# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_1_ph13003_0m
_audit_creation_date             2014-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H66 N3 P2 Si2 Y'
_chemical_formula_sum            'C54 H66 N3 P2 Si2 Y'
_chemical_formula_weight         964.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7370(7)
_cell_length_b                   12.1842(9)
_cell_length_c                   24.1371(18)
_cell_angle_alpha                84.8276(9)
_cell_angle_beta                 78.9662(9)
_cell_angle_gamma                69.6098(9)
_cell_volume                     2633.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.477
_cell_measurement_theta_min      2.361
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0309 after correction.
The Ratio of minimum to maximum transmission is 0.7727.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25832
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.720
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8315
_reflns_number_total             9252
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9252
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+2.8591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          
;One of the isopropyl groups is disorderd in two positions which can be 
refined with the occupation ratio of 61:39. In addition, the vibrant 
nature of the diphenyl phosphine moieties leads to large and irregular 
thermal ellipsoids and induces some uncertainties to the model 
(some C and G level alerts in CheckCIF).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C45A, C45B}
3. Restrained distances
 C33-C32 = C34-C33 = C35-C34 = C36-C35
 1.39 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C23) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.01
Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27)
\\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.01
Uanis(C44A) \\sim Ueq, Uanis(C46B) \\sim Ueq, Uanis(C44B) \\sim Ueq,
Uanis(C46A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C50) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.01
Uanis(C45A) = Uanis(C45B)
5. Others
 Sof(C44B)=Sof(H44B)=Sof(C45B)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46B)=
 Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(1)
 Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46A)=
 Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C23(H23), C44A(H44A), C44B(H44B)
6.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C51(H51A,H51B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C39(H39), C40(H40), C42(H42), C43(H43)
6.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C45A(H45A,H45B,H45C), C46A(H46A,H46B,H46C), C50(H50A,H50B,H50C), C45B(H45D,
 H45E,H45F), C46B(H46D,H46E,H46F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.45604(3) 0.45774(2) 0.25097(2) 0.02657(8) Uani 1 1 d . . . . .
P1 P 0.53029(8) 0.70525(6) 0.18383(3) 0.02896(16) Uani 1 1 d . . . . .
P2 P 0.18827(8) 0.60470(6) 0.36507(3) 0.03090(16) Uani 1 1 d . . . . .
Si1 Si 0.77329(11) 0.18494(8) 0.28820(5) 0.0562(3) Uani 1 1 d . . . . .
Si2 Si 0.36989(9) 0.25658(7) 0.15385(4) 0.03849(19) Uani 1 1 d . . . . .
N2 N 0.5575(2) 0.56833(18) 0.17931(9) 0.0302(5) Uani 1 1 d . . . . .
N1 N 0.3560(2) 0.65627(18) 0.27389(9) 0.0290(5) Uani 1 1 d . . . . .
N3 N 0.2856(3) 0.47835(18) 0.33920(10) 0.0357(5) Uani 1 1 d . . . . .
C1 C 0.4025(3) 0.7443(2) 0.24777(11) 0.0294(6) Uani 1 1 d . . . . .
C2 C 0.3387(3) 0.8455(2) 0.27862(12) 0.0377(7) Uani 1 1 d . . . . .
H2 H 0.3543 0.9182 0.2694 0.045 Uiso 1 1 calc R . . . .
C3 C 0.2470(3) 0.8194(2) 0.32603(12) 0.0377(7) Uani 1 1 d . . . . .
H3 H 0.1872 0.8708 0.3554 0.045 Uiso 1 1 calc R . . . .
C4 C 0.2610(3) 0.7032(2) 0.32147(11) 0.0301(6) Uani 1 1 d . . . . .
C5 C 0.4500(3) 0.7997(2) 0.12792(11) 0.0358(6) Uani 1 1 d . . . . .
C6 C 0.5367(4) 0.8061(3) 0.07569(13) 0.0540(9) Uani 1 1 d . . . . .
H6 H 0.6409 0.7655 0.0700 0.065 Uiso 1 1 calc R . . . .
C7 C 0.4712(5) 0.8713(3) 0.03215(15) 0.0706(12) Uani 1 1 d . . . . .
H7 H 0.5308 0.8747 -0.0036 0.085 Uiso 1 1 calc R . . . .
C8 C 0.3216(5) 0.9313(4) 0.03978(16) 0.0691(11) Uani 1 1 d . . . . .
H8 H 0.2775 0.9747 0.0092 0.083 Uiso 1 1 calc R . . . .
C9 C 0.2356(4) 0.9288(4) 0.09138(16) 0.0643(10) Uani 1 1 d . . . . .
H9 H 0.1323 0.9726 0.0970 0.077 Uiso 1 1 calc R . . . .
C10 C 0.2990(4) 0.8624(3) 0.13544(14) 0.0468(7) Uani 1 1 d . . . . .
H10 H 0.2386 0.8598 0.1711 0.056 Uiso 1 1 calc R . . . .
C11 C 0.6961(3) 0.7363(2) 0.18762(12) 0.0354(6) Uani 1 1 d . . . . .
C12 C 0.8156(4) 0.6490(3) 0.20489(14) 0.0478(8) Uani 1 1 d . . . . .
H12 H 0.8114 0.5722 0.2125 0.057 Uiso 1 1 calc R . . . .
C13 C 0.9412(4) 0.6717(4) 0.21125(18) 0.0667(10) Uani 1 1 d . . . . .
H13 H 1.0232 0.6109 0.2230 0.080 Uiso 1 1 calc R . . . .
C14 C 0.9462(5) 0.7828(4) 0.2004(2) 0.0762(13) Uani 1 1 d . . . . .
H14 H 1.0316 0.7992 0.2054 0.091 Uiso 1 1 calc R . . . .
C15 C 0.8293(5) 0.8706(4) 0.1826(2) 0.0734(12) Uani 1 1 d . . . . .
H15 H 0.8349 0.9469 0.1746 0.088 Uiso 1 1 calc R . . . .
C16 C 0.7039(4) 0.8484(3) 0.17616(16) 0.0534(9) Uani 1 1 d . . . . .
H16 H 0.6228 0.9094 0.1640 0.064 Uiso 1 1 calc R . . . .
C17 C 0.6423(3) 0.5055(2) 0.12936(11) 0.0294(6) Uani 1 1 d . . . . .
C18 C 0.7755(3) 0.4166(3) 0.13225(12) 0.0386(6) Uani 1 1 d . . . . .
H18 H 0.8126 0.3999 0.1668 0.046 Uiso 1 1 calc R . . . .
C19 C 0.8564(3) 0.3507(3) 0.08494(13) 0.0437(7) Uani 1 1 d . . . . .
H19 H 0.9470 0.2890 0.0881 0.052 Uiso 1 1 calc R . . . .
C20 C 0.8078(3) 0.3734(3) 0.03365(12) 0.0368(6) Uani 1 1 d . . . . .
C21 C 0.6740(3) 0.4607(3) 0.03132(13) 0.0425(7) Uani 1 1 d . . . . .
H21 H 0.6378 0.4776 -0.0034 0.051 Uiso 1 1 calc R . . . .
C22 C 0.5899(3) 0.5252(3) 0.07855(12) 0.0383(6) Uani 1 1 d . . . . .
H22 H 0.4960 0.5830 0.0759 0.046 Uiso 1 1 calc R . . . .
C23 C 0.8999(4) 0.3073(3) -0.01918(13) 0.0479(8) Uani 1 1 d . U . . .
H23 H 0.8305 0.3093 -0.0452 0.057 Uiso 1 1 calc R . . . .
C24 C 0.9863(5) 0.1808(3) -0.00730(18) 0.0795(13) Uani 1 1 d . U . . .
H24A H 1.0623 0.1767 0.0149 0.119 Uiso 1 1 calc GR . . . .
H24B H 1.0342 0.1411 -0.0430 0.119 Uiso 1 1 calc GR . . . .
H24C H 0.9184 0.1425 0.0139 0.119 Uiso 1 1 calc GR . . . .
C25 C 1.0064(5) 0.3689(4) -0.04918(18) 0.0853(14) Uani 1 1 d . U . . .
H25A H 0.9495 0.4492 -0.0597 0.128 Uiso 1 1 calc GR . . . .
H25B H 1.0651 0.3265 -0.0832 0.128 Uiso 1 1 calc GR . . . .
H25C H 1.0732 0.3708 -0.0239 0.128 Uiso 1 1 calc GR . . . .
C26 C 0.2031(3) 0.6262(2) 0.43597(12) 0.0398(7) Uani 1 1 d . . . . .
C27 C 0.0881(4) 0.6332(4) 0.48077(14) 0.0696(11) Uani 1 1 d . U . . .
H27 H -0.0039 0.6310 0.4741 0.084 Uiso 1 1 calc R . . . .
C28 C 0.1066(6) 0.6432(5) 0.53457(19) 0.1001(16) Uani 1 1 d . U . . .
H28 H 0.0294 0.6443 0.5655 0.120 Uiso 1 1 calc R . . . .
C29 C 0.2354(7) 0.6515(4) 0.5435(2) 0.0935(15) Uani 1 1 d . U . . .
H29 H 0.2448 0.6633 0.5808 0.112 Uiso 1 1 calc R . . . .
C30 C 0.3546(6) 0.6435(4) 0.5000(2) 0.0801(12) Uani 1 1 d . U . . .
H30 H 0.4455 0.6469 0.5073 0.096 Uiso 1 1 calc R . . . .
C31 C 0.3366(5) 0.6304(3) 0.44529(15) 0.0583(9) Uani 1 1 d . . . . .
H31 H 0.4160 0.6244 0.4146 0.070 Uiso 1 1 calc R . . . .
C32 C -0.0080(3) 0.6454(2) 0.36378(12) 0.0386(6) Uani 1 1 d D . . . .
C33 C -0.0982(3) 0.7605(3) 0.36699(17) 0.0590(10) Uani 1 1 d D . . . .
H33 H -0.0573 0.8190 0.3712 0.071 Uiso 1 1 calc R . . . .
C34 C -0.2474(3) 0.7926(3) 0.36423(19) 0.0709(12) Uani 1 1 d D . . . .
H34 H -0.3081 0.8727 0.3670 0.085 Uiso 1 1 calc R . . . .
C35 C -0.3092(4) 0.7104(3) 0.35751(18) 0.0688(11) Uani 1 1 d D . . . .
H35 H -0.4127 0.7327 0.3571 0.083 Uiso 1 1 calc R . . . .
C36 C -0.2197(5) 0.5958(4) 0.3514(2) 0.0846(14) Uani 1 1 d D . . . .
H36 H -0.2604 0.5383 0.3456 0.102 Uiso 1 1 calc R . . . .
C37 C -0.0696(4) 0.5634(4) 0.35387(19) 0.0688(11) Uani 1 1 d . . . . .
H37 H -0.0079 0.4839 0.3487 0.083 Uiso 1 1 calc R . . . .
C38 C 0.2792(3) 0.3725(2) 0.36893(13) 0.0406(7) Uani 1 1 d . . . . .
C39 C 0.2435(4) 0.2921(3) 0.34198(16) 0.0548(9) Uani 1 1 d . U . . .
H39 H 0.2211 0.3090 0.3049 0.066 Uiso 1 1 calc R . . . .
C40 C 0.2403(5) 0.1872(3) 0.36922(19) 0.0712(11) Uani 1 1 d . U . . .
H40 H 0.2178 0.1331 0.3496 0.085 Uiso 1 1 calc R . . . .
C41 C 0.2681(5) 0.1590(3) 0.42252(19) 0.0736(11) Uani 1 1 d . U . . .
C42 C 0.3067(5) 0.2371(3) 0.44861(18) 0.0700(11) Uani 1 1 d . U . . .
H42 H 0.3293 0.2190 0.4857 0.084 Uiso 1 1 calc R . . . .
C43 C 0.3135(4) 0.3427(3) 0.42211(15) 0.0543(8) Uani 1 1 d . U . . .
H43 H 0.3421 0.3941 0.4411 0.065 Uiso 1 1 calc R . . . .
C47 C 0.6697(3) 0.3423(3) 0.29251(14) 0.0449(7) Uani 1 1 d . . . . .
H47A H 0.7452 0.3803 0.2789 0.054 Uiso 1 1 calc R . . . .
H47B H 0.6390 0.3573 0.3334 0.054 Uiso 1 1 calc R . . . .
C48 C 0.6401(5) 0.1020(4) 0.2934(2) 0.0802(13) Uani 1 1 d . . . . .
H48A H 0.5735 0.1161 0.3300 0.120 Uiso 1 1 calc GR . . . .
H48B H 0.6962 0.0180 0.2899 0.120 Uiso 1 1 calc GR . . . .
H48C H 0.5813 0.1286 0.2630 0.120 Uiso 1 1 calc GR . . . .
C49 C 0.9031(4) 0.1481(3) 0.2185(2) 0.0729(12) Uani 1 1 d . . . . .
H49A H 0.8450 0.1664 0.1878 0.109 Uiso 1 1 calc GR . . . .
H49B H 0.9622 0.0645 0.2184 0.109 Uiso 1 1 calc GR . . . .
H49C H 0.9697 0.1942 0.2129 0.109 Uiso 1 1 calc GR . . . .
C51 C 0.3341(3) 0.3917(3) 0.19050(13) 0.0414(7) Uani 1 1 d . . . . .
H51A H 0.2332 0.4059 0.2128 0.050 Uiso 1 1 calc R . . . .
H51B H 0.3210 0.4520 0.1597 0.050 Uiso 1 1 calc R . . . .
C52 C 0.3194(4) 0.1440(3) 0.20369(17) 0.0603(9) Uani 1 1 d . . . . .
H52A H 0.3854 0.1201 0.2318 0.090 Uiso 1 1 calc GR . . . .
H52B H 0.3303 0.0757 0.1825 0.090 Uiso 1 1 calc GR . . . .
H52C H 0.2161 0.1774 0.2228 0.090 Uiso 1 1 calc GR . . . .
C53 C 0.5694(4) 0.1903(3) 0.12139(15) 0.0530(8) Uani 1 1 d . . . . .
H53A H 0.5976 0.2453 0.0932 0.079 Uiso 1 1 calc GR . . . .
H53B H 0.5841 0.1175 0.1031 0.079 Uiso 1 1 calc GR . . . .
H53C H 0.6313 0.1733 0.1508 0.079 Uiso 1 1 calc GR . . . .
C54 C 0.2575(4) 0.2799(4) 0.09636(19) 0.0710(11) Uani 1 1 d . . . . .
H54A H 0.1530 0.3231 0.1110 0.107 Uiso 1 1 calc GR . . . .
H54B H 0.2662 0.2038 0.0829 0.107 Uiso 1 1 calc GR . . . .
H54C H 0.2946 0.3249 0.0651 0.107 Uiso 1 1 calc GR . . . .
C44A C 0.2414(10) 0.0430(6) 0.4438(4) 0.061(2) Uani 0.610(13) 1 d . U P A 1
H44A H 0.1708 0.0274 0.4231 0.073 Uiso 0.610(13) 1 calc R . P A 1
C45A C 0.3909(6) -0.0504(4) 0.4338(3) 0.119(2) Uani 0.610(13) 1 d . . P A 1
H45A H 0.4319 -0.0530 0.3934 0.178 Uiso 0.610(13) 1 calc GR . P A 1
H45B H 0.3812 -0.1264 0.4468 0.178 Uiso 0.610(13) 1 calc GR . P A 1
H45C H 0.4577 -0.0332 0.4547 0.178 Uiso 0.610(13) 1 calc GR . P A 1
C46A C 0.1822(11) 0.0512(7) 0.5074(4) 0.089(3) Uani 0.610(13) 1 d . U P A 1
H46A H 0.2573 0.0594 0.5270 0.133 Uiso 0.610(13) 1 calc GR . P A 1
H46B H 0.1602 -0.0200 0.5213 0.133 Uiso 0.610(13) 1 calc GR . P A 1
H46C H 0.0912 0.1194 0.5147 0.133 Uiso 0.610(13) 1 calc GR . P A 1
C50 C 0.8878(8) 0.1218(5) 0.3443(3) 0.142(3) Uani 1 1 d . U . . .
H50A H 0.9539 0.1663 0.3453 0.213 Uiso 1 1 calc GR . . . .
H50B H 0.9473 0.0398 0.3362 0.213 Uiso 1 1 calc GR . . . .
H50C H 0.8224 0.1261 0.3810 0.213 Uiso 1 1 calc GR . . . .
C44B C 0.2893(13) 0.0494(9) 0.4663(6) 0.055(3) Uani 0.390(13) 1 d . U P A 2
H44B H 0.3178 0.0600 0.5026 0.066 Uiso 0.390(13) 1 calc R . P A 2
C45B C 0.3909(6) -0.0504(4) 0.4338(3) 0.119(2) Uani 0.390(13) 1 d . . P A 2
H45D H 0.4663 -0.0265 0.4077 0.178 Uiso 0.390(13) 1 calc GR . P A 2
H45E H 0.3354 -0.0796 0.4123 0.178 Uiso 0.390(13) 1 calc GR . P A 2
H45F H 0.4397 -0.1126 0.4595 0.178 Uiso 0.390(13) 1 calc GR . P A 2
C46B C 0.1377(11) 0.0327(9) 0.4718(6) 0.058(4) Uani 0.390(13) 1 d . U P A 2
H46D H 0.0619 0.0936 0.4957 0.087 Uiso 0.390(13) 1 calc GR . P A 2
H46E H 0.1439 -0.0446 0.4889 0.087 Uiso 0.390(13) 1 calc GR . P A 2
H46F H 0.1106 0.0385 0.4343 0.087 Uiso 0.390(13) 1 calc GR . 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
Y1 N2 2.374(2) . ?
Y1 N1 2.345(2) . ?
Y1 N3 2.409(2) . ?
Y1 C47 2.412(3) . ?
Y1 C51 2.394(3) . ?
P1 N2 1.606(2) . ?
P1 C1 1.772(3) . ?
P1 C5 1.804(3) . ?
P1 C11 1.802(3) . ?
P2 N3 1.609(2) . ?
P2 C4 1.769(3) . ?
P2 C26 1.794(3) . ?
P2 C32 1.805(3) . ?
Si1 C47 1.830(3) . ?
Si1 C48 1.883(4) . ?
Si1 C49 1.887(4) . ?
Si1 C50 1.860(5) . ?
Si2 C51 1.832(3) . ?
Si2 C52 1.875(4) . ?
Si2 C53 1.865(3) . ?
Si2 C54 1.870(4) . ?
N2 C17 1.437(3) . ?
N1 C1 1.364(3) . ?
N1 C4 1.358(3) . ?
N3 C38 1.434(3) . ?
C1 C2 1.384(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C5 C6 1.389(4) . ?
C5 C10 1.385(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.368(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(4) . ?
C11 C16 1.394(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(4) . ?
C17 C22 1.387(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(4) . ?
C20 C21 1.372(4) . ?
C20 C23 1.524(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(4) . ?
C22 H22 0.9500 . ?
C23 H23 1.0000 . ?
C23 C24 1.508(5) . ?
C23 C25 1.523(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.385(5) . ?
C26 C31 1.380(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.367(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.352(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.371(3) . ?
C32 C37 1.389(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.367(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(5) . ?
C38 C43 1.374(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.355(6) . ?
C41 C42 1.375(6) . ?
C41 C44A 1.550(7) . ?
C41 C44B 1.606(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.401(5) . ?
C43 H43 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C44A H44A 1.0000 . ?
C44A C45A 1.495(9) . ?
C44A C46A 1.533(13) . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C44B H44B 1.0000 . ?
C44B C46B 1.539(17) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 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
N2 Y1 N3 141.96(7) . . ?
N2 Y1 C47 102.51(10) . . ?
N2 Y1 C51 95.07(9) . . ?
N1 Y1 N2 70.78(7) . . ?
N1 Y1 N3 71.18(7) . . ?
N1 Y1 C47 115.81(9) . . ?
N1 Y1 C51 116.88(9) . . ?
N3 Y1 C47 93.88(10) . . ?
C51 Y1 N3 101.87(10) . . ?
C51 Y1 C47 127.31(10) . . ?
N2 P1 C1 103.33(11) . . ?
N2 P1 C5 116.23(12) . . ?
N2 P1 C11 113.72(13) . . ?
C1 P1 C5 108.21(13) . . ?
C1 P1 C11 109.63(12) . . ?
C11 P1 C5 105.57(13) . . ?
N3 P2 C4 104.22(11) . . ?
N3 P2 C26 116.45(13) . . ?
N3 P2 C32 113.69(13) . . ?
C4 P2 C26 106.40(13) . . ?
C4 P2 C32 109.61(13) . . ?
C26 P2 C32 106.13(14) . . ?
C47 Si1 C48 109.77(18) . . ?
C47 Si1 C49 111.28(17) . . ?
C47 Si1 C50 115.3(2) . . ?
C48 Si1 C49 107.07(19) . . ?
C50 Si1 C48 106.3(3) . . ?
C50 Si1 C49 106.7(3) . . ?
C51 Si2 C52 111.00(16) . . ?
C51 Si2 C53 112.12(15) . . ?
C51 Si2 C54 112.60(16) . . ?
C53 Si2 C52 107.47(17) . . ?
C53 Si2 C54 107.32(18) . . ?
C54 Si2 C52 105.99(19) . . ?
P1 N2 Y1 123.59(11) . . ?
C17 N2 Y1 115.44(15) . . ?
C17 N2 P1 120.93(17) . . ?
C1 N1 Y1 126.52(16) . . ?
C4 N1 Y1 126.90(16) . . ?
C4 N1 C1 105.5(2) . . ?
P2 N3 Y1 121.78(11) . . ?
C38 N3 Y1 116.91(16) . . ?
C38 N3 P2 121.26(18) . . ?
N1 C1 P1 114.72(18) . . ?
N1 C1 C2 111.0(2) . . ?
C2 C1 P1 134.3(2) . . ?
C1 C2 H2 126.9 . . ?
C1 C2 C3 106.3(2) . . ?
C3 C2 H2 126.9 . . ?
C2 C3 H3 127.0 . . ?
C4 C3 C2 106.0(2) . . ?
C4 C3 H3 127.0 . . ?
N1 C4 P2 114.92(18) . . ?
N1 C4 C3 111.2(2) . . ?
C3 C4 P2 133.8(2) . . ?
C6 C5 P1 120.7(2) . . ?
C10 C5 P1 120.4(2) . . ?
C10 C5 C6 118.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
C12 C11 P1 119.5(2) . . ?
C12 C11 C16 119.0(3) . . ?
C16 C11 P1 121.4(2) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.9(4) . . ?
C15 C16 H16 120.1 . . ?
C18 C17 N2 119.7(2) . . ?
C18 C17 C22 117.9(2) . . ?
C22 C17 N2 122.2(2) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C23 121.9(3) . . ?
C21 C20 C19 117.5(3) . . ?
C21 C20 C23 120.6(3) . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 C21 120.5(3) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C20 C23 H23 108.0 . . ?
C24 C23 C20 113.4(3) . . ?
C24 C23 H23 108.0 . . ?
C24 C23 C25 109.6(3) . . ?
C25 C23 C20 109.7(3) . . ?
C25 C23 H23 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 P2 122.0(3) . . ?
C31 C26 P2 117.7(2) . . ?
C31 C26 C27 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(5) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.1(4) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 118.0(5) . . ?
C31 C30 H30 121.0 . . ?
C26 C31 C30 119.7(4) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C33 C32 P2 120.6(2) . . ?
C33 C32 C37 117.7(3) . . ?
C37 C32 P2 121.3(2) . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.9(3) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.5 . . ?
C36 C37 C32 121.0(4) . . ?
C36 C37 H37 119.5 . . ?
C39 C38 N3 119.0(3) . . ?
C43 C38 N3 123.4(3) . . ?
C43 C38 C39 117.5(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(4) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 118.7 . . ?
C41 C40 C39 122.7(4) . . ?
C41 C40 H40 118.7 . . ?
C40 C41 C42 117.0(3) . . ?
C40 C41 C44A 111.1(5) . . ?
C40 C41 C44B 139.0(7) . . ?
C42 C41 C44A 131.8(5) . . ?
C42 C41 C44B 103.6(6) . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.8(4) . . ?
C43 C42 H42 119.1 . . ?
C38 C43 C42 120.6(4) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
Y1 C47 H47A 105.0 . . ?
Y1 C47 H47B 105.0 . . ?
Si1 C47 Y1 129.34(16) . . ?
Si1 C47 H47A 105.0 . . ?
Si1 C47 H47B 105.0 . . ?
H47A C47 H47B 105.8 . . ?
Si1 C48 H48A 109.5 . . ?
Si1 C48 H48B 109.5 . . ?
Si1 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Y1 C51 H51A 103.1 . . ?
Y1 C51 H51B 103.1 . . ?
Si2 C51 Y1 136.27(16) . . ?
Si2 C51 H51A 103.1 . . ?
Si2 C51 H51B 103.1 . . ?
H51A C51 H51B 105.1 . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C41 C44A H44A 111.2 . . ?
C45A C44A C41 105.7(5) . . ?
C45A C44A H44A 111.2 . . ?
C45A C44A C46A 109.1(8) . . ?
C46A C44A C41 108.4(6) . . ?
C46A C44A H44A 111.2 . . ?
C44A C45A H45A 109.5 . . ?
C44A C45A H45B 109.5 . . ?
C44A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C44A C46A H46A 109.5 . . ?
C44A C46A H46B 109.5 . . ?
C44A C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C41 C44B H44B 115.4 . . ?
C46B C44B C41 100.5(9) . . ?
C46B C44B H44B 115.4 . . ?
C44B C46B H46D 109.5 . . ?
C44B C46B H46E 109.5 . . ?
C44B C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 N2 C17 C18 -67.1(3) . . . . ?
Y1 N2 C17 C22 108.1(2) . . . . ?
Y1 N1 C1 P1 10.8(3) . . . . ?
Y1 N1 C1 C2 -168.40(19) . . . . ?
Y1 N1 C4 P2 -9.1(3) . . . . ?
Y1 N1 C4 C3 168.58(19) . . . . ?
Y1 N3 C38 C39 -57.9(3) . . . . ?
Y1 N3 C38 C43 118.9(3) . . . . ?
P1 N2 C17 C18 115.1(3) . . . . ?
P1 N2 C17 C22 -69.7(3) . . . . ?
P1 C1 C2 C3 -179.5(2) . . . . ?
P1 C5 C6 C7 174.8(3) . . . . ?
P1 C5 C10 C9 -175.7(3) . . . . ?
P1 C11 C12 C13 -176.4(3) . . . . ?
P1 C11 C16 C15 176.3(3) . . . . ?
P2 N3 C38 C39 124.6(3) . . . . ?
P2 N3 C38 C43 -58.6(4) . . . . ?
P2 C26 C27 C28 176.4(3) . . . . ?
P2 C26 C31 C30 -178.1(3) . . . . ?
P2 C32 C33 C34 177.9(3) . . . . ?
P2 C32 C37 C36 -178.3(4) . . . . ?
N2 P1 C1 N1 -3.2(2) . . . . ?
N2 P1 C1 C2 175.7(3) . . . . ?
N2 P1 C5 C6 -78.0(3) . . . . ?
N2 P1 C5 C10 98.5(3) . . . . ?
N2 P1 C11 C12 -21.2(3) . . . . ?
N2 P1 C11 C16 162.1(2) . . . . ?
N2 C17 C18 C19 177.0(3) . . . . ?
N2 C17 C22 C21 -178.6(3) . . . . ?
N1 C1 C2 C3 -0.5(3) . . . . ?
N3 P2 C4 N1 10.6(2) . . . . ?
N3 P2 C4 C3 -166.3(3) . . . . ?
N3 P2 C26 C27 -108.6(3) . . . . ?
N3 P2 C26 C31 68.5(3) . . . . ?
N3 P2 C32 C33 -159.2(3) . . . . ?
N3 P2 C32 C37 14.3(3) . . . . ?
N3 C38 C39 C40 178.3(3) . . . . ?
N3 C38 C43 C42 -179.2(3) . . . . ?
C1 P1 N2 Y1 -4.95(17) . . . . ?
C1 P1 N2 C17 172.6(2) . . . . ?
C1 P1 C5 C6 166.4(3) . . . . ?
C1 P1 C5 C10 -17.1(3) . . . . ?
C1 P1 C11 C12 93.9(2) . . . . ?
C1 P1 C11 C16 -82.8(3) . . . . ?
C1 N1 C4 P2 -177.90(19) . . . . ?
C1 N1 C4 C3 -0.3(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 P2 177.0(2) . . . . ?
C2 C3 C4 N1 -0.1(3) . . . . ?
C4 P2 N3 Y1 -8.90(18) . . . . ?
C4 P2 N3 C38 168.5(2) . . . . ?
C4 P2 C26 C27 135.8(3) . . . . ?
C4 P2 C26 C31 -47.1(3) . . . . ?
C4 P2 C32 C33 -43.0(3) . . . . ?
C4 P2 C32 C37 130.4(3) . . . . ?
C4 N1 C1 P1 179.65(19) . . . . ?
C4 N1 C1 C2 0.5(3) . . . . ?
C5 P1 N2 Y1 -123.29(15) . . . . ?
C5 P1 N2 C17 54.3(2) . . . . ?
C5 P1 C1 N1 120.6(2) . . . . ?
C5 P1 C1 C2 -60.5(3) . . . . ?
C5 P1 C11 C12 -149.7(2) . . . . ?
C5 P1 C11 C16 33.5(3) . . . . ?
C5 C6 C7 C8 0.7(6) . . . . ?
C6 C5 C10 C9 0.9(5) . . . . ?
C6 C7 C8 C9 1.3(7) . . . . ?
C7 C8 C9 C10 -2.1(6) . . . . ?
C8 C9 C10 C5 1.1(6) . . . . ?
C10 C5 C6 C7 -1.8(5) . . . . ?
C11 P1 N2 Y1 113.81(15) . . . . ?
C11 P1 N2 C17 -68.6(2) . . . . ?
C11 P1 C1 N1 -124.7(2) . . . . ?
C11 P1 C1 C2 54.2(3) . . . . ?
C11 P1 C5 C6 49.1(3) . . . . ?
C11 P1 C5 C10 -134.4(2) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C12 C11 C16 C15 -0.5(5) . . . . ?
C12 C13 C14 C15 -1.1(6) . . . . ?
C13 C14 C15 C16 1.1(7) . . . . ?
C14 C15 C16 C11 -0.3(6) . . . . ?
C16 C11 C12 C13 0.4(5) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C18 C17 C22 C21 -3.3(4) . . . . ?
C18 C19 C20 C21 -2.2(5) . . . . ?
C18 C19 C20 C23 176.0(3) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C19 C20 C23 C24 35.1(4) . . . . ?
C19 C20 C23 C25 -87.7(4) . . . . ?
C20 C21 C22 C17 2.4(5) . . . . ?
C21 C20 C23 C24 -146.7(3) . . . . ?
C21 C20 C23 C25 90.5(4) . . . . ?
C22 C17 C18 C19 1.6(4) . . . . ?
C23 C20 C21 C22 -177.8(3) . . . . ?
C26 P2 N3 Y1 -125.74(16) . . . . ?
C26 P2 N3 C38 51.7(3) . . . . ?
C26 P2 C4 N1 134.3(2) . . . . ?
C26 P2 C4 C3 -42.7(3) . . . . ?
C26 P2 C32 C33 71.5(3) . . . . ?
C26 P2 C32 C37 -115.0(3) . . . . ?
C26 C27 C28 C29 2.9(7) . . . . ?
C27 C26 C31 C30 -1.0(5) . . . . ?
C27 C28 C29 C30 -3.8(8) . . . . ?
C28 C29 C30 C31 2.2(7) . . . . ?
C29 C30 C31 C26 0.2(6) . . . . ?
C31 C26 C27 C28 -0.6(6) . . . . ?
C32 P2 N3 Y1 110.40(16) . . . . ?
C32 P2 N3 C38 -72.2(3) . . . . ?
C32 P2 C4 N1 -111.4(2) . . . . ?
C32 P2 C4 C3 71.7(3) . . . . ?
C32 P2 C26 C27 19.1(3) . . . . ?
C32 P2 C26 C31 -163.8(2) . . . . ?
C32 C33 C34 C35 -0.8(7) . . . . ?
C33 C32 C37 C36 -4.6(6) . . . . ?
C33 C34 C35 C36 -2.4(7) . . . . ?
C34 C35 C36 C37 2.0(7) . . . . ?
C35 C36 C37 C32 1.6(7) . . . . ?
C37 C32 C33 C34 4.2(6) . . . . ?
C38 C39 C40 C41 1.4(6) . . . . ?
C39 C38 C43 C42 -2.4(5) . . . . ?
C39 C40 C41 C42 -2.8(6) . . . . ?
C39 C40 C41 C44A 174.3(5) . . . . ?
C39 C40 C41 C44B -173.5(7) . . . . ?
C40 C41 C42 C43 1.6(6) . . . . ?
C40 C41 C44A C45A 96.8(7) . . . . ?
C40 C41 C44A C46A -146.3(8) . . . . ?
C40 C41 C44B C46B -60.0(12) . . . . ?
C41 C42 C43 C38 1.0(6) . . . . ?
C42 C41 C44A C45A -86.6(7) . . . . ?
C42 C41 C44A C46A 30.2(11) . . . . ?
C42 C41 C44B C46B 128.5(9) . . . . ?
C43 C38 C39 C40 1.3(5) . . . . ?
C48 Si1 C47 Y1 -40.2(3) . . . . ?
C49 Si1 C47 Y1 78.2(3) . . . . ?
C52 Si2 C51 Y1 78.7(3) . . . . ?
C53 Si2 C51 Y1 -41.5(3) . . . . ?
C54 Si2 C51 Y1 -162.7(2) . . . . ?
C44A C41 C42 C43 -174.8(5) . . . . ?
C44A C41 C44B C46B -36.5(10) . . . . ?
C50 Si1 C47 Y1 -160.2(3) . . . . ?
C44B C41 C42 C43 175.3(5) . . . . ?
C44B C41 C44A C45A -66.9(12) . . . . ?
C44B C41 C44A C46A 50.0(11) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 991840'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2_ph12044_0m
_audit_creation_date             2014-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.17 svn.r2891 for OlexSys, GUI svn.r4779)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H70 N3 O2 P2 Si Sm'
_chemical_formula_sum            'C58 H70 N3 O2 P2 Si Sm'
_chemical_formula_weight         1081.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.806(2)
_cell_length_b                   14.713(2)
_cell_length_c                   29.208(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.2626(18)
_cell_angle_gamma                90
_cell_volume                     6240.0(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.526
_cell_measurement_theta_min      2.264
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0733 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.8310.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.325
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            72436
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.556
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9375
_reflns_number_total             10985
_reflns_special_details          
;
Alert level A
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of 503 Ang3  
PLAT972_ALERT_2_A Check Calcd Residual Density  1.11A From C53  -4.51 eA-3  

The voids in the structure contain disordered THF/Pentane molecules with 
partial occupancy. These molecules could not be refined properly, 
hence OLEX2 Solvent Mask routine was used to deal with the disordered density.

The calculated residual density is most likely because unresolved 
twinning/crystal quality issues.

Alert level B
            Crystal system given = monoclinic
PLAT220_ALERT_2_B Large Non-Solvent  C     Ueq(max)/Ueq(min) Range 6.4 Ratio 
PLAT242_ALERT_2_B Low       Ueq as Compared to Neighbors for ..... Si1 Check 
PLAT411_ALERT_2_B Short Inter H...H Contact  H7     ..  H52D    .. 1.92 Ang. 

First and third alert clearly originates from the considerable 
disorder present in the molecule. The low Ueq of Si atom in trimethylsilyl 
group can be expected due the thermal motion of methyl carbons.

Alert level C and G

The alerts are generally because the disorder in the ligand 
framework/coordinated THFs and could not be sorted out
despite the considerable efforts. See experimental details 
for further information.

Also some measurement strategy/diffractometer geometry related 
alerts are present (small amount of missing reflections)
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.431
_refine_diff_density_min         -3.086
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         10985
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0788
_refine_ls_restrained_S_all      1.202
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0209P)²+70.7577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1798
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46B-C44B
 1.45 with sigma of 0.02
 C46-C44
 1.45 with sigma of 0.02
 C45B-C44B
 1.45 with sigma of 0.02
 C45-C44
 1.45 with sigma of 0.02
 C36A-C35
 1.45 with sigma of 0.02
 C45B-C46B
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C38B \\sim C39B \\sim C40B \\sim C41B \\sim C42B \\sim C43B: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C51B \\sim C52B \\sim C53B \\sim C54B: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C51 \\sim C52 \\sim C53 \\sim C54: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C37) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C53) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C38B) \\sim Ueq, Uanis(C40B) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C57) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C49) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C54) \\sim Ueq,
Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C24)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
4. Others
 Sof(C38B)=Sof(C39B)=Sof(H39B)=Sof(C40B)=Sof(H40B)=Sof(C41B)=Sof(C42B)=
 Sof(H42B)=Sof(C43B)=Sof(H43B)=Sof(C44B)=Sof(H44B)=Sof(C45B)=Sof(H45D)=
 Sof(H45E)=Sof(H45F)=Sof(C46B)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(1)
 Sof(C38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(C42)=Sof(H42)=
 Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(1)
 Sof(C55B)=Sof(H55C)=Sof(H55D)=Sof(C56B)=Sof(H56C)=Sof(H56D)=Sof(C57B)=
 Sof(H57C)=Sof(H57D)=Sof(C58B)=Sof(H58C)=Sof(H58D)=Sof(C51B)=Sof(H51C)=
 Sof(H51D)=Sof(C52B)=Sof(H52C)=Sof(H52D)=Sof(C53B)=Sof(H53C)=Sof(H53D)=
 Sof(C54B)=Sof(H54C)=Sof(H54D)=1-FVAR(2)
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=
 Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=
 Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 FVAR(2)
 Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(3)
 Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C35(H35), C44(H44), C44B(H44B)
5.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,
 H58B), C55B(H55C,H55D), C56B(H56C,H56D), C57B(H57C,H57D), C58B(H58C,H58D),
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C51B(H51C,
 H51D), C52B(H52C,H52D), C53B(H53C,H53D), C54B(H54C,H54D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
 C33(H33), C39(H39), C40(H40), C42(H42), C43(H43), C39B(H39B), C40B(H40B),
 C42B(H42B), C43B(H43B)
5.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C36A(H36A,H36B,H36C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C),
 C36B(H36D,H36E,H36F), C45B(H45D,H45E,H45F), C46B(H46D,H46E,H46F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.70493(3) 0.14946(3) 0.64896(2) 0.03314(13) Uani 1 1 d . . . . .
P1 P 0.65564(13) 0.19501(14) 0.76274(7) 0.0299(4) Uani 1 1 d . . . . .
P2 P 0.95455(13) 0.18537(13) 0.68629(7) 0.0281(4) Uani 1 1 d . . . . .
Si1 Si 0.7102(2) -0.13415(19) 0.65616(13) 0.0637(8) Uani 1 1 d . . . . .
O1 O 0.7073(4) 0.3221(4) 0.6322(2) 0.0537(17) Uani 1 1 d . . . . .
O2 O 0.6804(5) 0.1311(6) 0.5630(2) 0.066(2) Uani 1 1 d . . . . .
N2 N 0.6178(4) 0.1893(5) 0.7087(2) 0.0357(15) Uani 1 1 d . . . . .
N1 N 0.8041(4) 0.1873(4) 0.7241(2) 0.0294(14) Uani 1 1 d . . . . .
N3 N 0.8751(4) 0.1676(4) 0.6419(2) 0.0298(14) Uani 1 1 d . . . . .
C2 C 0.8527(5) 0.1960(5) 0.8025(3) 0.0310(17) Uani 1 1 d . . . . .
H2 H 0.8518 0.1999 0.8348 0.037 Uiso 1 1 calc R . . . .
C1 C 0.7773(5) 0.1920(5) 0.7662(2) 0.0261(15) Uani 1 1 d . . . . .
C3 C 0.9308(5) 0.1932(5) 0.7819(3) 0.0351(18) Uani 1 1 d . . . . .
H3 H 0.9933 0.1946 0.7977 0.042 Uiso 1 1 calc R . . . .
C4 C 0.8989(5) 0.1881(5) 0.7348(3) 0.0287(16) Uani 1 1 d . . . . .
C5 C 0.6255(6) 0.1026(5) 0.7971(3) 0.0357(18) Uani 1 1 d . . . . .
C6 C 0.5587(7) 0.1088(7) 0.8237(4) 0.061(3) Uani 1 1 d . . . . .
H6 H 0.5290 0.1652 0.8265 0.074 Uiso 1 1 calc R . . . .
C7 C 0.5347(8) 0.0310(8) 0.8466(4) 0.077(4) Uani 1 1 d . . . . .
H7 H 0.4879 0.0346 0.8646 0.092 Uiso 1 1 calc R . . . .
C8 C 0.5791(8) -0.0507(7) 0.8430(4) 0.067(3) Uani 1 1 d . . . . .
H8 H 0.5651 -0.1023 0.8599 0.081 Uiso 1 1 calc R . . . .
C9 C 0.6417(7) -0.0574(7) 0.8157(4) 0.060(3) Uani 1 1 d . . . . .
H9 H 0.6695 -0.1143 0.8117 0.071 Uiso 1 1 calc R . . . .
C10 C 0.6654(7) 0.0197(6) 0.7932(3) 0.050(2) Uani 1 1 d . . . . .
H10 H 0.7110 0.0148 0.7745 0.060 Uiso 1 1 calc R . . . .
C11 C 0.6247(5) 0.2972(5) 0.7905(3) 0.0320(17) Uani 1 1 d . . . . .
C12 C 0.5783(6) 0.3663(5) 0.7628(3) 0.045(2) Uani 1 1 d . . . . .
H12 H 0.5612 0.3585 0.7299 0.054 Uiso 1 1 calc R . . . .
C13 C 0.5574(7) 0.4466(6) 0.7835(4) 0.053(2) Uani 1 1 d . . . . .
H13 H 0.5251 0.4934 0.7647 0.063 Uiso 1 1 calc R . . . .
C14 C 0.5826(7) 0.4586(7) 0.8298(4) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.5682 0.5138 0.8436 0.065 Uiso 1 1 calc R . . . .
C15 C 0.6292(8) 0.3910(7) 0.8574(4) 0.057(3) Uani 1 1 d . . . . .
H15 H 0.6465 0.3993 0.8902 0.069 Uiso 1 1 calc R . . . .
C16 C 0.6503(6) 0.3122(6) 0.8373(3) 0.045(2) Uani 1 1 d . . . . .
H16 H 0.6838 0.2665 0.8565 0.054 Uiso 1 1 calc R . . . .
C17 C 1.0427(6) 0.0988(6) 0.6956(3) 0.0373(19) Uani 1 1 d . . . . .
C18 C 1.0169(7) 0.0123(6) 0.6826(3) 0.046(2) Uani 1 1 d . . . . .
H18 H 0.9544 0.0006 0.6688 0.055 Uiso 1 1 calc R . . . .
C19 C 1.0805(9) -0.0607(6) 0.6890(3) 0.059(3) Uani 1 1 d . . . . .
H19 H 1.0623 -0.1212 0.6803 0.071 Uiso 1 1 calc R . . . .
C20 C 1.1703(9) -0.0388(8) 0.7086(4) 0.070(3) Uani 1 1 d . . . . .
H20 H 1.2154 -0.0855 0.7125 0.084 Uiso 1 1 calc R . . . .
C21 C 1.1963(8) 0.0449(9) 0.7223(4) 0.071(3) Uani 1 1 d . U . . .
H21 H 1.2586 0.0560 0.7366 0.085 Uiso 1 1 calc R . . . .
C22 C 1.1340(6) 0.1164(7) 0.7160(4) 0.058(3) Uani 1 1 d . . . . .
H22 H 1.1533 0.1762 0.7255 0.069 Uiso 1 1 calc R . . . .
C23 C 1.0158(5) 0.2919(5) 0.6843(3) 0.0327(18) Uani 1 1 d . . . . .
C24 C 1.0778(7) 0.3001(7) 0.6548(4) 0.068(3) Uani 1 1 d . U . . .
H24 H 1.0921 0.2485 0.6380 0.082 Uiso 1 1 calc R . . . .
C25 C 1.1197(9) 0.3832(9) 0.6493(5) 0.078(3) Uani 1 1 d . U . . .
H25 H 1.1607 0.3890 0.6282 0.093 Uiso 1 1 calc R . . . .
C26 C 1.1008(8) 0.4563(8) 0.6749(4) 0.067(3) Uani 1 1 d . U . . .
H26 H 1.1283 0.5136 0.6715 0.081 Uiso 1 1 calc R . . . .
C27 C 1.0422(8) 0.4465(7) 0.7054(4) 0.062(3) Uani 1 1 d . . . . .
H27 H 1.0309 0.4970 0.7237 0.075 Uiso 1 1 calc R . . . .
C28 C 0.9997(7) 0.3658(6) 0.7100(3) 0.048(2) Uani 1 1 d . . . . .
H28 H 0.9587 0.3608 0.7312 0.057 Uiso 1 1 calc R . . . .
C29 C 0.5280(5) 0.1876(5) 0.6803(3) 0.0339(18) Uani 1 1 d . . . . .
C30 C 0.4458(5) 0.1970(5) 0.6965(3) 0.0375(19) Uani 1 1 d . . . . .
H30 H 0.4465 0.2025 0.7290 0.045 Uiso 1 1 calc R . . . .
C31 C 0.3638(6) 0.1982(6) 0.6648(4) 0.049(2) Uani 1 1 d . . . . .
H31 H 0.3078 0.2062 0.6757 0.059 Uiso 1 1 calc R . . . .
C32 C 0.3610(6) 0.1881(6) 0.6175(4) 0.049(2) Uani 1 1 d . . . . .
C33 C 0.4438(6) 0.1754(6) 0.6036(3) 0.042(2) Uani 1 1 d . . . . .
H33 H 0.4416 0.1668 0.5712 0.050 Uiso 1 1 calc R . . . .
C34 C 0.5310(5) 0.1740(6) 0.6327(3) 0.042(2) Uani 1 1 d . . . . .
C35 C 0.2679(7) 0.1871(9) 0.5837(4) 0.070(3) Uani 1 1 d D U . . .
H35 H 0.2302 0.2367 0.5940 0.083 Uiso 1 1 calc R . . A 2
C37 C 0.2163(10) 0.1042(10) 0.5845(6) 0.119(6) Uani 1 1 d . U . . .
H37A H 0.2213 0.0839 0.6169 0.178 Uiso 1 1 calc GR . . . .
H37B H 0.2411 0.0572 0.5667 0.178 Uiso 1 1 calc GR . . . .
H37C H 0.1515 0.1152 0.5706 0.178 Uiso 1 1 calc GR . . . .
C47 C 0.7087(9) -0.0138(7) 0.6686(4) 0.070(3) Uani 1 1 d . . . . .
H47A H 0.7634 -0.0124 0.6943 0.084 Uiso 1 1 calc R . . . .
H47B H 0.6562 -0.0142 0.6851 0.084 Uiso 1 1 calc R . . . .
C48 C 0.8194(11) -0.1765(11) 0.6471(7) 0.133(6) Uani 1 1 d . U . . .
H48A H 0.8693 -0.1473 0.6693 0.199 Uiso 1 1 calc GR . . . .
H48B H 0.8264 -0.1628 0.6151 0.199 Uiso 1 1 calc GR . . . .
H48C H 0.8222 -0.2424 0.6520 0.199 Uiso 1 1 calc GR . . . .
C49 C 0.6205(15) -0.1699(14) 0.6070(7) 0.167(8) Uani 1 1 d . U . . .
H49A H 0.5731 -0.1226 0.6003 0.250 Uiso 1 1 calc GR . . . .
H49B H 0.5926 -0.2266 0.6149 0.250 Uiso 1 1 calc GR . . . .
H49C H 0.6479 -0.1795 0.5794 0.250 Uiso 1 1 calc GR . . . .
C50 C 0.6852(14) -0.2064(12) 0.7051(7) 0.143(7) Uani 1 1 d . U . . .
H50A H 0.6264 -0.1878 0.7128 0.215 Uiso 1 1 calc GR . . . .
H50B H 0.7345 -0.1988 0.7325 0.215 Uiso 1 1 calc GR . . . .
H50C H 0.6817 -0.2703 0.6954 0.215 Uiso 1 1 calc GR . . . .
C36A C 0.249(2) 0.2666(17) 0.5563(10) 0.108(12) Uani 0.57(4) 1 d D U P B 1
H36A H 0.2751 0.3195 0.5746 0.162 Uiso 0.57(4) 1 calc GR . P B 1
H36B H 0.1822 0.2742 0.5467 0.162 Uiso 0.57(4) 1 calc GR . P B 1
H36C H 0.2766 0.2611 0.5285 0.162 Uiso 0.57(4) 1 calc GR . P B 1
C38 C 0.900(2) 0.1571(17) 0.5983(10) 0.031(5) Uani 0.568(13) 1 d . U P C 1
C39 C 0.8874(11) 0.0743(11) 0.5747(5) 0.037(4) Uani 0.568(13) 1 d . . P C 1
H39 H 0.8689 0.0231 0.5904 0.044 Uiso 0.568(13) 1 calc R . P C 1
C40 C 0.9008(11) 0.0635(12) 0.5302(5) 0.046(4) Uani 0.568(13) 1 d . . P C 1
H40 H 0.8895 0.0054 0.5161 0.055 Uiso 0.568(13) 1 calc R . P C 1
C41 C 0.9293(14) 0.1311(16) 0.5052(7) 0.046(5) Uani 0.568(13) 1 d . . P C 1
C42 C 0.9468(14) 0.2141(14) 0.5293(7) 0.051(5) Uani 0.568(13) 1 d . . P C 1
H42 H 0.9707 0.2634 0.5143 0.061 Uiso 0.568(13) 1 calc R . P C 1
C43 C 0.9305(13) 0.2267(12) 0.5740(5) 0.048(4) Uani 0.568(13) 1 d . . P C 1
H43 H 0.9411 0.2848 0.5882 0.057 Uiso 0.568(13) 1 calc R . P C 1
C44 C 0.9462(12) 0.1202(14) 0.4559(6) 0.062(5) Uani 0.568(13) 1 d D . P C 1
H44 H 0.9410 0.0545 0.4470 0.075 Uiso 0.568(13) 1 calc R . P C 1
C45 C 0.884(2) 0.172(2) 0.4226(9) 0.100(10) Uani 0.568(13) 1 d D U P C 1
H45A H 0.8215 0.1665 0.4292 0.150 Uiso 0.568(13) 1 calc GR . P C 1
H45B H 0.8841 0.1487 0.3912 0.150 Uiso 0.568(13) 1 calc GR . P C 1
H45C H 0.9026 0.2358 0.4245 0.150 Uiso 0.568(13) 1 calc GR . P C 1
C46 C 1.0330(17) 0.155(2) 0.4483(9) 0.118(10) Uani 0.568(13) 1 d D U P C 1
H46A H 1.0485 0.2108 0.4666 0.177 Uiso 0.568(13) 1 calc GR . P C 1
H46B H 1.0282 0.1690 0.4150 0.177 Uiso 0.568(13) 1 calc GR . P C 1
H46C H 1.0813 0.1097 0.4579 0.177 Uiso 0.568(13) 1 calc GR . P C 1
C36B C 0.272(2) 0.206(3) 0.5361(11) 0.084(12) Uiso 0.43(4) 1 d . . P B 2
H36D H 0.3124 0.2583 0.5347 0.126 Uiso 0.43(4) 1 calc GR . P B 2
H36E H 0.2102 0.2194 0.5185 0.126 Uiso 0.43(4) 1 calc GR . P B 2
H36F H 0.2968 0.1527 0.5224 0.126 Uiso 0.43(4) 1 calc GR . P B 2
C38B C 0.892(3) 0.181(2) 0.5946(15) 0.037(8) Uani 0.432(13) 1 d . U P C 2
C39B C 0.930(2) 0.118(2) 0.5731(9) 0.060(7) Uani 0.432(13) 1 d . . P C 2
H39B H 0.9487 0.0625 0.5888 0.072 Uiso 0.432(13) 1 calc R . P C 2
C40B C 0.944(2) 0.131(2) 0.5259(10) 0.049(7) Uani 0.432(13) 1 d . U P C 2
H40B H 0.9733 0.0841 0.5115 0.058 Uiso 0.432(13) 1 calc R . P C 2
C41B C 0.9171(18) 0.207(2) 0.5025(10) 0.053(6) Uani 0.432(13) 1 d . . P C 2
C42B C 0.873(2) 0.2703(18) 0.5230(9) 0.068(7) Uani 0.432(13) 1 d . . P C 2
H42B H 0.8497 0.3234 0.5064 0.082 Uiso 0.432(13) 1 calc R . P C 2
C43B C 0.863(2) 0.2573(15) 0.5693(8) 0.054(6) Uani 0.432(13) 1 d . . P C 2
H43B H 0.8352 0.3043 0.5839 0.065 Uiso 0.432(13) 1 calc R . P C 2
C44B C 0.9196(16) 0.2183(18) 0.4518(9) 0.064(7) Uiso 0.432(13) 1 d D . P C 2
H44B H 0.8954 0.2816 0.4457 0.077 Uiso 0.432(13) 1 calc R . P C 2
C45B C 0.849(2) 0.165(3) 0.4222(13) 0.073(11) Uiso 0.432(13) 1 d D . P C 2
H45D H 0.8507 0.1027 0.4336 0.109 Uiso 0.432(13) 1 calc GR . P C 2
H45E H 0.8592 0.1661 0.3901 0.109 Uiso 0.432(13) 1 calc GR . P C 2
H45F H 0.7882 0.1918 0.4229 0.109 Uiso 0.432(13) 1 calc GR . P C 2
C46B C 1.0102(19) 0.227(3) 0.4421(15) 0.120(15) Uiso 0.432(13) 1 d D . P C 2
H46D H 1.0331 0.2886 0.4497 0.180 Uiso 0.432(13) 1 calc GR . P C 2
H46E H 1.0084 0.2145 0.4090 0.180 Uiso 0.432(13) 1 calc GR . P C 2
H46F H 1.0512 0.1830 0.4612 0.180 Uiso 0.432(13) 1 calc GR . P C 2
C55 C 0.6808(17) 0.2043(18) 0.5275(7) 0.098(7) Uani 0.645(14) 1 d . U P D 3
H55A H 0.6533 0.2604 0.5375 0.117 Uiso 0.645(14) 1 calc R . P D 3
H55B H 0.7449 0.2179 0.5246 0.117 Uiso 0.645(14) 1 calc R . P D 3
C56 C 0.631(2) 0.1759(19) 0.4852(8) 0.118(9) Uani 0.645(14) 1 d . U P D 3
H56A H 0.6706 0.1744 0.4616 0.141 Uiso 0.645(14) 1 calc R . P D 3
H56B H 0.5791 0.2180 0.4743 0.141 Uiso 0.645(14) 1 calc R . P D 3
C57 C 0.597(2) 0.088(2) 0.4917(9) 0.102(8) Uani 0.645(14) 1 d . U P D 3
H57A H 0.6188 0.0441 0.4703 0.123 Uiso 0.645(14) 1 calc R . P D 3
H57B H 0.5290 0.0878 0.4848 0.123 Uiso 0.645(14) 1 calc R . P D 3
C58 C 0.6309(16) 0.0608(16) 0.5397(7) 0.087(7) Uani 0.645(14) 1 d . U P D 3
H58A H 0.5784 0.0457 0.5547 0.105 Uiso 0.645(14) 1 calc R . P D 3
H58B H 0.6704 0.0063 0.5407 0.105 Uiso 0.645(14) 1 calc R . P D 3
C55B C 0.617(3) 0.174(3) 0.5315(14) 0.086(12) Uiso 0.355(14) 1 d . . P D 4
H55C H 0.6484 0.2238 0.5180 0.103 Uiso 0.355(14) 1 calc R . P D 4
H55D H 0.5726 0.2026 0.5484 0.103 Uiso 0.355(14) 1 calc R . P D 4
C56B C 0.568(3) 0.125(4) 0.4953(19) 0.098(16) Uiso 0.355(14) 1 d . . P D 4
H56C H 0.5564 0.1580 0.4653 0.118 Uiso 0.355(14) 1 calc R . P D 4
H56D H 0.5090 0.1006 0.5019 0.118 Uiso 0.355(14) 1 calc R . P D 4
C57B C 0.651(4) 0.044(4) 0.499(2) 0.13(2) Uiso 0.355(14) 1 d . . P D 4
H57C H 0.6216 -0.0157 0.4894 0.157 Uiso 0.355(14) 1 calc R . P D 4
H57D H 0.6910 0.0588 0.4762 0.157 Uiso 0.355(14) 1 calc R . P D 4
C58B C 0.705(3) 0.036(2) 0.5435(12) 0.074(10) Uiso 0.355(14) 1 d . . P D 4
H58C H 0.7718 0.0313 0.5429 0.089 Uiso 0.355(14) 1 calc R . P D 4
H58D H 0.6863 -0.0152 0.5613 0.089 Uiso 0.355(14) 1 calc R . P D 4
C51 C 0.6410(15) 0.3743(14) 0.6028(9) 0.091(7) Uani 0.645(14) 1 d . U P D 5
H51A H 0.5823 0.3756 0.6142 0.109 Uiso 0.645(14) 1 calc R . P D 5
H51B H 0.6294 0.3504 0.5705 0.109 Uiso 0.645(14) 1 calc R . P D 5
C52 C 0.6841(17) 0.4675(14) 0.6052(8) 0.095(7) Uani 0.645(14) 1 d . U P D 5
H52A H 0.7279 0.4720 0.5837 0.114 Uiso 0.645(14) 1 calc R . P D 5
H52B H 0.6364 0.5151 0.5970 0.114 Uiso 0.645(14) 1 calc R . P D 5
C53 C 0.732(2) 0.4766(18) 0.6534(9) 0.092(7) Uani 0.645(14) 1 d . U P D 5
H53A H 0.6900 0.4992 0.6736 0.111 Uiso 0.645(14) 1 calc R . P D 5
H53B H 0.7857 0.5174 0.6563 0.111 Uiso 0.645(14) 1 calc R . P D 5
C54 C 0.7596(15) 0.3805(11) 0.6643(8) 0.083(6) Uani 0.645(14) 1 d . U P D 5
H54A H 0.8256 0.3730 0.6634 0.099 Uiso 0.645(14) 1 calc R . P D 5
H54B H 0.7509 0.3652 0.6962 0.099 Uiso 0.645(14) 1 calc R . P D 5
C51B C 0.635(2) 0.383(2) 0.6380(14) 0.072(10) Uiso 0.355(14) 1 d . . P D 6
H51C H 0.5934 0.3959 0.6077 0.086 Uiso 0.355(14) 1 calc R . P D 6
H51D H 0.5978 0.3576 0.6598 0.086 Uiso 0.355(14) 1 calc R . P D 6
C52B C 0.681(4) 0.457(4) 0.656(2) 0.135(18) Uiso 0.355(14) 1 d . . P D 6
H52C H 0.6922 0.4537 0.6900 0.162 Uiso 0.355(14) 1 calc R . P D 6
H52D H 0.6421 0.5112 0.6458 0.162 Uiso 0.355(14) 1 calc R . P D 6
C53B C 0.770(3) 0.468(3) 0.6401(17) 0.094(13) Uiso 0.355(14) 1 d . . P D 6
H53C H 0.7667 0.5143 0.6153 0.113 Uiso 0.355(14) 1 calc R . P D 6
H53D H 0.8208 0.4836 0.6665 0.113 Uiso 0.355(14) 1 calc R . P D 6
C54B C 0.782(3) 0.382(3) 0.6232(16) 0.095(13) Uiso 0.355(14) 1 d . . P D 6
H54C H 0.8424 0.3570 0.6388 0.114 Uiso 0.355(14) 1 calc R . P D 6
H54D H 0.7811 0.3848 0.5893 0.114 Uiso 0.355(14) 1 calc R . P D 6


_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
Sm1 O1 2.588(6) . ?
Sm1 O2 2.481(6) . ?
Sm1 N2 2.435(6) . ?
Sm1 N1 2.454(6) . ?
Sm1 N3 2.581(6) . ?
Sm1 C29 2.992(7) . ?
Sm1 C34 2.551(8) . ?
Sm1 C47 2.469(11) . ?
P1 N2 1.571(7) . ?
P1 C1 1.784(7) . ?
P1 C5 1.797(8) . ?
P1 C11 1.809(8) . ?
P2 N3 1.594(7) . ?
P2 C4 1.774(7) . ?
P2 C17 1.805(8) . ?
P2 C23 1.818(8) . ?
Si1 C47 1.808(11) . ?
Si1 C48 1.801(15) . ?
Si1 C49 1.832(18) . ?
Si1 C50 1.874(16) . ?
O1 C51 1.400(18) . ?
O1 C54 1.39(2) . ?
O1 C51B 1.43(3) . ?
O1 C54B 1.48(4) . ?
O2 C55 1.49(2) . ?
O2 C58 1.37(2) . ?
O2 C55B 1.34(4) . ?
O2 C58B 1.58(4) . ?
N2 C29 1.424(10) . ?
N1 C1 1.366(9) . ?
N1 C4 1.378(9) . ?
N3 C38 1.40(3) . ?
N3 C38B 1.46(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.383(10) . ?
C2 C3 1.403(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(11) . ?
C5 C6 1.374(12) . ?
C5 C10 1.370(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.407(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.339(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(12) . ?
C11 C16 1.364(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.344(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.363(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.362(12) . ?
C17 C22 1.391(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.417(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.328(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(12) . ?
C23 C28 1.368(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.366(15) . ?
C27 H27 0.9500 . ?
C27 C28 1.363(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(10) . ?
C29 C34 1.413(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(14) . ?
C32 C33 1.379(12) . ?
C32 C35 1.532(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.401(11) . ?
C35 H35 1.0000 . ?
C35 C37 1.441(17) . ?
C35 C36A 1.415(17) . ?
C35 C36B 1.43(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C38 C39 1.39(3) . ?
C38 C43 1.37(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.36(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.35(3) . ?
C41 C42 1.41(3) . ?
C41 C44 1.52(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.39(2) . ?
C43 H43 0.9500 . ?
C44 H44 1.0000 . ?
C44 C45 1.424(18) . ?
C44 C46 1.442(17) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C38B C39B 1.31(5) . ?
C38B C43B 1.37(4) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.45(4) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.33(4) . ?
C41B C42B 1.34(4) . ?
C41B C44B 1.50(4) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.40(3) . ?
C43B H43B 0.9500 . ?
C44B H44B 1.0000 . ?
C44B C45B 1.448(19) . ?
C44B C46B 1.429(18) . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.38(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.42(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.45(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C55B C56B 1.37(6) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C56B C57B 1.70(7) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C57B C58B 1.40(6) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.51(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.45(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.49(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52B 1.33(6) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C52B C53B 1.49(7) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C54B 1.38(6) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 C29 85.3(2) . . ?
O2 Sm1 O1 85.4(3) . . ?
O2 Sm1 N3 83.2(2) . . ?
O2 Sm1 C29 111.5(2) . . ?
O2 Sm1 C34 83.4(2) . . ?
N2 Sm1 O1 85.8(2) . . ?
N2 Sm1 O2 139.3(2) . . ?
N2 Sm1 N1 67.2(2) . . ?
N2 Sm1 N3 134.0(2) . . ?
N2 Sm1 C29 28.1(2) . . ?
N2 Sm1 C34 56.1(2) . . ?
N2 Sm1 C47 93.4(3) . . ?
N1 Sm1 O1 85.3(2) . . ?
N1 Sm1 O2 150.9(2) . . ?
N1 Sm1 N3 67.99(19) . . ?
N1 Sm1 C29 95.2(2) . . ?
N1 Sm1 C34 122.7(2) . . ?
N1 Sm1 C47 91.7(3) . . ?
N3 Sm1 O1 80.44(19) . . ?
N3 Sm1 C29 158.7(2) . . ?
C34 Sm1 O1 82.9(3) . . ?
C34 Sm1 N3 159.4(2) . . ?
C34 Sm1 C29 28.1(2) . . ?
C47 Sm1 O1 177.0(3) . . ?
C47 Sm1 O2 97.0(3) . . ?
C47 Sm1 N3 98.1(3) . . ?
C47 Sm1 C29 95.3(3) . . ?
C47 Sm1 C34 99.0(4) . . ?
N2 P1 C1 102.3(3) . . ?
N2 P1 C5 116.3(4) . . ?
N2 P1 C11 115.0(4) . . ?
C1 P1 C5 107.9(4) . . ?
C1 P1 C11 109.7(3) . . ?
C5 P1 C11 105.4(4) . . ?
N3 P2 C4 105.7(3) . . ?
N3 P2 C17 113.8(4) . . ?
N3 P2 C23 114.1(4) . . ?
C4 P2 C17 109.3(4) . . ?
C4 P2 C23 108.6(4) . . ?
C17 P2 C23 105.2(4) . . ?
C47 Si1 C49 113.8(8) . . ?
C47 Si1 C50 112.9(7) . . ?
C48 Si1 C47 114.5(7) . . ?
C48 Si1 C49 108.7(10) . . ?
C48 Si1 C50 103.4(9) . . ?
C49 Si1 C50 102.4(10) . . ?
C51 O1 Sm1 128.4(10) . . ?
C54 O1 Sm1 120.4(8) . . ?
C54 O1 C51 107.8(13) . . ?
C51B O1 Sm1 123.5(15) . . ?
C51B O1 C54B 105(2) . . ?
C54B O1 Sm1 131.0(17) . . ?
C55 O2 Sm1 127.1(10) . . ?
C58 O2 Sm1 122.9(10) . . ?
C58 O2 C55 105.9(14) . . ?
C55B O2 Sm1 126.1(19) . . ?
C55B O2 C58B 111(2) . . ?
C58B O2 Sm1 117.6(13) . . ?
P1 N2 Sm1 126.8(3) . . ?
C29 N2 Sm1 98.3(5) . . ?
C29 N2 P1 134.1(5) . . ?
C1 N1 Sm1 126.0(5) . . ?
C1 N1 C4 104.9(6) . . ?
C4 N1 Sm1 127.7(5) . . ?
P2 N3 Sm1 121.9(3) . . ?
C38 N3 Sm1 119.5(12) . . ?
C38 N3 P2 118.6(12) . . ?
C38B N3 Sm1 115.9(17) . . ?
C38B N3 P2 120.9(17) . . ?
C1 C2 H2 126.8 . . ?
C1 C2 C3 106.3(7) . . ?
C3 C2 H2 126.8 . . ?
N1 C1 P1 114.7(5) . . ?
N1 C1 C2 111.0(6) . . ?
C2 C1 P1 134.2(6) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 C2 106.3(7) . . ?
C4 C3 H3 126.8 . . ?
N1 C4 P2 115.4(5) . . ?
C3 C4 P2 133.1(6) . . ?
C3 C4 N1 111.5(6) . . ?
C6 C5 P1 123.4(7) . . ?
C10 C5 P1 117.9(6) . . ?
C10 C5 C6 118.4(8) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.5(10) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(10) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(10) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.3(10) . . ?
C10 C9 H9 120.4 . . ?
C5 C10 C9 122.3(9) . . ?
C5 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C12 C11 P1 119.0(6) . . ?
C16 C11 P1 122.6(7) . . ?
C16 C11 C12 118.3(8) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(9) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(9) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(9) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(9) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 H16 119.1 . . ?
C15 C16 C11 121.7(9) . . ?
C15 C16 H16 119.1 . . ?
C18 C17 P2 117.5(7) . . ?
C18 C17 C22 119.3(8) . . ?
C22 C17 P2 123.2(7) . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 122.0(10) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 122.0 . . ?
C20 C19 C18 116.1(10) . . ?
C20 C19 H19 122.0 . . ?
C19 C20 H20 118.6 . . ?
C21 C20 C19 122.7(10) . . ?
C21 C20 H20 118.6 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(11) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 H22 120.6 . . ?
C21 C22 C17 118.8(10) . . ?
C21 C22 H22 120.6 . . ?
C24 C23 P2 119.5(7) . . ?
C28 C23 P2 121.7(6) . . ?
C28 C23 C24 118.8(8) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(10) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.9(11) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(10) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(10) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.3(9) . . ?
C27 C28 H28 119.8 . . ?
N2 C29 Sm1 53.6(4) . . ?
C30 C29 Sm1 174.6(6) . . ?
C30 C29 N2 125.3(7) . . ?
C30 C29 C34 123.1(8) . . ?
C34 C29 Sm1 58.3(4) . . ?
C34 C29 N2 111.7(6) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.1(8) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.4(8) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C35 119.6(9) . . ?
C33 C32 C31 117.1(8) . . ?
C33 C32 C35 123.3(10) . . ?
C32 C33 H33 116.9 . . ?
C32 C33 C34 126.2(9) . . ?
C34 C33 H33 116.9 . . ?
C29 C34 Sm1 93.6(5) . . ?
C33 C34 Sm1 153.1(6) . . ?
C33 C34 C29 113.1(7) . . ?
C32 C35 H35 106.5 . . ?
C37 C35 C32 114.2(10) . . ?
C37 C35 H35 106.5 . . ?
C36A C35 C32 114.3(13) . . ?
C36A C35 C37 131.5(14) . . ?
C36B C35 C32 114.8(16) . . ?
C36B C35 H35 106.5 . . ?
C36B C35 C37 107.7(18) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Sm1 C47 H47A 97.7 . . ?
Sm1 C47 H47B 97.7 . . ?
Si1 C47 Sm1 155.0(7) . . ?
Si1 C47 H47A 97.7 . . ?
Si1 C47 H47B 97.7 . . ?
H47A C47 H47B 103.7 . . ?
Si1 C48 H48A 109.5 . . ?
Si1 C48 H48B 109.5 . . ?
Si1 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C35 C36A H36A 109.5 . . ?
C35 C36A H36B 109.5 . . ?
C35 C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C39 C38 N3 121(2) . . ?
C43 C38 N3 124(2) . . ?
C43 C38 C39 115(2) . . ?
C38 C39 H39 118.5 . . ?
C40 C39 C38 123.0(19) . . ?
C40 C39 H39 118.5 . . ?
C39 C40 H40 118.3 . . ?
C41 C40 C39 123.4(16) . . ?
C41 C40 H40 118.3 . . ?
C40 C41 C42 114.5(18) . . ?
C40 C41 C44 124.3(18) . . ?
C42 C41 C44 121(2) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 C41 122.5(18) . . ?
C43 C42 H42 118.7 . . ?
C38 C43 C42 121.6(19) . . ?
C38 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C41 C44 H44 109.3 . . ?
C45 C44 C41 112.7(19) . . ?
C45 C44 H44 109.3 . . ?
C45 C44 C46 101(2) . . ?
C46 C44 C41 115.2(17) . . ?
C46 C44 H44 109.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C35 C36B H36D 109.5 . . ?
C35 C36B H36E 109.5 . . ?
C35 C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C39B C38B N3 122(3) . . ?
C39B C38B C43B 116(4) . . ?
C43B C38B N3 122(3) . . ?
C38B C39B H39B 119.1 . . ?
C38B C39B C40B 122(3) . . ?
C40B C39B H39B 119.1 . . ?
C39B C40B H40B 119.6 . . ?
C41B C40B C39B 121(3) . . ?
C41B C40B H40B 119.6 . . ?
C40B C41B C42B 119(3) . . ?
C40B C41B C44B 123(3) . . ?
C42B C41B C44B 118(2) . . ?
C41B C42B H42B 120.4 . . ?
C41B C42B C43B 119(2) . . ?
C43B C42B H42B 120.4 . . ?
C38B C43B C42B 124(3) . . ?
C38B C43B H43B 118.2 . . ?
C42B C43B H43B 118.2 . . ?
C41B C44B H44B 101.7 . . ?
C45B C44B C41B 112(2) . . ?
C45B C44B H44B 101.7 . . ?
C46B C44B C41B 114(3) . . ?
C46B C44B H44B 101.7 . . ?
C46B C44B C45B 122(2) . . ?
C44B C45B H45D 109.5 . . ?
C44B C45B H45E 109.5 . . ?
C44B C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C44B C46B H46D 109.5 . . ?
C44B C46B H46E 109.5 . . ?
C44B C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
O2 C55 H55A 109.8 . . ?
O2 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
C56 C55 O2 109(2) . . ?
C56 C55 H55A 109.8 . . ?
C56 C55 H55B 109.8 . . ?
C55 C56 H56A 110.2 . . ?
C55 C56 H56B 110.2 . . ?
C55 C56 C57 107(2) . . ?
H56A C56 H56B 108.5 . . ?
C57 C56 H56A 110.2 . . ?
C57 C56 H56B 110.2 . . ?
C56 C57 H57A 110.0 . . ?
C56 C57 H57B 110.0 . . ?
C56 C57 C58 108(2) . . ?
H57A C57 H57B 108.4 . . ?
C58 C57 H57A 110.0 . . ?
C58 C57 H57B 110.0 . . ?
O2 C58 C57 109(2) . . ?
O2 C58 H58A 109.9 . . ?
O2 C58 H58B 109.9 . . ?
C57 C58 H58A 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
O2 C55B H55C 107.7 . . ?
O2 C55B H55D 107.7 . . ?
O2 C55B C56B 119(4) . . ?
H55C C55B H55D 107.1 . . ?
C56B C55B H55C 107.7 . . ?
C56B C55B H55D 107.7 . . ?
C55B C56B H56C 113.1 . . ?
C55B C56B H56D 113.1 . . ?
C55B C56B C57B 93(4) . . ?
H56C C56B H56D 110.5 . . ?
C57B C56B H56C 113.1 . . ?
C57B C56B H56D 113.1 . . ?
C56B C57B H57C 109.1 . . ?
C56B C57B H57D 109.1 . . ?
H57C C57B H57D 107.8 . . ?
C58B C57B C56B 113(4) . . ?
C58B C57B H57C 109.1 . . ?
C58B C57B H57D 109.1 . . ?
O2 C58B H58C 112.2 . . ?
O2 C58B H58D 112.2 . . ?
C57B C58B O2 98(3) . . ?
C57B C58B H58C 112.2 . . ?
C57B C58B H58D 112.2 . . ?
H58C C58B H58D 109.8 . . ?
O1 C51 H51A 111.1 . . ?
O1 C51 H51B 111.1 . . ?
O1 C51 C52 103.4(16) . . ?
H51A C51 H51B 109.1 . . ?
C52 C51 H51A 111.1 . . ?
C52 C51 H51B 111.1 . . ?
C51 C52 H52A 110.9 . . ?
C51 C52 H52B 110.9 . . ?
H52A C52 H52B 108.9 . . ?
C53 C52 C51 104.4(19) . . ?
C53 C52 H52A 110.9 . . ?
C53 C52 H52B 110.9 . . ?
C52 C53 H53A 111.7 . . ?
C52 C53 H53B 111.7 . . ?
C52 C53 C54 100(2) . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53A 111.7 . . ?
C54 C53 H53B 111.7 . . ?
O1 C54 C53 110.3(16) . . ?
O1 C54 H54A 109.6 . . ?
O1 C54 H54B 109.6 . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
O1 C51B H51C 111.3 . . ?
O1 C51B H51D 111.3 . . ?
H51C C51B H51D 109.2 . . ?
C52B C51B O1 102(4) . . ?
C52B C51B H51C 111.3 . . ?
C52B C51B H51D 111.3 . . ?
C51B C52B H52C 109.0 . . ?
C51B C52B H52D 109.0 . . ?
C51B C52B C53B 113(5) . . ?
H52C C52B H52D 107.8 . . ?
C53B C52B H52C 109.0 . . ?
C53B C52B H52D 109.0 . . ?
C52B C53B H53C 111.6 . . ?
C52B C53B H53D 111.6 . . ?
H53C C53B H53D 109.4 . . ?
C54B C53B C52B 101(4) . . ?
C54B C53B H53C 111.6 . . ?
C54B C53B H53D 111.6 . . ?
O1 C54B H54C 109.8 . . ?
O1 C54B H54D 109.8 . . ?
C53B C54B O1 109(3) . . ?
C53B C54B H54C 109.8 . . ?
C53B C54B H54D 109.8 . . ?
H54C C54B H54D 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C51 C52 -176.2(11) . . . . ?
Sm1 O1 C54 C53 -165.3(16) . . . . ?
Sm1 O1 C51B C52B 141(3) . . . . ?
Sm1 O1 C54B C53B -149(3) . . . . ?
Sm1 O2 C55 C56 -156.6(17) . . . . ?
Sm1 O2 C58 C57 156.6(18) . . . . ?
Sm1 O2 C55B C56B -136(4) . . . . ?
Sm1 O2 C58B C57B 159(3) . . . . ?
Sm1 N2 C29 C30 173.5(7) . . . . ?
Sm1 N2 C29 C34 -5.9(7) . . . . ?
Sm1 N1 C1 P1 -14.4(8) . . . . ?
Sm1 N1 C1 C2 167.4(5) . . . . ?
Sm1 N1 C4 P2 14.6(8) . . . . ?
Sm1 N1 C4 C3 -166.9(5) . . . . ?
Sm1 N3 C38 C39 -63(3) . . . . ?
Sm1 N3 C38 C43 112(2) . . . . ?
Sm1 N3 C38B C39B -110(4) . . . . ?
Sm1 N3 C38B C43B 67(4) . . . . ?
Sm1 C29 C34 C33 176.7(9) . . . . ?
P1 N2 C29 Sm1 -169.1(9) . . . . ?
P1 N2 C29 C30 4.4(13) . . . . ?
P1 N2 C29 C34 -175.0(7) . . . . ?
P1 C5 C6 C7 175.1(9) . . . . ?
P1 C5 C10 C9 -175.2(8) . . . . ?
P1 C11 C12 C13 -177.4(7) . . . . ?
P1 C11 C16 C15 177.6(7) . . . . ?
P2 N3 C38 C39 114(2) . . . . ?
P2 N3 C38 C43 -71(3) . . . . ?
P2 N3 C38B C39B 83(4) . . . . ?
P2 N3 C38B C43B -101(3) . . . . ?
P2 C17 C18 C19 -179.1(7) . . . . ?
P2 C17 C22 C21 179.0(8) . . . . ?
P2 C23 C24 C25 174.2(9) . . . . ?
P2 C23 C28 C27 -175.6(8) . . . . ?
O1 C51 C52 C53 -37(3) . . . . ?
O1 C51B C52B C53B 29(6) . . . . ?
O2 C55 C56 C57 1(4) . . . . ?
O2 C55B C56B C57B -24(5) . . . . ?
N2 P1 C1 N1 0.9(6) . . . . ?
N2 P1 C1 C2 178.7(8) . . . . ?
N2 P1 C5 C6 -103.4(9) . . . . ?
N2 P1 C5 C10 70.6(8) . . . . ?
N2 P1 C11 C12 -5.9(8) . . . . ?
N2 P1 C11 C16 178.7(6) . . . . ?
N2 C29 C30 C31 177.0(8) . . . . ?
N2 C29 C34 Sm1 5.6(7) . . . . ?
N2 C29 C34 C33 -177.7(7) . . . . ?
N3 P2 C4 N1 -8.3(6) . . . . ?
N3 P2 C4 C3 173.7(8) . . . . ?
N3 P2 C17 C18 -31.8(8) . . . . ?
N3 P2 C17 C22 149.5(8) . . . . ?
N3 P2 C23 C24 -73.9(9) . . . . ?
N3 P2 C23 C28 103.6(8) . . . . ?
N3 C38 C39 C40 172.8(17) . . . . ?
N3 C38 C43 C42 -175(2) . . . . ?
N3 C38B C39B C40B 179(3) . . . . ?
N3 C38B C43B C42B -176(3) . . . . ?
C2 C3 C4 P2 178.0(6) . . . . ?
C2 C3 C4 N1 -0.1(9) . . . . ?
C1 P1 N2 Sm1 13.0(5) . . . . ?
C1 P1 N2 C29 179.5(8) . . . . ?
C1 P1 C5 C6 142.5(8) . . . . ?
C1 P1 C5 C10 -43.6(8) . . . . ?
C1 P1 C11 C12 108.7(7) . . . . ?
C1 P1 C11 C16 -66.7(7) . . . . ?
C1 N1 C4 P2 -178.6(5) . . . . ?
C1 N1 C4 C3 -0.1(9) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
C3 C2 C1 P1 -178.1(6) . . . . ?
C3 C2 C1 N1 -0.3(9) . . . . ?
C4 P2 N3 Sm1 0.1(4) . . . . ?
C4 P2 N3 C38 -176.6(12) . . . . ?
C4 P2 N3 C38B 166.5(16) . . . . ?
C4 P2 C17 C18 86.1(7) . . . . ?
C4 P2 C17 C22 -92.6(8) . . . . ?
C4 P2 C23 C24 168.5(8) . . . . ?
C4 P2 C23 C28 -14.0(8) . . . . ?
C4 N1 C1 P1 178.5(5) . . . . ?
C4 N1 C1 C2 0.2(8) . . . . ?
C5 P1 N2 Sm1 -104.3(5) . . . . ?
C5 P1 N2 C29 62.1(9) . . . . ?
C5 P1 C1 N1 124.0(6) . . . . ?
C5 P1 C1 C2 -58.2(9) . . . . ?
C5 P1 C11 C12 -135.3(7) . . . . ?
C5 P1 C11 C16 49.3(8) . . . . ?
C5 C6 C7 C8 1.0(19) . . . . ?
C6 C5 C10 C9 -0.9(15) . . . . ?
C6 C7 C8 C9 -4(2) . . . . ?
C7 C8 C9 C10 3.7(18) . . . . ?
C8 C9 C10 C5 -1.6(17) . . . . ?
C10 C5 C6 C7 1.2(16) . . . . ?
C11 P1 N2 Sm1 131.8(4) . . . . ?
C11 P1 N2 C29 -61.7(9) . . . . ?
C11 P1 C1 N1 -121.6(6) . . . . ?
C11 P1 C1 C2 56.1(9) . . . . ?
C11 P1 C5 C6 25.3(9) . . . . ?
C11 P1 C5 C10 -160.7(7) . . . . ?
C11 C12 C13 C14 0.9(14) . . . . ?
C12 C11 C16 C15 2.1(13) . . . . ?
C12 C13 C14 C15 -0.3(15) . . . . ?
C13 C14 C15 C16 0.5(16) . . . . ?
C14 C15 C16 C11 -1.5(15) . . . . ?
C16 C11 C12 C13 -1.8(13) . . . . ?
C17 P2 N3 Sm1 120.1(4) . . . . ?
C17 P2 N3 C38 -56.6(13) . . . . ?
C17 P2 N3 C38B -73.6(16) . . . . ?
C17 P2 C4 N1 -131.1(6) . . . . ?
C17 P2 C4 C3 50.8(9) . . . . ?
C17 P2 C23 C24 51.6(9) . . . . ?
C17 P2 C23 C28 -130.9(7) . . . . ?
C17 C18 C19 C20 -0.8(14) . . . . ?
C18 C17 C22 C21 0.3(15) . . . . ?
C18 C19 C20 C21 2.1(16) . . . . ?
C19 C20 C21 C22 -2.2(19) . . . . ?
C20 C21 C22 C17 0.9(17) . . . . ?
C22 C17 C18 C19 -0.3(13) . . . . ?
C23 P2 N3 Sm1 -119.1(4) . . . . ?
C23 P2 N3 C38 64.2(13) . . . . ?
C23 P2 N3 C38B 47.3(16) . . . . ?
C23 P2 C4 N1 114.6(6) . . . . ?
C23 P2 C4 C3 -63.5(9) . . . . ?
C23 P2 C17 C18 -157.5(7) . . . . ?
C23 P2 C17 C22 23.8(9) . . . . ?
C23 C24 C25 C26 2.2(19) . . . . ?
C24 C23 C28 C27 1.9(15) . . . . ?
C24 C25 C26 C27 0.5(19) . . . . ?
C25 C26 C27 C28 -1.9(18) . . . . ?
C26 C27 C28 C23 0.7(17) . . . . ?
C28 C23 C24 C25 -3.4(17) . . . . ?
C29 C30 C31 C32 1.6(13) . . . . ?
C30 C29 C34 Sm1 -173.8(7) . . . . ?
C30 C29 C34 C33 2.9(12) . . . . ?
C30 C31 C32 C33 0.9(14) . . . . ?
C30 C31 C32 C35 178.2(9) . . . . ?
C31 C32 C33 C34 -1.6(14) . . . . ?
C31 C32 C35 C37 -74.3(15) . . . . ?
C31 C32 C35 C36A 108(2) . . . . ?
C31 C32 C35 C36B 161(2) . . . . ?
C32 C33 C34 Sm1 172.5(10) . . . . ?
C32 C33 C34 C29 -0.2(14) . . . . ?
C33 C32 C35 C37 102.9(14) . . . . ?
C33 C32 C35 C36A -75(2) . . . . ?
C33 C32 C35 C36B -22(2) . . . . ?
C34 C29 C30 C31 -3.7(13) . . . . ?
C35 C32 C33 C34 -178.9(9) . . . . ?
C48 Si1 C47 Sm1 76.0(18) . . . . ?
C49 Si1 C47 Sm1 -49.8(19) . . . . ?
C50 Si1 C47 Sm1 -166.0(15) . . . . ?
C38 N3 C38B C39B -2(7) . . . . ?
C38 N3 C38B C43B 174(13) . . . . ?
C38 C39 C40 C41 2(3) . . . . ?
C39 C38 C43 C42 1(3) . . . . ?
C39 C40 C41 C42 2(3) . . . . ?
C39 C40 C41 C44 179.0(17) . . . . ?
C40 C41 C42 C43 -4(3) . . . . ?
C40 C41 C44 C45 114(3) . . . . ?
C40 C41 C44 C46 -131(3) . . . . ?
C41 C42 C43 C38 3(3) . . . . ?
C42 C41 C44 C45 -68(3) . . . . ?
C42 C41 C44 C46 46(3) . . . . ?
C43 C38 C39 C40 -3(3) . . . . ?
C44 C41 C42 C43 178.8(18) . . . . ?
C38B N3 C38 C39 -143(12) . . . . ?
C38B N3 C38 C43 32(9) . . . . ?
C38B C39B C40B C41B -1(5) . . . . ?
C39B C38B C43B C42B 0(6) . . . . ?
C39B C40B C41B C42B -2(5) . . . . ?
C39B C40B C41B C44B -172(3) . . . . ?
C40B C41B C42B C43B 4(5) . . . . ?
C40B C41B C44B C45B 72(4) . . . . ?
C40B C41B C44B C46B -71(4) . . . . ?
C41B C42B C43B C38B -3(5) . . . . ?
C42B C41B C44B C45B -98(3) . . . . ?
C42B C41B C44B C46B 119(3) . . . . ?
C43B C38B C39B C40B 2(6) . . . . ?
C44B C41B C42B C43B 175(2) . . . . ?
C55 O2 C58 C57 -2(3) . . . . ?
C55 O2 C55B C56B 116(5) . . . . ?
C55 O2 C58B C57B -43(4) . . . . ?
C55 C56 C57 C58 -2(4) . . . . ?
C56 C57 C58 O2 3(4) . . . . ?
C58 O2 C55 C56 1(3) . . . . ?
C58 O2 C55B C56B -14(4) . . . . ?
C58 O2 C58B C57B 49(3) . . . . ?
C55B O2 C55 C56 -50(3) . . . . ?
C55B O2 C58 C57 32(3) . . . . ?
C55B O2 C58B C57B 4(4) . . . . ?
C55B C56B C57B C58B 27(5) . . . . ?
C56B C57B C58B O2 -18(5) . . . . ?
C58B O2 C55 C56 48(3) . . . . ?
C58B O2 C58 C57 -106(3) . . . . ?
C58B O2 C55B C56B 17(5) . . . . ?
C51 O1 C54 C53 -5(3) . . . . ?
C51 O1 C51B C52B -106(4) . . . . ?
C51 O1 C54B C53B 64(4) . . . . ?
C51 C52 C53 C54 33(3) . . . . ?
C52 C53 C54 O1 -19(3) . . . . ?
C54 O1 C51 C52 25(2) . . . . ?
C54 O1 C51B C52B 20(4) . . . . ?
C54 O1 C54B C53B -47(3) . . . . ?
C51B O1 C51 C52 83(3) . . . . ?
C51B O1 C54 C53 -41(2) . . . . ?
C51B O1 C54B C53B 22(4) . . . . ?
C51B C52B C53B C54B -16(6) . . . . ?
C52B C53B C54B O1 -5(5) . . . . ?
C54B O1 C51 C52 -27(2) . . . . ?
C54B O1 C54 C53 74(3) . . . . ?
C54B O1 C51B C52B -30(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.532 0.000 0.000 557.6 83.2 ?
2 -0.609 0.500 0.500 557.6 83.2 ?

_database_code_depnum_ccdc_archive 'CCDC 991841'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3_ph13002
_audit_creation_date             2014-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.17 svn.r2891 for OlexSys, GUI svn.r4779)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C100 H100 N6 O2 P4 Sm2, 2(C6 H6)'
_chemical_formula_sum            'C112 H112 N6 O2 P4 Sm2'
_chemical_formula_weight         1998.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   15.9755(13)
_cell_length_b                   17.8486(15)
_cell_length_c                   17.3855(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.2030(10)
_cell_angle_gamma                90
_cell_volume                     4681.5(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9210
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48294
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.685
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8272
_reflns_number_total             9183
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9183
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0199
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+4.1613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0499
_refine_special_details          
;
The non-cyclometalated Pipp phenyl ring was disordered in two positions which could be refined with approximate 56:44 occupancy ratio.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5S-C4S = C6S-C5S = C6S-C1S = C1S-C2S = C2S-C3S = C3S-C4S
 1.39 with sigma of 0.003
3. Uiso/Uaniso restraints and constraints
C1S \\sim C2S \\sim C3S \\sim C4S \\sim C5S \\sim C6S: within 1.7A with sigma
of 0.007 and sigma for terminal atoms of 0.01
Uanis(C17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C17B)=Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(C21B)=
 Sof(H21B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=Sof(C25B)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C21)=Sof(H21)=
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C44(H44), C23(H23), C23B(H23B)
5.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C48(H48A,H48B), C47(H47A,H47B), C49(H49A,H49B)
5.c Aromatic/amide H refined with riding coordinates:
 C18B(H18B), C19B(H19B), C21B(H21B), C22B(H22B), C18(H18), C19(H19), C21(H21),
 C22(H22), C16(H16), C12(H12), C13(H13), C6(H6), C14(H14), C10(H10), C7(H7),
 C8(H8), C9(H9), C15(H15), C3(H3), C2(H2), C37(H37), C33(H33), C34(H34),
 C31(H31), C28(H28), C30(H30), C29(H29), C35(H35), C36(H36), C43(H43), C40(H40),
  C42(H42), C1S(H1S), C2S(H2S), C5S(H5S), C6S(H6S), C4S(H4S), C3S(H3S)
5.d Fitted hexagon refined as free rotating group:
 C17B(C18B,C19B,C20B,C21B,C22B), C17(C18,C19,C20,C21,C22)
5.e Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C45(H45A,H45B,H45C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C24B(H24D,H24E,H24F), C25B(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C17B C 0.7461(3) -0.0195(3) 0.0922(3) 0.0144(15) Uiso 0.439(7) 1 d . . P A 2
C18B C 0.7666(3) -0.0925(3) 0.1199(3) 0.0194(14) Uiso 0.439(7) 1 d G . P A 2
H18B H 0.8245 -0.1043 0.1551 0.023 Uiso 0.439(7) 1 calc R . P A 2
C19B C 0.7023(3) -0.1481(2) 0.0963(3) 0.0222(14) Uiso 0.439(7) 1 d G . P A 2
H19B H 0.7163 -0.1980 0.1152 0.027 Uiso 0.439(7) 1 calc R . P A 2
C20B C 0.6175(3) -0.1308(3) 0.0448(3) 0.0245(14) Uiso 0.439(7) 1 d G . P A 2
C21B C 0.5971(2) -0.0578(3) 0.0171(3) 0.0278(15) Uiso 0.439(7) 1 d G . P A 2
H21B H 0.5391 -0.0460 -0.0181 0.033 Uiso 0.439(7) 1 calc R . P A 2
C22B C 0.6614(3) -0.0022(2) 0.0407(3) 0.0264(15) Uiso 0.439(7) 1 d G . P A 2
H22B H 0.6474 0.0477 0.0218 0.032 Uiso 0.439(7) 1 calc R . P A 2
C17 C 0.7525(2) -0.02781(19) 0.1019(3) 0.0261(15) Uani 0.561(7) 1 d . U P A 1
C18 C 0.7814(2) -0.0988(2) 0.1319(3) 0.0317(12) Uani 0.561(7) 1 d G . P A 1
H18 H 0.8420 -0.1069 0.1623 0.038 Uiso 0.561(7) 1 calc R . P A 1
C19 C 0.7214(3) -0.15785(17) 0.1175(3) 0.0330(11) Uani 0.561(7) 1 d G . P A 1
H19 H 0.7412 -0.2064 0.1381 0.040 Uiso 0.561(7) 1 calc R . P A 1
C20 C 0.6327(2) -0.14593(19) 0.0731(3) 0.0341(11) Uani 0.561(7) 1 d G . P A 1
C21 C 0.60387(18) -0.0749(2) 0.0430(3) 0.0330(11) Uani 0.561(7) 1 d G . P A 1
H21 H 0.5432 -0.0668 0.0126 0.040 Uiso 0.561(7) 1 calc R . P A 1
C22 C 0.6638(2) -0.01589(18) 0.0574(3) 0.0289(10) Uani 0.561(7) 1 d G . P A 1
H22 H 0.6441 0.0326 0.0369 0.035 Uiso 0.561(7) 1 calc R . P A 1
Sm1 Sm 0.90365(2) 0.02671(2) 0.01120(2) 0.01683(3) Uani 1 1 d . . . . .
P1 P 0.83878(3) 0.09248(3) 0.18247(3) 0.02010(10) Uani 1 1 d . . . . .
C1 C 0.92734(13) 0.14703(11) 0.17302(12) 0.0224(4) Uani 1 1 d . . . . .
C11 C 0.87065(13) 0.04784(11) 0.28167(12) 0.0226(4) Uani 1 1 d . . . . .
C16 C 0.92334(14) -0.01591(12) 0.29281(13) 0.0291(5) Uani 1 1 d . . . . .
H16 H 0.9441 -0.0326 0.2504 0.035 Uiso 1 1 calc R . . . .
C5 C 0.74847(13) 0.15312(11) 0.18545(12) 0.0239(4) Uani 1 1 d . . . . .
C12 C 0.84393(15) 0.07288(13) 0.34576(13) 0.0327(5) Uani 1 1 d . . . . .
H12 H 0.8100 0.1175 0.3399 0.039 Uiso 1 1 calc R . . . .
C13 C 0.86667(17) 0.03291(15) 0.41839(14) 0.0401(6) Uani 1 1 d . . . . .
H13 H 0.8480 0.0502 0.4619 0.048 Uiso 1 1 calc R . . . .
C6 C 0.75413(15) 0.23060(12) 0.18191(14) 0.0311(5) Uani 1 1 d . . . . .
H6 H 0.8048 0.2533 0.1746 0.037 Uiso 1 1 calc R . . . .
C14 C 0.91602(16) -0.03150(14) 0.42738(14) 0.0375(5) Uani 1 1 d . . . . .
H14 H 0.9297 -0.0597 0.4763 0.045 Uiso 1 1 calc R . . . .
C10 C 0.67257(14) 0.12100(13) 0.19443(13) 0.0304(5) Uani 1 1 d . . . . .
H10 H 0.6675 0.0680 0.1960 0.036 Uiso 1 1 calc R . . . .
C7 C 0.68549(17) 0.27479(14) 0.18905(16) 0.0428(6) Uani 1 1 d . . . . .
H7 H 0.6896 0.3278 0.1868 0.051 Uiso 1 1 calc R . . . .
C8 C 0.61187(16) 0.24277(14) 0.19929(15) 0.0412(6) Uani 1 1 d . . . . .
H8 H 0.5658 0.2736 0.2052 0.049 Uiso 1 1 calc R . . . .
C9 C 0.60468(15) 0.16582(14) 0.20107(14) 0.0369(5) Uani 1 1 d . . . . .
H9 H 0.5530 0.1436 0.2069 0.044 Uiso 1 1 calc R . . . .
C15 C 0.94563(16) -0.05514(13) 0.36524(14) 0.0352(5) Uani 1 1 d . . . . .
H15 H 0.9816 -0.0987 0.3723 0.042 Uiso 1 1 calc R . . . .
N1 N 0.95273(10) 0.13330(9) 0.10676(9) 0.0203(3) Uani 1 1 d . . . . .
N2 N 0.81681(11) 0.03343(9) 0.10928(10) 0.0217(3) Uani 1 1 d . . . . .
C3 C 1.04051(16) 0.22377(14) 0.18311(14) 0.0373(6) Uani 1 1 d . . . . .
H3 H 1.0854 0.2609 0.2011 0.045 Uiso 1 1 calc R . . . .
C4 C 1.02229(13) 0.17981(10) 0.11334(11) 0.0205(4) Uani 1 1 d . . . . .
C2 C 0.97999(16) 0.20269(14) 0.22145(14) 0.0390(6) Uani 1 1 d . . . . .
H2 H 0.9756 0.2224 0.2707 0.047 Uiso 1 1 calc R . . . .
P2 P 1.07926(3) 0.16804(3) 0.04159(3) 0.01774(10) Uani 1 1 d . . . . .
C32 C 1.08113(13) 0.25740(10) -0.00666(11) 0.0218(4) Uani 1 1 d . . . . .
C37 C 1.15178(15) 0.27509(12) -0.03340(14) 0.0326(5) Uani 1 1 d . . . . .
H37 H 1.2025 0.2436 -0.0199 0.039 Uiso 1 1 calc R . . . .
C33 C 1.00826(15) 0.30440(12) -0.02594(13) 0.0320(5) Uani 1 1 d . . . . .
H33 H 0.9603 0.2932 -0.0069 0.038 Uiso 1 1 calc R . . . .
C34 C 1.00508(19) 0.36798(14) -0.07314(15) 0.0447(6) Uani 1 1 d . . . . .
H34 H 0.9546 0.3998 -0.0870 0.054 Uiso 1 1 calc R . . . .
C26 C 1.19138(12) 0.13891(11) 0.09322(11) 0.0207(4) Uani 1 1 d . . . . .
C27 C 1.21410(13) 0.06523(11) 0.07877(12) 0.0225(4) Uani 1 1 d . . . . .
C31 C 1.24868(14) 0.18871(12) 0.14875(13) 0.0285(4) Uani 1 1 d . . . . .
H31 H 1.2296 0.2380 0.1552 0.034 Uiso 1 1 calc R . . . .
C28 C 1.30177(14) 0.04593(12) 0.12644(14) 0.0297(5) Uani 1 1 d . . . . .
H28 H 1.3226 -0.0026 0.1194 0.036 Uiso 1 1 calc R . . . .
C30 C 1.33291(15) 0.16528(13) 0.19385(14) 0.0346(5) Uani 1 1 d . . . . .
H30 H 1.3723 0.1980 0.2320 0.041 Uiso 1 1 calc R . . . .
C29 C 1.35901(14) 0.09322(13) 0.18263(15) 0.0361(5) Uani 1 1 d . . . . .
H29 H 1.4165 0.0762 0.2137 0.043 Uiso 1 1 calc R . . . .
C35 C 1.0751(2) 0.38476(13) -0.09968(15) 0.0451(6) Uani 1 1 d . . . . .
H35 H 1.0730 0.4282 -0.1318 0.054 Uiso 1 1 calc R . . . .
C36 C 1.14775(18) 0.33909(14) -0.07991(15) 0.0445(6) Uani 1 1 d . . . . .
H36 H 1.1960 0.3512 -0.0982 0.053 Uiso 1 1 calc R . . . .
O1 O 0.79416(11) 0.13122(9) -0.05920(9) 0.0367(4) Uani 1 1 d . . . . .
C50 C 0.76145(15) 0.14851(14) -0.14431(13) 0.0354(5) Uani 1 1 d . . . . .
H50A H 0.6990 0.1323 -0.1689 0.042 Uiso 1 1 calc R . . . .
H50B H 0.7977 0.1238 -0.1735 0.042 Uiso 1 1 calc R . . . .
C48 C 0.74018(19) 0.25657(14) -0.07654(16) 0.0478(6) Uani 1 1 d . . . . .
H48A H 0.7718 0.3027 -0.0512 0.057 Uiso 1 1 calc R . . . .
H48B H 0.6756 0.2660 -0.0945 0.057 Uiso 1 1 calc R . . . .
C47 C 0.7648(2) 0.19146(15) -0.01785(15) 0.0528(8) Uani 1 1 d . . . . .
H47A H 0.8129 0.2061 0.0324 0.063 Uiso 1 1 calc R . . . .
H47B H 0.7130 0.1753 -0.0029 0.063 Uiso 1 1 calc R . . . .
C49 C 0.76906(19) 0.23163(16) -0.14731(16) 0.0500(7) Uani 1 1 d . . . . .
H49A H 0.7294 0.2520 -0.1996 0.060 Uiso 1 1 calc R . . . .
H49B H 0.8308 0.2472 -0.1396 0.060 Uiso 1 1 calc R . . . .
C38 C 0.98403(12) 0.09600(10) -0.10525(11) 0.0189(4) Uani 1 1 d . . . . .
C43 C 0.97334(13) 0.14934(11) -0.16723(11) 0.0225(4) Uani 1 1 d . . . . .
H43 H 1.0005 0.1973 -0.1557 0.027 Uiso 1 1 calc R . . . .
N3 N 1.02851(10) 0.10293(8) -0.02016(9) 0.0189(3) Uani 1 1 d . . . . .
C39 C 0.94895(12) 0.02292(10) -0.12160(11) 0.0197(4) Uani 1 1 d . . . . .
C40 C 0.89910(13) 0.00653(11) -0.20242(12) 0.0229(4) Uani 1 1 d . . . . .
H40 H 0.8753 -0.0425 -0.2151 0.027 Uiso 1 1 calc R . . . .
C41 C 0.88271(13) 0.05906(12) -0.26530(12) 0.0243(4) Uani 1 1 d . . . . .
C42 C 0.92188(13) 0.12980(11) -0.24580(12) 0.0249(4) Uani 1 1 d . . . . .
H42 H 0.9129 0.1658 -0.2880 0.030 Uiso 1 1 calc R . . . .
C44 C 0.82186(16) 0.04244(13) -0.35150(13) 0.0357(5) Uani 1 1 d . . . . .
H44 H 0.8382 0.0776 -0.3890 0.043 Uiso 1 1 calc R . . . .
C46 C 0.8316(2) -0.03706(15) -0.37938(15) 0.0504(7) Uani 1 1 d . . . . .
H46A H 0.8941 -0.0470 -0.3721 0.076 Uiso 1 1 calc GR . . . .
H46B H 0.7963 -0.0425 -0.4370 0.076 Uiso 1 1 calc GR . . . .
H46C H 0.8107 -0.0728 -0.3469 0.076 Uiso 1 1 calc GR . . . .
C45 C 0.72533(18) 0.05812(19) -0.35922(17) 0.0595(8) Uani 1 1 d . . . . .
H45A H 0.6875 0.0501 -0.4157 0.089 Uiso 1 1 calc GR . . . .
H45B H 0.7196 0.1101 -0.3435 0.089 Uiso 1 1 calc GR . . . .
H45C H 0.7071 0.0242 -0.3233 0.089 Uiso 1 1 calc GR . . . .
C1S C 1.0106(2) 0.43150(16) 0.21709(17) 0.0674(9) Uani 1 1 d D . . . .
H1S H 1.0719 0.4371 0.2466 0.081 Uiso 1 1 calc R . . . .
C2S C 0.9489(2) 0.43657(17) 0.25699(19) 0.0766(10) Uani 1 1 d D . . . .
H2S H 0.9678 0.4453 0.3140 0.092 Uiso 1 1 calc R . . . .
C5S C 0.89456(15) 0.41080(15) 0.09191(17) 0.0501(6) Uani 1 1 d D . . . .
H5S H 0.8760 0.4017 0.0349 0.060 Uiso 1 1 calc R . . . .
C6S C 0.98309(16) 0.41831(16) 0.13476(16) 0.0568(7) Uani 1 1 d D . . . .
H6S H 1.0255 0.4144 0.1074 0.068 Uiso 1 1 calc R . . . .
C4S C 0.83265(19) 0.41626(16) 0.13066(18) 0.0586(7) Uani 1 1 d D . . . .
H4S H 0.7714 0.4114 0.1005 0.070 Uiso 1 1 calc R . . . .
C3S C 0.8596(2) 0.42892(17) 0.21360(19) 0.0734(9) Uani 1 1 d D . . . .
H3S H 0.8169 0.4324 0.2408 0.088 Uiso 1 1 calc R . . . .
C23 C 0.5703(3) -0.2149(3) 0.0564(4) 0.0446(15) Uani 0.561(7) 1 d . . P A 1
H23 H 0.5895 -0.2449 0.1078 0.054 Uiso 0.561(7) 1 calc R . P A 1
C24 C 0.5870(7) -0.2651(5) -0.0086(7) 0.051(2) Uani 0.561(7) 1 d . . P A 1
H24A H 0.5490 -0.3096 -0.0169 0.076 Uiso 0.561(7) 1 calc GR . P A 1
H24B H 0.6493 -0.2806 0.0094 0.076 Uiso 0.561(7) 1 calc GR . P A 1
H24C H 0.5732 -0.2374 -0.0599 0.076 Uiso 0.561(7) 1 calc GR . P A 1
C25 C 0.4750(4) -0.1968(3) 0.0413(4) 0.0577(19) Uani 0.561(7) 1 d . . P A 1
H25A H 0.4694 -0.1675 0.0871 0.087 Uiso 0.561(7) 1 calc GR . P A 1
H25B H 0.4411 -0.2433 0.0359 0.087 Uiso 0.561(7) 1 calc GR . P A 1
H25C H 0.4521 -0.1675 -0.0090 0.087 Uiso 0.561(7) 1 calc GR . P A 1
C23B C 0.5488(4) -0.1941(3) 0.0129(4) 0.0283(14) Uiso 0.439(7) 1 d . . P A 2
H23B H 0.4941 -0.1719 -0.0267 0.034 Uiso 0.439(7) 1 calc R . P A 2
C24B C 0.5792(11) -0.2549(9) -0.0280(9) 0.047(3) Uiso 0.439(7) 1 d . . P A 2
H24D H 0.5970 -0.2343 -0.0725 0.070 Uiso 0.439(7) 1 calc GR . P A 2
H24E H 0.5310 -0.2909 -0.0500 0.070 Uiso 0.439(7) 1 calc GR . P A 2
H24F H 0.6299 -0.2801 0.0113 0.070 Uiso 0.439(7) 1 calc GR . P A 2
C25B C 0.5241(5) -0.2290(4) 0.0846(4) 0.050(2) Uiso 0.439(7) 1 d . . P A 2
H25D H 0.5779 -0.2479 0.1259 0.075 Uiso 0.439(7) 1 calc GR . P A 2
H25E H 0.4825 -0.2705 0.0642 0.075 Uiso 0.439(7) 1 calc GR . P A 2
H25F H 0.4965 -0.1908 0.1088 0.075 Uiso 0.439(7) 1 calc GR . 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
C17B C18B 1.3900 . ?
C17B C22B 1.3900 . ?
C17B N2 1.427(4) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.3900 . ?
C19B H19B 0.9500 . ?
C19B C20B 1.3900 . ?
C20B C21B 1.3900 . ?
C20B C23B 1.546(6) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.3900 . ?
C22B H22B 0.9500 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C17 N2 1.476(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 C23 1.550(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
Sm1 Sm1 3.3655(3) 3_755 ?
Sm1 N1 2.4774(16) . ?
Sm1 N2 2.5303(16) . ?
Sm1 C27 2.5967(19) 3_755 ?
Sm1 O1 2.5746(15) . ?
Sm1 C38 2.9597(18) 3_755 ?
Sm1 C38 2.9979(18) . ?
Sm1 N3 2.5380(15) 3_755 ?
Sm1 N3 2.6158(15) . ?
Sm1 C39 2.6532(19) 3_755 ?
Sm1 C39 2.6378(18) . ?
P1 C1 1.769(2) . ?
P1 C11 1.814(2) . ?
P1 C5 1.818(2) . ?
P1 N2 1.5999(16) . ?
C1 N1 1.363(2) . ?
C1 C2 1.392(3) . ?
C11 C16 1.391(3) . ?
C11 C12 1.391(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.381(3) . ?
C5 C6 1.389(3) . ?
C5 C10 1.396(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.383(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9500 . ?
C15 H15 0.9500 . ?
N1 C4 1.361(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(3) . ?
C3 C2 1.394(3) . ?
C4 P2 1.7819(19) . ?
C2 H2 0.9500 . ?
P2 C32 1.8070(19) . ?
P2 C26 1.796(2) . ?
P2 N3 1.6086(15) . ?
C32 C37 1.391(3) . ?
C32 C33 1.384(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.389(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(4) . ?
C26 C27 1.409(3) . ?
C26 C31 1.407(3) . ?
C27 Sm1 2.5967(19) 3_755 ?
C27 C28 1.415(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.381(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.385(3) . ?
C29 H29 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.366(4) . ?
C36 H36 0.9500 . ?
O1 C50 1.431(3) . ?
O1 C47 1.454(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.491(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.511(3) . ?
C48 C49 1.516(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C38 Sm1 2.9597(18) 3_755 ?
C38 C43 1.406(3) . ?
C38 N3 1.420(2) . ?
C38 C39 1.411(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.387(3) . ?
N3 Sm1 2.5381(15) 3_755 ?
C39 Sm1 2.6533(19) 3_755 ?
C39 C40 1.399(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.398(3) . ?
C41 C42 1.400(3) . ?
C41 C44 1.523(3) . ?
C42 H42 0.9500 . ?
C44 H44 1.0000 . ?
C44 C46 1.524(3) . ?
C44 C45 1.529(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C1S H1S 0.9500 . ?
C1S C2S 1.382(3) . ?
C1S C6S 1.372(2) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.384(3) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.371(2) . ?
C5S C4S 1.371(2) . ?
C6S H6S 0.9500 . ?
C4S H4S 0.9500 . ?
C4S C3S 1.381(3) . ?
C3S H3S 0.9500 . ?
C23 H23 1.0000 . ?
C23 C24 1.533(12) . ?
C23 C25 1.492(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23B H23B 1.0000 . ?
C23B C24B 1.463(17) . ?
C23B C25B 1.557(9) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 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
C18B C17B C22B 120.0 . . ?
C18B C17B N2 117.9(3) . . ?
C22B C17B N2 121.6(3) . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C19B C20B C23B 119.7(4) . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B C23B 120.1(4) . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C17B C22B H22B 120.0 . . ?
C21B C22B C17B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 N2 120.5(2) . . ?
C22 C17 N2 119.2(2) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C23 117.3(3) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 C23 122.7(3) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
N1 Sm1 Sm1 101.27(4) . 3_755 ?
N1 Sm1 N2 68.56(5) . . ?
N1 Sm1 C27 153.65(6) . 3_755 ?
N1 Sm1 O1 77.18(5) . . ?
N1 Sm1 C38 101.37(5) . 3_755 ?
N1 Sm1 C38 91.41(5) . . ?
N1 Sm1 N3 128.64(5) . 3_755 ?
N1 Sm1 N3 69.24(5) . . ?
N1 Sm1 C39 76.20(5) . 3_755 ?
N1 Sm1 C39 119.29(5) . . ?
N2 Sm1 Sm1 144.74(4) . 3_755 ?
N2 Sm1 C27 89.25(6) . 3_755 ?
N2 Sm1 O1 81.30(5) . . ?
N2 Sm1 C38 152.51(5) . . ?
N2 Sm1 C38 91.72(5) . 3_755 ?
N2 Sm1 N3 108.64(5) . 3_755 ?
N2 Sm1 N3 137.77(5) . . ?
N2 Sm1 C39 94.66(5) . 3_755 ?
N2 Sm1 C39 163.76(6) . . ?
C27 Sm1 Sm1 105.08(4) 3_755 3_755 ?
C27 Sm1 C38 93.01(6) 3_755 3_755 ?
C27 Sm1 C38 103.90(6) 3_755 . ?
C27 Sm1 N3 130.85(5) 3_755 . ?
C27 Sm1 C39 79.01(6) 3_755 . ?
C27 Sm1 C39 121.30(6) 3_755 3_755 ?
O1 Sm1 Sm1 130.88(4) . 3_755 ?
O1 Sm1 C27 85.83(6) . 3_755 ?
O1 Sm1 C38 75.81(5) . . ?
O1 Sm1 C38 172.93(5) . 3_755 ?
O1 Sm1 N3 88.25(5) . . ?
O1 Sm1 C39 152.66(5) . 3_755 ?
O1 Sm1 C39 86.65(5) . . ?
C38 Sm1 Sm1 56.14(4) 3_755 3_755 ?
C38 Sm1 Sm1 55.07(3) . 3_755 ?
C38 Sm1 C38 111.21(4) 3_755 . ?
N3 Sm1 Sm1 48.24(3) . 3_755 ?
N3 Sm1 Sm1 50.24(3) 3_755 3_755 ?
N3 Sm1 C27 70.79(6) 3_755 3_755 ?
N3 Sm1 O1 154.06(5) 3_755 . ?
N3 Sm1 C38 28.27(5) . . ?
N3 Sm1 C38 28.65(5) 3_755 3_755 ?
N3 Sm1 C38 97.74(5) . 3_755 ?
N3 Sm1 C38 98.53(5) 3_755 . ?
N3 Sm1 N3 98.48(4) 3_755 . ?
N3 Sm1 C39 76.60(5) . 3_755 ?
N3 Sm1 C39 78.21(5) 3_755 . ?
N3 Sm1 C39 52.54(5) 3_755 3_755 ?
N3 Sm1 C39 51.93(5) . . ?
C39 Sm1 Sm1 50.70(4) . 3_755 ?
C39 Sm1 Sm1 50.30(4) 3_755 3_755 ?
C39 Sm1 C38 99.99(5) . 3_755 ?
C39 Sm1 C38 28.46(5) 3_755 3_755 ?
C39 Sm1 C38 98.68(5) 3_755 . ?
C39 Sm1 C38 28.08(5) . . ?
C39 Sm1 C39 101.00(5) . 3_755 ?
C1 P1 C11 110.31(9) . . ?
C1 P1 C5 109.96(9) . . ?
C11 P1 C5 102.22(9) . . ?
N2 P1 C1 105.16(9) . . ?
N2 P1 C11 112.73(9) . . ?
N2 P1 C5 116.51(9) . . ?
N1 C1 P1 116.67(14) . . ?
N1 C1 C2 110.54(17) . . ?
C2 C1 P1 132.79(16) . . ?
C16 C11 P1 117.36(15) . . ?
C16 C11 C12 118.84(19) . . ?
C12 C11 P1 123.79(16) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.3(2) . . ?
C15 C16 H16 119.9 . . ?
C6 C5 P1 121.86(16) . . ?
C6 C5 C10 119.06(19) . . ?
C10 C5 P1 119.04(16) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(2) . . ?
C7 C6 H6 120.1 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(2) . . ?
C15 C14 H14 120.0 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(2) . . ?
C9 C8 H8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 120.0 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C1 N1 Sm1 126.02(12) . . ?
C4 N1 Sm1 126.45(12) . . ?
C4 N1 C1 106.31(15) . . ?
C17B N2 Sm1 113.6(3) . . ?
C17B N2 P1 123.6(3) . . ?
C17 N2 Sm1 115.2(2) . . ?
C17 N2 P1 121.4(2) . . ?
P1 N2 Sm1 122.81(8) . . ?
C4 C3 H3 126.7 . . ?
C4 C3 C2 106.57(19) . . ?
C2 C3 H3 126.7 . . ?
N1 C4 C3 110.35(17) . . ?
N1 C4 P2 117.38(14) . . ?
C3 C4 P2 131.89(16) . . ?
C1 C2 C3 106.23(18) . . ?
C1 C2 H2 126.9 . . ?
C3 C2 H2 126.9 . . ?
C4 P2 C32 108.13(9) . . ?
C4 P2 C26 109.83(9) . . ?
C26 P2 C32 108.74(9) . . ?
N3 P2 C4 106.92(9) . . ?
N3 P2 C32 114.18(8) . . ?
N3 P2 C26 108.98(9) . . ?
C37 C32 P2 119.65(16) . . ?
C33 C32 P2 120.43(16) . . ?
C33 C32 C37 119.47(19) . . ?
C32 C37 H37 120.2 . . ?
C36 C37 C32 119.6(2) . . ?
C36 C37 H37 120.2 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(2) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.0 . . ?
C27 C26 P2 117.01(14) . . ?
C31 C26 P2 118.48(15) . . ?
C31 C26 C27 124.38(18) . . ?
C26 C27 Sm1 121.29(13) . 3_755 ?
C26 C27 C28 112.72(17) . . ?
C28 C27 Sm1 125.46(14) . 3_755 ?
C26 C31 H31 120.3 . . ?
C30 C31 C26 119.40(19) . . ?
C30 C31 H31 120.3 . . ?
C27 C28 H28 117.9 . . ?
C29 C28 C27 124.2(2) . . ?
C29 C28 H28 117.9 . . ?
C31 C30 H30 120.5 . . ?
C31 C30 C29 118.9(2) . . ?
C29 C30 H30 120.5 . . ?
C28 C29 C30 120.4(2) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.7(2) . . ?
C35 C36 H36 119.7 . . ?
C50 O1 Sm1 127.42(13) . . ?
C50 O1 C47 106.51(17) . . ?
C47 O1 Sm1 125.43(13) . . ?
O1 C50 H50A 110.9 . . ?
O1 C50 H50B 110.9 . . ?
O1 C50 C49 104.15(19) . . ?
H50A C50 H50B 108.9 . . ?
C49 C50 H50A 110.9 . . ?
C49 C50 H50B 110.9 . . ?
H48A C48 H48B 109.0 . . ?
C47 C48 H48A 111.0 . . ?
C47 C48 H48B 111.0 . . ?
C47 C48 C49 103.9(2) . . ?
C49 C48 H48A 111.0 . . ?
C49 C48 H48B 111.0 . . ?
O1 C47 C48 106.84(19) . . ?
O1 C47 H47A 110.4 . . ?
O1 C47 H47B 110.4 . . ?
C48 C47 H47A 110.4 . . ?
C48 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
C50 C49 C48 102.3(2) . . ?
C50 C49 H49A 111.3 . . ?
C50 C49 H49B 111.3 . . ?
C48 C49 H49A 111.3 . . ?
C48 C49 H49B 111.3 . . ?
H49A C49 H49B 109.2 . . ?
Sm1 C38 Sm1 68.79(4) 3_755 . ?
C43 C38 Sm1 145.43(13) . 3_755 ?
C43 C38 Sm1 145.71(13) . . ?
C43 C38 N3 129.24(17) . . ?
C43 C38 C39 122.11(17) . . ?
N3 C38 Sm1 60.74(9) . . ?
N3 C38 Sm1 58.96(9) . 3_755 ?
C39 C38 Sm1 61.63(10) . . ?
C39 C38 Sm1 63.62(10) . 3_755 ?
C39 C38 N3 108.65(16) . . ?
C38 C43 H43 121.1 . . ?
C42 C43 C38 117.89(18) . . ?
C42 C43 H43 121.1 . . ?
Sm1 N3 Sm1 81.52(4) 3_755 . ?
P2 N3 Sm1 119.22(8) . . ?
P2 N3 Sm1 120.42(8) . 3_755 ?
C38 N3 Sm1 90.99(10) . . ?
C38 N3 Sm1 92.39(10) . 3_755 ?
C38 N3 P2 136.69(13) . . ?
Sm1 C39 Sm1 79.00(5) . 3_755 ?
C38 C39 Sm1 87.92(11) . 3_755 ?
C38 C39 Sm1 90.29(11) . . ?
C40 C39 Sm1 137.15(13) . 3_755 ?
C40 C39 Sm1 130.91(13) . . ?
C40 C39 C38 116.91(17) . . ?
C39 C40 H40 118.5 . . ?
C41 C40 C39 122.92(18) . . ?
C41 C40 H40 118.5 . . ?
C40 C41 C42 117.48(18) . . ?
C40 C41 C44 122.24(19) . . ?
C42 C41 C44 120.24(18) . . ?
C43 C42 C41 122.54(18) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C41 C44 H44 107.5 . . ?
C41 C44 C46 113.3(2) . . ?
C41 C44 C45 110.46(19) . . ?
C46 C44 H44 107.5 . . ?
C46 C44 C45 110.4(2) . . ?
C45 C44 H44 107.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C6S C1S C2S 119.9(3) . . ?
C1S C2S H2S 120.1 . . ?
C1S C2S C3S 119.8(3) . . ?
C3S C2S H2S 120.1 . . ?
C6S C5S H5S 119.7 . . ?
C6S C5S C4S 120.5(3) . . ?
C4S C5S H5S 119.7 . . ?
C1S C6S H6S 119.9 . . ?
C5S C6S C1S 120.1(3) . . ?
C5S C6S H6S 119.9 . . ?
C5S C4S H4S 120.1 . . ?
C5S C4S C3S 119.8(3) . . ?
C3S C4S H4S 120.1 . . ?
C2S C3S H3S 120.1 . . ?
C4S C3S C2S 119.8(3) . . ?
C4S C3S H3S 120.1 . . ?
C20 C23 H23 105.6 . . ?
C24 C23 C20 110.2(5) . . ?
C24 C23 H23 105.6 . . ?
C25 C23 C20 114.6(4) . . ?
C25 C23 H23 105.6 . . ?
C25 C23 C24 114.3(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20B C23B H23B 108.3 . . ?
C20B C23B C25B 110.0(5) . . ?
C24B C23B C20B 114.0(8) . . ?
C24B C23B H23B 108.3 . . ?
C24B C23B C25B 107.6(7) . . ?
C25B C23B H23B 108.3 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17B C18B C19B C20B 0.0 . . . . ?
C18B C17B C22B C21B 0.0 . . . . ?
C18B C17B N2 C17 -21(3) . . . . ?
C18B C17B N2 Sm1 81.7(3) . . . . ?
C18B C17B N2 P1 -99.1(3) . . . . ?
C18B C19B C20B C21B 0.0 . . . . ?
C18B C19B C20B C23B 174.7(4) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C19B C20B C23B C24B -54.4(8) . . . . ?
C19B C20B C23B C25B 66.7(6) . . . . ?
C20B C21B C22B C17B 0.0 . . . . ?
C21B C20B C23B C24B 120.4(7) . . . . ?
C21B C20B C23B C25B -118.6(5) . . . . ?
C22B C17B C18B C19B 0.0 . . . . ?
C22B C17B N2 C17 167(3) . . . . ?
C22B C17B N2 Sm1 -90.1(4) . . . . ?
C22B C17B N2 P1 89.0(4) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C18 C17 N2 C17B 156(3) . . . . ?
C18 C17 N2 Sm1 75.6(3) . . . . ?
C18 C17 N2 P1 -96.1(3) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 C23 177.6(4) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C23 C24 -74.0(6) . . . . ?
C19 C20 C23 C25 155.4(5) . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C21 C20 C23 C24 103.6(6) . . . . ?
C21 C20 C23 C25 -27.0(6) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C22 C17 N2 C17B -17(3) . . . . ?
C22 C17 N2 Sm1 -98.0(3) . . . . ?
C22 C17 N2 P1 90.3(3) . . . . ?
Sm1 N1 C4 C3 -168.70(15) . . . . ?
Sm1 N1 C4 P2 5.1(2) . . . . ?
Sm1 C27 C28 C29 -170.35(17) 3_755 . . . ?
Sm1 O1 C50 C49 -134.38(17) . . . . ?
Sm1 O1 C47 C48 153.16(17) . . . . ?
Sm1 C38 C43 C42 -81.7(3) . . . . ?
Sm1 C38 C43 C42 93.2(3) 3_755 . . . ?
Sm1 C38 N3 Sm1 81.56(5) . . . 3_755 ?
Sm1 C38 N3 Sm1 -81.56(5) 3_755 . . . ?
Sm1 C38 N3 P2 141.6(2) 3_755 . . . ?
Sm1 C38 N3 P2 -136.89(19) . . . . ?
Sm1 C38 C39 Sm1 -78.98(5) . . . 3_755 ?
Sm1 C38 C39 Sm1 78.98(5) 3_755 . . . ?
Sm1 C38 C39 C40 137.48(18) . . . . ?
Sm1 C38 C39 C40 -143.54(18) 3_755 . . . ?
Sm1 C39 C40 C41 115.85(19) . . . . ?
Sm1 C39 C40 C41 -119.9(2) 3_755 . . . ?
P1 C1 N1 Sm1 -10.5(2) . . . . ?
P1 C1 N1 C4 -178.49(14) . . . . ?
P1 C1 C2 C3 178.67(19) . . . . ?
P1 C11 C16 C15 -176.18(17) . . . . ?
P1 C11 C12 C13 176.01(18) . . . . ?
P1 C5 C6 C7 -176.34(18) . . . . ?
P1 C5 C10 C9 176.70(17) . . . . ?
C1 P1 C11 C16 -78.77(18) . . . . ?
C1 P1 C11 C12 102.59(19) . . . . ?
C1 P1 C5 C6 -1.0(2) . . . . ?
C1 P1 C5 C10 -178.71(16) . . . . ?
C1 P1 N2 C17B -177.0(3) . . . . ?
C1 P1 N2 C17 173.2(2) . . . . ?
C1 P1 N2 Sm1 2.07(12) . . . . ?
C1 N1 C4 C3 -0.7(2) . . . . ?
C1 N1 C4 P2 173.00(14) . . . . ?
C11 P1 C1 N1 126.64(15) . . . . ?
C11 P1 C1 C2 -52.2(3) . . . . ?
C11 P1 C5 C6 116.15(18) . . . . ?
C11 P1 C5 C10 -61.55(18) . . . . ?
C11 P1 N2 C17B 62.8(3) . . . . ?
C11 P1 N2 C17 53.0(2) . . . . ?
C11 P1 N2 Sm1 -118.16(10) . . . . ?
C11 C16 C15 C14 -0.1(3) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C16 C11 C12 C13 -2.6(3) . . . . ?
C5 P1 C1 N1 -121.37(15) . . . . ?
C5 P1 C1 C2 59.8(3) . . . . ?
C5 P1 C11 C16 164.32(16) . . . . ?
C5 P1 C11 C12 -14.3(2) . . . . ?
C5 P1 N2 C17B -54.9(3) . . . . ?
C5 P1 N2 C17 -64.8(2) . . . . ?
C5 P1 N2 Sm1 124.10(10) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C5 C10 C9 C8 -0.4(3) . . . . ?
C12 C11 C16 C15 2.5(3) . . . . ?
C12 C13 C14 C15 2.2(4) . . . . ?
C13 C14 C15 C16 -2.3(4) . . . . ?
C6 C5 C10 C9 -1.1(3) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C10 C5 C6 C7 1.4(3) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
N1 C1 C2 C3 -0.2(3) . . . . ?
N1 C4 P2 C32 125.81(15) . . . . ?
N1 C4 P2 C26 -115.67(15) . . . . ?
N1 C4 P2 N3 2.44(17) . . . . ?
N2 C17B C18B C19B -172.0(5) . . . . ?
N2 C17B C22B C21B 171.7(5) . . . . ?
N2 C17 C18 C19 -173.6(4) . . . . ?
N2 C17 C22 C21 173.6(4) . . . . ?
N2 P1 C1 N1 4.82(18) . . . . ?
N2 P1 C1 C2 -174.0(2) . . . . ?
N2 P1 C11 C16 38.45(19) . . . . ?
N2 P1 C11 C12 -140.19(18) . . . . ?
N2 P1 C5 C6 -120.49(18) . . . . ?
N2 P1 C5 C10 61.80(19) . . . . ?
C3 C4 P2 C32 -62.1(2) . . . . ?
C3 C4 P2 C26 56.4(2) . . . . ?
C3 C4 P2 N3 174.6(2) . . . . ?
C4 C3 C2 C1 -0.3(3) . . . . ?
C4 P2 C32 C37 149.36(17) . . . . ?
C4 P2 C32 C33 -38.40(19) . . . . ?
C4 P2 C26 C27 111.10(15) . . . . ?
C4 P2 C26 C31 -64.96(18) . . . . ?
C4 P2 N3 Sm1 -8.09(11) . . . . ?
C4 P2 N3 Sm1 -105.70(10) . . . 3_755 ?
C4 P2 N3 C38 120.38(19) . . . . ?
C2 C1 N1 Sm1 168.59(15) . . . . ?
C2 C1 N1 C4 0.6(2) . . . . ?
C2 C3 C4 N1 0.6(3) . . . . ?
C2 C3 C4 P2 -171.90(18) . . . . ?
P2 C32 C37 C36 171.50(18) . . . . ?
P2 C32 C33 C34 -170.93(18) . . . . ?
P2 C26 C27 Sm1 -3.8(2) . . . 3_755 ?
P2 C26 C27 C28 -175.82(15) . . . . ?
P2 C26 C31 C30 174.88(17) . . . . ?
C32 P2 C26 C27 -130.76(15) . . . . ?
C32 P2 C26 C31 53.19(18) . . . . ?
C32 P2 N3 Sm1 134.75(9) . . . 3_755 ?
C32 P2 N3 Sm1 -127.63(9) . . . . ?
C32 P2 N3 C38 0.8(2) . . . . ?
C32 C37 C36 C35 -0.1(4) . . . . ?
C32 C33 C34 C35 -1.0(4) . . . . ?
C37 C32 C33 C34 1.3(3) . . . . ?
C33 C32 C37 C36 -0.8(3) . . . . ?
C33 C34 C35 C36 0.1(4) . . . . ?
C34 C35 C36 C37 0.4(4) . . . . ?
C26 P2 C32 C37 30.15(19) . . . . ?
C26 P2 C32 C33 -157.62(16) . . . . ?
C26 P2 N3 Sm1 12.96(11) . . . 3_755 ?
C26 P2 N3 Sm1 110.58(9) . . . . ?
C26 P2 N3 C38 -120.95(19) . . . . ?
C26 C27 C28 C29 1.3(3) . . . . ?
C26 C31 C30 C29 0.5(3) . . . . ?
C27 C26 C31 C30 -0.9(3) . . . . ?
C27 C28 C29 C30 -1.7(4) . . . . ?
C31 C26 C27 Sm1 172.02(15) . . . 3_755 ?
C31 C26 C27 C28 0.0(3) . . . . ?
C31 C30 C29 C28 0.7(4) . . . . ?
O1 C50 C49 C48 -40.3(2) . . . . ?
C50 O1 C47 C48 -18.2(3) . . . . ?
C47 O1 C50 C49 36.8(3) . . . . ?
C47 C48 C49 C50 28.3(3) . . . . ?
C49 C48 C47 O1 -7.1(3) . . . . ?
C38 C43 C42 C41 -1.6(3) . . . . ?
C38 C39 C40 C41 -0.7(3) . . . . ?
C43 C38 N3 Sm1 139.92(19) . . . . ?
C43 C38 N3 Sm1 -138.53(19) . . . 3_755 ?
C43 C38 N3 P2 3.0(3) . . . . ?
C43 C38 C39 Sm1 140.70(17) . . . 3_755 ?
C43 C38 C39 Sm1 -140.32(17) . . . . ?
C43 C38 C39 C40 -2.8(3) . . . . ?
N3 P2 C32 C37 -91.77(18) . . . . ?
N3 P2 C32 C33 80.46(18) . . . . ?
N3 P2 C26 C27 -5.73(17) . . . . ?
N3 P2 C26 C31 178.22(15) . . . . ?
N3 C38 C43 C42 -176.13(18) . . . . ?
N3 C38 C39 Sm1 39.77(14) . . . . ?
N3 C38 C39 Sm1 -39.21(13) . . . 3_755 ?
N3 C38 C39 C40 177.25(16) . . . . ?
C39 C38 C43 C42 4.0(3) . . . . ?
C39 C38 N3 Sm1 -40.18(14) . . . . ?
C39 C38 N3 Sm1 41.37(14) . . . 3_755 ?
C39 C38 N3 P2 -177.07(15) . . . . ?
C39 C40 C41 C42 2.9(3) . . . . ?
C39 C40 C41 C44 -174.7(2) . . . . ?
C40 C41 C42 C43 -1.7(3) . . . . ?
C40 C41 C44 C46 -39.5(3) . . . . ?
C40 C41 C44 C45 84.9(3) . . . . ?
C42 C41 C44 C46 142.9(2) . . . . ?
C42 C41 C44 C45 -92.7(3) . . . . ?
C44 C41 C42 C43 175.93(19) . . . . ?
C1S C2S C3S C4S 0.0(5) . . . . ?
C2S C1S C6S C5S 0.6(5) . . . . ?
C5S C4S C3S C2S 0.5(5) . . . . ?
C6S C1S C2S C3S -0.5(5) . . . . ?
C6S C5S C4S C3S -0.4(4) . . . . ?
C4S C5S C6S C1S -0.1(4) . . . . ?
C23 C20 C21 C22 -177.5(4) . . . . ?
C23B C20B C21B C22B -174.7(4) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 991842'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4_ph14006_01m
_audit_creation_date             2014-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C92 H87 N6 P4 Sm'
_chemical_formula_sum            'C92 H87 N6 P4 Sm'
_chemical_formula_weight         1550.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3595(11)
_cell_length_b                   13.8452(12)
_cell_length_c                   24.642(2)
_cell_angle_alpha                104.3038(9)
_cell_angle_beta                 101.2213(9)
_cell_angle_gamma                95.5028(9)
_cell_volume                     3961.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9233
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.939
_cell_measurement_theta_min      2.272
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0674 before and 0.0454 after correction.
The Ratio of minimum to maximum transmission is 0.9217.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'light red'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1606
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            56897
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.875
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11555
_reflns_number_total             13911
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.579
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         13911
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0965
_refine_special_details          
;
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of 231 Ang3 
The structure contains heavily disordered THF molecules as solvent of 
crystallization which could not be refined satisfactorily hence they 
were dealt with the OLEX2 solvent mask routine. 
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) 3 Why? 
Both phenyl groups attached to P1 are disordered over two (or more) positions.
They can be refined over two positions with occupation ratios of 56:44 
(C11A/B-C16A/B) and 51:49 (C5A/B-C10A/B).In addition, two of the isopropyl 
groups are disordered in two positions and can be refined with the occupation 
ratio of 61:39 and 69:31. Most of the C and G level alerts in CheckCIF can 
be explained with these disorders.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C5A, C5B}
{C6A, C6B}
{C7A, C7B}
{C11A, C11B}
{C14A, C14B}
{C44A, C44B}
{C85A, C85B}
3. Restrained planarity
 C5A, C6A, C7A, C8A, C9A, C10A
 with sigma of 0.05
 C5B, C6B, C7B, C8B, C9B, C10B
 with sigma of 0.05
4. Uiso/Uaniso restraints and constraints
Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.005
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.005
Uanis(C86A) \\sim Ueq, Uanis(C87A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C46A) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C96) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.005
Uanis(C5A) = Uanis(C5B)
Uanis(C6A) = Uanis(C6B)
Uanis(C7A) = Uanis(C7B)
Uanis(C11A) = Uanis(C11B)
Uanis(C85A) = Uanis(C85B)
Uanis(C44B) = Uanis(C44A)
Uanis(C14A) = Uanis(C14B)
5. Others
 Sof(C11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(H14B)=
 Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16B)=1-FVAR(1)
 Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=FVAR(1)
 Sof(C8B)=Sof(H8B)=Sof(C5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C9B)=
 Sof(H9B)=Sof(C10B)=Sof(H10B)=1-FVAR(2)
 Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=
 Sof(H10A)=Sof(C8A)=Sof(H8A)=FVAR(2)
 Sof(C85B)=Sof(H85B)=Sof(C86B)=Sof(H86D)=Sof(H86E)=Sof(H86F)=Sof(C87B)=
 Sof(H87D)=Sof(H87E)=Sof(H87F)=1-FVAR(3)
 Sof(C85A)=Sof(H85A)=Sof(C86A)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C87A)=
 Sof(H87A)=Sof(H87B)=Sof(H87C)=FVAR(3)
 Sof(C46B)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C45B)=Sof(H45D)=Sof(H45E)=
 Sof(H45F)=Sof(C44B)=Sof(H44B)=1-FVAR(4)
 Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C44A)=Sof(H44A)=Sof(C45A)=
 Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C35(H35), C85A(H85A), C94(H94), C85B(H85B), C44A(H44A), C44B(H44B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33), C39(H39),
  C40(H40), C42(H42), C43(H43), C52(H52), C53(H53), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
  C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C74(H74), C75(H75),
 C76(H76), C77(H77), C78(H78), C80(H80), C81(H81), C83(H83), C84(H84), C89(H89),
  C90(H90), C92(H92), C93(H93), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A),
 C16A(H16A), C12B(H12B), C13B(H13B), C14B(H14B), C15B(H15B), C16B(H16B),
 C6A(H6A), C7A(H7A), C8B(H8B), C9A(H9A), C10A(H10A), C6B(H6B), C7B(H7B),
 C8A(H8A), C9B(H9B), C10B(H10B)
6.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C46A(H46A,H46B,H46C), C95(H95A,H95B,
 H95C), C96(H96A,H96B,H96C), C86A(H86A,H86B,H86C), C87A(H87A,H87B,H87C),
 C86B(H86D,H86E,H86F), C87B(H87D,H87E,H87F), C45A(H45A,H45B,H45C), C46B(H46D,
 H46E,H46F), C45B(H45D,H45E,H45F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.83333(2) 0.98388(2) 0.74499(2) 0.02069(6) Uani 1 1 d . . . . .
P1 P 1.02033(7) 0.85158(7) 0.82416(4) 0.0265(2) Uani 1 1 d . . . . .
P2 P 1.06559(7) 1.10332(6) 0.69569(3) 0.02242(18) Uani 1 1 d . . . . .
P11 P 0.64299(7) 0.82956(6) 0.61551(3) 0.02432(19) Uani 1 1 d . . . . .
P12 P 0.64934(6) 1.16532(6) 0.77694(3) 0.02215(18) Uani 1 1 d . . . . .
N1 N 1.0368(2) 0.97020(19) 0.75503(10) 0.0226(6) Uani 1 1 d . . . . .
N2 N 0.8987(2) 0.8775(2) 0.80804(11) 0.0268(6) Uani 1 1 d . . . . .
N3 N 0.9375(2) 1.1036(2) 0.69833(11) 0.0232(6) Uani 1 1 d . . . . .
N11 N 0.6500(2) 1.00415(19) 0.69177(10) 0.0212(6) Uani 1 1 d . . . . .
N12 N 0.7688(2) 0.8518(2) 0.65292(11) 0.0261(6) Uani 1 1 d . . . . .
N13 N 0.7746(2) 1.14373(19) 0.79138(10) 0.0221(6) Uani 1 1 d . . . . .
C1 C 1.0924(3) 0.9071(2) 0.78136(13) 0.0234(7) Uani 1 1 d . . . . .
C2 C 1.1994(3) 0.9077(3) 0.77171(15) 0.0359(9) Uani 1 1 d . . . . .
H2 H 1.2540 0.8702 0.7853 0.043 Uiso 1 1 calc R . . . .
C3 C 1.2107(3) 0.9732(3) 0.73863(15) 0.0352(9) Uani 1 1 d . . . . .
H3 H 1.2751 0.9899 0.7251 0.042 Uiso 1 1 calc R . . . .
C4 C 1.1103(2) 1.0101(2) 0.72876(13) 0.0230(7) Uani 1 1 d . . . . .
C17 C 1.0928(3) 1.0816(3) 0.62430(13) 0.0271(7) Uani 1 1 d . . . . .
C18 C 1.1435(3) 1.0016(3) 0.60168(15) 0.0345(8) Uani 1 1 d . . . . .
H18 H 1.1632 0.9550 0.6231 0.041 Uiso 1 1 calc R . . . .
C19 C 1.1658(3) 0.9890(3) 0.54694(16) 0.0437(10) Uani 1 1 d . . . . .
H19 H 1.2010 0.9339 0.5313 0.052 Uiso 1 1 calc R . . . .
C20 C 1.1373(3) 1.0557(3) 0.51592(16) 0.0415(10) Uani 1 1 d . . . . .
H20 H 1.1527 1.0465 0.4788 0.050 Uiso 1 1 calc R . . . .
C21 C 1.0864(3) 1.1360(3) 0.53785(15) 0.0383(9) Uani 1 1 d . . . . .
H21 H 1.0669 1.1821 0.5161 0.046 Uiso 1 1 calc R . . . .
C22 C 1.0640(3) 1.1492(3) 0.59155(14) 0.0348(8) Uani 1 1 d . . . . .
H22 H 1.0288 1.2046 0.6067 0.042 Uiso 1 1 calc R . . . .
C23 C 1.1607(3) 1.2194(2) 0.73596(13) 0.0250(7) Uani 1 1 d . . . . .
C24 C 1.1536(3) 1.2621(3) 0.79193(14) 0.0319(8) Uani 1 1 d . . . . .
H24 H 1.0972 1.2336 0.8070 0.038 Uiso 1 1 calc R . . . .
C25 C 1.2276(3) 1.3456(3) 0.82593(16) 0.0407(9) Uani 1 1 d . . . . .
H25 H 1.2212 1.3749 0.8641 0.049 Uiso 1 1 calc R . . . .
C26 C 1.3117(3) 1.3871(3) 0.80474(17) 0.0433(10) Uani 1 1 d . . . . .
H26 H 1.3634 1.4440 0.8285 0.052 Uiso 1 1 calc R . . . .
C27 C 1.3195(3) 1.3453(3) 0.74902(18) 0.0450(10) Uani 1 1 d . . . . .
H27 H 1.3760 1.3738 0.7340 0.054 Uiso 1 1 calc R . . . .
C28 C 1.2440(3) 1.2611(3) 0.71496(15) 0.0331(8) Uani 1 1 d . . . . .
H28 H 1.2499 1.2319 0.6767 0.040 Uiso 1 1 calc R . . . .
C29 C 0.7982(3) 0.8548(2) 0.82574(13) 0.0237(7) Uani 1 1 d . . . . .
C30 C 0.7833(3) 0.7915(3) 0.86041(14) 0.0303(8) Uani 1 1 d . . . . .
H30 H 0.8436 0.7615 0.8759 0.036 Uiso 1 1 calc R . . . .
C31 C 0.6788(3) 0.7729(3) 0.87210(14) 0.0325(8) Uani 1 1 d . . . . .
H31 H 0.6681 0.7300 0.8959 0.039 Uiso 1 1 calc R . . . .
C32 C 0.5902(3) 0.8159(3) 0.84952(14) 0.0320(8) Uani 1 1 d . . . . .
C33 C 0.6104(3) 0.8810(3) 0.81538(14) 0.0302(8) Uani 1 1 d . . . . .
H33 H 0.5504 0.9122 0.8007 0.036 Uiso 1 1 calc R . . . .
C34 C 0.7126(3) 0.9019(3) 0.80211(14) 0.0280(8) Uani 1 1 d . . . . .
C35 C 0.4759(3) 0.7952(3) 0.86198(17) 0.0430(10) Uani 1 1 d . . . . .
H35 H 0.4211 0.8232 0.8367 0.052 Uiso 1 1 calc R . . . .
C36 C 0.4748(5) 0.8426(5) 0.9228(2) 0.0885(18) Uani 1 1 d . U . . .
H36A H 0.5265 0.8144 0.9480 0.133 Uiso 1 1 calc GR . . . .
H36B H 0.3992 0.8292 0.9287 0.133 Uiso 1 1 calc GR . . . .
H36C H 0.4979 0.9156 0.9319 0.133 Uiso 1 1 calc GR . . . .
C37 C 0.4383(5) 0.6827(4) 0.8491(3) 0.0899(18) Uani 1 1 d . U . . .
H37A H 0.4681 0.6467 0.8171 0.135 Uiso 1 1 calc GR . . . .
H37B H 0.3566 0.6685 0.8387 0.135 Uiso 1 1 calc GR . . . .
H37C H 0.4659 0.6601 0.8833 0.135 Uiso 1 1 calc GR . . . .
C38 C 0.8756(2) 1.1600(2) 0.66526(13) 0.0237(7) Uani 1 1 d . . . . .
C39 C 0.8946(3) 1.2640(3) 0.67809(14) 0.0289(8) Uani 1 1 d . . . . .
H39 H 0.9461 1.3016 0.7124 0.035 Uiso 1 1 calc R . . . .
C40 C 0.8392(3) 1.3145(3) 0.64137(15) 0.0330(8) Uani 1 1 d . . . . .
H40 H 0.8554 1.3859 0.6509 0.040 Uiso 1 1 calc R . . . .
C41 C 0.7614(3) 1.2638(3) 0.59134(14) 0.0311(8) Uani 1 1 d . . . . .
C42 C 0.7382(3) 1.1601(3) 0.58066(14) 0.0298(8) Uani 1 1 d . . . . .
H42 H 0.6830 1.1230 0.5476 0.036 Uiso 1 1 calc R . . . .
C43 C 0.7932(2) 1.1081(3) 0.61677(13) 0.0257(7) Uani 1 1 d . . . . .
H43 H 0.7744 1.0370 0.6083 0.031 Uiso 1 1 calc R . . . .
C46A C 0.7350(8) 1.2799(7) 0.4917(3) 0.061(2) Uani 0.685(14) 1 d . U P A 7
H46A H 0.8162 1.2846 0.4971 0.092 Uiso 0.685(14) 1 calc GR . P A 7
H46B H 0.7075 1.3217 0.4668 0.092 Uiso 0.685(14) 1 calc GR . P A 7
H46C H 0.7003 1.2095 0.4737 0.092 Uiso 0.685(14) 1 calc GR . P A 7
C51 C 0.5822(2) 0.9348(2) 0.64541(13) 0.0239(7) Uani 1 1 d . . . . .
C52 C 0.4752(3) 0.9606(3) 0.63561(14) 0.0302(8) Uani 1 1 d . . . . .
H52 H 0.4129 0.9245 0.6060 0.036 Uiso 1 1 calc R . . . .
C53 C 0.4771(3) 1.0490(3) 0.67726(14) 0.0295(8) Uani 1 1 d . . . . .
H53 H 0.4169 1.0856 0.6819 0.035 Uiso 1 1 calc R . . . .
C54 C 0.5861(2) 1.0734(2) 0.71108(12) 0.0215(7) Uani 1 1 d . . . . .
C55 C 0.5603(3) 0.7181(3) 0.62088(14) 0.0295(8) Uani 1 1 d . . . . .
C56 C 0.5467(4) 0.7182(3) 0.67470(18) 0.0598(13) Uani 1 1 d . . . . .
H56 H 0.5773 0.7758 0.7062 0.072 Uiso 1 1 calc R . . . .
C57 C 0.4884(5) 0.6346(4) 0.6836(2) 0.0754(16) Uani 1 1 d . . . . .
H57 H 0.4802 0.6349 0.7212 0.091 Uiso 1 1 calc R . . . .
C58 C 0.4431(4) 0.5523(3) 0.63846(19) 0.0568(12) Uani 1 1 d . . . . .
H58 H 0.4013 0.4961 0.6444 0.068 Uiso 1 1 calc R . . . .
C59 C 0.4578(4) 0.5504(3) 0.58504(18) 0.0493(11) Uani 1 1 d . . . . .
H59 H 0.4285 0.4919 0.5540 0.059 Uiso 1 1 calc R . . . .
C60 C 0.5154(3) 0.6336(3) 0.57564(17) 0.0423(9) Uani 1 1 d . . . . .
H60 H 0.5240 0.6324 0.5380 0.051 Uiso 1 1 calc R . . . .
C61 C 0.6309(3) 0.8118(2) 0.53910(13) 0.0269(7) Uani 1 1 d . . . . .
C62 C 0.6806(3) 0.7353(3) 0.50849(15) 0.0348(8) Uani 1 1 d . . . . .
H62 H 0.7218 0.6945 0.5279 0.042 Uiso 1 1 calc R . . . .
C63 C 0.6691(3) 0.7200(3) 0.45018(15) 0.0385(9) Uani 1 1 d . . . . .
H63 H 0.7028 0.6684 0.4295 0.046 Uiso 1 1 calc R . . . .
C64 C 0.6096(3) 0.7784(3) 0.42148(15) 0.0397(9) Uani 1 1 d . . . . .
H64 H 0.6015 0.7662 0.3811 0.048 Uiso 1 1 calc R . . . .
C65 C 0.5620(3) 0.8542(3) 0.45088(15) 0.0389(9) Uani 1 1 d . . . . .
H65 H 0.5211 0.8944 0.4309 0.047 Uiso 1 1 calc R . . . .
C66 C 0.5736(3) 0.8724(3) 0.51029(14) 0.0325(8) Uani 1 1 d . . . . .
H66 H 0.5423 0.9260 0.5308 0.039 Uiso 1 1 calc R . . . .
C67 C 0.5716(3) 1.1523(3) 0.83071(14) 0.0284(8) Uani 1 1 d . . . . .
C68 C 0.4601(3) 1.1627(3) 0.82247(16) 0.0412(10) Uani 1 1 d . . . . .
H68 H 0.4240 1.1774 0.7884 0.049 Uiso 1 1 calc R . . . .
C69 C 0.4004(3) 1.1520(4) 0.86283(17) 0.0514(11) Uani 1 1 d . . . . .
H69 H 0.3233 1.1581 0.8563 0.062 Uiso 1 1 calc R . . . .
C70 C 0.4528(3) 1.1327(4) 0.91226(17) 0.0525(11) Uani 1 1 d . . . . .
H70 H 0.4124 1.1264 0.9406 0.063 Uiso 1 1 calc R . . . .
C71 C 0.5626(4) 1.1223(4) 0.92103(18) 0.0584(13) Uani 1 1 d . . . . .
H71 H 0.5986 1.1094 0.9557 0.070 Uiso 1 1 calc R . . . .
C72 C 0.6225(3) 1.1304(3) 0.88000(16) 0.0456(10) Uani 1 1 d . . . . .
H72 H 0.6986 1.1208 0.8859 0.055 Uiso 1 1 calc R . . . .
C73 C 0.6316(3) 1.2902(3) 0.77000(15) 0.0289(8) Uani 1 1 d . . . . .
C74 C 0.6306(3) 1.3133(3) 0.71812(17) 0.0418(9) Uani 1 1 d . . . . .
H74 H 0.6314 1.2621 0.6845 0.050 Uiso 1 1 calc R . . . .
C75 C 0.6284(4) 1.4126(4) 0.7163(2) 0.0607(12) Uani 1 1 d . U . . .
H75 H 0.6254 1.4286 0.6808 0.073 Uiso 1 1 calc R . . . .
C76 C 0.6305(4) 1.4876(3) 0.7646(2) 0.0631(13) Uani 1 1 d . U . . .
H76 H 0.6314 1.5554 0.7627 0.076 Uiso 1 1 calc R . . . .
C77 C 0.6312(4) 1.4653(3) 0.8152(2) 0.0554(12) Uani 1 1 d . U . . .
H77 H 0.6311 1.5175 0.8485 0.066 Uiso 1 1 calc R . . . .
C78 C 0.6321(3) 1.3684(3) 0.81880(17) 0.0434(10) Uani 1 1 d . . . . .
H78 H 0.6332 1.3538 0.8546 0.052 Uiso 1 1 calc R . . . .
C79 C 0.8468(3) 0.7841(2) 0.63953(13) 0.0259(7) Uani 1 1 d . . . . .
C80 C 0.9332(3) 0.8118(3) 0.61586(17) 0.0425(9) Uani 1 1 d . . . . .
H80 H 0.9364 0.8733 0.6052 0.051 Uiso 1 1 calc R . . . .
C81 C 1.0146(3) 0.7525(3) 0.6073(2) 0.0550(12) Uani 1 1 d . . . . .
H81 H 1.0722 0.7735 0.5904 0.066 Uiso 1 1 calc R . . . .
C82 C 1.0148(3) 0.6638(3) 0.62267(18) 0.0467(10) Uani 1 1 d . . . . .
C83 C 0.9296(4) 0.6357(3) 0.64593(19) 0.0533(11) Uani 1 1 d . . . . .
H83 H 0.9275 0.5746 0.6569 0.064 Uiso 1 1 calc R . . . .
C84 C 0.8458(3) 0.6940(3) 0.65400(17) 0.0450(10) Uani 1 1 d . . . . .
H84 H 0.7869 0.6716 0.6697 0.054 Uiso 1 1 calc R . . . .
C85A C 1.1110(4) 0.6016(4) 0.6182(3) 0.0764(16) Uani 0.612(10) 1 d . . P B 5
H85A H 1.1697 0.6389 0.6051 0.092 Uiso 0.612(10) 1 calc R . P B 5
C88 C 0.8618(3) 1.2019(2) 0.83793(13) 0.0232(7) Uani 1 1 d . . . . .
C89 C 0.8971(3) 1.3044(3) 0.84742(14) 0.0311(8) Uani 1 1 d . . . . .
H89 H 0.8599 1.3404 0.8231 0.037 Uiso 1 1 calc R . . . .
C90 C 0.9866(3) 1.3541(3) 0.89246(15) 0.0378(9) Uani 1 1 d . . . . .
H90 H 1.0086 1.4243 0.8988 0.045 Uiso 1 1 calc R . . . .
C91 C 1.0447(3) 1.3047(3) 0.92827(15) 0.0422(10) Uani 1 1 d . . . . .
C92 C 1.0110(3) 1.2021(3) 0.91730(15) 0.0421(10) Uani 1 1 d . . . . .
H92 H 1.0512 1.1655 0.9402 0.051 Uiso 1 1 calc R . . . .
C93 C 0.9204(3) 1.1518(3) 0.87376(13) 0.0296(8) Uani 1 1 d . . . . .
H93 H 0.8977 1.0819 0.8682 0.036 Uiso 1 1 calc R . . . .
C94 C 1.1411(4) 1.3616(4) 0.97807(18) 0.0657(14) Uani 1 1 d . . . . .
H94 H 1.1646 1.4284 0.9718 0.079 Uiso 1 1 calc R . . . .
C95 C 1.2410(4) 1.3079(4) 0.9832(2) 0.0878(17) Uani 1 1 d . U . . .
H95A H 1.2214 1.2443 0.9923 0.132 Uiso 1 1 calc GR . . . .
H95B H 1.3019 1.3505 1.0140 0.132 Uiso 1 1 calc GR . . . .
H95C H 1.2650 1.2938 0.9468 0.132 Uiso 1 1 calc GR . . . .
C96 C 1.1015(5) 1.3808(5) 1.0341(2) 0.0940(18) Uani 1 1 d . U . . .
H96A H 1.0453 1.4261 1.0332 0.141 Uiso 1 1 calc GR . . . .
H96B H 1.1650 1.4119 1.0665 0.141 Uiso 1 1 calc GR . . . .
H96C H 1.0687 1.3167 1.0385 0.141 Uiso 1 1 calc GR . . . .
C11A C 1.0952(3) 0.9049(3) 0.89887(15) 0.0350(9) Uani 0.557(5) 1 d . . P C 1
C12A C 1.1533(6) 0.9933(6) 0.9160(3) 0.0316(16) Uani 0.557(5) 1 d . . P C 1
H12A H 1.1602 1.0318 0.8895 0.038 Uiso 0.557(5) 1 calc R . P C 1
C13A C 1.2060(7) 1.0320(6) 0.9738(3) 0.0428(19) Uani 0.557(5) 1 d . . P C 1
H13A H 1.2495 1.0970 0.9849 0.051 Uiso 0.557(5) 1 calc R . P C 1
C14A C 1.2012(4) 0.9880(4) 1.01381(18) 0.0592(13) Uani 0.557(5) 1 d . . P C 1
H14A H 1.2286 1.0216 1.0535 0.071 Uiso 0.557(5) 1 calc R . P C 1
C15A C 1.1479(6) 0.8772(6) 0.9922(3) 0.048(2) Uani 0.557(5) 1 d . . P C 1
H15A H 1.1508 0.8362 1.0181 0.057 Uiso 0.557(5) 1 calc R . P C 1
C16A C 1.0950(5) 0.8367(5) 0.9344(3) 0.0385(18) Uani 0.557(5) 1 d . . P C 1
H16A H 1.0609 0.7682 0.9194 0.046 Uiso 0.557(5) 1 calc R . P C 1
C11B C 1.0952(3) 0.9049(3) 0.89887(15) 0.0350(9) Uani 0.443(5) 1 d . . P C 2
C12B C 1.2042(8) 0.9482(8) 0.9183(4) 0.040(2) Uani 0.443(5) 1 d . . P C 2
H12B H 1.2464 0.9498 0.8900 0.048 Uiso 0.443(5) 1 calc R . P C 2
C13B C 1.2585(9) 0.9891(8) 0.9740(4) 0.040(2) Uani 0.443(5) 1 d . . P C 2
H13B H 1.3351 1.0176 0.9840 0.048 Uiso 0.443(5) 1 calc R . P C 2
C14B C 1.2012(4) 0.9880(4) 1.01381(18) 0.0592(13) Uani 0.443(5) 1 d . . P C 2
H14B H 1.2401 0.9929 1.0519 0.071 Uiso 0.443(5) 1 calc R . P C 2
C15B C 1.0843(7) 0.9797(6) 1.0015(3) 0.038(2) Uani 0.443(5) 1 d . . P C 2
H15B H 1.0447 1.0030 1.0304 0.045 Uiso 0.443(5) 1 calc R . P C 2
C16B C 1.0305(7) 0.9356(6) 0.9447(3) 0.034(2) Uani 0.443(5) 1 d . . P C 2
H16B H 0.9512 0.9243 0.9344 0.041 Uiso 0.443(5) 1 calc R . P C 2
C5A C 1.0286(3) 0.7183(3) 0.81128(17) 0.0431(10) Uani 0.507(10) 1 d . . P C 3
C6A C 0.9366(3) 0.6463(3) 0.78632(15) 0.0431(10) Uani 0.507(10) 1 d . . P C 3
H6A H 0.8670 0.6673 0.7745 0.052 Uiso 0.507(10) 1 calc R . P C 3
C7A C 0.9407(4) 0.5457(3) 0.77766(16) 0.0513(11) Uani 0.507(10) 1 d . . P C 3
H7A H 0.8736 0.4992 0.7677 0.062 Uiso 0.507(10) 1 calc R . P C 3
C8B C 1.0326(7) 0.5168(7) 0.8027(4) 0.034(2) Uiso 0.493(10) 1 d . . P C 4
H8B H 1.0343 0.4469 0.7987 0.041 Uiso 0.493(10) 1 calc R . P C 4
C9A C 1.1396(8) 0.5800(7) 0.8029(4) 0.056(3) Uiso 0.507(10) 1 d . . P C 3
H9A H 1.2106 0.5585 0.8092 0.068 Uiso 0.507(10) 1 calc R . P C 3
C10A C 1.1338(7) 0.6825(6) 0.8138(4) 0.040(2) Uiso 0.507(10) 1 d . . P C 3
H10A H 1.2004 0.7294 0.8230 0.048 Uiso 0.507(10) 1 calc R . P C 3
C5B C 1.0286(3) 0.7183(3) 0.81128(17) 0.0431(10) Uani 0.493(10) 1 d . . P C 4
C6B C 0.9366(3) 0.6463(3) 0.78632(15) 0.0431(10) Uani 0.493(10) 1 d . . P C 4
H6B H 0.8670 0.6673 0.7745 0.052 Uiso 0.493(10) 1 calc R . P C 4
C7B C 0.9407(4) 0.5457(3) 0.77766(16) 0.0513(11) Uani 0.493(10) 1 d . . P C 4
H7B H 0.8792 0.4972 0.7542 0.062 Uiso 0.493(10) 1 calc R . P C 4
C8A C 1.0466(9) 0.5099(8) 0.7836(5) 0.055(3) Uiso 0.507(10) 1 d . . P C 3
H8A H 1.0511 0.4399 0.7743 0.066 Uiso 0.507(10) 1 calc R . P C 3
C9B C 1.1246(8) 0.5845(7) 0.8340(4) 0.050(3) Uiso 0.493(10) 1 d . . P C 4
H9B H 1.1908 0.5615 0.8493 0.060 Uiso 0.493(10) 1 calc R . P C 4
C10B C 1.1210(7) 0.6885(6) 0.8436(4) 0.043(2) Uiso 0.493(10) 1 d . . P C 4
H10B H 1.1784 0.7369 0.8707 0.051 Uiso 0.493(10) 1 calc R . P C 4
C86A C 1.0791(10) 0.5017(8) 0.5797(6) 0.104(4) Uani 0.612(10) 1 d . U P B 5
H86A H 1.0180 0.4658 0.5906 0.156 Uiso 0.612(10) 1 calc GR . P B 5
H86B H 1.1431 0.4651 0.5821 0.156 Uiso 0.612(10) 1 calc GR . P B 5
H86C H 1.0542 0.5061 0.5403 0.156 Uiso 0.612(10) 1 calc GR . P B 5
C87A C 1.1656(9) 0.5882(9) 0.6815(5) 0.106(4) Uani 0.612(10) 1 d . U P B 5
H87A H 1.1954 0.6547 0.7084 0.159 Uiso 0.612(10) 1 calc GR . P B 5
H87B H 1.2260 0.5477 0.6784 0.159 Uiso 0.612(10) 1 calc GR . P B 5
H87C H 1.1080 0.5543 0.6956 0.159 Uiso 0.612(10) 1 calc GR . P B 5
C85B C 1.1110(4) 0.6016(4) 0.6182(3) 0.0764(16) Uani 0.388(10) 1 d . . P B 6
H85B H 1.1151 0.5925 0.5771 0.092 Uiso 0.388(10) 1 calc R . P B 6
C86B C 1.0988(14) 0.5041(12) 0.6215(8) 0.084(5) Uiso 0.388(10) 1 d . . P B 6
H86D H 1.1117 0.5036 0.6619 0.127 Uiso 0.388(10) 1 calc GR . P B 6
H86E H 1.1530 0.4685 0.6035 0.127 Uiso 0.388(10) 1 calc GR . P B 6
H86F H 1.0231 0.4705 0.6014 0.127 Uiso 0.388(10) 1 calc GR . P B 6
C87B C 1.2192(16) 0.6759(15) 0.6504(8) 0.121(8) Uiso 0.388(10) 1 d . . P B 6
H87D H 1.2073 0.7446 0.6498 0.182 Uiso 0.388(10) 1 calc GR . P B 6
H87E H 1.2800 0.6576 0.6316 0.182 Uiso 0.388(10) 1 calc GR . P B 6
H87F H 1.2387 0.6725 0.6904 0.182 Uiso 0.388(10) 1 calc GR . P B 6
C44A C 0.7064(3) 1.3153(3) 0.54762(16) 0.0430(10) Uani 0.685(14) 1 d . . P A 7
H44A H 0.6243 1.2931 0.5408 0.052 Uiso 0.685(14) 1 calc R . P A 7
C45A C 0.7233(8) 1.4304(5) 0.5685(3) 0.055(2) Uani 0.685(14) 1 d . . P A 7
H45A H 0.6924 1.4512 0.6026 0.082 Uiso 0.685(14) 1 calc GR . P A 7
H45B H 0.6852 1.4573 0.5380 0.082 Uiso 0.685(14) 1 calc GR . P A 7
H45C H 0.8033 1.4565 0.5783 0.082 Uiso 0.685(14) 1 calc GR . P A 7
C46B C 0.7870(15) 1.3279(14) 0.5083(7) 0.051(5) Uiso 0.315(14) 1 d . . P A 8
H46D H 0.8558 1.3722 0.5313 0.077 Uiso 0.315(14) 1 calc GR . P A 8
H46E H 0.7515 1.3578 0.4785 0.077 Uiso 0.315(14) 1 calc GR . P A 8
H46F H 0.8048 1.2618 0.4901 0.077 Uiso 0.315(14) 1 calc GR . P A 8
C45B C 0.6594(15) 1.4005(12) 0.5708(6) 0.045(4) Uiso 0.315(14) 1 d . . P A 8
H45D H 0.6038 1.3814 0.5912 0.068 Uiso 0.315(14) 1 calc GR . P A 8
H45E H 0.6234 1.4272 0.5397 0.068 Uiso 0.315(14) 1 calc GR . P A 8
H45F H 0.7183 1.4524 0.5977 0.068 Uiso 0.315(14) 1 calc GR . P A 8
C44B C 0.7064(3) 1.3153(3) 0.54762(16) 0.0430(10) Uani 0.315(14) 1 d . . P A 8
H44B H 0.6417 1.2648 0.5223 0.052 Uiso 0.315(14) 1 calc R . P A 8


_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
Sm1 N1 2.509(2) . ?
Sm1 N2 2.471(3) . ?
Sm1 N3 2.614(3) . ?
Sm1 N11 2.466(2) . ?
Sm1 N12 2.469(3) . ?
Sm1 N13 2.472(3) . ?
Sm1 C29 3.048(3) . ?
Sm1 C34 2.603(3) . ?
P1 N2 1.577(3) . ?
P1 C1 1.770(3) . ?
P1 C11A 1.823(3) . ?
P1 C5A 1.809(4) . ?
P2 N3 1.598(3) . ?
P2 C4 1.765(3) . ?
P2 C17 1.813(3) . ?
P2 C23 1.829(3) . ?
P11 N12 1.604(3) . ?
P11 C51 1.768(3) . ?
P11 C55 1.815(3) . ?
P11 C61 1.812(3) . ?
P12 N13 1.593(2) . ?
P12 C54 1.778(3) . ?
P12 C67 1.814(3) . ?
P12 C73 1.809(3) . ?
N1 C1 1.370(4) . ?
N1 C4 1.363(4) . ?
N2 C29 1.427(4) . ?
N3 C38 1.430(4) . ?
N11 C51 1.364(4) . ?
N11 C54 1.355(4) . ?
N12 C79 1.434(4) . ?
N13 C88 1.422(4) . ?
C1 C2 1.387(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C17 C18 1.377(5) . ?
C17 C22 1.406(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.402(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.367(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(5) . ?
C23 C28 1.379(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(4) . ?
C29 C34 1.402(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(5) . ?
C32 C33 1.413(5) . ?
C32 C35 1.519(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(5) . ?
C35 H35 1.0000 . ?
C35 C36 1.484(6) . ?
C35 C37 1.518(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.382(5) . ?
C38 C43 1.394(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(5) . ?
C41 C42 1.386(5) . ?
C41 C44A 1.522(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.395(4) . ?
C43 H43 0.9500 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C46A C44A 1.469(8) . ?
C51 C52 1.394(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.399(4) . ?
C55 C56 1.368(5) . ?
C55 C60 1.382(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.391(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.364(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.357(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.407(5) . ?
C61 C66 1.386(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.376(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.374(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.372(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.399(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.380(5) . ?
C67 C72 1.372(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.376(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.365(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.360(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.383(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.391(5) . ?
C73 C78 1.403(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.389(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.367(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.356(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.367(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.379(5) . ?
C79 C84 1.379(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.374(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.372(6) . ?
C82 C83 1.362(6) . ?
C82 C85A 1.539(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.387(5) . ?
C84 H84 0.9500 . ?
C85A H85A 1.0000 . ?
C85A C86A 1.438(11) . ?
C85A C87A 1.637(11) . ?
C88 C89 1.392(5) . ?
C88 C93 1.391(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.388(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.381(5) . ?
C91 C92 1.386(5) . ?
C91 C94 1.523(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.380(5) . ?
C93 H93 0.9500 . ?
C94 H94 1.0000 . ?
C94 C95 1.502(7) . ?
C94 C96 1.524(7) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C11A C12A 1.284(8) . ?
C11A C16A 1.438(7) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.392(10) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.287(9) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.529(9) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.395(9) . ?
C16A H16A 0.9500 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.357(12) . ?
C13B H13B 0.9500 . ?
C15B H15B 0.9500 . ?
C15B C16B 1.382(11) . ?
C16B H16B 0.9500 . ?
C5A C6A 1.369(5) . ?
C5A C10A 1.431(8) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.364(5) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.436(11) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.365(12) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.389(11) . ?
C9A C8A 1.355(13) . ?
C10A H10A 0.9500 . ?
C8A H8A 0.9500 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.407(11) . ?
C10B H10B 0.9500 . ?
C86A H86A 0.9800 . ?
C86A H86B 0.9800 . ?
C86A H86C 0.9800 . ?
C87A H87A 0.9800 . ?
C87A H87B 0.9800 . ?
C87A H87C 0.9800 . ?
C86B H86D 0.9800 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9800 . ?
C87B H87D 0.9800 . ?
C87B H87E 0.9800 . ?
C87B H87F 0.9800 . ?
C44A H44A 1.0000 . ?
C44A C45A 1.529(8) . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sm1 N3 66.58(8) . . ?
N1 Sm1 C29 94.42(8) . . ?
N1 Sm1 C34 121.64(9) . . ?
N2 Sm1 N1 66.94(8) . . ?
N2 Sm1 N3 132.90(8) . . ?
N2 Sm1 N13 116.62(8) . . ?
N2 Sm1 C29 27.51(8) . . ?
N2 Sm1 C34 54.82(9) . . ?
N3 Sm1 C29 159.00(8) . . ?
N11 Sm1 N1 153.01(8) . . ?
N11 Sm1 N2 135.11(9) . . ?
N11 Sm1 N3 91.59(8) . . ?
N11 Sm1 N12 68.28(8) . . ?
N11 Sm1 N13 68.61(8) . . ?
N11 Sm1 C29 109.07(8) . . ?
N11 Sm1 C34 82.97(9) . . ?
N12 Sm1 N1 95.91(8) . . ?
N12 Sm1 N2 99.16(9) . . ?
N12 Sm1 N3 92.65(9) . . ?
N12 Sm1 N13 136.23(8) . . ?
N12 Sm1 C29 98.38(9) . . ?
N12 Sm1 C34 96.41(10) . . ?
N13 Sm1 N1 120.15(8) . . ?
N13 Sm1 N3 81.33(8) . . ?
N13 Sm1 C29 102.29(9) . . ?
N13 Sm1 C34 85.53(10) . . ?
C34 Sm1 N3 166.85(9) . . ?
C34 Sm1 C29 27.31(9) . . ?
N2 P1 C1 103.15(14) . . ?
N2 P1 C11A 116.05(16) . . ?
N2 P1 C5A 114.81(16) . . ?
C1 P1 C11A 107.44(16) . . ?
C1 P1 C5A 111.75(17) . . ?
N3 P2 C4 105.64(14) . . ?
N3 P2 C17 115.19(14) . . ?
N3 P2 C23 116.04(14) . . ?
C4 P2 C17 111.39(15) . . ?
C4 P2 C23 105.35(14) . . ?
C17 P2 C23 102.92(15) . . ?
N12 P11 C51 104.56(14) . . ?
N12 P11 C55 114.27(15) . . ?
N12 P11 C61 114.55(15) . . ?
C51 P11 C55 107.27(16) . . ?
C51 P11 C61 111.24(15) . . ?
C61 P11 C55 104.87(15) . . ?
N13 P12 C54 104.43(14) . . ?
N13 P12 C67 114.12(14) . . ?
N13 P12 C73 116.33(15) . . ?
C54 P12 C67 109.15(15) . . ?
C54 P12 C73 110.08(15) . . ?
C73 P12 C67 102.69(16) . . ?
C1 N1 Sm1 125.8(2) . . ?
C4 N1 Sm1 128.12(19) . . ?
C4 N1 C1 105.4(2) . . ?
P1 N2 Sm1 127.37(15) . . ?
C29 N2 Sm1 99.36(18) . . ?
C29 N2 P1 133.2(2) . . ?
P2 N3 Sm1 122.60(13) . . ?
C38 N3 Sm1 119.86(19) . . ?
C38 N3 P2 116.7(2) . . ?
C51 N11 Sm1 126.3(2) . . ?
C54 N11 Sm1 125.72(18) . . ?
C54 N11 C51 106.1(2) . . ?
P11 N12 Sm1 123.37(14) . . ?
C79 N12 Sm1 114.91(18) . . ?
C79 N12 P11 120.9(2) . . ?
P12 N13 Sm1 122.77(13) . . ?
C88 N13 Sm1 110.04(18) . . ?
C88 N13 P12 126.3(2) . . ?
N1 C1 P1 115.5(2) . . ?
N1 C1 C2 110.6(3) . . ?
C2 C1 P1 133.7(2) . . ?
C1 C2 H2 126.7 . . ?
C3 C2 C1 106.5(3) . . ?
C3 C2 H2 126.7 . . ?
C2 C3 H3 126.5 . . ?
C2 C3 C4 106.9(3) . . ?
C4 C3 H3 126.5 . . ?
N1 C4 P2 115.8(2) . . ?
N1 C4 C3 110.5(3) . . ?
C3 C4 P2 133.4(3) . . ?
C18 C17 P2 121.5(3) . . ?
C18 C17 C22 118.9(3) . . ?
C22 C17 P2 119.6(3) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.8(4) . . ?
C21 C22 H22 119.6 . . ?
C24 C23 P2 117.6(3) . . ?
C28 C23 P2 123.3(3) . . ?
C28 C23 C24 118.9(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 121.0(3) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
N2 C29 Sm1 53.13(14) . . ?
C30 C29 Sm1 176.9(2) . . ?
C30 C29 N2 125.5(3) . . ?
C30 C29 C34 123.0(3) . . ?
C34 C29 Sm1 58.41(18) . . ?
C34 C29 N2 111.5(3) . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.1(3) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 117.6(3) . . ?
C31 C32 C35 121.1(3) . . ?
C33 C32 C35 121.3(3) . . ?
C32 C33 H33 118.1 . . ?
C34 C33 C32 123.9(3) . . ?
C34 C33 H33 118.1 . . ?
C29 C34 Sm1 94.3(2) . . ?
C33 C34 Sm1 150.1(2) . . ?
C33 C34 C29 115.4(3) . . ?
C32 C35 H35 108.6 . . ?
C36 C35 C32 112.1(3) . . ?
C36 C35 H35 108.6 . . ?
C36 C35 C37 108.1(4) . . ?
C37 C35 C32 110.7(4) . . ?
C37 C35 H35 108.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 N3 123.4(3) . . ?
C39 C38 C43 117.8(3) . . ?
C43 C38 N3 118.8(3) . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 120.9(3) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.1(3) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C42 116.4(3) . . ?
C40 C41 C44A 123.6(3) . . ?
C42 C41 C44A 119.9(3) . . ?
C41 C42 H42 118.9 . . ?
C41 C42 C43 122.3(3) . . ?
C43 C42 H42 118.9 . . ?
C38 C43 C42 120.3(3) . . ?
C38 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C44A C46A H46A 109.5 . . ?
C44A C46A H46B 109.5 . . ?
C44A C46A H46C 109.5 . . ?
N11 C51 P11 115.1(2) . . ?
N11 C51 C52 110.3(3) . . ?
C52 C51 P11 134.3(3) . . ?
C51 C52 H52 126.6 . . ?
C53 C52 C51 106.9(3) . . ?
C53 C52 H52 126.6 . . ?
C52 C53 H53 127.0 . . ?
C52 C53 C54 105.9(3) . . ?
C54 C53 H53 127.0 . . ?
N11 C54 P12 115.6(2) . . ?
N11 C54 C53 110.9(3) . . ?
C53 C54 P12 133.0(3) . . ?
C56 C55 P11 116.1(3) . . ?
C56 C55 C60 118.9(3) . . ?
C60 C55 P11 124.9(3) . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.4(4) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0(4) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.2(4) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.2(4) . . ?
C60 C59 H59 119.9 . . ?
C55 C60 C59 120.2(4) . . ?
C55 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C62 C61 P11 119.4(2) . . ?
C66 C61 P11 121.2(3) . . ?
C66 C61 C62 119.4(3) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.5(3) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.9(4) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.3(3) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 119.9 . . ?
C64 C65 C66 120.2(3) . . ?
C66 C65 H65 119.9 . . ?
C61 C66 C65 119.7(3) . . ?
C61 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C68 C67 P12 120.7(3) . . ?
C72 C67 P12 120.4(3) . . ?
C72 C67 C68 118.8(3) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 C67 121.1(3) . . ?
C69 C68 H68 119.5 . . ?
C68 C69 H69 120.3 . . ?
C70 C69 C68 119.4(4) . . ?
C70 C69 H69 120.3 . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.2(4) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 119.7 . . ?
C70 C71 C72 120.7(4) . . ?
C72 C71 H71 119.7 . . ?
C67 C72 C71 119.8(4) . . ?
C67 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C74 C73 P12 120.8(3) . . ?
C74 C73 C78 118.8(3) . . ?
C78 C73 P12 120.0(3) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 C73 118.8(4) . . ?
C75 C74 H74 120.6 . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121.3(4) . . ?
C76 C75 H75 119.3 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.0(4) . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 119.7 . . ?
C76 C77 C78 120.6(4) . . ?
C78 C77 H77 119.7 . . ?
C73 C78 H78 119.7 . . ?
C77 C78 C73 120.5(4) . . ?
C77 C78 H78 119.7 . . ?
C80 C79 N12 120.3(3) . . ?
C80 C79 C84 116.9(3) . . ?
C84 C79 N12 122.6(3) . . ?
C79 C80 H80 119.3 . . ?
C81 C80 C79 121.5(4) . . ?
C81 C80 H80 119.3 . . ?
C80 C81 H81 119.2 . . ?
C82 C81 C80 121.7(4) . . ?
C82 C81 H81 119.2 . . ?
C81 C82 C85A 122.0(4) . . ?
C83 C82 C81 117.3(4) . . ?
C83 C82 C85A 120.6(4) . . ?
C82 C83 H83 119.1 . . ?
C82 C83 C84 121.7(4) . . ?
C84 C83 H83 119.1 . . ?
C79 C84 C83 121.0(4) . . ?
C79 C84 H84 119.5 . . ?
C83 C84 H84 119.5 . . ?
C82 C85A H85A 108.6 . . ?
C82 C85A C87A 109.6(5) . . ?
C86A C85A C82 114.6(6) . . ?
C86A C85A H85A 108.6 . . ?
C86A C85A C87A 106.6(8) . . ?
C87A C85A H85A 108.6 . . ?
C89 C88 N13 123.9(3) . . ?
C93 C88 N13 117.9(3) . . ?
C93 C88 C89 118.0(3) . . ?
C88 C89 H89 120.0 . . ?
C90 C89 C88 119.9(3) . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 118.9 . . ?
C91 C90 C89 122.2(3) . . ?
C91 C90 H90 118.9 . . ?
C90 C91 C92 117.3(3) . . ?
C90 C91 C94 121.1(4) . . ?
C92 C91 C94 121.6(4) . . ?
C91 C92 H92 119.3 . . ?
C93 C92 C91 121.4(3) . . ?
C93 C92 H92 119.3 . . ?
C88 C93 H93 119.5 . . ?
C92 C93 C88 121.1(3) . . ?
C92 C93 H93 119.5 . . ?
C91 C94 H94 108.1 . . ?
C91 C94 C96 109.5(4) . . ?
C95 C94 C91 113.5(4) . . ?
C95 C94 H94 108.1 . . ?
C95 C94 C96 109.6(4) . . ?
C96 C94 H94 108.1 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C12A C11A P1 121.4(4) . . ?
C12A C11A C16A 123.2(5) . . ?
C16A C11A P1 115.0(4) . . ?
C11A C12A H12A 120.4 . . ?
C11A C12A C13A 119.2(7) . . ?
C13A C12A H12A 120.4 . . ?
C12A C13A H13A 117.0 . . ?
C14A C13A C12A 126.1(7) . . ?
C14A C13A H13A 117.0 . . ?
C13A C14A H14A 122.7 . . ?
C13A C14A C15A 114.5(5) . . ?
C15A C14A H14A 122.7 . . ?
C14A C15A H15A 120.2 . . ?
C16A C15A C14A 119.5(6) . . ?
C16A C15A H15A 120.2 . . ?
C11A C16A H16A 122.0 . . ?
C15A C16A C11A 115.9(6) . . ?
C15A C16A H16A 122.0 . . ?
C13B C12B H12B 116.8 . . ?
C12B C13B H13B 121.1 . . ?
C16B C15B H15B 122.1 . . ?
C15B C16B H16B 119.4 . . ?
C6A C5A P1 121.9(3) . . ?
C6A C5A C10A 115.5(4) . . ?
C10A C5A P1 121.0(4) . . ?
C5A C6A H6A 118.6 . . ?
C7A C6A C5A 122.8(4) . . ?
C7A C6A H6A 118.6 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0(5) . . ?
C8A C7A H7A 120.0 . . ?
C9B C8B H8B 119.0 . . ?
C10A C9A H9A 119.2 . . ?
C8A C9A H9A 119.2 . . ?
C8A C9A C10A 121.6(9) . . ?
C5A C10A H10A 119.6 . . ?
C9A C10A C5A 120.8(7) . . ?
C9A C10A H10A 119.6 . . ?
C7A C8A H8A 121.3 . . ?
C9A C8A C7A 117.4(9) . . ?
C9A C8A H8A 121.3 . . ?
C8B C9B H9B 120.1 . . ?
C8B C9B C10B 119.7(8) . . ?
C10B C9B H9B 120.1 . . ?
C9B C10B H10B 121.2 . . ?
C85A C86A H86A 109.5 . . ?
C85A C86A H86B 109.5 . . ?
C85A C86A H86C 109.5 . . ?
H86A C86A H86B 109.5 . . ?
H86A C86A H86C 109.5 . . ?
H86B C86A H86C 109.5 . . ?
C85A C87A H87A 109.5 . . ?
C85A C87A H87B 109.5 . . ?
C85A C87A H87C 109.5 . . ?
H87A C87A H87B 109.5 . . ?
H87A C87A H87C 109.5 . . ?
H87B C87A H87C 109.5 . . ?
H86D C86B H86E 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.5 . . ?
H87D C87B H87E 109.5 . . ?
H87D C87B H87F 109.5 . . ?
H87E C87B H87F 109.5 . . ?
C41 C44A H44A 105.7 . . ?
C41 C44A C45A 114.7(4) . . ?
C46A C44A C41 112.2(4) . . ?
C46A C44A H44A 105.7 . . ?
C46A C44A C45A 111.9(5) . . ?
C45A C44A H44A 105.7 . . ?
C44A C45A H45A 109.5 . . ?
C44A C45A H45B 109.5 . . ?
C44A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 N1 C1 P1 -13.9(3) . . . . ?
Sm1 N1 C1 C2 171.0(2) . . . . ?
Sm1 N1 C4 P2 14.3(3) . . . . ?
Sm1 N1 C4 C3 -171.0(2) . . . . ?
Sm1 N2 C29 C30 176.6(3) . . . . ?
Sm1 N2 C29 C34 -1.4(3) . . . . ?
Sm1 N3 C38 C39 121.7(3) . . . . ?
Sm1 N3 C38 C43 -59.7(3) . . . . ?
Sm1 N11 C51 P11 -9.9(3) . . . . ?
Sm1 N11 C51 C52 165.0(2) . . . . ?
Sm1 N11 C54 P12 7.6(3) . . . . ?
Sm1 N11 C54 C53 -165.2(2) . . . . ?
Sm1 N12 C79 C80 -81.3(3) . . . . ?
Sm1 N12 C79 C84 92.7(3) . . . . ?
Sm1 N13 C88 C89 133.6(3) . . . . ?
Sm1 N13 C88 C93 -41.9(3) . . . . ?
Sm1 C29 C34 C33 176.5(4) . . . . ?
P1 N2 C29 Sm1 176.8(4) . . . . ?
P1 N2 C29 C30 -6.6(5) . . . . ?
P1 N2 C29 C34 175.4(3) . . . . ?
P1 C1 C2 C3 -173.7(3) . . . . ?
P1 C11A C12A C13A 177.9(5) . . . . ?
P1 C11A C16A C15A -177.5(5) . . . . ?
P1 C5A C6A C7A -178.2(3) . . . . ?
P1 C5A C10A C9A -178.9(6) . . . . ?
P2 N3 C38 C39 -68.6(4) . . . . ?
P2 N3 C38 C43 110.1(3) . . . . ?
P2 C17 C18 C19 -178.2(3) . . . . ?
P2 C17 C22 C21 178.3(3) . . . . ?
P2 C23 C24 C25 175.6(3) . . . . ?
P2 C23 C28 C27 -175.1(3) . . . . ?
P11 N12 C79 C80 108.5(3) . . . . ?
P11 N12 C79 C84 -77.4(4) . . . . ?
P11 C51 C52 C53 173.7(3) . . . . ?
P11 C55 C56 C57 -177.5(4) . . . . ?
P11 C55 C60 C59 176.9(3) . . . . ?
P11 C61 C62 C63 178.4(3) . . . . ?
P11 C61 C66 C65 -177.5(3) . . . . ?
P12 N13 C88 C89 -57.0(4) . . . . ?
P12 N13 C88 C93 127.6(3) . . . . ?
P12 C67 C68 C69 179.4(3) . . . . ?
P12 C67 C72 C71 178.9(4) . . . . ?
P12 C73 C74 C75 -173.4(3) . . . . ?
P12 C73 C78 C77 172.7(3) . . . . ?
N1 C1 C2 C3 0.2(4) . . . . ?
N2 P1 C1 N1 11.1(3) . . . . ?
N2 P1 C1 C2 -175.3(4) . . . . ?
N2 P1 C11A C12A -87.5(5) . . . . ?
N2 P1 C11A C16A 99.7(4) . . . . ?
N2 P1 C5A C6A 3.7(4) . . . . ?
N2 P1 C5A C10A 168.5(5) . . . . ?
N2 C29 C30 C31 -177.2(3) . . . . ?
N2 C29 C34 Sm1 1.3(3) . . . . ?
N2 C29 C34 C33 177.7(3) . . . . ?
N3 P2 C4 N1 -8.2(3) . . . . ?
N3 P2 C4 C3 178.5(3) . . . . ?
N3 P2 C17 C18 -121.0(3) . . . . ?
N3 P2 C17 C22 60.6(3) . . . . ?
N3 P2 C23 C24 47.7(3) . . . . ?
N3 P2 C23 C28 -137.7(3) . . . . ?
N3 C38 C39 C40 173.8(3) . . . . ?
N3 C38 C43 C42 -174.2(3) . . . . ?
N11 C51 C52 C53 0.2(4) . . . . ?
N12 P11 C51 N11 -2.4(3) . . . . ?
N12 P11 C51 C52 -175.7(3) . . . . ?
N12 P11 C55 C56 60.3(4) . . . . ?
N12 P11 C55 C60 -116.9(3) . . . . ?
N12 P11 C61 C62 57.8(3) . . . . ?
N12 P11 C61 C66 -122.1(3) . . . . ?
N12 C79 C80 C81 174.2(3) . . . . ?
N12 C79 C84 C83 -173.0(3) . . . . ?
N13 P12 C54 N11 5.7(3) . . . . ?
N13 P12 C54 C53 176.5(3) . . . . ?
N13 P12 C67 C68 -176.1(3) . . . . ?
N13 P12 C67 C72 3.0(4) . . . . ?
N13 P12 C73 C74 85.0(3) . . . . ?
N13 P12 C73 C78 -87.3(3) . . . . ?
N13 C88 C89 C90 -176.9(3) . . . . ?
N13 C88 C93 C92 175.4(3) . . . . ?
C1 P1 N2 Sm1 -5.1(2) . . . . ?
C1 P1 N2 C29 178.9(3) . . . . ?
C1 P1 C11A C12A 27.3(5) . . . . ?
C1 P1 C11A C16A -145.5(4) . . . . ?
C1 P1 C5A C6A -113.4(3) . . . . ?
C1 P1 C5A C10A 51.5(5) . . . . ?
C1 N1 C4 P2 -175.0(2) . . . . ?
C1 N1 C4 C3 -0.3(4) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 P2 173.9(3) . . . . ?
C2 C3 C4 N1 0.4(4) . . . . ?
C4 P2 N3 Sm1 0.32(19) . . . . ?
C4 P2 N3 C38 -169.2(2) . . . . ?
C4 P2 C17 C18 -0.7(3) . . . . ?
C4 P2 C17 C22 -179.1(3) . . . . ?
C4 P2 C23 C24 -68.8(3) . . . . ?
C4 P2 C23 C28 105.8(3) . . . . ?
C4 N1 C1 P1 175.2(2) . . . . ?
C4 N1 C1 C2 0.1(4) . . . . ?
C17 P2 N3 Sm1 123.71(16) . . . . ?
C17 P2 N3 C38 -45.8(3) . . . . ?
C17 P2 C4 N1 -134.0(2) . . . . ?
C17 P2 C4 C3 52.8(4) . . . . ?
C17 P2 C23 C24 174.4(3) . . . . ?
C17 P2 C23 C28 -11.0(3) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C18 C17 C22 C21 -0.2(5) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C20 C21 C22 C17 0.1(5) . . . . ?
C22 C17 C18 C19 0.2(5) . . . . ?
C23 P2 N3 Sm1 -115.97(16) . . . . ?
C23 P2 N3 C38 74.5(3) . . . . ?
C23 P2 C4 N1 115.1(2) . . . . ?
C23 P2 C4 C3 -58.1(4) . . . . ?
C23 P2 C17 C18 111.7(3) . . . . ?
C23 P2 C17 C22 -66.7(3) . . . . ?
C23 C24 C25 C26 -1.0(5) . . . . ?
C24 C23 C28 C27 -0.6(5) . . . . ?
C24 C25 C26 C27 1.1(6) . . . . ?
C25 C26 C27 C28 -0.9(6) . . . . ?
C26 C27 C28 C23 0.7(6) . . . . ?
C28 C23 C24 C25 0.8(5) . . . . ?
C29 C30 C31 C32 0.3(5) . . . . ?
C30 C29 C34 Sm1 -176.8(3) . . . . ?
C30 C29 C34 C33 -0.3(5) . . . . ?
C30 C31 C32 C33 -1.4(5) . . . . ?
C30 C31 C32 C35 179.7(3) . . . . ?
C31 C32 C33 C34 1.7(5) . . . . ?
C31 C32 C35 C36 69.5(5) . . . . ?
C31 C32 C35 C37 -51.4(5) . . . . ?
C32 C33 C34 Sm1 172.0(3) . . . . ?
C32 C33 C34 C29 -0.9(5) . . . . ?
C33 C32 C35 C36 -109.4(4) . . . . ?
C33 C32 C35 C37 129.8(4) . . . . ?
C34 C29 C30 C31 0.6(5) . . . . ?
C35 C32 C33 C34 -179.4(3) . . . . ?
C38 C39 C40 C41 1.5(5) . . . . ?
C39 C38 C43 C42 4.5(5) . . . . ?
C39 C40 C41 C42 2.3(5) . . . . ?
C39 C40 C41 C44A -174.7(3) . . . . ?
C40 C41 C42 C43 -2.6(5) . . . . ?
C40 C41 C44A C46A 116.3(6) . . . . ?
C40 C41 C44A C45A -12.7(7) . . . . ?
C41 C42 C43 C38 -0.8(5) . . . . ?
C42 C41 C44A C46A -60.5(6) . . . . ?
C42 C41 C44A C45A 170.4(5) . . . . ?
C43 C38 C39 C40 -4.8(5) . . . . ?
C51 P11 N12 Sm1 13.6(2) . . . . ?
C51 P11 N12 C79 -177.1(2) . . . . ?
C51 P11 C55 C56 -55.1(3) . . . . ?
C51 P11 C55 C60 127.7(3) . . . . ?
C51 P11 C61 C62 176.1(3) . . . . ?
C51 P11 C61 C66 -3.8(3) . . . . ?
C51 N11 C54 P12 172.8(2) . . . . ?
C51 N11 C54 C53 0.0(3) . . . . ?
C51 C52 C53 C54 -0.2(4) . . . . ?
C52 C53 C54 P12 -171.0(3) . . . . ?
C52 C53 C54 N11 0.1(4) . . . . ?
C54 P12 N13 Sm1 -16.70(19) . . . . ?
C54 P12 N13 C88 175.2(3) . . . . ?
C54 P12 C67 C68 -59.7(3) . . . . ?
C54 P12 C67 C72 119.4(3) . . . . ?
C54 P12 C73 C74 -33.5(3) . . . . ?
C54 P12 C73 C78 154.2(3) . . . . ?
C54 N11 C51 P11 -175.0(2) . . . . ?
C54 N11 C51 C52 -0.1(3) . . . . ?
C55 P11 N12 Sm1 -103.41(19) . . . . ?
C55 P11 N12 C79 65.9(3) . . . . ?
C55 P11 C51 N11 119.3(2) . . . . ?
C55 P11 C51 C52 -54.0(4) . . . . ?
C55 P11 C61 C62 -68.2(3) . . . . ?
C55 P11 C61 C66 111.8(3) . . . . ?
C55 C56 C57 C58 -0.8(8) . . . . ?
C56 C55 C60 C59 -0.2(6) . . . . ?
C56 C57 C58 C59 2.1(8) . . . . ?
C57 C58 C59 C60 -2.4(7) . . . . ?
C58 C59 C60 C55 1.4(6) . . . . ?
C60 C55 C56 C57 -0.1(7) . . . . ?
C61 P11 N12 Sm1 135.57(16) . . . . ?
C61 P11 N12 C79 -55.1(3) . . . . ?
C61 P11 C51 N11 -126.6(2) . . . . ?
C61 P11 C51 C52 60.1(4) . . . . ?
C61 P11 C55 C56 -173.5(3) . . . . ?
C61 P11 C55 C60 9.3(4) . . . . ?
C61 C62 C63 C64 -0.1(5) . . . . ?
C62 C61 C66 C65 2.5(5) . . . . ?
C62 C63 C64 C65 1.0(6) . . . . ?
C63 C64 C65 C66 -0.1(6) . . . . ?
C64 C65 C66 C61 -1.7(5) . . . . ?
C66 C61 C62 C63 -1.7(5) . . . . ?
C67 P12 N13 Sm1 102.40(18) . . . . ?
C67 P12 N13 C88 -65.7(3) . . . . ?
C67 P12 C54 N11 -116.7(2) . . . . ?
C67 P12 C54 C53 54.1(4) . . . . ?
C67 P12 C73 C74 -149.7(3) . . . . ?
C67 P12 C73 C78 38.1(3) . . . . ?
C67 C68 C69 C70 1.2(7) . . . . ?
C68 C67 C72 C71 -2.0(6) . . . . ?
C68 C69 C70 C71 -1.1(7) . . . . ?
C69 C70 C71 C72 -0.5(8) . . . . ?
C70 C71 C72 C67 2.1(7) . . . . ?
C72 C67 C68 C69 0.4(6) . . . . ?
C73 P12 N13 Sm1 -138.24(16) . . . . ?
C73 P12 N13 C88 53.6(3) . . . . ?
C73 P12 C54 N11 131.3(2) . . . . ?
C73 P12 C54 C53 -57.9(4) . . . . ?
C73 P12 C67 C68 57.1(3) . . . . ?
C73 P12 C67 C72 -123.8(3) . . . . ?
C73 C74 C75 C76 1.9(7) . . . . ?
C74 C73 C78 C77 0.3(6) . . . . ?
C74 C75 C76 C77 -2.1(7) . . . . ?
C75 C76 C77 C78 1.3(7) . . . . ?
C76 C77 C78 C73 -0.4(6) . . . . ?
C78 C73 C74 C75 -1.0(5) . . . . ?
C79 C80 C81 C82 -1.0(7) . . . . ?
C80 C79 C84 C83 1.2(6) . . . . ?
C80 C81 C82 C83 1.1(7) . . . . ?
C80 C81 C82 C85A -174.5(4) . . . . ?
C81 C82 C83 C84 -0.1(7) . . . . ?
C81 C82 C85A C86A -118.6(8) . . . . ?
C81 C82 C85A C87A 121.6(6) . . . . ?
C82 C83 C84 C79 -1.1(7) . . . . ?
C83 C82 C85A C86A 65.8(9) . . . . ?
C83 C82 C85A C87A -53.9(7) . . . . ?
C84 C79 C80 C81 -0.2(6) . . . . ?
C85A C82 C83 C84 175.6(4) . . . . ?
C88 C89 C90 C91 1.3(6) . . . . ?
C89 C88 C93 C92 -0.3(5) . . . . ?
C89 C90 C91 C92 0.7(6) . . . . ?
C89 C90 C91 C94 -178.8(4) . . . . ?
C90 C91 C92 C93 -2.4(6) . . . . ?
C90 C91 C94 C95 -135.7(5) . . . . ?
C90 C91 C94 C96 101.5(5) . . . . ?
C91 C92 C93 C88 2.3(6) . . . . ?
C92 C91 C94 C95 44.8(6) . . . . ?
C92 C91 C94 C96 -77.9(6) . . . . ?
C93 C88 C89 C90 -1.5(5) . . . . ?
C94 C91 C92 C93 177.0(4) . . . . ?
C11A P1 N2 Sm1 112.1(2) . . . . ?
C11A P1 N2 C29 -63.9(4) . . . . ?
C11A P1 C1 N1 -112.1(3) . . . . ?
C11A P1 C1 C2 61.6(4) . . . . ?
C11A P1 C5A C6A 131.3(3) . . . . ?
C11A P1 C5A C10A -63.9(5) . . . . ?
C11A C12A C13A C14A -1.3(13) . . . . ?
C12A C11A C16A C15A 9.9(9) . . . . ?
C12A C13A C14A C15A 10.4(11) . . . . ?
C13A C14A C15A C16A -9.3(9) . . . . ?
C14A C15A C16A C11A 0.0(9) . . . . ?
C16A C11A C12A C13A -9.9(10) . . . . ?
C5A P1 N2 Sm1 -126.9(2) . . . . ?
C5A P1 N2 C29 57.1(4) . . . . ?
C5A P1 C1 N1 134.9(2) . . . . ?
C5A P1 C1 C2 -51.4(4) . . . . ?
C5A P1 C11A C12A 145.7(5) . . . . ?
C5A P1 C11A C16A -27.1(4) . . . . ?
C5A C6A C7A C8A -13.0(6) . . . . ?
C6A C5A C10A C9A -13.1(9) . . . . ?
C6A C7A C8A C9A 5.9(11) . . . . ?
C10A C5A C6A C7A 16.2(5) . . . . ?
C10A C9A C8A C7A -3.4(14) . . . . ?
C8A C9A C10A C5A 7.3(13) . . . . ?
C44A C41 C42 C43 174.5(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.000 249.4 64.3 ?
2 0.398 0.854 0.720 8.5 0.0 ?
3 0.602 0.146 0.280 8.5 0.0 ?

_database_code_depnum_ccdc_archive 'CCDC 991843'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5_ph12017_0m
_audit_creation_date             2014-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C92 H88 Lu N6 P4, C24 B F20'
_chemical_formula_sum            'C116 H88 B F20 Lu N6 P4'
_chemical_formula_weight         2255.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.649(5)
_cell_length_b                   22.032(5)
_cell_length_c                   45.231(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21574(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.334
_cell_measurement_theta_min      2.261
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0661 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.9243.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prsim
_exptl_crystal_F_000             9136
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            295374
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.597
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17241
_reflns_number_total             21194
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1371
_refine_ls_number_reflns         21194
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+23.4200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0686
_refine_special_details          
;
Disorder in one of the i-Pr groups was refined with occupation ratio of 76:24.
Disordered hexane in the lattice was dealt with OLEX2 solvent mask. Virtually 
all of the other B/C/G level alertis in CheckCIF are because the thermal 
motion/disorder of the iPr substituents
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C71-C70 = C70-C69 = C72-C67
 1.39 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C46B) \\sim Ueq, Uanis(C44B)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C45B) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C96) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.005
4. Others
 Sof(C46B)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C44B)=Sof(H44B)=Sof(C45B)=
 Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C44)=Sof(H44)=Sof(C46)=Sof(H46D)=
 Sof(H46E)=Sof(H46F)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C85(H85), C35(H35), C44B(H44B), C44(H44), C94(H94)
5.b Aromatic/amide H refined with riding coordinates:
 C89(H89), C18(H18), C43(H43), C80(H80), C2(H2), C81(H81), C28(H28), C66(H66),
 C93(H93), C3(H3), C30(H30), C40(H40), C72(H72), C56(H56), C27(H27), C76(H76),
 C19(H19), C83(H83), C57(H57), C90(H90), C39(H39), C84(H84), C26(H26), C21(H21),
  C24(H24), C31(H31), C22(H22), C60(H60), C64(H64), C77(H77), C63(H63),
 C42(H42), C62(H62), C12(H12), C25(H25), C6(H6), C53(H53), C52(H52), C70(H70),
 C65(H65), C71(H71), C68(H68), C78(H78), C92(H92), C8(H8), C7(H7), C14(H14),
 C9(H9), C10(H10), C16(H16), C74(H74), C58(H58), C69(H69), C75(H75), C13(H13),
 C59(H59), C20(H20), C34(H34), C33(H33), C15(H15)
5.c Idealised Me refined as rotating group:
 C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C45(H45A,H45B,H45C), C46B(H46A,H46B,
 H46C), C37(H37A,H37B,H37C), C36(H36A,H36B,H36C), C46(H46D,H46E,H46F),
 C45B(H45D,H45E,H45F), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.31836(2) 0.33426(2) 0.62888(2) 0.01624(3) Uani 1 1 d . . . . .
P2 P 0.22118(3) 0.42094(3) 0.67299(2) 0.01888(12) Uani 1 1 d . . . . .
P12 P 0.24324(3) 0.25237(3) 0.57395(2) 0.02078(13) Uani 1 1 d . . . . .
P11 P 0.39114(3) 0.21142(3) 0.66346(2) 0.02000(13) Uani 1 1 d . . . . .
P1 P 0.41141(3) 0.45283(3) 0.60428(2) 0.02228(13) Uani 1 1 d . . . . .
C89 C 0.21551(12) 0.42192(11) 0.58134(5) 0.0253(5) Uani 1 1 d . . . . .
H89 H 0.2097 0.4208 0.6021 0.030 Uiso 1 1 calc R . . . .
F1 F 0.24017(8) 0.50292(7) 0.41575(3) 0.0405(4) Uani 1 1 d . . . . .
F11 F 0.15595(8) 0.69349(7) 0.40598(4) 0.0394(4) Uani 1 1 d . . . . .
F10 F 0.08665(8) 0.67279(8) 0.35554(4) 0.0462(4) Uani 1 1 d . . . . .
F5 F 0.27946(8) 0.70339(7) 0.37858(3) 0.0392(4) Uani 1 1 d . . . . .
N1 N 0.31667(9) 0.43856(9) 0.63858(4) 0.0183(4) Uani 1 1 d . . . . .
F20 F 0.29982(7) 0.49295(8) 0.36347(4) 0.0414(4) Uani 1 1 d . . . . .
F15 F 0.11465(8) 0.48063(7) 0.39323(4) 0.0419(4) Uani 1 1 d . . . . .
C1 C 0.34963(11) 0.48290(11) 0.62444(5) 0.0214(5) Uani 1 1 d . . . . .
C23 C 0.14443(10) 0.44339(11) 0.66387(5) 0.0212(5) Uani 1 1 d . . . . .
F17 F 0.09487(9) 0.44486(9) 0.30153(4) 0.0571(5) Uani 1 1 d . . . . .
C18 C 0.18256(12) 0.42937(12) 0.73176(5) 0.0288(6) Uani 1 1 d . . . . .
H18 H 0.1426 0.4185 0.7249 0.035 Uiso 1 1 calc R . . . .
F6 F 0.28945(7) 0.62018(8) 0.33138(3) 0.0382(4) Uani 1 1 d . . . . .
C118 C 0.10517(13) 0.53736(13) 0.40506(6) 0.0339(6) Uani 1 1 d . . . . .
F7 F 0.28986(9) 0.70678(9) 0.28984(4) 0.0584(5) Uani 1 1 d . . . . .
C43 C 0.17558(13) 0.25963(13) 0.66029(6) 0.0353(6) Uani 1 1 d . . . . .
H43 H 0.1732 0.2644 0.6395 0.042 Uiso 1 1 calc R . . . .
C5 C 0.47981(12) 0.46620(13) 0.62537(5) 0.0294(6) Uani 1 1 d . . . . .
F14 F 0.02821(9) 0.48828(10) 0.43300(4) 0.0628(6) Uani 1 1 d . . . . .
F4 F 0.37398(8) 0.71190(8) 0.41340(4) 0.0531(5) Uani 1 1 d . . . . .
C80 C 0.37638(12) 0.30534(12) 0.71958(5) 0.0265(5) Uani 1 1 d . . . . .
H80 H 0.3472 0.2740 0.7233 0.032 Uiso 1 1 calc R . . . .
N12 N 0.37272(9) 0.28356(9) 0.66572(4) 0.0208(4) Uani 1 1 d . . . . .
F13 F 0.00192(9) 0.59791(11) 0.45999(4) 0.0657(6) Uani 1 1 d . . . . .
F2 F 0.33680(9) 0.51375(9) 0.45113(4) 0.0561(5) Uani 1 1 d . . . . .
F3 F 0.40599(8) 0.61780(9) 0.44977(4) 0.0594(5) Uani 1 1 d . . . . .
F18 F 0.19296(10) 0.36849(9) 0.29734(5) 0.0651(6) Uani 1 1 d . . . . .
C2 C 0.32634(12) 0.54144(12) 0.63048(6) 0.0304(6) Uani 1 1 d . . . . .
H2 H 0.3418 0.5791 0.6234 0.036 Uiso 1 1 calc R . . . .
N3 N 0.23923(9) 0.35202(9) 0.66258(4) 0.0206(4) Uani 1 1 d . . . . .
C61 C 0.37075(11) 0.16506(11) 0.69513(5) 0.0232(5) Uani 1 1 d . . . . .
C81 C 0.40109(12) 0.33798(12) 0.74294(5) 0.0305(6) Uani 1 1 d . . . . .
H81 H 0.3891 0.3277 0.7625 0.037 Uiso 1 1 calc R . . . .
F8 F 0.18914(11) 0.77778(9) 0.28066(4) 0.0673(6) Uani 1 1 d . . . . .
N2 N 0.39486(9) 0.38081(9) 0.60084(4) 0.0234(4) Uani 1 1 d . . . . .
C28 C 0.12058(11) 0.49885(11) 0.67408(5) 0.0247(5) Uani 1 1 d . . . . .
H28 H 0.1434 0.5224 0.6879 0.030 Uiso 1 1 calc R . . . .
C73 C 0.16304(11) 0.23874(11) 0.57920(5) 0.0241(5) Uani 1 1 d . . . . .
C66 C 0.30944(12) 0.15282(12) 0.69988(6) 0.0297(6) Uani 1 1 d . . . . .
H66 H 0.2793 0.1669 0.6862 0.036 Uiso 1 1 calc R . . . .
F12 F 0.06758(8) 0.70018(9) 0.44581(4) 0.0515(5) Uani 1 1 d . . . . .
C103 C 0.32218(14) 0.55992(14) 0.43265(6) 0.0373(7) Uani 1 1 d . . . . .
C93 C 0.25671(13) 0.37935(12) 0.53719(5) 0.0298(6) Uani 1 1 d . . . . .
H93 H 0.2797 0.3490 0.5271 0.036 Uiso 1 1 calc R . . . .
C3 C 0.27615(12) 0.53229(12) 0.64890(6) 0.0297(6) Uani 1 1 d . . . . .
H3 H 0.2499 0.5626 0.6570 0.036 Uiso 1 1 calc R . . . .
C108 C 0.23810(13) 0.65390(12) 0.32802(6) 0.0324(6) Uani 1 1 d . . . . .
F19 F 0.29508(9) 0.39557(9) 0.32867(5) 0.0626(6) Uani 1 1 d . . . . .
C30 C 0.42008(13) 0.35073(13) 0.54934(6) 0.0332(6) Uani 1 1 d . . . . .
H30 H 0.3979 0.3847 0.5419 0.040 Uiso 1 1 calc R . . . .
C104 C 0.35712(13) 0.61249(15) 0.43211(6) 0.0383(7) Uani 1 1 d . . . . .
F9 F 0.08897(9) 0.75921(9) 0.31451(4) 0.0632(6) Uani 1 1 d . . . . .
C40 C 0.18301(15) 0.24166(13) 0.72020(6) 0.0394(7) Uani 1 1 d . . . . .
H40 H 0.1866 0.2360 0.7410 0.047 Uiso 1 1 calc R . . . .
B1 B 0.19564(13) 0.58838(14) 0.37234(6) 0.0275(6) Uani 1 1 d . . . . .
C113 C 0.13907(12) 0.58762(13) 0.39625(5) 0.0287(6) Uani 1 1 d . . . . .
N13 N 0.26396(9) 0.32054(9) 0.58436(4) 0.0217(4) Uani 1 1 d . . . . .
C72 C 0.31713(13) 0.21943(14) 0.52753(6) 0.0385(7) Uani 1 1 d D . . . .
H72 H 0.3499 0.2218 0.5415 0.046 Uiso 1 1 calc R . . . .
C56 C 0.49261(13) 0.16126(13) 0.63522(6) 0.0349(6) Uani 1 1 d . . . . .
H56 H 0.4638 0.1395 0.6234 0.042 Uiso 1 1 calc R . . . .
C107 C 0.18909(12) 0.64282(13) 0.34674(5) 0.0290(6) Uani 1 1 d . . . . .
C4 C 0.27172(11) 0.46913(11) 0.65332(5) 0.0201(5) Uani 1 1 d . . . . .
C115 C 0.07963(13) 0.64559(15) 0.43256(6) 0.0381(7) Uani 1 1 d . . . . .
C27 C 0.06474(11) 0.51901(12) 0.66423(6) 0.0292(6) Uani 1 1 d . . . . .
H27 H 0.0485 0.5566 0.6710 0.035 Uiso 1 1 calc R . . . .
C76 C 0.04070(14) 0.21724(15) 0.58906(8) 0.0545(9) Uani 1 1 d . . . . .
H76 H -0.0019 0.2102 0.5927 0.065 Uiso 1 1 calc R . . . .
C109 C 0.23941(15) 0.69848(14) 0.30635(6) 0.0412(7) Uani 1 1 d . . . . .
C91 C 0.20186(13) 0.47636(12) 0.53493(6) 0.0311(6) Uani 1 1 d . . . . .
C19 C 0.19271(14) 0.43704(14) 0.76178(6) 0.0378(7) Uani 1 1 d . . . . .
H19 H 0.1600 0.4306 0.7754 0.045 Uiso 1 1 calc R . . . .
C83 C 0.45717(13) 0.39995(13) 0.71014(6) 0.0354(7) Uani 1 1 d . . . . .
H83 H 0.4840 0.4332 0.7065 0.042 Uiso 1 1 calc R . . . .
C116 C 0.04653(13) 0.59447(17) 0.43965(6) 0.0448(8) Uani 1 1 d . . . . .
C38 C 0.20958(11) 0.30062(11) 0.67687(5) 0.0223(5) Uani 1 1 d . . . . .
C121 C 0.14543(14) 0.45710(14) 0.31724(6) 0.0393(7) Uani 1 1 d . . . . .
C17 C 0.22992(11) 0.43741(11) 0.71181(5) 0.0221(5) Uani 1 1 d . . . . .
C112 C 0.13959(13) 0.67957(13) 0.34057(6) 0.0353(6) Uani 1 1 d . . . . .
C29 C 0.42491(11) 0.34207(11) 0.57972(5) 0.0249(5) Uani 1 1 d . . . . .
C57 C 0.55443(14) 0.15502(15) 0.63026(7) 0.0472(8) Uani 1 1 d . . . . .
H57 H 0.5690 0.1285 0.6152 0.057 Uiso 1 1 calc R . . . .
C101 C 0.25601(12) 0.60048(12) 0.39378(5) 0.0270(6) Uani 1 1 d . . . . .
C90 C 0.19405(12) 0.47214(12) 0.56539(6) 0.0298(6) Uani 1 1 d . . . . .
H90 H 0.1737 0.5041 0.5756 0.036 Uiso 1 1 calc R . . . .
C114 C 0.12463(12) 0.64111(13) 0.41155(6) 0.0327(6) Uani 1 1 d . . . . .
C67 C 0.25746(11) 0.22984(11) 0.53631(5) 0.0265(6) Uani 1 1 d D . . . .
C105 C 0.34123(13) 0.65965(14) 0.41360(6) 0.0353(6) Uani 1 1 d . . . . .
C39 C 0.21420(13) 0.28957(12) 0.70709(6) 0.0311(6) Uani 1 1 d . . . . .
H39 H 0.2392 0.3153 0.7189 0.037 Uiso 1 1 calc R . . . .
C11 C 0.42039(13) 0.49626(12) 0.57054(6) 0.0310(6) Uani 1 1 d . . . . .
C84 C 0.43336(13) 0.36727(12) 0.68626(6) 0.0318(6) Uani 1 1 d . . . . .
H84 H 0.4442 0.3787 0.6667 0.038 Uiso 1 1 calc R . . . .
C26 C 0.03205(12) 0.48425(14) 0.64428(6) 0.0358(7) Uani 1 1 d . . . . .
H26 H -0.0065 0.4985 0.6371 0.043 Uiso 1 1 calc R . . . .
C55 C 0.47163(11) 0.19956(12) 0.65761(6) 0.0264(6) Uani 1 1 d . . . . .
C21 C 0.29641(14) 0.46251(14) 0.75222(6) 0.0383(7) Uani 1 1 d . . . . .
H21 H 0.3358 0.4747 0.7593 0.046 Uiso 1 1 calc R . . . .
C32 C 0.47931(13) 0.25888(14) 0.53945(6) 0.0386(7) Uani 1 1 d . . . . .
C79 C 0.39405(11) 0.31820(11) 0.69073(5) 0.0205(5) Uani 1 1 d . . . . .
C119 C 0.19867(12) 0.52394(13) 0.35251(6) 0.0287(6) Uani 1 1 d . . . . .
C122 C 0.19445(16) 0.41839(15) 0.31497(7) 0.0451(8) Uani 1 1 d . . . . .
C24 C 0.11096(12) 0.40802(13) 0.64415(6) 0.0331(6) Uani 1 1 d . . . . .
H24 H 0.1267 0.3702 0.6374 0.040 Uiso 1 1 calc R . . . .
C124 C 0.24670(13) 0.48335(13) 0.34915(6) 0.0325(6) Uani 1 1 d . . . . .
C117 C 0.05953(13) 0.53938(16) 0.42615(6) 0.0422(7) Uani 1 1 d . . . . .
C102 C 0.27282(12) 0.55536(13) 0.41397(6) 0.0318(6) Uani 1 1 d . . . . .
C31 C 0.44729(14) 0.31024(14) 0.52984(6) 0.0407(7) Uani 1 1 d . . . . .
H31 H 0.4440 0.3177 0.5092 0.049 Uiso 1 1 calc R . . . .
C120 C 0.14881(13) 0.50778(13) 0.33524(6) 0.0333(6) Uani 1 1 d . . . . .
C22 C 0.28723(12) 0.45386(12) 0.72221(6) 0.0306(6) Uani 1 1 d . . . . .
H22 H 0.3205 0.4593 0.7088 0.037 Uiso 1 1 calc R . . . .
C88 C 0.24542(11) 0.37326(11) 0.56740(5) 0.0227(5) Uani 1 1 d . . . . .
C60 C 0.51374(13) 0.23099(14) 0.67518(7) 0.0436(8) Uani 1 1 d . . . . .
H60 H 0.4998 0.2565 0.6908 0.052 Uiso 1 1 calc R . . . .
C64 C 0.33339(16) 0.09996(13) 0.74488(6) 0.0421(8) Uani 1 1 d . . . . .
H64 H 0.3203 0.0780 0.7618 0.051 Uiso 1 1 calc R . . . .
C77 C 0.07945(15) 0.16866(15) 0.58508(9) 0.0549(9) Uani 1 1 d . . . . .
H77 H 0.0639 0.1284 0.5856 0.066 Uiso 1 1 calc R . . . .
C63 C 0.39403(15) 0.11205(13) 0.74040(6) 0.0403(7) Uani 1 1 d . . . . .
H63 H 0.4238 0.0983 0.7543 0.048 Uiso 1 1 calc R . . . .
C42 C 0.14464(14) 0.21104(14) 0.67389(7) 0.0449(8) Uani 1 1 d . . . . .
H42 H 0.1215 0.1837 0.6620 0.054 Uiso 1 1 calc R . . . .
C62 C 0.41315(13) 0.14420(12) 0.71570(6) 0.0319(6) Uani 1 1 d . . . . .
H62 H 0.4559 0.1520 0.7128 0.038 Uiso 1 1 calc R . . . .
C12 C 0.47783(15) 0.51155(14) 0.56007(6) 0.0425(7) Uani 1 1 d . . . . .
H12 H 0.5137 0.5007 0.5709 0.051 Uiso 1 1 calc R . . . .
C25 C 0.05464(13) 0.42874(15) 0.63457(7) 0.0428(8) Uani 1 1 d . . . . .
H25 H 0.0310 0.4050 0.6212 0.051 Uiso 1 1 calc R . . . .
C111 C 0.13909(15) 0.72487(14) 0.31891(7) 0.0432(8) Uani 1 1 d . . . . .
C110 C 0.18928(17) 0.73443(15) 0.30194(7) 0.0476(8) Uani 1 1 d . . . . .
C82 C 0.44269(12) 0.38507(12) 0.73889(6) 0.0270(6) Uani 1 1 d . . . . .
C106 C 0.29110(12) 0.65308(12) 0.39530(6) 0.0295(6) Uani 1 1 d . . . . .
C6 C 0.48440(15) 0.51719(16) 0.64342(8) 0.0507(8) Uani 1 1 d . . . . .
H6 H 0.4526 0.5469 0.6433 0.061 Uiso 1 1 calc R . . . .
F16 F 0.09908(7) 0.54455(8) 0.33599(3) 0.0407(4) Uani 1 1 d . . . . .
N11 N 0.31676(9) 0.23015(9) 0.61889(4) 0.0195(4) Uani 1 1 d . . . . .
C53 C 0.29886(12) 0.13938(12) 0.59593(6) 0.0286(6) Uani 1 1 d . . . . .
H53 H 0.2831 0.1105 0.5823 0.034 Uiso 1 1 calc R . . . .
C54 C 0.28643(11) 0.20211(11) 0.59644(5) 0.0210(5) Uani 1 1 d . . . . .
C52 C 0.33865(12) 0.12818(11) 0.61923(6) 0.0269(6) Uani 1 1 d . . . . .
H52 H 0.3556 0.0902 0.6249 0.032 Uiso 1 1 calc R . . . .
C86 C 0.50542(16) 0.47493(14) 0.75850(7) 0.0511(9) Uani 1 1 d . . . . .
H86A H 0.4772 0.5030 0.7485 0.077 Uiso 1 1 calc GR . . . .
H86B H 0.5406 0.4661 0.7456 0.077 Uiso 1 1 calc GR . . . .
H86C H 0.5203 0.4935 0.7769 0.077 Uiso 1 1 calc GR . . . .
C70 C 0.28314(16) 0.20070(18) 0.47795(7) 0.0614(10) Uani 1 1 d D . . . .
H70 H 0.2922 0.1906 0.4580 0.074 Uiso 1 1 calc R . . . .
C65 C 0.29127(14) 0.12021(13) 0.72440(6) 0.0379(7) Uani 1 1 d . . . . .
H65 H 0.2487 0.1115 0.7272 0.046 Uiso 1 1 calc R . . . .
C87 C 0.51313(16) 0.37055(16) 0.78174(7) 0.0557(9) Uani 1 1 d . . . . .
H87A H 0.5459 0.3570 0.7683 0.084 Uiso 1 1 calc GR . . . .
H87B H 0.4886 0.3355 0.7881 0.084 Uiso 1 1 calc GR . . . .
H87C H 0.5316 0.3901 0.7991 0.084 Uiso 1 1 calc GR . . . .
C71 C 0.32940(16) 0.20553(17) 0.49843(7) 0.0557(9) Uani 1 1 d D . . . .
H71 H 0.3710 0.1991 0.4924 0.067 Uiso 1 1 calc R . . . .
C68 C 0.21133(15) 0.22489(16) 0.51584(6) 0.0455(8) Uani 1 1 d . . . . .
H68 H 0.1698 0.2314 0.5218 0.055 Uiso 1 1 calc R . . . .
C85 C 0.47132(14) 0.41598(13) 0.76566(6) 0.0377(7) Uani 1 1 d . . . . .
H85 H 0.4368 0.4265 0.7795 0.045 Uiso 1 1 calc R . . . .
C78 C 0.14065(13) 0.17928(13) 0.58039(7) 0.0423(7) Uani 1 1 d . . . . .
H78 H 0.1682 0.1461 0.5779 0.051 Uiso 1 1 calc R . . . .
C92 C 0.23470(13) 0.42952(12) 0.52148(6) 0.0332(6) Uani 1 1 d . . . . .
H92 H 0.2424 0.4318 0.5008 0.040 Uiso 1 1 calc R . . . .
C8 C 0.58018(15) 0.4820(2) 0.66157(8) 0.0671(12) Uani 1 1 d . . . . .
H8 H 0.6148 0.4868 0.6743 0.081 Uiso 1 1 calc R . . . .
C41 C 0.14702(14) 0.20201(13) 0.70421(7) 0.0415(7) Uani 1 1 d . . . . .
C35 C 0.50780(17) 0.21417(17) 0.51731(7) 0.0560(9) Uani 1 1 d . . . . .
H35 H 0.4749 0.2074 0.5021 0.067 Uiso 1 1 calc R . . . .
C7 C 0.53510(16) 0.5248(2) 0.66155(8) 0.0654(11) Uani 1 1 d . . . . .
H7 H 0.5384 0.5595 0.6739 0.078 Uiso 1 1 calc R . . . .
C14 C 0.4325(2) 0.55888(18) 0.51778(8) 0.0719(12) Uani 1 1 d . . . . .
H14 H 0.4367 0.5807 0.4998 0.086 Uiso 1 1 calc R . . . .
C45 C 0.1008(4) 0.0962(3) 0.70327(16) 0.072(2) Uani 0.778(13) 1 d . U P A 1
H45A H 0.1388 0.0834 0.6933 0.108 Uiso 0.778(13) 1 calc GR . P A 1
H45B H 0.0692 0.1059 0.6885 0.108 Uiso 0.778(13) 1 calc GR . P A 1
H45C H 0.0859 0.0634 0.7160 0.108 Uiso 0.778(13) 1 calc GR . P A 1
C9 C 0.57661(15) 0.4320(2) 0.64356(8) 0.0639(11) Uani 1 1 d . . . . .
H9 H 0.6090 0.4028 0.6437 0.077 Uiso 1 1 calc R . . . .
C10 C 0.52657(13) 0.42376(17) 0.62535(7) 0.0473(8) Uani 1 1 d . . . . .
H10 H 0.5242 0.3892 0.6129 0.057 Uiso 1 1 calc R . . . .
C51 C 0.34870(11) 0.18490(11) 0.63276(5) 0.0217(5) Uani 1 1 d . . . . .
C16 C 0.36925(15) 0.51163(13) 0.55439(6) 0.0388(7) Uani 1 1 d . . . . .
H16 H 0.3293 0.5007 0.5613 0.047 Uiso 1 1 calc R . . . .
C74 C 0.12308(13) 0.28740(13) 0.58293(7) 0.0406(7) Uani 1 1 d . . . . .
H74 H 0.1381 0.3279 0.5820 0.049 Uiso 1 1 calc R . . . .
C58 C 0.59530(14) 0.18748(17) 0.64724(9) 0.0559(10) Uani 1 1 d . . . . .
H58 H 0.6383 0.1842 0.6434 0.067 Uiso 1 1 calc R . . . .
C69 C 0.22377(16) 0.21067(18) 0.48674(7) 0.0613(10) Uani 1 1 d D . . . .
H69 H 0.1910 0.2078 0.4728 0.074 Uiso 1 1 calc R . . . .
C46B C 0.0428(9) 0.1744(9) 0.7212(6) 0.064(6) Uani 0.222(13) 1 d . U P A 2
H46A H 0.0147 0.1894 0.7058 0.096 Uiso 0.222(13) 1 calc GR . P A 2
H46B H 0.0548 0.2081 0.7341 0.096 Uiso 0.222(13) 1 calc GR . P A 2
H46C H 0.0219 0.1431 0.7328 0.096 Uiso 0.222(13) 1 calc GR . P A 2
C44B C 0.0912(10) 0.1518(8) 0.7090(5) 0.048(5) Uani 0.222(13) 1 d . U P A 2
H44B H 0.0773 0.1430 0.6883 0.057 Uiso 0.222(13) 1 calc R . P A 2
C75 C 0.06228(14) 0.27635(16) 0.58787(9) 0.0568(10) Uani 1 1 d . . . . .
H75 H 0.0345 0.3093 0.5905 0.068 Uiso 1 1 calc R . . . .
C13 C 0.48342(19) 0.54289(18) 0.53364(8) 0.0659(11) Uani 1 1 d . . . . .
H13 H 0.5233 0.5534 0.5265 0.079 Uiso 1 1 calc R . . . .
C37 C 0.5579(3) 0.2430(3) 0.50139(13) 0.129(2) Uani 1 1 d . U . . .
H37A H 0.5897 0.2562 0.5154 0.194 Uiso 1 1 calc GR . . . .
H37B H 0.5421 0.2783 0.4906 0.194 Uiso 1 1 calc GR . . . .
H37C H 0.5759 0.2141 0.4874 0.194 Uiso 1 1 calc GR . . . .
C59 C 0.57526(15) 0.22459(17) 0.66965(9) 0.0589(10) Uani 1 1 d . . . . .
H59 H 0.6045 0.2459 0.6814 0.071 Uiso 1 1 calc R . . . .
C20 C 0.24920(15) 0.45363(14) 0.77170(6) 0.0404(7) Uani 1 1 d . . . . .
H20 H 0.2560 0.4591 0.7923 0.048 Uiso 1 1 calc R . . . .
C34 C 0.45723(13) 0.29111(13) 0.58948(6) 0.0346(6) Uani 1 1 d . . . . .
H34 H 0.4612 0.2840 0.6101 0.042 Uiso 1 1 calc R . . . .
C123 C 0.24561(15) 0.43180(14) 0.33114(7) 0.0415(7) Uani 1 1 d . . . . .
C33 C 0.48383(14) 0.25028(14) 0.56959(6) 0.0391(7) Uani 1 1 d . . . . .
H33 H 0.5055 0.2159 0.5770 0.047 Uiso 1 1 calc R . . . .
C36 C 0.5215(3) 0.1526(2) 0.52943(11) 0.0989(16) Uani 1 1 d . U . . .
H36A H 0.4845 0.1363 0.5390 0.148 Uiso 1 1 calc GR . . . .
H36B H 0.5551 0.1555 0.5439 0.148 Uiso 1 1 calc GR . . . .
H36C H 0.5340 0.1256 0.5133 0.148 Uiso 1 1 calc GR . . . .
C15 C 0.37566(19) 0.54334(16) 0.52789(7) 0.0580(10) Uani 1 1 d . . . . .
H15 H 0.3400 0.5541 0.5168 0.070 Uiso 1 1 calc R . . . .
C44 C 0.1138(3) 0.15189(19) 0.72188(14) 0.0415(14) Uani 0.778(13) 1 d . . P A 1
H44 H 0.1440 0.1384 0.7373 0.050 Uiso 0.778(13) 1 calc R . P A 1
C46 C 0.0609(3) 0.1772(3) 0.73829(18) 0.075(2) Uani 0.778(13) 1 d . U P A 1
H46D H 0.0320 0.1962 0.7244 0.112 Uiso 0.778(13) 1 calc GR . P A 1
H46E H 0.0756 0.2078 0.7524 0.112 Uiso 0.778(13) 1 calc GR . P A 1
H46F H 0.0398 0.1446 0.7490 0.112 Uiso 0.778(13) 1 calc GR . P A 1
C45B C 0.1250(11) 0.0961(11) 0.7174(6) 0.078(7) Uani 0.222(13) 1 d . U P A 2
H45D H 0.1432 0.1015 0.7370 0.117 Uiso 0.222(13) 1 calc GR . P A 2
H45E H 0.1578 0.0883 0.7029 0.117 Uiso 0.222(13) 1 calc GR . P A 2
H45F H 0.0963 0.0617 0.7177 0.117 Uiso 0.222(13) 1 calc GR . P A 2
C94 C 0.17319(15) 0.52934(14) 0.51753(7) 0.0434(8) Uani 1 1 d . . . . .
H94 H 0.1848 0.5680 0.5277 0.052 Uiso 1 1 calc R . . . .
C95 C 0.1935(2) 0.53402(19) 0.48581(8) 0.0699(12) Uani 1 1 d . . . . .
H95A H 0.1831 0.4964 0.4754 0.105 Uiso 1 1 calc GR . . . .
H95B H 0.2382 0.5405 0.4850 0.105 Uiso 1 1 calc GR . . . .
H95C H 0.1723 0.5682 0.4763 0.105 Uiso 1 1 calc GR . . . .
C96 C 0.1056(2) 0.5241(3) 0.51811(13) 0.1207(19) Uani 1 1 d . U . . .
H96A H 0.0914 0.5228 0.5387 0.181 Uiso 1 1 calc GR . . . .
H96B H 0.0931 0.4868 0.5080 0.181 Uiso 1 1 calc GR . . . .
H96C H 0.0873 0.5592 0.5081 0.181 Uiso 1 1 calc GR . . . .


_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 N1 2.340(2) . ?
Lu1 N12 2.3259(19) . ?
Lu1 N3 2.3265(19) . ?
Lu1 N2 2.324(2) . ?
Lu1 N13 2.3523(19) . ?
Lu1 N11 2.338(2) . ?
P2 C23 1.782(2) . ?
P2 N3 1.637(2) . ?
P2 C4 1.765(2) . ?
P2 C17 1.803(2) . ?
P12 C73 1.778(3) . ?
P12 N13 1.636(2) . ?
P12 C67 1.800(2) . ?
P12 C54 1.770(2) . ?
P11 N12 1.642(2) . ?
P11 C61 1.814(2) . ?
P11 C55 1.782(3) . ?
P11 C51 1.765(2) . ?
P1 C1 1.749(2) . ?
P1 C5 1.786(3) . ?
P1 N2 1.634(2) . ?
P1 C11 1.812(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.400(4) . ?
C89 C88 1.402(3) . ?
F1 C102 1.357(3) . ?
F11 C114 1.362(3) . ?
F10 C112 1.339(3) . ?
F5 C106 1.365(3) . ?
N1 C1 1.368(3) . ?
N1 C4 1.358(3) . ?
F20 C124 1.337(3) . ?
F15 C118 1.375(3) . ?
C1 C2 1.411(3) . ?
C23 C28 1.405(3) . ?
C23 C24 1.389(3) . ?
F17 C121 1.333(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C18 C17 1.377(3) . ?
F6 C108 1.346(3) . ?
C118 C113 1.387(4) . ?
C118 C117 1.374(4) . ?
F7 C109 1.336(3) . ?
C43 H43 0.9500 . ?
C43 C38 1.385(4) . ?
C43 C42 1.405(4) . ?
C5 C6 1.392(4) . ?
C5 C10 1.378(4) . ?
F14 C117 1.350(3) . ?
F4 C105 1.352(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.385(3) . ?
C80 C79 1.389(3) . ?
N12 C79 1.441(3) . ?
F13 C116 1.336(3) . ?
F2 C103 1.354(3) . ?
F3 C104 1.331(3) . ?
F18 C122 1.359(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(4) . ?
N3 C38 1.453(3) . ?
C61 C66 1.371(4) . ?
C61 C62 1.385(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.386(4) . ?
F8 C110 1.356(3) . ?
N2 C29 1.437(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.363(3) . ?
C73 C78 1.398(4) . ?
C73 C74 1.388(4) . ?
C66 H66 0.9500 . ?
C66 C65 1.379(4) . ?
F12 C115 1.369(3) . ?
C103 C104 1.384(4) . ?
C103 C102 1.366(4) . ?
C93 H93 0.9500 . ?
C93 C88 1.395(3) . ?
C93 C92 1.398(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(3) . ?
C108 C107 1.379(4) . ?
C108 C109 1.388(4) . ?
F19 C123 1.340(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.391(4) . ?
C30 C31 1.386(4) . ?
C104 C105 1.378(4) . ?
F9 C111 1.338(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.386(4) . ?
C40 C41 1.376(4) . ?
B1 C113 1.634(4) . ?
B1 C107 1.673(4) . ?
B1 C101 1.649(4) . ?
B1 C119 1.681(4) . ?
C113 C114 1.402(4) . ?
N13 C88 1.449(3) . ?
C72 H72 0.9500 . ?
C72 C67 1.371(3) . ?
C72 C71 1.377(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.364(4) . ?
C56 C55 1.394(4) . ?
C107 C112 1.372(4) . ?
C115 C116 1.373(5) . ?
C115 C114 1.365(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.379(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.372(5) . ?
C76 C75 1.385(5) . ?
C109 C110 1.358(5) . ?
C91 C90 1.391(4) . ?
C91 C92 1.393(4) . ?
C91 C94 1.539(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.353(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.396(4) . ?
C83 C82 1.377(4) . ?
C116 C117 1.388(5) . ?
C38 C39 1.392(3) . ?
C121 C122 1.365(4) . ?
C121 C120 1.384(4) . ?
C17 C22 1.376(3) . ?
C112 C111 1.399(4) . ?
C29 C34 1.395(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.372(5) . ?
C101 C102 1.398(4) . ?
C101 C106 1.387(4) . ?
C90 H90 0.9500 . ?
C67 C68 1.366(4) . ?
C105 C106 1.373(4) . ?
C39 H39 0.9500 . ?
C11 C12 1.373(4) . ?
C11 C16 1.369(4) . ?
C84 H84 0.9500 . ?
C84 C79 1.391(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.389(4) . ?
C55 C60 1.394(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(4) . ?
C21 C20 1.364(4) . ?
C32 C31 1.396(4) . ?
C32 C35 1.534(4) . ?
C32 C33 1.380(4) . ?
C119 C124 1.380(4) . ?
C119 C120 1.379(4) . ?
C122 C123 1.360(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(4) . ?
C124 C123 1.398(4) . ?
C31 H31 0.9500 . ?
C120 F16 1.348(3) . ?
C22 H22 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.362(4) . ?
C64 H64 0.9500 . ?
C64 C63 1.355(4) . ?
C64 C65 1.374(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.362(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.386(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.387(4) . ?
C62 H62 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.386(4) . ?
C25 H25 0.9500 . ?
C111 C110 1.347(5) . ?
C82 C85 1.521(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(4) . ?
N11 C54 1.358(3) . ?
N11 C51 1.366(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.408(3) . ?
C53 C52 1.383(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.408(3) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 C85 1.529(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.368(4) . ?
C70 C69 1.363(4) . ?
C65 H65 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 C85 1.533(4) . ?
C71 H71 0.9500 . ?
C68 H68 0.9500 . ?
C68 C69 1.379(4) . ?
C85 H85 1.0000 . ?
C78 H78 0.9500 . ?
C92 H92 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.356(6) . ?
C8 C9 1.373(6) . ?
C41 C44B 1.653(19) . ?
C41 C44 1.541(5) . ?
C35 H35 1.0000 . ?
C35 C37 1.449(6) . ?
C35 C36 1.493(6) . ?
C7 H7 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.362(6) . ?
C14 C15 1.356(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C44 1.514(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(4) . ?
C10 H10 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.394(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.357(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.373(5) . ?
C69 H69 0.9500 . ?
C46B H46A 0.9800 . ?
C46B H46B 0.9800 . ?
C46B H46C 0.9800 . ?
C46B C44B 1.29(3) . ?
C44B H44B 1.0000 . ?
C44B C45B 1.48(3) . ?
C75 H75 0.9500 . ?
C13 H13 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C59 H59 0.9500 . ?
C20 H20 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.396(4) . ?
C33 H33 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C15 H15 0.9500 . ?
C44 H44 1.0000 . ?
C44 C46 1.476(7) . ?
C46 H46D 0.9800 . ?
C46 H46E 0.9800 . ?
C46 H46F 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C94 H94 1.0000 . ?
C94 C95 1.504(5) . ?
C94 C96 1.468(5) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Lu1 N13 106.20(7) . . ?
N12 Lu1 N1 110.19(7) . . ?
N12 Lu1 N3 89.07(7) . . ?
N12 Lu1 N13 143.60(7) . . ?
N12 Lu1 N11 71.01(7) . . ?
N3 Lu1 N1 72.56(7) . . ?
N3 Lu1 N13 102.35(7) . . ?
N3 Lu1 N11 106.30(7) . . ?
N2 Lu1 N1 71.35(7) . . ?
N2 Lu1 N12 104.02(7) . . ?
N2 Lu1 N3 143.90(7) . . ?
N2 Lu1 N13 86.93(7) . . ?
N2 Lu1 N11 109.76(7) . . ?
N11 Lu1 N1 178.23(7) . . ?
N11 Lu1 N13 72.61(7) . . ?
C23 P2 C17 105.51(11) . . ?
N3 P2 C23 114.42(11) . . ?
N3 P2 C4 105.36(11) . . ?
N3 P2 C17 116.22(11) . . ?
C4 P2 C23 107.12(11) . . ?
C4 P2 C17 107.75(11) . . ?
C73 P12 C67 104.28(11) . . ?
N13 P12 C73 112.61(11) . . ?
N13 P12 C67 118.56(11) . . ?
N13 P12 C54 105.31(11) . . ?
C54 P12 C73 109.48(12) . . ?
C54 P12 C67 106.29(11) . . ?
N12 P11 C61 115.90(11) . . ?
N12 P11 C55 112.88(11) . . ?
N12 P11 C51 104.07(11) . . ?
C55 P11 C61 105.83(11) . . ?
C51 P11 C61 107.96(11) . . ?
C51 P11 C55 110.10(12) . . ?
C1 P1 C5 107.04(12) . . ?
C1 P1 C11 108.73(12) . . ?
C5 P1 C11 105.90(12) . . ?
N2 P1 C1 104.47(11) . . ?
N2 P1 C5 113.13(12) . . ?
N2 P1 C11 117.13(12) . . ?
C90 C89 H89 119.1 . . ?
C90 C89 C88 121.7(2) . . ?
C88 C89 H89 119.1 . . ?
C1 N1 Lu1 127.25(15) . . ?
C4 N1 Lu1 126.17(15) . . ?
C4 N1 C1 104.42(19) . . ?
N1 C1 P1 111.83(17) . . ?
N1 C1 C2 112.1(2) . . ?
C2 C1 P1 136.07(19) . . ?
C28 C23 P2 120.54(18) . . ?
C24 C23 P2 118.65(19) . . ?
C24 C23 C28 120.5(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(3) . . ?
F15 C118 C113 122.3(2) . . ?
C117 C118 F15 114.0(3) . . ?
C117 C118 C113 123.7(3) . . ?
C38 C43 H43 119.6 . . ?
C38 C43 C42 120.9(3) . . ?
C42 C43 H43 119.6 . . ?
C6 C5 P1 120.4(2) . . ?
C10 C5 P1 119.8(2) . . ?
C10 C5 C6 119.7(3) . . ?
C81 C80 H80 119.9 . . ?
C81 C80 C79 120.3(2) . . ?
C79 C80 H80 119.9 . . ?
P11 N12 Lu1 122.90(10) . . ?
C79 N12 Lu1 118.06(14) . . ?
C79 N12 P11 118.94(15) . . ?
C1 C2 H2 127.4 . . ?
C3 C2 C1 105.3(2) . . ?
C3 C2 H2 127.4 . . ?
P2 N3 Lu1 121.35(10) . . ?
C38 N3 Lu1 119.04(14) . . ?
C38 N3 P2 119.31(16) . . ?
C66 C61 P11 118.04(19) . . ?
C66 C61 C62 118.1(2) . . ?
C62 C61 P11 123.8(2) . . ?
C80 C81 H81 118.7 . . ?
C80 C81 C82 122.6(2) . . ?
C82 C81 H81 118.7 . . ?
P1 N2 Lu1 122.19(10) . . ?
C29 N2 Lu1 115.04(15) . . ?
C29 N2 P1 122.75(16) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.1(2) . . ?
C27 C28 H28 119.9 . . ?
C78 C73 P12 120.1(2) . . ?
C74 C73 P12 119.6(2) . . ?
C74 C73 C78 120.2(3) . . ?
C61 C66 H66 119.8 . . ?
C61 C66 C65 120.3(3) . . ?
C65 C66 H66 119.8 . . ?
F2 C103 C104 120.8(3) . . ?
F2 C103 C102 120.6(3) . . ?
C102 C103 C104 118.6(3) . . ?
C88 C93 H93 119.5 . . ?
C88 C93 C92 121.0(2) . . ?
C92 C93 H93 119.5 . . ?
C2 C3 H3 126.8 . . ?
C2 C3 C4 106.4(2) . . ?
C4 C3 H3 126.8 . . ?
F6 C108 C107 117.9(2) . . ?
F6 C108 C109 117.0(3) . . ?
C107 C108 C109 125.1(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C31 C30 C29 120.5(3) . . ?
F3 C104 C103 119.8(3) . . ?
F3 C104 C105 119.8(3) . . ?
C105 C104 C103 120.4(3) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C41 C40 C39 122.3(3) . . ?
C113 B1 C107 113.7(2) . . ?
C113 B1 C101 101.9(2) . . ?
C113 B1 C119 112.0(2) . . ?
C107 B1 C119 103.8(2) . . ?
C101 B1 C107 111.0(2) . . ?
C101 B1 C119 114.8(2) . . ?
C118 C113 B1 126.5(2) . . ?
C118 C113 C114 114.3(2) . . ?
C114 C113 B1 119.0(2) . . ?
P12 N13 Lu1 120.09(10) . . ?
C88 N13 Lu1 119.27(14) . . ?
C88 N13 P12 120.51(16) . . ?
C67 C72 H72 120.1 . . ?
C67 C72 C71 119.7(3) . . ?
C71 C72 H72 120.1 . . ?
C57 C56 H56 120.0 . . ?
C57 C56 C55 120.0(3) . . ?
C55 C56 H56 120.0 . . ?
C108 C107 B1 119.1(2) . . ?
C112 C107 C108 111.8(2) . . ?
C112 C107 B1 129.0(2) . . ?
N1 C4 P2 113.16(17) . . ?
N1 C4 C3 111.8(2) . . ?
C3 C4 P2 135.03(19) . . ?
F12 C115 C116 121.3(3) . . ?
C114 C115 F12 120.3(3) . . ?
C114 C115 C116 118.4(3) . . ?
C28 C27 H27 120.4 . . ?
C28 C27 C26 119.2(3) . . ?
C26 C27 H27 120.4 . . ?
C77 C76 H76 119.3 . . ?
C77 C76 C75 121.5(3) . . ?
C75 C76 H76 119.3 . . ?
F7 C109 C108 120.6(3) . . ?
F7 C109 C110 119.4(3) . . ?
C110 C109 C108 120.0(3) . . ?
C90 C91 C92 116.4(2) . . ?
C90 C91 C94 120.6(3) . . ?
C92 C91 C94 123.0(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C84 C83 H83 119.2 . . ?
C82 C83 H83 119.2 . . ?
C82 C83 C84 121.6(2) . . ?
F13 C116 C115 119.4(3) . . ?
F13 C116 C117 120.0(3) . . ?
C115 C116 C117 120.6(3) . . ?
C43 C38 N3 120.1(2) . . ?
C43 C38 C39 117.1(2) . . ?
C39 C38 N3 122.8(2) . . ?
F17 C121 C122 118.2(3) . . ?
F17 C121 C120 121.4(3) . . ?
C122 C121 C120 120.5(3) . . ?
C18 C17 P2 122.28(19) . . ?
C22 C17 P2 118.72(19) . . ?
C22 C17 C18 118.8(2) . . ?
F10 C112 C107 120.0(2) . . ?
F10 C112 C111 115.3(3) . . ?
C107 C112 C111 124.7(3) . . ?
C30 C29 N2 122.8(2) . . ?
C30 C29 C34 117.4(2) . . ?
C34 C29 N2 119.7(2) . . ?
C56 C57 H57 120.4 . . ?
C56 C57 C58 119.2(3) . . ?
C58 C57 H57 120.4 . . ?
C102 C101 B1 118.4(2) . . ?
C106 C101 B1 126.7(2) . . ?
C106 C101 C102 114.8(2) . . ?
C89 C90 H90 119.2 . . ?
C91 C90 C89 121.5(2) . . ?
C91 C90 H90 119.2 . . ?
F11 C114 C113 120.7(2) . . ?
F11 C114 C115 115.0(3) . . ?
C115 C114 C113 124.3(3) . . ?
C72 C67 P12 118.8(2) . . ?
C68 C67 P12 122.6(2) . . ?
C68 C67 C72 118.6(2) . . ?
F4 C105 C104 121.0(2) . . ?
F4 C105 C106 120.0(3) . . ?
C106 C105 C104 119.0(3) . . ?
C40 C39 C38 121.2(3) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C12 C11 P1 121.2(2) . . ?
C16 C11 P1 119.6(2) . . ?
C16 C11 C12 119.2(3) . . ?
C83 C84 H84 119.5 . . ?
C79 C84 C83 121.0(2) . . ?
C79 C84 H84 119.5 . . ?
C27 C26 H26 119.5 . . ?
C27 C26 C25 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C56 C55 P11 121.0(2) . . ?
C60 C55 P11 118.8(2) . . ?
C60 C55 C56 120.1(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C31 C32 C35 121.1(3) . . ?
C33 C32 C31 117.0(3) . . ?
C33 C32 C35 121.9(3) . . ?
C80 C79 N12 122.8(2) . . ?
C80 C79 C84 117.6(2) . . ?
C84 C79 N12 119.6(2) . . ?
C124 C119 B1 129.5(2) . . ?
C120 C119 B1 119.3(2) . . ?
C120 C119 C124 111.1(3) . . ?
F18 C122 C121 122.1(3) . . ?
F18 C122 C123 120.7(3) . . ?
C123 C122 C121 117.2(3) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 H24 120.7 . . ?
F20 C124 C119 119.5(2) . . ?
F20 C124 C123 115.2(3) . . ?
C119 C124 C123 125.3(3) . . ?
C118 C117 C116 118.7(3) . . ?
F14 C117 C118 119.6(3) . . ?
F14 C117 C116 121.8(3) . . ?
F1 C102 C103 115.7(2) . . ?
F1 C102 C101 120.6(2) . . ?
C103 C102 C101 123.7(3) . . ?
C30 C31 C32 122.3(3) . . ?
C30 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C119 C120 C121 125.7(3) . . ?
F16 C120 C121 117.2(2) . . ?
F16 C120 C119 117.1(2) . . ?
C17 C22 C21 120.0(3) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C89 C88 N13 120.2(2) . . ?
C93 C88 C89 116.6(2) . . ?
C93 C88 N13 123.2(2) . . ?
C55 C60 H60 120.6 . . ?
C59 C60 C55 118.9(3) . . ?
C59 C60 H60 120.6 . . ?
C63 C64 H64 120.7 . . ?
C63 C64 C65 118.6(3) . . ?
C65 C64 H64 120.7 . . ?
C76 C77 H77 120.6 . . ?
C78 C77 C76 118.8(3) . . ?
C78 C77 H77 120.6 . . ?
C64 C63 H63 119.6 . . ?
C64 C63 C62 120.7(3) . . ?
C62 C63 H63 119.6 . . ?
C43 C42 H42 119.2 . . ?
C41 C42 C43 121.6(3) . . ?
C41 C42 H42 119.2 . . ?
C61 C62 C63 120.9(3) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
F9 C111 C112 120.9(3) . . ?
F9 C111 C110 118.8(3) . . ?
C110 C111 C112 120.3(3) . . ?
F8 C110 C109 121.1(3) . . ?
C111 C110 F8 120.9(3) . . ?
C111 C110 C109 118.0(3) . . ?
C81 C82 C85 119.7(2) . . ?
C83 C82 C81 116.8(2) . . ?
C83 C82 C85 123.5(2) . . ?
F5 C106 C101 123.3(2) . . ?
F5 C106 C105 113.2(2) . . ?
C105 C106 C101 123.4(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C54 N11 Lu1 126.71(15) . . ?
C54 N11 C51 104.84(19) . . ?
C51 N11 Lu1 128.32(15) . . ?
C54 C53 H53 126.8 . . ?
C52 C53 H53 126.8 . . ?
C52 C53 C54 106.4(2) . . ?
N11 C54 P12 113.60(17) . . ?
N11 C54 C53 111.5(2) . . ?
C53 C54 P12 134.87(18) . . ?
C53 C52 H52 127.2 . . ?
C53 C52 C51 105.6(2) . . ?
C51 C52 H52 127.2 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
C71 C70 H70 120.7 . . ?
C69 C70 H70 120.7 . . ?
C69 C70 C71 118.7(3) . . ?
C66 C65 H65 119.3 . . ?
C64 C65 C66 121.5(3) . . ?
C64 C65 H65 119.3 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
C72 C71 H71 119.2 . . ?
C70 C71 C72 121.5(3) . . ?
C70 C71 H71 119.2 . . ?
C67 C68 H68 119.3 . . ?
C67 C68 C69 121.5(3) . . ?
C69 C68 H68 119.3 . . ?
C82 C85 C86 114.1(2) . . ?
C82 C85 C87 109.0(2) . . ?
C82 C85 H85 107.2 . . ?
C86 C85 C87 111.7(3) . . ?
C86 C85 H85 107.2 . . ?
C87 C85 H85 107.2 . . ?
C73 C78 H78 119.9 . . ?
C77 C78 C73 120.3(3) . . ?
C77 C78 H78 119.9 . . ?
C93 C92 H92 118.7 . . ?
C91 C92 C93 122.5(2) . . ?
C91 C92 H92 118.7 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.1(3) . . ?
C9 C8 H8 119.4 . . ?
C40 C41 C42 116.7(3) . . ?
C40 C41 C44B 140.4(9) . . ?
C40 C41 C44 116.5(4) . . ?
C42 C41 C44B 101.4(9) . . ?
C42 C41 C44 126.8(4) . . ?
C32 C35 H35 104.9 . . ?
C37 C35 C32 110.1(3) . . ?
C37 C35 H35 104.9 . . ?
C37 C35 C36 115.6(4) . . ?
C36 C35 C32 115.1(3) . . ?
C36 C35 H35 104.9 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.3(4) . . ?
C8 C7 H7 120.4 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C13 119.4(3) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 120.3 . . ?
C9 C10 C5 119.3(3) . . ?
C9 C10 H10 120.3 . . ?
N11 C51 P11 112.53(17) . . ?
N11 C51 C52 111.7(2) . . ?
C52 C51 P11 135.75(19) . . ?
C11 C16 H16 119.9 . . ?
C11 C16 C15 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C73 C74 H74 120.5 . . ?
C75 C74 C73 119.1(3) . . ?
C75 C74 H74 120.5 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.3(3) . . ?
C59 C58 H58 119.3 . . ?
C70 C69 C68 119.9(3) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
H46A C46B H46B 109.5 . . ?
H46A C46B H46C 109.5 . . ?
H46B C46B H46C 109.5 . . ?
C44B C46B H46A 109.5 . . ?
C44B C46B H46B 109.5 . . ?
C44B C46B H46C 109.5 . . ?
C41 C44B H44B 103.2 . . ?
C46B C44B C41 113.1(15) . . ?
C46B C44B H44B 103.2 . . ?
C46B C44B C45B 128.0(19) . . ?
C45B C44B C41 103.2(18) . . ?
C45B C44B H44B 103.2 . . ?
C76 C75 H75 119.9 . . ?
C74 C75 C76 120.2(3) . . ?
C74 C75 H75 119.9 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C60 C59 C58 120.4(3) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C29 C34 H34 119.3 . . ?
C29 C34 C33 121.4(3) . . ?
C33 C34 H34 119.3 . . ?
F19 C123 C122 118.5(3) . . ?
F19 C123 C124 121.3(3) . . ?
C122 C123 C124 120.2(3) . . ?
C32 C33 C34 121.2(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C41 C44 H44 105.6 . . ?
C45 C44 C41 112.3(4) . . ?
C45 C44 H44 105.6 . . ?
C46 C44 C41 110.6(4) . . ?
C46 C44 C45 116.2(5) . . ?
C46 C44 H44 105.6 . . ?
C44 C46 H46D 109.5 . . ?
C44 C46 H46E 109.5 . . ?
C44 C46 H46F 109.5 . . ?
H46D C46 H46E 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
C44B C45B H45D 109.5 . . ?
C44B C45B H45E 109.5 . . ?
C44B C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C91 C94 H94 108.0 . . ?
C95 C94 C91 115.0(3) . . ?
C95 C94 H94 108.0 . . ?
C96 C94 C91 109.5(3) . . ?
C96 C94 H94 108.0 . . ?
C96 C94 C95 108.3(3) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 N1 C1 P1 -16.9(2) . . . . ?
Lu1 N1 C1 C2 164.81(17) . . . . ?
Lu1 N1 C4 P2 14.5(2) . . . . ?
Lu1 N1 C4 C3 -164.73(16) . . . . ?
Lu1 N12 C79 C80 120.5(2) . . . . ?
Lu1 N12 C79 C84 -58.6(3) . . . . ?
Lu1 N3 C38 C43 -65.2(3) . . . . ?
Lu1 N3 C38 C39 114.0(2) . . . . ?
Lu1 N2 C29 C30 114.6(2) . . . . ?
Lu1 N2 C29 C34 -61.1(3) . . . . ?
Lu1 N13 C88 C89 -48.7(3) . . . . ?
Lu1 N13 C88 C93 130.2(2) . . . . ?
Lu1 N11 C54 P12 -1.6(3) . . . . ?
Lu1 N11 C54 C53 176.14(16) . . . . ?
Lu1 N11 C51 P11 4.9(3) . . . . ?
Lu1 N11 C51 C52 -176.20(16) . . . . ?
P2 C23 C28 C27 172.30(19) . . . . ?
P2 C23 C24 C25 -172.8(2) . . . . ?
P2 N3 C38 C43 120.9(2) . . . . ?
P2 N3 C38 C39 -59.9(3) . . . . ?
P2 C17 C22 C21 -175.3(2) . . . . ?
P12 C73 C78 C77 178.5(3) . . . . ?
P12 C73 C74 C75 -177.9(3) . . . . ?
P12 N13 C88 C89 127.1(2) . . . . ?
P12 N13 C88 C93 -54.1(3) . . . . ?
P12 C67 C68 C69 176.5(3) . . . . ?
P11 N12 C79 C80 -63.0(3) . . . . ?
P11 N12 C79 C84 117.9(2) . . . . ?
P11 C61 C66 C65 -176.9(2) . . . . ?
P11 C61 C62 C63 176.0(2) . . . . ?
P11 C55 C60 C59 -176.4(3) . . . . ?
P1 C1 C2 C3 -178.5(2) . . . . ?
P1 C5 C6 C7 174.6(3) . . . . ?
P1 C5 C10 C9 -174.5(3) . . . . ?
P1 N2 C29 C30 -63.5(3) . . . . ?
P1 N2 C29 C34 120.8(2) . . . . ?
P1 C11 C12 C13 177.7(3) . . . . ?
P1 C11 C16 C15 -177.9(2) . . . . ?
F10 C112 C111 F9 1.6(4) . . . . ?
F10 C112 C111 C110 -178.1(3) . . . . ?
N1 C1 C2 C3 -0.8(3) . . . . ?
F20 C124 C123 F19 -0.4(4) . . . . ?
F20 C124 C123 C122 -178.4(3) . . . . ?
F15 C118 C113 B1 -2.5(4) . . . . ?
F15 C118 C113 C114 -177.6(2) . . . . ?
F15 C118 C117 F14 -1.0(4) . . . . ?
F15 C118 C117 C116 179.6(2) . . . . ?
C1 P1 C5 C6 -31.3(3) . . . . ?
C1 P1 C5 C10 144.3(2) . . . . ?
C1 P1 N2 Lu1 -13.99(15) . . . . ?
C1 P1 N2 C29 163.98(19) . . . . ?
C1 P1 C11 C12 139.2(2) . . . . ?
C1 P1 C11 C16 -44.0(3) . . . . ?
C1 N1 C4 P2 178.71(16) . . . . ?
C1 N1 C4 C3 -0.5(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C23 P2 N3 Lu1 118.12(12) . . . . ?
C23 P2 N3 C38 -68.2(2) . . . . ?
C23 P2 C4 N1 -130.98(17) . . . . ?
C23 P2 C4 C3 48.0(3) . . . . ?
C23 P2 C17 C18 37.1(2) . . . . ?
C23 P2 C17 C22 -148.2(2) . . . . ?
C23 C28 C27 C26 0.2(4) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
F17 C121 C122 F18 0.1(5) . . . . ?
F17 C121 C122 C123 179.9(3) . . . . ?
F17 C121 C120 C119 179.3(3) . . . . ?
F17 C121 C120 F16 -0.6(4) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C18 C17 C22 C21 -0.5(4) . . . . ?
F6 C108 C107 B1 -0.3(4) . . . . ?
F6 C108 C107 C112 -179.0(2) . . . . ?
F6 C108 C109 F7 0.0(4) . . . . ?
F6 C108 C109 C110 -179.5(3) . . . . ?
C118 C113 C114 F11 177.5(2) . . . . ?
C118 C113 C114 C115 -2.6(4) . . . . ?
F7 C109 C110 F8 1.4(5) . . . . ?
F7 C109 C110 C111 179.9(3) . . . . ?
C43 C38 C39 C40 -3.8(4) . . . . ?
C43 C42 C41 C40 -2.3(5) . . . . ?
C43 C42 C41 C44B 166.8(7) . . . . ?
C43 C42 C41 C44 178.1(4) . . . . ?
C5 P1 C1 N1 -102.47(18) . . . . ?
C5 P1 C1 C2 75.3(3) . . . . ?
C5 P1 N2 Lu1 102.08(14) . . . . ?
C5 P1 N2 C29 -80.0(2) . . . . ?
C5 P1 C11 C12 24.5(3) . . . . ?
C5 P1 C11 C16 -158.7(2) . . . . ?
C5 C6 C7 C8 0.0(6) . . . . ?
F4 C105 C106 F5 -1.0(4) . . . . ?
F4 C105 C106 C101 178.6(2) . . . . ?
C80 C81 C82 C83 2.3(4) . . . . ?
C80 C81 C82 C85 -175.8(3) . . . . ?
N12 P11 C61 C66 70.9(2) . . . . ?
N12 P11 C61 C62 -105.3(2) . . . . ?
N12 P11 C55 C56 -130.2(2) . . . . ?
N12 P11 C55 C60 47.5(3) . . . . ?
N12 P11 C51 N11 3.6(2) . . . . ?
N12 P11 C51 C52 -175.0(3) . . . . ?
F13 C116 C117 C118 179.3(3) . . . . ?
F13 C116 C117 F14 -0.1(4) . . . . ?
F2 C103 C104 F3 0.5(4) . . . . ?
F2 C103 C104 C105 -178.8(3) . . . . ?
F2 C103 C102 F1 1.0(4) . . . . ?
F2 C103 C102 C101 -178.2(3) . . . . ?
F3 C104 C105 F4 -1.1(4) . . . . ?
F3 C104 C105 C106 179.3(3) . . . . ?
F18 C122 C123 F19 1.8(5) . . . . ?
F18 C122 C123 C124 179.8(3) . . . . ?
C2 C3 C4 P2 -179.0(2) . . . . ?
C2 C3 C4 N1 0.0(3) . . . . ?
N3 P2 C23 C28 173.46(18) . . . . ?
N3 P2 C23 C24 -12.9(2) . . . . ?
N3 P2 C4 N1 -8.75(19) . . . . ?
N3 P2 C4 C3 170.2(3) . . . . ?
N3 P2 C17 C18 -90.8(2) . . . . ?
N3 P2 C17 C22 83.8(2) . . . . ?
N3 C38 C39 C40 177.0(2) . . . . ?
C61 P11 N12 Lu1 -129.05(12) . . . . ?
C61 P11 N12 C79 54.7(2) . . . . ?
C61 P11 C55 C56 102.0(2) . . . . ?
C61 P11 C55 C60 -80.2(2) . . . . ?
C61 P11 C51 N11 127.28(18) . . . . ?
C61 P11 C51 C52 -51.3(3) . . . . ?
C61 C66 C65 C64 1.0(4) . . . . ?
C81 C80 C79 N12 176.3(2) . . . . ?
C81 C80 C79 C84 -4.6(4) . . . . ?
C81 C82 C85 C86 -167.9(3) . . . . ?
C81 C82 C85 C87 66.4(3) . . . . ?
N2 P1 C1 N1 17.76(19) . . . . ?
N2 P1 C1 C2 -164.5(3) . . . . ?
N2 P1 C5 C6 -145.8(2) . . . . ?
N2 P1 C5 C10 29.7(3) . . . . ?
N2 P1 C11 C12 -102.8(3) . . . . ?
N2 P1 C11 C16 74.0(3) . . . . ?
N2 C29 C34 C33 176.0(3) . . . . ?
C28 C23 C24 C25 0.9(4) . . . . ?
C28 C27 C26 C25 1.2(4) . . . . ?
C73 P12 N13 Lu1 104.77(13) . . . . ?
C73 P12 N13 C88 -71.0(2) . . . . ?
C73 P12 C67 C72 -162.9(2) . . . . ?
C73 P12 C67 C68 19.6(3) . . . . ?
C73 P12 C54 N11 -111.43(19) . . . . ?
C73 P12 C54 C53 71.5(3) . . . . ?
C73 C74 C75 C76 -0.2(5) . . . . ?
C66 C61 C62 C63 -0.2(4) . . . . ?
F12 C115 C116 F13 -0.4(4) . . . . ?
F12 C115 C116 C117 -179.6(3) . . . . ?
F12 C115 C114 F11 1.7(4) . . . . ?
F12 C115 C114 C113 -178.2(2) . . . . ?
C103 C104 C105 F4 178.2(3) . . . . ?
C103 C104 C105 C106 -1.4(4) . . . . ?
C108 C107 C112 F10 176.4(2) . . . . ?
C108 C107 C112 C111 -2.7(4) . . . . ?
C108 C109 C110 F8 -179.1(3) . . . . ?
C108 C109 C110 C111 -0.6(5) . . . . ?
C30 C29 C34 C33 0.1(4) . . . . ?
C104 C103 C102 F1 -179.5(2) . . . . ?
C104 C103 C102 C101 1.3(4) . . . . ?
C104 C105 C106 F5 178.7(2) . . . . ?
C104 C105 C106 C101 -1.8(4) . . . . ?
F9 C111 C110 F8 -0.4(5) . . . . ?
F9 C111 C110 C109 -178.9(3) . . . . ?
C40 C41 C44B C46B 58(2) . . . . ?
C40 C41 C44B C45B -84.1(18) . . . . ?
C40 C41 C44 C45 -153.8(6) . . . . ?
C40 C41 C44 C46 74.7(5) . . . . ?
B1 C113 C114 F11 2.0(4) . . . . ?
B1 C113 C114 C115 -178.1(2) . . . . ?
B1 C107 C112 F10 -2.2(4) . . . . ?
B1 C107 C112 C111 178.7(3) . . . . ?
B1 C101 C102 F1 0.2(4) . . . . ?
B1 C101 C102 C103 179.4(3) . . . . ?
B1 C101 C106 F5 0.1(4) . . . . ?
B1 C101 C106 C105 -179.5(3) . . . . ?
B1 C119 C124 F20 1.3(4) . . . . ?
B1 C119 C124 C123 -177.4(3) . . . . ?
B1 C119 C120 C121 178.2(3) . . . . ?
B1 C119 C120 F16 -1.8(4) . . . . ?
C113 C118 C117 F14 179.0(3) . . . . ?
C113 C118 C117 C116 -0.4(4) . . . . ?
C113 B1 C107 C108 170.6(2) . . . . ?
C113 B1 C107 C112 -11.0(4) . . . . ?
C113 B1 C101 C102 66.5(3) . . . . ?
C113 B1 C101 C106 -109.6(3) . . . . ?
C113 B1 C119 C124 -123.3(3) . . . . ?
C113 B1 C119 C120 60.5(3) . . . . ?
N13 P12 C73 C78 -160.2(2) . . . . ?
N13 P12 C73 C74 18.0(3) . . . . ?
N13 P12 C67 C72 70.9(3) . . . . ?
N13 P12 C67 C68 -106.6(3) . . . . ?
N13 P12 C54 N11 9.9(2) . . . . ?
N13 P12 C54 C53 -167.2(3) . . . . ?
C72 C67 C68 C69 -1.0(5) . . . . ?
C56 C57 C58 C59 2.0(5) . . . . ?
C56 C55 C60 C59 1.4(5) . . . . ?
C107 C108 C109 F7 178.1(3) . . . . ?
C107 C108 C109 C110 -1.4(5) . . . . ?
C107 B1 C113 C118 131.4(3) . . . . ?
C107 B1 C113 C114 -53.6(3) . . . . ?
C107 B1 C101 C102 -172.1(2) . . . . ?
C107 B1 C101 C106 11.8(4) . . . . ?
C107 B1 C119 C124 113.6(3) . . . . ?
C107 B1 C119 C120 -62.5(3) . . . . ?
C107 C112 C111 F9 -179.3(3) . . . . ?
C107 C112 C111 C110 1.0(5) . . . . ?
C4 P2 C23 C28 -70.2(2) . . . . ?
C4 P2 C23 C24 103.5(2) . . . . ?
C4 P2 N3 Lu1 0.73(14) . . . . ?
C4 P2 N3 C38 174.43(17) . . . . ?
C4 P2 C17 C18 151.3(2) . . . . ?
C4 P2 C17 C22 -34.1(2) . . . . ?
C4 N1 C1 P1 179.11(16) . . . . ?
C4 N1 C1 C2 0.8(3) . . . . ?
C115 C116 C117 C118 -1.5(4) . . . . ?
C115 C116 C117 F14 179.1(3) . . . . ?
C27 C26 C25 C24 -1.6(5) . . . . ?
C76 C77 C78 C73 -1.0(5) . . . . ?
C109 C108 C107 B1 -178.4(3) . . . . ?
C109 C108 C107 C112 2.9(4) . . . . ?
C19 C18 C17 P2 173.9(2) . . . . ?
C19 C18 C17 C22 -0.8(4) . . . . ?
C83 C84 C79 C80 3.9(4) . . . . ?
C83 C84 C79 N12 -176.9(2) . . . . ?
C83 C82 C85 C86 14.2(4) . . . . ?
C83 C82 C85 C87 -111.5(3) . . . . ?
C116 C115 C114 F11 -179.2(2) . . . . ?
C116 C115 C114 C113 0.9(4) . . . . ?
C38 C43 C42 C41 -0.3(5) . . . . ?
C121 C122 C123 F19 -178.0(3) . . . . ?
C121 C122 C123 C124 0.0(5) . . . . ?
C17 P2 C23 C28 44.4(2) . . . . ?
C17 P2 C23 C24 -141.9(2) . . . . ?
C17 P2 N3 Lu1 -118.45(13) . . . . ?
C17 P2 N3 C38 55.2(2) . . . . ?
C17 P2 C4 N1 115.92(17) . . . . ?
C17 P2 C4 C3 -65.1(3) . . . . ?
C17 C18 C19 C20 1.2(4) . . . . ?
C112 C111 C110 F8 179.3(3) . . . . ?
C112 C111 C110 C109 0.8(5) . . . . ?
C29 C30 C31 C32 1.3(5) . . . . ?
C29 C34 C33 C32 0.2(5) . . . . ?
C57 C56 C55 P11 177.0(2) . . . . ?
C57 C56 C55 C60 -0.8(4) . . . . ?
C57 C58 C59 C60 -1.3(6) . . . . ?
C101 B1 C113 C118 -109.0(3) . . . . ?
C101 B1 C113 C114 65.9(3) . . . . ?
C101 B1 C107 C108 56.4(3) . . . . ?
C101 B1 C107 C112 -125.2(3) . . . . ?
C101 B1 C119 C124 -7.7(4) . . . . ?
C101 B1 C119 C120 176.1(2) . . . . ?
C90 C89 C88 C93 4.5(4) . . . . ?
C90 C89 C88 N13 -176.6(2) . . . . ?
C90 C91 C92 C93 2.6(4) . . . . ?
C90 C91 C94 C95 170.6(3) . . . . ?
C90 C91 C94 C96 -67.3(4) . . . . ?
C114 C115 C116 F13 -179.5(3) . . . . ?
C114 C115 C116 C117 1.3(4) . . . . ?
C67 P12 C73 C78 70.0(2) . . . . ?
C67 P12 C73 C74 -111.8(2) . . . . ?
C67 P12 N13 Lu1 -133.16(12) . . . . ?
C67 P12 N13 C88 51.1(2) . . . . ?
C67 P12 C54 N11 136.49(18) . . . . ?
C67 P12 C54 C53 -40.6(3) . . . . ?
C67 C72 C71 C70 -1.2(6) . . . . ?
C67 C68 C69 C70 0.6(6) . . . . ?
C39 C40 C41 C42 1.8(5) . . . . ?
C39 C40 C41 C44B -161.3(12) . . . . ?
C39 C40 C41 C44 -178.5(3) . . . . ?
C11 P1 C1 N1 143.55(17) . . . . ?
C11 P1 C1 C2 -38.7(3) . . . . ?
C11 P1 C5 C6 84.6(3) . . . . ?
C11 P1 C5 C10 -99.9(2) . . . . ?
C11 P1 N2 Lu1 -134.31(13) . . . . ?
C11 P1 N2 C29 43.7(2) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C11 C16 C15 C14 0.4(5) . . . . ?
C84 C83 C82 C81 -3.0(4) . . . . ?
C84 C83 C82 C85 175.0(3) . . . . ?
C55 P11 N12 Lu1 108.66(13) . . . . ?
C55 P11 N12 C79 -67.6(2) . . . . ?
C55 P11 C61 C66 -163.2(2) . . . . ?
C55 P11 C61 C62 20.6(3) . . . . ?
C55 P11 C51 N11 -117.63(18) . . . . ?
C55 P11 C51 C52 63.8(3) . . . . ?
C55 C56 C57 C58 -0.9(5) . . . . ?
C55 C60 C59 C58 -0.4(5) . . . . ?
C79 C80 C81 C82 1.5(4) . . . . ?
C119 B1 C113 C118 14.1(4) . . . . ?
C119 B1 C113 C114 -170.9(2) . . . . ?
C119 B1 C107 C108 -67.5(3) . . . . ?
C119 B1 C107 C112 111.0(3) . . . . ?
C119 B1 C101 C102 -54.7(3) . . . . ?
C119 B1 C101 C106 129.2(3) . . . . ?
C119 C124 C123 F19 178.4(3) . . . . ?
C119 C124 C123 C122 0.4(5) . . . . ?
C122 C121 C120 C119 -1.2(5) . . . . ?
C122 C121 C120 F16 178.8(3) . . . . ?
C24 C23 C28 C27 -1.3(4) . . . . ?
C124 C119 C120 C121 1.4(4) . . . . ?
C124 C119 C120 F16 -178.6(2) . . . . ?
C117 C118 C113 B1 177.5(3) . . . . ?
C117 C118 C113 C114 2.3(4) . . . . ?
C102 C103 C104 F3 -179.0(3) . . . . ?
C102 C103 C104 C105 1.6(4) . . . . ?
C102 C101 C106 F5 -176.1(2) . . . . ?
C102 C101 C106 C105 4.3(4) . . . . ?
C31 C30 C29 N2 -176.6(3) . . . . ?
C31 C30 C29 C34 -0.8(4) . . . . ?
C31 C32 C35 C37 66.8(5) . . . . ?
C31 C32 C35 C36 -160.4(4) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C120 C121 C122 F18 -179.5(3) . . . . ?
C120 C121 C122 C123 0.4(5) . . . . ?
C120 C119 C124 F20 177.7(2) . . . . ?
C120 C119 C124 C123 -1.0(4) . . . . ?
C22 C21 C20 C19 -0.9(5) . . . . ?
C88 C89 C90 C91 -0.5(4) . . . . ?
C88 C93 C92 C91 1.4(4) . . . . ?
C64 C63 C62 C61 0.4(4) . . . . ?
C77 C76 C75 C74 -0.5(6) . . . . ?
C63 C64 C65 C66 -0.8(4) . . . . ?
C42 C43 C38 N3 -177.5(3) . . . . ?
C42 C43 C38 C39 3.3(4) . . . . ?
C42 C41 C44B C46B -106.8(17) . . . . ?
C42 C41 C44B C45B 111.3(19) . . . . ?
C42 C41 C44 C45 25.8(8) . . . . ?
C42 C41 C44 C46 -105.8(5) . . . . ?
C62 C61 C66 C65 -0.5(4) . . . . ?
C12 C11 C16 C15 -1.1(4) . . . . ?
C82 C83 C84 C79 -0.1(5) . . . . ?
C106 C101 C102 F1 176.7(2) . . . . ?
C106 C101 C102 C103 -4.1(4) . . . . ?
C6 C5 C10 C9 1.1(5) . . . . ?
C53 C52 C51 P11 178.8(2) . . . . ?
C53 C52 C51 N11 0.2(3) . . . . ?
C54 P12 C73 C78 -43.4(3) . . . . ?
C54 P12 C73 C74 134.8(2) . . . . ?
C54 P12 N13 Lu1 -14.47(15) . . . . ?
C54 P12 N13 C88 169.80(18) . . . . ?
C54 P12 C67 C72 -47.3(3) . . . . ?
C54 P12 C67 C68 135.2(3) . . . . ?
C54 N11 C51 P11 -179.09(16) . . . . ?
C54 N11 C51 C52 -0.1(3) . . . . ?
C54 C53 C52 C51 -0.2(3) . . . . ?
C52 C53 C54 P12 177.3(2) . . . . ?
C52 C53 C54 N11 0.1(3) . . . . ?
C65 C64 C63 C62 0.1(5) . . . . ?
C71 C72 C67 P12 -176.3(3) . . . . ?
C71 C72 C67 C68 1.3(5) . . . . ?
C71 C70 C69 C68 -0.4(6) . . . . ?
C78 C73 C74 C75 0.4(5) . . . . ?
C92 C93 C88 C89 -4.9(4) . . . . ?
C92 C93 C88 N13 176.2(2) . . . . ?
C92 C91 C90 C89 -3.0(4) . . . . ?
C92 C91 C94 C95 -11.6(5) . . . . ?
C92 C91 C94 C96 110.5(4) . . . . ?
C8 C9 C10 C5 -0.2(5) . . . . ?
C41 C40 C39 C38 1.2(4) . . . . ?
C35 C32 C31 C30 178.7(3) . . . . ?
C35 C32 C33 C34 -179.5(3) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C9 C8 C7 C6 1.0(6) . . . . ?
C10 C5 C6 C7 -1.0(5) . . . . ?
C51 P11 N12 Lu1 -10.69(15) . . . . ?
C51 P11 N12 C79 173.04(18) . . . . ?
C51 P11 C61 C66 -45.3(2) . . . . ?
C51 P11 C61 C62 138.5(2) . . . . ?
C51 P11 C55 C56 -14.4(3) . . . . ?
C51 P11 C55 C60 163.3(2) . . . . ?
C51 N11 C54 P12 -177.78(16) . . . . ?
C51 N11 C54 C53 0.0(3) . . . . ?
C16 C11 C12 C13 0.9(5) . . . . ?
C74 C73 C78 C77 0.3(5) . . . . ?
C69 C70 C71 C72 0.8(6) . . . . ?
C44B C41 C44 C45 50.6(15) . . . . ?
C44B C41 C44 C46 -81.0(16) . . . . ?
C75 C76 C77 C78 1.2(6) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C20 C21 C22 C17 1.3(4) . . . . ?
C33 C32 C31 C30 -1.1(5) . . . . ?
C33 C32 C35 C37 -113.4(5) . . . . ?
C33 C32 C35 C36 19.4(5) . . . . ?
C15 C14 C13 C12 -0.7(6) . . . . ?
C44 C41 C44B C46B 93(2) . . . . ?
C44 C41 C44B C45B -48.7(19) . . . . ?
C94 C91 C90 C89 174.9(3) . . . . ?
C94 C91 C92 C93 -175.2(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.198 0.128 0.570 408.3 15.6 ?
2 -0.302 -0.128 0.070 408.3 13.8 ?
3 -0.198 0.372 0.070 408.3 12.1 ?
4 0.081 0.174 0.281 47.5 0.0 ?
5 0.081 0.326 0.781 47.5 0.0 ?
6 -0.302 0.628 0.570 408.3 15.7 ?
7 0.198 0.628 0.930 408.3 16.3 ?
8 0.302 0.372 0.430 408.3 12.7 ?
9 0.198 0.872 0.430 408.3 12.8 ?
10 -0.081 0.674 0.219 47.5 0.0 ?
11 -0.081 0.826 0.719 47.5 0.0 ?
12 0.302 0.128 -0.070 408.3 14.6 ?
13 0.229 0.105 0.542 7.0 0.7 ?
14 0.229 0.395 0.042 7.0 0.9 ?
15 0.271 0.605 0.542 7.0 0.8 ?
16 0.271 0.895 0.042 7.0 0.6 ?
17 0.419 0.674 0.281 47.5 0.0 ?
18 0.419 0.826 0.781 47.5 0.0 ?
19 0.581 0.174 0.219 47.5 0.0 ?
20 0.581 0.326 0.719 47.5 0.0 ?
21 0.729 0.105 0.958 7.0 0.9 ?
22 0.729 0.395 0.458 7.0 0.6 ?
23 0.771 0.605 0.958 7.0 0.6 ?
24 0.771 0.895 0.458 7.0 0.8 ?


#END of CIF
_database_code_depnum_ccdc_archive 'CCDC 991844'
