#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:33:55 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180015 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/09/7030938.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7030938
loop_
_publ_author_name
'Zamora, Matthew T.'
'Johnson, Kevin R. D.'
'Hänninen, Mikko M'
'Hayes, Paul G.'
_publ_section_title
;
 Differences in the cyclometalation reactivity of
 bisphosphinimine-supported organo-rare earth complexes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10739
_journal_page_last               10750
_journal_paper_doi               10.1039/c4dt00863d
_journal_volume                  43
_journal_year                    2014
_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_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.17 svn.r2891 for OlexSys, GUI svn.r4779)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.2030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.9755(13)
_cell_length_b                   17.8486(15)
_cell_length_c                   17.3855(14)
_cell_measurement_reflns_used    9210
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.40
_cell_volume                     4681.5(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_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_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_standards_number         0
_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_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
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.057
_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_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0199
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8272
_reflns_number_total             9183
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt00863d1.cif
_cod_data_source_block           3_ph13002
_cod_depositor_comments
'Adding full bibliography for 7030936--7030940.cif.'
_cod_database_code               7030938
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
_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.
;
_shelx_estimated_absorpt_t_max   0.864
_shelx_estimated_absorpt_t_min   0.681
_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)
;
#END Tags that were not found in dictionaries
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'
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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) . .
