3 Y1 C1 105.16(6) . . ?
N2 Y1 C1 28.29(6) . . ?
C38 Y1 C1 114.93(7) . . ?
C42 Y1 C1 114.29(7) . . ?
N1 Y1 C1 27.10(6) . . ?
N3 P1 C19 109.29(10) . . ?
N3 P1 C20 110.98(10) . . ?
C19 P1 C20 107.12(10) . . ?
N3 P1 C26 114.28(10) . . ?
C19 P1 C26 106.19(10) . . ?
C20 P1 C26 108.65(10) . . ?
C38 Si1 C40 110.03(12) . . ?
C38 Si1 C39 111.25(12) . . ?
C40 Si1 C39 108.61(14) . . ?
C38 Si1 C41 113.88(12) . . ?
C40 Si1 C41 106.83(15) . . ?
C39 Si1 C41 105.99(14) . . ?
C42 Si2 C45 109.74(12) . . ?
C42 Si2 C43 112.32(11) . . ?
C45 Si2 C43 105.88(13) . . ?
C42 Si2 C44 113.74(11) . . ?
C45 Si2 C44 108.91(13) . . ?
C43 Si2 C44 105.88(12) . . ?
C1 N1 C6 127.96(18) . . ?
C1 N1 Y1 96.03(12) . . ?
C6 N1 Y1 135.94(14) . . ?
C1 N2 C14 125.63(18) . . ?
C1 N2 Y1 97.11(12) . . ?
C14 N2 Y1 124.43(14) . . ?
C32 N3 P1 122.10(15) . . ?
C32 N3 Y1 112.20(13) . . ?
P1 N3 Y1 123.45(9) . . ?
N1 C1 N2 111.03(18) . . ?
N1 C1 C2 125.85(19) . . ?
N2 C1 C2 122.26(18) . . ?
N1 C1 Y1 56.87(11) . . ?
N2 C1 Y1 54.60(10) . . ?
C2 C1 Y1 165.15(14) . . ?
C3 C2 C5 109.6(2) . . ?
C3 C2 C4 108.3(2) . . ?
C5 C2 C4 106.2(2) . . ?
C3 C2 C1 112.80(18) . . ?
C5 C2 C1 113.04(18) . . ?
C4 C2 C1 106.61(19) . . ?
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 . . ?
C7 C6 C11 120.0(2) . . ?
C7 C6 N1 122.2(2) . . ?
C11 C6 N1 117.0(2) . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 C12 119.1(2) . . ?
C6 C7 C12 122.7(2) . . ?
C9 C8 C7 122.0(3) . . ?
C9 C8 H8A 119.0 . . ?
C7 C8 H8A 119.0 . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C10 C11 C6 119.0(2) . . ?
C10 C11 C13 119.6(2) . . ?
C6 C11 C13 121.4(2) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 124.2(2) . . ?
N2 C14 C19 118.29(19) . . ?
C15 C14 C19 117.2(2) . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C15 C16 C17 121.1(2) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C16 C17 C18 119.1(2) . . ?
C16 C17 H17A 120.5 . . ?
C18 C17 H17A 120.5 . . ?
C17 C18 C19 120.6(2) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C14 120.6(2) . . ?
C18 C19 P1 121.68(17) . . ?
C14 C19 P1 117.73(16) . . ?
C25 C20 C21 119.1(2) . . ?
C25 C20 P1 123.62(17) . . ?
C21 C20 P1 117.31(16) . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C20 C25 C24 120.3(2) . . ?
C20 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C31 C26 C27 119.7(2) . . ?
C31 C26 P1 120.77(18) . . ?
C27 C26 P1 119.44(17) . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30A 119.8 . . ?
C31 C30 H30A 119.8 . . ?
C26 C31 C30 119.8(3) . . ?
C26 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C33 C32 C37 118.4(2) . . ?
C33 C32 N3 117.5(2) . . ?
C37 C32 N3 124.1(2) . . ?
C34 C33 C32 120.9(2) . . ?
C34 C33 H33A 119.5 . . ?
C32 C33 H33A 119.5 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C36 C35 C34 119.2(2) . . ?
C36 C35 H35A 120.4 . . ?
C34 C35 H35A 120.4 . . ?
C35 C36 C37 120.6(2) . . ?
C35 C36 H36A 119.7 . . ?
C37 C36 H36A 119.7 . . ?
C36 C37 C32 120.5(2) . . ?
C36 C37 H37A 119.7 . . ?
C32 C37 H37A 119.7 . . ?
Si1 C38 Y1 130.75(11) . . ?
Si1 C38 H38A 104.6 . . ?
Y1 C38 H38A 104.6 . . ?
Si1 C38 H38B 104.6 . . ?
Y1 C38 H38B 104.6 . . ?
H38A C38 H38B 105.7 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 Y1 118.47(11) . . ?
Si2 C42 H42A 107.7 . . ?
Y1 C42 H42A 107.7 . . ?
Si2 C42 H42B 107.7 . . ?
Y1 C42 H42B 107.7 . . ?
H42A C42 H42B 107.1 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 116.7(3) . . ?
C6S C1S C7S 123.3(3) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?

_refine_diff_density_max         1.024
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.083

