#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:47:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179864 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/60/7016041.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_7016041
loop_
_publ_author_name
'Du, Zhu'
'Zhang, Yong'
'Yao, Yingming'
'Shen, Qi'
_publ_section_title
;
 Synthesis and molecular structure of piperazidine-bridged
 bis(phenolate) samarium(ii) complex and its reactivity to
 carbodiimides.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7639
_journal_page_last               7644
_journal_paper_doi               10.1039/c1dt10081e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C160 H304 N32 O16 P8 Sm4, 8(C4 H8 O)'
_chemical_formula_sum            'C192 H368 N32 O24 P8 Sm4'
_chemical_formula_weight         4358.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.620(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.120(2)
_cell_length_b                   18.3460(11)
_cell_length_c                   41.000(3)
_cell_measurement_reflns_used    46648
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     23160(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_sigmaI/netI    0.1251
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            58744
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9216
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1132
_refine_ls_number_reflns         21432
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.0982
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+121.5860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.2048
_reflns_number_gt                13964
_reflns_number_total             21432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10081e.txt
_cod_data_source_block           complexl
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7016041
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.887049(16) 0.53515(3) 0.634803(13) 0.04636(15) Uani 1 1 d . . .
Sm2 Sm 1.124068(17) 0.56043(3) 0.683081(14) 0.05020(16) Uani 1 1 d . . .
P1 P 0.78111(10) 0.41077(18) 0.60124(9) 0.0740(9) Uani 1 1 d . . .
P2 P 0.87255(11) 0.63016(18) 0.54353(8) 0.0718(8) Uani 1 1 d . . .
P3 P 1.11752(9) 0.76821(14) 0.69716(7) 0.0535(7) Uani 1 1 d D . .
P4 P 1.11912(9) 0.35088(15) 0.67431(8) 0.0630(8) Uani 1 1 d D . .
O1 O 0.8635(2) 0.6485(3) 0.64988(16) 0.0551(16) Uani 1 1 d . . .
O2 O 1.1229(2) 0.5678(4) 0.62587(18) 0.0587(17) Uani 1 1 d . . .
O3 O 0.9268(2) 0.4244(3) 0.64137(16) 0.0536(16) Uani 1 1 d . . .
O4 O 0.8008(2) 0.5686(4) 0.79206(17) 0.0580(17) Uani 1 1 d . . .
O5 O 0.8189(2) 0.4624(4) 0.61154(19) 0.074(2) Uani 1 1 d . . .
O6 O 0.8755(2) 0.5886(4) 0.57583(17) 0.071(2) Uani 1 1 d . . .
O7 O 1.1105(2) 0.6883(3) 0.69603(17) 0.0614(18) Uani 1 1 d . A .
O8 O 1.1095(2) 0.4266(3) 0.68198(17) 0.0565(17) Uani 1 1 d . B .
N1 N 0.9643(2) 0.6272(4) 0.66153(18) 0.0442(17) Uani 1 1 d . . .
N2 N 1.0293(2) 0.5707(4) 0.63442(18) 0.0433(17) Uani 1 1 d . . .
N3 N 0.9068(2) 0.4697(4) 0.70825(18) 0.0443(17) Uani 1 1 d . . .
N4 N 0.8483(2) 0.5446(4) 0.73653(18) 0.0426(17) Uani 1 1 d . . .
N5 N 0.7768(3) 0.3684(5) 0.5640(2) 0.083(3) Uani 1 1 d . . .
N6 N 0.7376(3) 0.4566(6) 0.5980(3) 0.099(4) Uani 1 1 d . . .
N7 N 0.7831(3) 0.3425(6) 0.6280(3) 0.080(3) Uani 1 1 d . . .
N8 N 0.8230(3) 0.6530(6) 0.5236(3) 0.090(3) Uani 1 1 d . . .
N9 N 0.8923(3) 0.5805(5) 0.5199(2) 0.078(3) Uani 1 1 d . . .
N10 N 0.8986(3) 0.7097(5) 0.5485(3) 0.077(3) Uani 1 1 d . . .
N11 N 1.1108(5) 0.7921(9) 0.6559(3) 0.066(3) Uiso 0.50 1 d PD A 1
N11' N 1.0830(6) 0.8128(9) 0.6639(4) 0.066(3) Uiso 0.50 1 d PD A 2
N12 N 1.1682(6) 0.7874(9) 0.7213(4) 0.054(3) Uiso 0.50 1 d PD A 1
N12' N 1.1653(6) 0.7969(9) 0.7072(4) 0.054(3) Uiso 0.50 1 d PD A 2
N13 N 1.0830(6) 0.8122(9) 0.7095(4) 0.064(4) Uiso 0.50 1 d PD A 1
N13' N 1.1039(5) 0.8080(9) 0.7281(4) 0.064(4) Uiso 0.50 1 d PD A 2
N14 N 1.0741(5) 0.3000(9) 0.6655(5) 0.067(4) Uiso 0.50 1 d PD B 1
N14' N 1.0842(6) 0.2944(10) 0.6787(5) 0.067(4) Uiso 0.50 1 d PD B 2
N15 N 1.1207(8) 0.3455(16) 0.6335(4) 0.085(4) Uiso 0.50 1 d PD B 1
N15' N 1.1255(8) 0.3307(16) 0.6376(5) 0.085(4) Uiso 0.50 1 d PD B 2
N16 N 1.1703(5) 0.3331(10) 0.6966(4) 0.064(3) Uiso 0.50 1 d PD B 1
N16' N 1.1606(5) 0.3201(10) 0.7076(4) 0.064(3) Uiso 0.50 1 d PD B 2
C1 C 0.8760(3) 0.7173(5) 0.6542(2) 0.049(2) Uani 1 1 d . . .
C2 C 0.8462(3) 0.7769(5) 0.6425(3) 0.056(3) Uani 1 1 d . . .
C3 C 0.8630(4) 0.8470(6) 0.6487(3) 0.075(3) Uani 1 1 d . . .
H3 H 0.8435 0.8861 0.6411 0.090 Uiso 1 1 calc R . .
C4 C 0.9067(4) 0.8631(6) 0.6653(3) 0.077(3) Uani 1 1 d . . .
C5 C 0.9348(4) 0.8044(6) 0.6756(3) 0.064(3) Uani 1 1 d . . .
H5 H 0.9648 0.8133 0.6861 0.076 Uiso 1 1 calc R . .
C6 C 0.9204(3) 0.7338(5) 0.6709(2) 0.050(2) Uani 1 1 d . . .
C7 C 1.0964(3) 0.5794(5) 0.5930(3) 0.054(2) Uani 1 1 d . . .
C8 C 1.1111(4) 0.6117(5) 0.5673(3) 0.061(3) Uani 1 1 d . . .
C9 C 1.0804(4) 0.6235(6) 0.5342(3) 0.062(3) Uani 1 1 d . . .
H9 H 1.0896 0.6450 0.5173 0.075 Uiso 1 1 calc R . .
C10 C 1.0370(4) 0.6058(6) 0.5243(3) 0.066(3) Uani 1 1 d . . .
C11 C 1.0236(3) 0.5718(6) 0.5486(3) 0.060(3) Uani 1 1 d . . .
H11 H 0.9945 0.5572 0.5420 0.072 Uiso 1 1 calc R . .
C12 C 1.0519(3) 0.5585(5) 0.5825(2) 0.047(2) Uani 1 1 d . . .
C13 C 0.9531(3) 0.6744(5) 0.6864(2) 0.050(2) Uani 1 1 d . . .
H13A H 0.9799 0.6970 0.7023 0.060 Uiso 1 1 calc R . .
H13B H 0.9421 0.6431 0.7006 0.060 Uiso 1 1 calc R . .
C14 C 0.9818(3) 0.6715(5) 0.6395(2) 0.047(2) Uani 1 1 d . . .
H14A H 1.0070 0.6993 0.6546 0.057 Uiso 1 1 calc R . .
H14B H 0.9597 0.7062 0.6256 0.057 Uiso 1 1 calc R . .
C15 C 0.9952(3) 0.6234(5) 0.6153(2) 0.051(2) Uani 1 1 d . . .
H15A H 0.9697 0.5969 0.5997 0.061 Uiso 1 1 calc R . .
H15B H 1.0058 0.6542 0.6006 0.061 Uiso 1 1 calc R . .
C16 C 0.9995(3) 0.5768(5) 0.6815(2) 0.049(2) Uani 1 1 d . . .
H16A H 0.9899 0.5467 0.6970 0.059 Uiso 1 1 calc R . .
H16B H 1.0249 0.6050 0.6962 0.059 Uiso 1 1 calc R . .
C17 C 1.0124(3) 0.5277(5) 0.6567(2) 0.055(3) Uani 1 1 d . . .
H17A H 1.0346 0.4929 0.6705 0.066 Uiso 1 1 calc R . .
H17B H 0.9870 0.4998 0.6419 0.066 Uiso 1 1 calc R . .
C18 C 1.0365(3) 0.5213(5) 0.6086(2) 0.051(2) Uani 1 1 d . . .
H18A H 1.0093 0.4957 0.5958 0.062 Uiso 1 1 calc R . .
H18B H 1.0580 0.4845 0.6213 0.062 Uiso 1 1 calc R . .
C19 C 0.7968(3) 0.7626(6) 0.6239(3) 0.063(3) Uani 1 1 d . . .
C20 C 0.7702(4) 0.8341(6) 0.6139(4) 0.092(4) Uani 1 1 d . . .
H20A H 0.7801 0.8626 0.5983 0.138 Uiso 1 1 calc R . .
H20B H 0.7742 0.8619 0.6350 0.138 Uiso 1 1 calc R . .
H20C H 0.7397 0.8225 0.6021 0.138 Uiso 1 1 calc R . .
C21 C 0.7801(3) 0.7195(6) 0.6479(3) 0.074(3) Uani 1 1 d . . .
H21A H 0.7496 0.7083 0.6357 0.111 Uiso 1 1 calc R . .
H21B H 0.7837 0.7481 0.6687 0.111 Uiso 1 1 calc R . .
H21C H 0.7965 0.6745 0.6548 0.111 Uiso 1 1 calc R . .
C22 C 0.7882(4) 0.7195(7) 0.5901(3) 0.079(3) Uani 1 1 d . . .
H22A H 0.8056 0.6754 0.5953 0.118 Uiso 1 1 calc R . .
H22B H 0.7959 0.7490 0.5736 0.118 Uiso 1 1 calc R . .
H22C H 0.7577 0.7066 0.5798 0.118 Uiso 1 1 calc R . .
C23 C 0.9223(4) 0.9430(6) 0.6741(4) 0.107(5) Uani 1 1 d . . .
H23A H 0.9176 0.9585 0.6950 0.160 Uiso 1 1 calc R . .
H23B H 0.9062 0.9744 0.6546 0.160 Uiso 1 1 calc R . .
H23C H 0.9530 0.9461 0.6782 0.160 Uiso 1 1 calc R . .
C24 C 1.1589(4) 0.6294(6) 0.5765(3) 0.065(3) Uani 1 1 d . . .
C25 C 1.1680(4) 0.6591(8) 0.5449(3) 0.105(5) Uani 1 1 d . . .
H25A H 1.1573 0.6249 0.5256 0.157 Uiso 1 1 calc R . .
H25B H 1.1990 0.6656 0.5513 0.157 Uiso 1 1 calc R . .
H25C H 1.1534 0.7055 0.5379 0.157 Uiso 1 1 calc R . .
C26 C 1.1735(4) 0.6887(7) 0.6050(3) 0.086(4) Uani 1 1 d . . .
H26A H 1.1598 0.7346 0.5952 0.129 Uiso 1 1 calc R . .
H26B H 1.2048 0.6941 0.6132 0.129 Uiso 1 1 calc R . .
H26C H 1.1651 0.6748 0.6244 0.129 Uiso 1 1 calc R . .
C27 C 1.1868(4) 0.5605(6) 0.5900(3) 0.077(3) Uani 1 1 d . . .
H27A H 1.1809 0.5405 0.6097 0.115 Uiso 1 1 calc R . .
H27B H 1.2173 0.5732 0.5976 0.115 Uiso 1 1 calc R . .
H27C H 1.1797 0.5246 0.5714 0.115 Uiso 1 1 calc R . .
C28 C 1.0038(4) 0.6216(7) 0.4866(3) 0.091(4) Uani 1 1 d . . .
H28A H 1.0005 0.6738 0.4830 0.136 Uiso 1 1 calc R . .
H28B H 0.9759 0.6003 0.4839 0.136 Uiso 1 1 calc R . .
H28C H 1.0142 0.6004 0.4695 0.136 Uiso 1 1 calc R . .
C29 C 0.9288(3) 0.3579(5) 0.6546(3) 0.050(2) Uani 1 1 d . . .
C30 C 0.9284(3) 0.2941(5) 0.6352(3) 0.056(3) Uani 1 1 d . . .
C31 C 0.9295(4) 0.2277(6) 0.6510(3) 0.080(4) Uani 1 1 d . . .
H31 H 0.9291 0.1858 0.6376 0.096 Uiso 1 1 calc R . .
C32 C 0.9311(5) 0.2172(6) 0.6849(4) 0.088(4) Uani 1 1 d . . .
C33 C 0.9340(4) 0.2811(6) 0.7050(3) 0.072(3) Uani 1 1 d . . .
H33 H 0.9369 0.2773 0.7286 0.086 Uiso 1 1 calc R . .
C34 C 0.9327(3) 0.3512(5) 0.6896(3) 0.054(2) Uani 1 1 d . . .
C35 C 0.7670(3) 0.5650(5) 0.7629(3) 0.053(2) Uani 1 1 d . . .
C36 C 0.7714(3) 0.5781(5) 0.7298(2) 0.047(2) Uani 1 1 d . . .
C37 C 0.7367(3) 0.5755(5) 0.6982(3) 0.058(3) Uani 1 1 d . . .
H37 H 0.7413 0.5835 0.6772 0.069 Uiso 1 1 calc R . .
C38 C 0.6939(3) 0.5606(5) 0.6972(3) 0.058(3) Uani 1 1 d . . .
C39 C 0.6895(3) 0.5492(5) 0.7286(3) 0.064(3) Uani 1 1 d . . .
H39 H 0.6616 0.5379 0.7282 0.077 Uiso 1 1 calc R . .
C40 C 0.7233(3) 0.5529(5) 0.7615(3) 0.057(3) Uani 1 1 d . . .
C41 C 0.9423(3) 0.4152(5) 0.7146(3) 0.055(2) Uani 1 1 d . . .
H41A H 0.9501 0.3961 0.7384 0.066 Uiso 1 1 calc R . .
H41B H 0.9679 0.4406 0.7136 0.066 Uiso 1 1 calc R . .
C42 C 0.8683(3) 0.4347(5) 0.7103(3) 0.054(2) Uani 1 1 d . . .
H42A H 0.8762 0.4085 0.7326 0.065 Uiso 1 1 calc R . .
H42B H 0.8569 0.3992 0.6913 0.065 Uiso 1 1 calc R . .
C43 C 0.8330(3) 0.4912(5) 0.7077(3) 0.053(2) Uani 1 1 d . . .
H43A H 0.8247 0.5167 0.6851 0.064 Uiso 1 1 calc R . .
H43B H 0.8072 0.4662 0.7084 0.064 Uiso 1 1 calc R . .
C44 C 0.9222(3) 0.5228(5) 0.7378(2) 0.050(2) Uani 1 1 d . . .
H44A H 0.9485 0.5472 0.7377 0.060 Uiso 1 1 calc R . .
H44B H 0.9296 0.4968 0.7602 0.060 Uiso 1 1 calc R . .
C45 C 0.8877(3) 0.5790(5) 0.7346(2) 0.047(2) Uani 1 1 d . . .
H45A H 0.8990 0.6149 0.7534 0.057 Uiso 1 1 calc R . .
H45B H 0.8802 0.6046 0.7121 0.057 Uiso 1 1 calc R . .
C46 C 0.8144(3) 0.6016(5) 0.7299(2) 0.051(2) Uani 1 1 d . . .
H46A H 0.8099 0.6239 0.7071 0.061 Uiso 1 1 calc R . .
H46B H 0.8257 0.6396 0.7477 0.061 Uiso 1 1 calc R . .
C47 C 0.9274(4) 0.2988(6) 0.5973(3) 0.068(3) Uani 1 1 d . . .
C48 C 0.9313(5) 0.2239(7) 0.5825(4) 0.120(6) Uani 1 1 d . . .
H48A H 0.9089 0.1920 0.5844 0.180 Uiso 1 1 calc R . .
H48B H 0.9597 0.2034 0.5957 0.180 Uiso 1 1 calc R . .
H48C H 0.9278 0.2287 0.5581 0.180 Uiso 1 1 calc R . .
C49 C 0.9659(4) 0.3449(7) 0.5973(3) 0.091(4) Uani 1 1 d . . .
H49A H 0.9663 0.3465 0.5738 0.136 Uiso 1 1 calc R . .
H49B H 0.9927 0.3236 0.6132 0.136 Uiso 1 1 calc R . .
H49C H 0.9630 0.3940 0.6050 0.136 Uiso 1 1 calc R . .
C50 C 0.8855(4) 0.3317(7) 0.5735(3) 0.089(4) Uani 1 1 d . . .
H50A H 0.8798 0.3760 0.5840 0.134 Uiso 1 1 calc R . .
H50B H 0.8620 0.2973 0.5701 0.134 Uiso 1 1 calc R . .
H50C H 0.8874 0.3430 0.5510 0.134 Uiso 1 1 calc R . .
C51 C 0.9343(6) 0.1427(6) 0.7014(4) 0.138(7) Uani 1 1 d . . .
H51A H 0.9055 0.1264 0.6992 0.207 Uiso 1 1 calc R . .
H51B H 0.9528 0.1453 0.7260 0.207 Uiso 1 1 calc R . .
H51C H 0.9465 0.1086 0.6895 0.207 Uiso 1 1 calc R . .
C52 C 0.7150(4) 0.5458(6) 0.7958(3) 0.067(3) Uani 1 1 d . . .
C53 C 0.6665(4) 0.5306(7) 0.7888(4) 0.096(4) Uani 1 1 d . . .
H53A H 0.6629 0.5211 0.8109 0.145 Uiso 1 1 calc R . .
H53B H 0.6569 0.4885 0.7736 0.145 Uiso 1 1 calc R . .
H53C H 0.6492 0.5727 0.7776 0.145 Uiso 1 1 calc R . .
C54 C 0.7276(4) 0.6170(6) 0.8166(3) 0.081(3) Uani 1 1 d . . .
H54A H 0.7585 0.6253 0.8233 0.121 Uiso 1 1 calc R . .
H54B H 0.7205 0.6136 0.8375 0.121 Uiso 1 1 calc R . .
H54C H 0.7116 0.6572 0.8022 0.121 Uiso 1 1 calc R . .
C55 C 0.7421(4) 0.4823(6) 0.8179(3) 0.091(4) Uani 1 1 d . . .
H55A H 0.7727 0.4933 0.8248 0.136 Uiso 1 1 calc R . .
H55B H 0.7354 0.4379 0.8042 0.136 Uiso 1 1 calc R . .
H55C H 0.7351 0.4759 0.8388 0.136 Uiso 1 1 calc R . .
C56 C 0.6555(3) 0.5572(6) 0.6623(3) 0.082(4) Uani 1 1 d . . .
H56A H 0.6287 0.5528 0.6667 0.123 Uiso 1 1 calc R . .
H56B H 0.6587 0.5153 0.6490 0.123 Uiso 1 1 calc R . .
H56C H 0.6546 0.6014 0.6490 0.123 Uiso 1 1 calc R . .
C57 C 0.7863(4) 0.4101(7) 0.5374(3) 0.100(4) Uani 1 1 d . . .
H57A H 0.7953 0.3772 0.5229 0.149 Uiso 1 1 calc R . .
H57B H 0.8094 0.4447 0.5488 0.149 Uiso 1 1 calc R . .
H57C H 0.7604 0.4362 0.5229 0.149 Uiso 1 1 calc R . .
C58 C 0.7493(5) 0.3056(8) 0.5510(4) 0.135(6) Uani 1 1 d . . .
H58A H 0.7220 0.3208 0.5332 0.203 Uiso 1 1 calc R . .
H58B H 0.7437 0.2825 0.5702 0.203 Uiso 1 1 calc R . .
H58C H 0.7637 0.2713 0.5409 0.203 Uiso 1 1 calc R . .
C59 C 0.7376(4) 0.5352(8) 0.6000(4) 0.115(5) Uani 1 1 d . . .
H59A H 0.7231 0.5552 0.5767 0.172 Uiso 1 1 calc R . .
H59B H 0.7673 0.5527 0.6096 0.172 Uiso 1 1 calc R . .
H59C H 0.7224 0.5503 0.6151 0.172 Uiso 1 1 calc R . .
C60 C 0.6945(4) 0.4229(9) 0.5822(5) 0.149(7) Uani 1 1 d . . .
H60A H 0.6763 0.4384 0.5948 0.224 Uiso 1 1 calc R . .
H60B H 0.6974 0.3703 0.5834 0.224 Uiso 1 1 calc R . .
H60C H 0.6813 0.4378 0.5578 0.224 Uiso 1 1 calc R . .
C61 C 0.7627(5) 0.3442(8) 0.6537(3) 0.110(5) Uani 1 1 d . . .
H61A H 0.7450 0.3009 0.6513 0.165 Uiso 1 1 calc R . .
H61B H 0.7445 0.3872 0.6500 0.165 Uiso 1 1 calc R . .
H61C H 0.7849 0.3456 0.6771 0.165 Uiso 1 1 calc R . .
C62 C 0.8142(4) 0.2826(7) 0.6327(4) 0.099(4) Uani 1 1 d . . .
H62A H 0.8364 0.2851 0.6561 0.148 Uiso 1 1 calc R . .
H62B H 0.8277 0.2869 0.6155 0.148 Uiso 1 1 calc R . .
H62C H 0.7991 0.2363 0.6297 0.148 Uiso 1 1 calc R . .
C63 C 0.8094(5) 0.7107(10) 0.4960(4) 0.150(7) Uani 1 1 d . . .
H63A H 0.8094 0.6908 0.4741 0.225 Uiso 1 1 calc R . .
H63B H 0.8296 0.7513 0.5031 0.225 Uiso 1 1 calc R . .
H63C H 0.7805 0.7275 0.4928 0.225 Uiso 1 1 calc R . .
C64 C 0.7872(4) 0.6030(7) 0.5217(4) 0.111(5) Uani 1 1 d . . .
H64A H 0.7611 0.6310 0.5182 0.167 Uiso 1 1 calc R . .
H64B H 0.7951 0.5756 0.5434 0.167 Uiso 1 1 calc R . .
H64C H 0.7819 0.5696 0.5022 0.167 Uiso 1 1 calc R . .
C65 C 0.8827(5) 0.5980(9) 0.4839(3) 0.116(5) Uani 1 1 d . . .
H65A H 0.9009 0.5689 0.4750 0.174 Uiso 1 1 calc R . .
H65B H 0.8884 0.6493 0.4818 0.174 Uiso 1 1 calc R . .
H65C H 0.8524 0.5877 0.4705 0.174 Uiso 1 1 calc R . .
C66 C 0.9006(4) 0.5028(6) 0.5280(3) 0.089(4) Uani 1 1 d . . .
H66A H 0.8734 0.4764 0.5197 0.133 Uiso 1 1 calc R . .
H66B H 0.9147 0.4966 0.5532 0.133 Uiso 1 1 calc R . .
H66C H 0.9194 0.4842 0.5166 0.133 Uiso 1 1 calc R . .
C67 C 0.8856(5) 0.7680(7) 0.5653(3) 0.104(5) Uani 1 1 d . . .
H67A H 0.9096 0.7816 0.5865 0.156 Uiso 1 1 calc R . .
H67B H 0.8612 0.7526 0.5713 0.156 Uiso 1 1 calc R . .
H67C H 0.8771 0.8096 0.5496 0.156 Uiso 1 1 calc R . .
C68 C 0.9380(4) 0.7241(7) 0.5406(3) 0.097(4) Uani 1 1 d . . .
H68A H 0.9315 0.7605 0.5222 0.145 Uiso 1 1 calc R . .
H68B H 0.9473 0.6794 0.5329 0.145 Uiso 1 1 calc R . .
H68C H 0.9609 0.7418 0.5616 0.145 Uiso 1 1 calc R . .
C69 C 1.1287(7) 0.8588(11) 0.6470(6) 0.080(5) Uiso 0.50 1 d PD A 1
H69A H 1.1363 0.8499 0.6266 0.120 Uiso 0.50 1 calc PR A 1
H69B H 1.1544 0.8732 0.6667 0.120 Uiso 0.50 1 calc PR A 1
H69C H 1.1072 0.8973 0.6417 0.120 Uiso 0.50 1 calc PR A 1
C69' C 1.0647(8) 0.8846(11) 0.6699(6) 0.080(5) Uiso 0.50 1 d PD A 2
H69D H 1.0343 0.8878 0.6549 0.120 Uiso 0.50 1 calc PR A 2
H69E H 1.0806 0.9243 0.6645 0.120 Uiso 0.50 1 calc PR A 2
H69F H 1.0675 0.8879 0.6943 0.120 Uiso 0.50 1 calc PR A 2
C70 C 1.0787(7) 0.7508(13) 0.6264(6) 0.069(5) Uiso 0.50 1 d PD A 1
H70A H 1.0502 0.7731 0.6202 0.103 Uiso 0.50 1 calc PR A 1
H70B H 1.0774 0.7008 0.6336 0.103 Uiso 0.50 1 calc PR A 1
H70C H 1.0874 0.7517 0.6063 0.103 Uiso 0.50 1 calc PR A 1
C70' C 1.0732(8) 0.7761(13) 0.6299(6) 0.069(5) Uiso 0.50 1 d PD A 2
H70D H 1.0462 0.7949 0.6131 0.103 Uiso 0.50 1 calc PR A 2
H70E H 1.0705 0.7240 0.6328 0.103 Uiso 0.50 1 calc PR A 2
H70F H 1.0965 0.7850 0.6214 0.103 Uiso 0.50 1 calc PR A 2
C71 C 1.1821(9) 0.8370(14) 0.7504(6) 0.111(7) Uiso 0.50 1 d PD A 1
H71A H 1.1914 0.8096 0.7722 0.167 Uiso 0.50 1 calc PR A 1
H71B H 1.1582 0.8687 0.7493 0.167 Uiso 0.50 1 calc PR A 1
H71C H 1.2061 0.8662 0.7495 0.167 Uiso 0.50 1 calc PR A 1
C71' C 1.1777(9) 0.8741(12) 0.7057(8) 0.111(7) Uiso 0.50 1 d PD A 2
H71D H 1.1814 0.8979 0.7278 0.167 Uiso 0.50 1 calc PR A 2
H71E H 1.1552 0.8987 0.6867 0.167 Uiso 0.50 1 calc PR A 2
H71F H 1.2048 0.8762 0.7017 0.167 Uiso 0.50 1 calc PR A 2
C72 C 1.2000(10) 0.759(2) 0.7064(9) 0.078(5) Uiso 0.50 1 d PD A 1
H72A H 1.2076 0.7976 0.6935 0.118 Uiso 0.50 1 calc PR A 1
H72B H 1.1871 0.7188 0.6907 0.118 Uiso 0.50 1 calc PR A 1
H72C H 1.2259 0.7425 0.7253 0.118 Uiso 0.50 1 calc PR A 1
C72' C 1.2039(10) 0.750(2) 0.7140(9) 0.078(5) Uiso 0.50 1 d PD A 2
H72D H 1.2263 0.7772 0.7094 0.118 Uiso 0.50 1 calc PR A 2
H72E H 1.1959 0.7076 0.6988 0.118 Uiso 0.50 1 calc PR A 2
H72F H 1.2147 0.7343 0.7384 0.118 Uiso 0.50 1 calc PR A 2
C73 C 1.0744(10) 0.8900(11) 0.7060(8) 0.106(6) Uiso 0.50 1 d PD A 1
H73A H 1.0443 0.8981 0.6910 0.159 Uiso 0.50 1 calc PR A 1
H73B H 1.0932 0.9129 0.6956 0.159 Uiso 0.50 1 calc PR A 1
H73C H 1.0798 0.9109 0.7289 0.159 Uiso 0.50 1 calc PR A 1
C73' C 1.1403(8) 0.8056(15) 0.7642(6) 0.106(6) Uiso 0.50 1 d PD A 2
H73D H 1.1374 0.8466 0.7781 0.159 Uiso 0.50 1 calc PR A 2
H73E H 1.1682 0.8082 0.7615 0.159 Uiso 0.50 1 calc PR A 2
H73F H 1.1385 0.7605 0.7759 0.159 Uiso 0.50 1 calc PR A 2
C74 C 1.0814(8) 0.7839(14) 0.7438(6) 0.075(5) Uiso 0.50 1 d PD A 1
H74A H 1.1107 0.7748 0.7602 0.112 Uiso 0.50 1 calc PR A 1
H74B H 1.0648 0.7389 0.7395 0.112 Uiso 0.50 1 calc PR A 1
H74C H 1.0676 0.8198 0.7536 0.112 Uiso 0.50 1 calc PR A 1
C74' C 1.0646(7) 0.7912(14) 0.7350(7) 0.075(5) Uiso 0.50 1 d PD A 2
H74D H 1.0610 0.7387 0.7353 0.112 Uiso 0.50 1 calc PR A 2
H74E H 1.0396 0.8123 0.7167 0.112 Uiso 0.50 1 calc PR A 2
H74F H 1.0670 0.8113 0.7575 0.112 Uiso 0.50 1 calc PR A 2
C75 C 1.0582(9) 0.3060(16) 0.6954(7) 0.068(4) Uiso 0.50 1 d PD B 1
H75A H 1.0373 0.2677 0.6934 0.102 Uiso 0.50 1 calc PR B 1
H75B H 1.0445 0.3531 0.6945 0.102 Uiso 0.50 1 calc PR B 1
H75C H 1.0826 0.3011 0.7175 0.102 Uiso 0.50 1 calc PR B 1
C75' C 1.0466(8) 0.3148(16) 0.6881(7) 0.068(4) Uiso 0.50 1 d PD B 2
H75D H 1.0198 0.3016 0.6691 0.102 Uiso 0.50 1 calc PR B 2
H75E H 1.0469 0.3670 0.6921 0.102 Uiso 0.50 1 calc PR B 2
H75F H 1.0483 0.2893 0.7093 0.102 Uiso 0.50 1 calc PR B 2
C76 C 1.0728(9) 0.2232(11) 0.6547(7) 0.106(6) Uiso 0.50 1 d PD B 1
H76A H 1.0905 0.1941 0.6746 0.159 Uiso 0.50 1 calc PR B 1
H76B H 1.0839 0.2192 0.6360 0.159 Uiso 0.50 1 calc PR B 1
H76C H 1.0430 0.2059 0.6465 0.159 Uiso 0.50 1 calc PR B 1
C76' C 1.1064(9) 0.2379(14) 0.7060(7) 0.106(6) Uiso 0.50 1 d PD B 2
H76D H 1.0914 0.2338 0.7223 0.159 Uiso 0.50 1 calc PR B 2
H76E H 1.1363 0.2522 0.7187 0.159 Uiso 0.50 1 calc PR B 2
H76F H 1.1057 0.1912 0.6947 0.159 Uiso 0.50 1 calc PR B 2
C77 C 1.0819(9) 0.3376(16) 0.6017(7) 0.102(7) Uiso 0.50 1 d PD B 1
H77A H 1.0728 0.3851 0.5912 0.153 Uiso 0.50 1 calc PR B 1
H77B H 1.0588 0.3160 0.6077 0.153 Uiso 0.50 1 calc PR B 1
H77C H 1.0884 0.3063 0.5852 0.153 Uiso 0.50 1 calc PR B 1
C77' C 1.0982(9) 0.3659(16) 0.6052(7) 0.102(7) Uiso 0.50 1 d PD B 2
H77D H 1.1074 0.4160 0.6051 0.153 Uiso 0.50 1 calc PR B 2
H77E H 1.0682 0.3650 0.6036 0.153 Uiso 0.50 1 calc PR B 2
H77F H 1.1005 0.3402 0.5854 0.153 Uiso 0.50 1 calc PR B 2
C78 C 1.1514(11) 0.3815(18) 0.6207(9) 0.126(8) Uiso 0.50 1 d PD B 1
H78A H 1.1560 0.3513 0.6030 0.189 Uiso 0.50 1 calc PR B 1
H78B H 1.1788 0.3889 0.6401 0.189 Uiso 0.50 1 calc PR B 1
H78C H 1.1396 0.4283 0.6106 0.189 Uiso 0.50 1 calc PR B 1
C78' C 1.1689(9) 0.3449(18) 0.6355(9) 0.126(8) Uiso 0.50 1 d PD B 2
H78D H 1.1678 0.3333 0.6121 0.189 Uiso 0.50 1 calc PR B 2
H78E H 1.1906 0.3148 0.6525 0.189 Uiso 0.50 1 calc PR B 2
H78F H 1.1764 0.3959 0.6405 0.189 Uiso 0.50 1 calc PR B 2
C79 C 1.1914(12) 0.360(2) 0.7329(10) 0.078(5) Uiso 0.50 1 d P B 1
H79A H 1.1868 0.3258 0.7491 0.117 Uiso 0.50 1 calc PR B 1
H79B H 1.1789 0.4071 0.7351 0.117 Uiso 0.50 1 calc PR B 1
H79C H 1.2223 0.3661 0.7383 0.117 Uiso 0.50 1 calc PR B 1
C79' C 1.1959(12) 0.372(2) 0.7290(10) 0.078(5) Uiso 0.50 1 d P B 2
H79D H 1.2082 0.3544 0.7530 0.117 Uiso 0.50 1 calc PR B 2
H79E H 1.1837 0.4199 0.7284 0.117 Uiso 0.50 1 calc PR B 2
H79F H 1.2184 0.3735 0.7192 0.117 Uiso 0.50 1 calc PR B 2
C80 C 1.1926(11) 0.2711(15) 0.6870(9) 0.129(9) Uiso 0.50 1 d PD B 1
H80A H 1.2233 0.2724 0.7014 0.193 Uiso 0.50 1 calc PR B 1
H80B H 1.1889 0.2749 0.6625 0.193 Uiso 0.50 1 calc PR B 1
H80C H 1.1802 0.2256 0.6909 0.193 Uiso 0.50 1 calc PR B 1
C80' C 1.1794(10) 0.2459(13) 0.7081(9) 0.129(9) Uiso 0.50 1 d PD B 2
H80D H 1.2083 0.2503 0.7076 0.193 Uiso 0.50 1 calc PR B 2
H80E H 1.1611 0.2186 0.6878 0.193 Uiso 0.50 1 calc PR B 2
H80F H 1.1809 0.2206 0.7294 0.193 Uiso 0.50 1 calc PR B 2
O9 O 0.3237(12) 0.571(2) 0.5320(9) 0.214(8) Uiso 0.50 1 d PD C 1
O9' O 0.3248(12) 0.602(2) 0.5848(10) 0.214(8) Uiso 0.50 1 d PD D 2
O10 O 0.5370(19) 0.308(3) 0.5299(14) 0.277(10) Uiso 0.50 1 d PD E 1
O10' O 0.5772(19) 0.381(3) 0.5440(13) 0.277(10) Uiso 0.50 1 d PD F 2
O11 O 0.8461(12) 0.855(2) 0.4619(12) 0.229(8) Uiso 0.50 1 d PD G 1
O11' O 0.8727(14) 0.855(2) 0.4728(12) 0.229(8) Uiso 0.50 1 d PD H 2
O12 O 0.986(2) 1.023(3) 0.6250(13) 0.295(11) Uiso 0.50 1 d PD I 1
O12' O 1.012(2) 1.042(3) 0.5999(17) 0.295(11) Uiso 0.50 1 d PD J 2
C81 C 0.3304(18) 0.495(2) 0.5301(14) 0.214(8) Uiso 0.50 1 d PD C 1
C81' C 0.3230(18) 0.609(3) 0.5490(12) 0.214(8) Uiso 0.50 1 d PD D 2
C82 C 0.3056(17) 0.490(3) 0.5534(14) 0.214(8) Uiso 0.50 1 d PD C 1
C82' C 0.3519(17) 0.544(3) 0.5517(15) 0.214(8) Uiso 0.50 1 d PD D 2
C83 C 0.3014(19) 0.533(3) 0.5828(13) 0.214(8) Uiso 0.50 1 d PD C 1
C83' C 0.3360(18) 0.477(3) 0.5635(14) 0.214(8) Uiso 0.50 1 d PD D 2
C84 C 0.3002(17) 0.587(3) 0.5550(13) 0.214(8) Uiso 0.50 1 d PD C 1
C84' C 0.3382(18) 0.527(2) 0.5932(13) 0.214(8) Uiso 0.50 1 d PD D 2
C85 C 0.5828(19) 0.320(4) 0.536(2) 0.277(10) Uiso 0.50 1 d PD E 1
C85' C 0.532(2) 0.357(5) 0.5313(19) 0.277(10) Uiso 0.50 1 d PD F 2
C86 C 0.585(2) 0.359(4) 0.5045(19) 0.277(10) Uiso 0.50 1 d PD E 1
C86' C 0.528(3) 0.322(4) 0.4963(19) 0.277(10) Uiso 0.50 1 d PD F 2
C87 C 0.547(2) 0.410(4) 0.501(2) 0.277(10) Uiso 0.50 1 d PD E 1
C87' C 0.550(2) 0.387(5) 0.4871(19) 0.277(10) Uiso 0.50 1 d PD F 2
C88 C 0.511(2) 0.361(4) 0.503(2) 0.277(10) Uiso 0.50 1 d PD E 1
C88' C 0.594(2) 0.394(4) 0.5163(18) 0.277(10) Uiso 0.50 1 d PD F 2
C89 C 0.853(2) 0.816(4) 0.4333(16) 0.229(8) Uiso 0.50 1 d PD G 1
C89' C 0.9091(17) 0.906(3) 0.4812(15) 0.229(8) Uiso 0.50 1 d PD H 2
C90 C 0.888(2) 0.852(3) 0.4241(14) 0.229(8) Uiso 0.50 1 d PD G 1
C90' C 0.9132(19) 0.899(3) 0.4460(16) 0.229(8) Uiso 0.50 1 d PD H 2
C91 C 0.895(2) 0.917(3) 0.4478(16) 0.229(8) Uiso 0.50 1 d PD G 1
C91' C 0.9127(19) 0.818(3) 0.4486(15) 0.229(8) Uiso 0.50 1 d PD H 2
C92 C 0.8777(19) 0.914(3) 0.4770(16) 0.229(8) Uiso 0.50 1 d PD G 1
C92' C 0.8647(19) 0.813(4) 0.4404(15) 0.229(8) Uiso 0.50 1 d PD H 2
C93 C 0.962(3) 0.962(4) 0.602(2) 0.295(11) Uiso 0.50 1 d PD I 1
C93' C 0.965(2) 1.031(4) 0.593(2) 0.295(11) Uiso 0.50 1 d PD J 2
C94 C 0.981(3) 0.933(4) 0.576(2) 0.295(11) Uiso 0.50 1 d PD I 1
C94' C 0.956(3) 0.954(5) 0.580(2) 0.295(11) Uiso 0.50 1 d PD J 2
C95 C 1.015(3) 0.992(5) 0.584(2) 0.295(11) Uiso 0.50 1 d PD I 1
C95' C 0.989(3) 0.916(4) 0.611(2) 0.295(11) Uiso 0.50 1 d PD J 2
C96 C 1.027(2) 1.031(5) 0.620(2) 0.295(11) Uiso 0.50 1 d PD I 1
C96' C 1.023(2) 0.963(3) 0.606(2) 0.295(11) Uiso 0.50 1 d PD J 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'
Sm Sm -0.1638 3.4418 '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'
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 O3 159.4(2) . . ?
O1 Sm1 O5 103.3(2) . . ?
O3 Sm1 O5 88.3(2) . . ?
O1 Sm1 O6 87.7(2) . . ?
O3 Sm1 O6 109.0(2) . . ?
O5 Sm1 O6 92.6(2) . . ?
O1 Sm1 N1 73.9(2) . . ?
O3 Sm1 N1 94.6(2) . . ?
O5 Sm1 N1 177.1(2) . . ?
O6 Sm1 N1 86.4(2) . . ?
O4 Sm2 O2 93.2(2) 2_756 . ?
O4 Sm2 O7 95.4(2) 2_756 . ?
O2 Sm2 O7 102.9(2) . . ?
O4 Sm2 O8 103.9(2) 2_756 . ?
O2 Sm2 O8 96.1(2) . . ?
O7 Sm2 O8 152.0(2) . . ?
O5 P1 N6 108.5(5) . . ?
O5 P1 N7 117.8(5) . . ?
N6 P1 N7 105.2(6) . . ?
O5 P1 N5 109.4(5) . . ?
N6 P1 N5 113.0(6) . . ?
N7 P1 N5 102.9(5) . . ?
O6 P2 N8 107.8(5) . . ?
O6 P2 N9 109.4(5) . . ?
N8 P2 N9 113.8(5) . . ?
O6 P2 N10 118.4(5) . . ?
N8 P2 N10 102.7(6) . . ?
N9 P2 N10 104.9(5) . . ?
O7 P3 N12' 118.1(7) . . ?
O7 P3 N13 112.3(7) . . ?
N12' P3 N13 120.5(9) . . ?
O7 P3 N11' 114.5(6) . . ?
N12' P3 N11' 112.1(9) . . ?
N13 P3 N11' 70.0(8) . . ?
O7 P3 N12 110.2(6) . . ?
N12' P3 N12 20.5(8) . . ?
N13 P3 N12 112.7(9) . . ?
N11' P3 N12 129.6(9) . . ?
O7 P3 N13' 112.0(7) . . ?
N12' P3 N13' 100.6(8) . . ?
N13 P3 N13' 28.9(7) . . ?
N11' P3 N13' 96.6(8) . . ?
N12 P3 N13' 87.2(8) . . ?
O7 P3 N11 105.4(6) . . ?
N12' P3 N11 85.6(8) . . ?
N13 P3 N11 109.7(9) . . ?
N11' P3 N11 40.4(7) . . ?
N12 P3 N11 106.0(8) . . ?
N13' P3 N11 132.9(9) . . ?
O8 P4 N14' 111.1(7) . . ?
O8 P4 N16 109.1(7) . . ?
N14' P4 N16 116.7(9) . . ?
O8 P4 N16' 109.0(7) . . ?
N14' P4 N16' 95.8(9) . . ?
N16 P4 N16' 24.2(8) . . ?
O8 P4 N15' 121.1(10) . . ?
N14' P4 N15' 107.3(12) . . ?
N16 P4 N15' 90.5(11) . . ?
N16' P4 N15' 109.6(11) . . ?
O8 P4 N14 108.8(7) . . ?
N14' P4 N14 18.3(10) . . ?
N16 P4 N14 131.6(9) . . ?
N16' P4 N14 113.1(9) . . ?
N15' P4 N14 94.7(12) . . ?
O8 P4 N15 110.5(10) . . ?
N14' P4 N15 110.9(12) . . ?
N16 P4 N15 97.8(11) . . ?
N16' P4 N15 118.7(11) . . ?
N15' P4 N15 11.1(16) . . ?
N14 P4 N15 96.0(11) . . ?
C1 O1 Sm1 138.9(6) . . ?
C7 O2 Sm2 142.0(6) . . ?
C29 O3 Sm1 140.5(5) . . ?
C35 O4 Sm2 145.0(6) . 2_756 ?
P1 O5 Sm1 172.1(5) . . ?
P2 O6 Sm1 171.3(5) . . ?
P3 O7 Sm2 154.4(4) . . ?
P4 O8 Sm2 150.2(4) . . ?
C16 N1 C13 109.3(7) . . ?
C16 N1 C14 105.8(7) . . ?
C13 N1 C14 110.6(7) . . ?
C16 N1 Sm1 104.5(5) . . ?
C13 N1 Sm1 100.9(5) . . ?
C14 N1 Sm1 125.0(5) . . ?
C17 N2 C15 107.0(7) . . ?
C17 N2 C18 108.4(7) . . ?
C15 N2 C18 108.4(7) . . ?
C42 N3 C44 106.6(7) . . ?
C42 N3 C41 110.2(7) . . ?
C44 N3 C41 106.5(7) . . ?
C43 N4 C45 106.8(6) . . ?
C43 N4 C46 107.9(7) . . ?
C45 N4 C46 108.2(7) . . ?
C58 N5 C57 115.0(10) . . ?
C58 N5 P1 122.6(9) . . ?
C57 N5 P1 118.0(8) . . ?
C59 N6 C60 115.1(11) . . ?
C59 N6 P1 121.9(9) . . ?
C60 N6 P1 120.3(10) . . ?
C61 N7 C62 114.5(11) . . ?
C61 N7 P1 123.6(10) . . ?
C62 N7 P1 120.5(8) . . ?
C64 N8 C63 112.8(11) . . ?
C64 N8 P2 121.2(9) . . ?
C63 N8 P2 122.7(9) . . ?
C65 N9 C66 114.0(10) . . ?
C65 N9 P2 120.3(9) . . ?
C66 N9 P2 119.3(8) . . ?
C67 N10 C68 114.8(10) . . ?
C67 N10 P2 118.7(9) . . ?
C68 N10 P2 126.0(9) . . ?
C69 N11 C70 117.2(17) . . ?
C69 N11 P3 123.7(13) . . ?
C70 N11 P3 118.2(14) . . ?
C70' N11' C69' 126.4(18) . . ?
C70' N11' P3 113.7(14) . . ?
C69' N11' P3 119.8(14) . . ?
C71 N12 C72 120(2) . . ?
C71 N12 P3 125.5(17) . . ?
C72 N12 P3 113.5(18) . . ?
C72' N12' C71' 109(2) . . ?
C72' N12' P3 125(2) . . ?
C71' N12' P3 125.3(16) . . ?
C73 N13 C74 110.8(19) . . ?
C73 N13 P3 126.4(16) . . ?
C74 N13 P3 112.9(14) . . ?
C74' N13' C73' 104.4(18) . . ?
C74' N13' P3 124.4(15) . . ?
C73' N13' P3 112.8(15) . . ?
C76 N14 C75 109.5(19) . . ?
C76 N14 P4 121.4(16) . . ?
C75 N14 P4 109.5(15) . . ?
C75' N14' C76' 101.9(19) . . ?
C75' N14' P4 125.0(17) . . ?
C76' N14' P4 110.6(16) . . ?
C78 N15 C77 103(2) . . ?
C78 N15 P4 127(2) . . ?
C77 N15 P4 123(2) . . ?
C77' N15' C78' 99(2) . . ?
C77' N15' P4 119.3(19) . . ?
C78' N15' P4 118(2) . . ?
C79 N16 C80 115(2) . . ?
C79 N16 P4 120.2(19) . . ?
C80 N16 P4 121.3(18) . . ?
C80' N16' C79' 109(2) . . ?
C80' N16' P4 122.9(17) . . ?
C79' N16' P4 120.0(18) . . ?
O1 C1 C6 119.4(8) . . ?
O1 C1 C2 122.9(9) . . ?
C6 C1 C2 117.8(9) . . ?
C3 C2 C1 117.7(10) . . ?
C3 C2 C19 121.8(9) . . ?
C1 C2 C19 120.5(9) . . ?
C4 C3 C2 124.4(10) . . ?
C4 C3 H3 117.8 . . ?
C2 C3 H3 117.8 . . ?
C5 C4 C3 116.5(10) . . ?
C5 C4 C23 122.4(11) . . ?
C3 C4 C23 121.0(11) . . ?
C6 C5 C4 122.2(11) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 121.3(9) . . ?
C5 C6 C13 117.9(9) . . ?
C1 C6 C13 120.7(8) . . ?
O2 C7 C12 119.0(9) . . ?
O2 C7 C8 122.1(9) . . ?
C12 C7 C8 118.9(9) . . ?
C9 C8 C7 117.2(9) . . ?
C9 C8 C24 122.2(9) . . ?
C7 C8 C24 120.6(10) . . ?
C8 C9 C10 124.2(10) . . ?
C8 C9 H9 117.9 . . ?
C10 C9 H9 117.9 . . ?
C11 C10 C9 118.0(10) . . ?
C11 C10 C28 120.3(10) . . ?
C9 C10 C28 121.7(10) . . ?
C12 C11 C10 121.9(10) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C7 119.7(9) . . ?
C11 C12 C18 120.8(9) . . ?
C7 C12 C18 119.4(9) . . ?
N1 C13 C6 117.1(7) . . ?
N1 C13 H13A 108.0 . . ?
C6 C13 H13A 108.0 . . ?
N1 C13 H13B 108.0 . . ?
C6 C13 H13B 108.0 . . ?
H13A C13 H13B 107.3 . . ?
N1 C14 C15 110.9(7) . . ?
N1 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
N2 C15 C14 112.6(7) . . ?
N2 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
N1 C16 C17 110.9(7) . . ?
N1 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N2 C17 C16 111.1(7) . . ?
N2 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
N2 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N2 C18 C12 114.6(7) . . ?
N2 C18 H18A 108.6 . . ?
C12 C18 H18A 108.6 . . ?
N2 C18 H18B 108.6 . . ?
C12 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C21 C19 C22 109.2(9) . . ?
C21 C19 C20 107.8(9) . . ?
C22 C19 C20 107.6(9) . . ?
C21 C19 C2 109.7(9) . . ?
C22 C19 C2 110.1(8) . . ?
C20 C19 C2 112.4(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C23 H23A 109.5 . . ?
C4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C24 C25 112.1(9) . . ?
C8 C24 C26 110.2(9) . . ?
C25 C24 C26 106.6(9) . . ?
C8 C24 C27 110.2(9) . . ?
C25 C24 C27 108.6(10) . . ?
C26 C24 C27 109.1(9) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C28 H28A 109.5 . . ?
C10 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C10 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 C34 118.3(8) . . ?
O3 C29 C30 122.7(9) . . ?
C34 C29 C30 119.0(9) . . ?
C31 C30 C29 118.4(10) . . ?
C31 C30 C47 120.7(9) . . ?
C29 C30 C47 120.9(9) . . ?
C30 C31 C32 125.4(10) . . ?
C30 C31 H31 117.3 . . ?
C32 C31 H31 117.3 . . ?
C31 C32 C33 116.0(10) . . ?
C31 C32 C51 122.9(11) . . ?
C33 C32 C51 120.8(12) . . ?
C32 C33 C34 120.2(10) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 120.8(9) . . ?
C29 C34 C41 122.9(8) . . ?
C33 C34 C41 115.7(9) . . ?
O4 C35 C36 120.4(9) . . ?
O4 C35 C40 123.7(9) . . ?
C36 C35 C40 115.9(9) . . ?
C37 C36 C35 122.7(9) . . ?
C37 C36 C46 118.6(9) . . ?
C35 C36 C46 118.5(8) . . ?
C36 C37 C38 120.7(10) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C39 C38 C37 116.7(10) . . ?
C39 C38 C56 122.5(10) . . ?
C37 C38 C56 120.8(10) . . ?
C38 C39 C40 125.2(10) . . ?
C38 C39 H39 117.4 . . ?
C40 C39 H39 117.4 . . ?
C39 C40 C35 118.7(9) . . ?
C39 C40 C52 121.8(9) . . ?
C35 C40 C52 119.5(9) . . ?
N3 C41 C34 116.5(8) . . ?
N3 C41 H41A 108.2 . . ?
C34 C41 H41A 108.2 . . ?
N3 C41 H41B 108.2 . . ?
C34 C41 H41B 108.2 . . ?
H41A C41 H41B 107.3 . . ?
N3 C42 C43 111.0(7) . . ?
N3 C42 H42A 109.4 . . ?
C43 C42 H42A 109.4 . . ?
N3 C42 H42B 109.4 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
N4 C43 C42 111.3(7) . . ?
N4 C43 H43A 109.4 . . ?
C42 C43 H43A 109.4 . . ?
N4 C43 H43B 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
N3 C44 C45 110.6(7) . . ?
N3 C44 H44A 109.5 . . ?
C45 C44 H44A 109.5 . . ?
N3 C44 H44B 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
N4 C45 C44 111.1(7) . . ?
N4 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
N4 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
N4 C46 C36 117.1(7) . . ?
N4 C46 H46A 108.0 . . ?
C36 C46 H46A 108.0 . . ?
N4 C46 H46B 108.0 . . ?
C36 C46 H46B 108.0 . . ?
H46A C46 H46B 107.3 . . ?
C50 C47 C48 107.3(11) . . ?
C50 C47 C49 110.5(10) . . ?
C48 C47 C49 107.9(10) . . ?
C50 C47 C30 110.3(9) . . ?
C48 C47 C30 112.0(10) . . ?
C49 C47 C30 108.8(9) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C32 C51 H51A 109.5 . . ?
C32 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C32 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54 C52 C40 109.5(9) . . ?
C54 C52 C55 109.6(10) . . ?
C40 C52 C55 109.9(9) . . ?
C54 C52 C53 107.9(9) . . ?
C40 C52 C53 111.7(10) . . ?
C55 C52 C53 108.1(10) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C38 C56 H56A 109.5 . . ?
C38 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C38 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N5 C57 H57A 109.5 . . ?
N5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N5 C58 H58A 109.5 . . ?
N5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N6 C59 H59A 109.5 . . ?
N6 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N6 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N6 C60 H60A 109.5 . . ?
N6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N7 C61 H61A 109.5 . . ?
N7 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N7 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N7 C62 H62A 109.5 . . ?
N7 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N7 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N8 C63 H63A 109.5 . . ?
N8 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N8 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N8 C64 H64A 109.5 . . ?
N8 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N8 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N9 C65 H65A 109.5 . . ?
N9 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N9 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N9 C66 H66A 109.5 . . ?
N9 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N9 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N10 C67 H67A 109.5 . . ?
N10 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N10 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N10 C68 H68A 109.5 . . ?
N10 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N10 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N11' C69' H69D 109.5 . . ?
N11' C69' H69E 109.5 . . ?
H69D C69' H69E 109.5 . . ?
N11' C69' H69F 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
N11' C70' H70D 109.5 . . ?
N11' C70' H70E 109.5 . . ?
H70D C70' H70E 109.5 . . ?
N11' C70' H70F 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
N12' C71' H71D 109.5 . . ?
N12' C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
N12' C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
N12' C72' H72D 109.5 . . ?
N12' C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
N12' C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
N13' C73' H73D 109.5 . . ?
N13' C73' H73E 109.5 . . ?
H73D C73' H73E 109.5 . . ?
N13' C73' H73F 109.5 . . ?
H73D C73' H73F 109.5 . . ?
H73E C73' H73F 109.5 . . ?
N13' C74' H74D 109.5 . . ?
N13' C74' H74E 109.5 . . ?
H74D C74' H74E 109.5 . . ?
N13' C74' H74F 109.5 . . ?
H74D C74' H74F 109.5 . . ?
H74E C74' H74F 109.5 . . ?
N14' C75' H75D 109.5 . . ?
N14' C75' H75E 109.5 . . ?
H75D C75' H75E 109.5 . . ?
N14' C75' H75F 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
N14' C76' H76D 109.5 . . ?
N14' C76' H76E 109.5 . . ?
H76D C76' H76E 109.5 . . ?
N14' C76' H76F 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 109.5 . . ?
N15' C77' H77D 109.5 . . ?
N15' C77' H77E 109.5 . . ?
H77D C77' H77E 109.5 . . ?
N15' C77' H77F 109.5 . . ?
H77D C77' H77F 109.5 . . ?
H77E C77' H77F 109.5 . . ?
N15' C78' H78D 109.5 . . ?
N15' C78' H78E 109.5 . . ?
H78D C78' H78E 109.5 . . ?
N15' C78' H78F 109.5 . . ?
H78D C78' H78F 109.5 . . ?
H78E C78' H78F 109.5 . . ?
N16' C79' H79D 109.5 . . ?
N16' C79' H79E 109.5 . . ?
H79D C79' H79E 109.5 . . ?
N16' C79' H79F 109.5 . . ?
H79D C79' H79F 109.5 . . ?
H79E C79' H79F 109.5 . . ?
N16' C80' H80D 109.5 . . ?
N16' C80' H80E 109.5 . . ?
H80D C80' H80E 109.5 . . ?
N16' C80' H80F 109.5 . . ?
H80D C80' H80F 109.5 . . ?
H80E C80' H80F 109.5 . . ?
C81 O9 C84 111(4) . . ?
C84' O9' C81' 103(4) . . ?
C85 O10 C88 108(5) . . ?
C88' O10' C85' 114(6) . . ?
C89 O11 C92 114(4) . . ?
C89' O11' C92' 114(5) . . ?
C96 O12 C93 107(6) . . ?
C93' O12' C96' 96(6) . . ?
O9 C81 C82 83(3) . . ?
O9' C81' C82' 94(4) . . ?
C81 C82 C83 138(5) . . ?
C83' C82' C81' 113(4) . . ?
C82 C83 C84 74(4) . . ?
C82' C83' C84' 81(4) . . ?
O9 C84 C83 119(4) . . ?
O9' C84' C83' 118(4) . . ?
O10 C85 C86 108(6) . . ?
O10' C85' C86' 100(5) . . ?
C85 C86 C87 95(6) . . ?
C87' C86' C85' 92(6) . . ?
C88 C87 C86 106(6) . . ?
C86' C87' C88' 106(7) . . ?
O10 C88 C87 101(6) . . ?
O10' C88' C87' 95(5) . . ?
O11 C89 C90 110(5) . . ?
O11' C89' C90' 95(4) . . ?
C89 C90 C91 98(5) . . ?
C91' C90' C89' 90(4) . . ?
C90 C91 C92 118(5) . . ?
C90' C91' C92' 95(5) . . ?
O11 C92 C91 97(4) . . ?
O11' C92' C91' 86(4) . . ?
O12 C93 C94 117(6) . . ?
O12' C93' C94' 105(6) . . ?
C95 C94 C93 93(6) . . ?
C95' C94' C93' 99(6) . . ?
C94 C95 C96 117(7) . . ?
C94' C95' C96' 88(6) . . ?
O12 C96 C95 99(5) . . ?
O12' C96' C95' 115(6) . . ?
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 2.380(6) . ?
Sm1 O3 2.382(6) . ?
Sm1 O5 2.489(6) . ?
Sm1 O6 2.504(7) . ?
Sm1 N1 2.920(7) . ?
Sm2 O4 2.321(6) 2_756 ?
Sm2 O2 2.336(6) . ?
Sm2 O7 2.483(6) . ?
Sm2 O8 2.500(6) . ?
P1 O5 1.501(7) . ?
P1 N6 1.631(11) . ?
P1 N7 1.651(10) . ?
P1 N5 1.671(9) . ?
P2 O6 1.501(7) . ?
P2 N8 1.595(10) . ?
P2 N9 1.632(9) . ?
P2 N10 1.668(9) . ?
P3 O7 1.483(6) . ?
P3 N12' 1.571(17) . ?
P3 N13 1.624(17) . ?
P3 N11' 1.640(17) . ?
P3 N12 1.641(18) . ?
P3 N13' 1.664(13) . ?
P3 N11 1.682(13) . ?
P4 O8 1.484(6) . ?
P4 N14' 1.611(19) . ?
P4 N16 1.634(14) . ?
P4 N16' 1.639(14) . ?
P4 N15' 1.640(16) . ?
P4 N14 1.681(14) . ?
P4 N15 1.697(15) . ?
O1 C1 1.320(10) . ?
O2 C7 1.329(11) . ?
O3 C29 1.327(10) . ?
O4 C35 1.304(11) . ?
O4 Sm2 2.321(6) 2_756 ?
N1 C16 1.479(10) . ?
N1 C13 1.483(10) . ?
N1 C14 1.483(10) . ?
N2 C17 1.466(10) . ?
N2 C15 1.475(11) . ?
N2 C18 1.478(10) . ?
N3 C42 1.457(11) . ?
N3 C44 1.491(10) . ?
N3 C41 1.494(11) . ?
N4 C43 1.475(11) . ?
N4 C45 1.477(10) . ?
N4 C46 1.484(11) . ?
N5 C58 1.444(13) . ?
N5 C57 1.458(14) . ?
N6 C59 1.443(15) . ?
N6 C60 1.471(15) . ?
N7 C61 1.447(14) . ?
N7 C62 1.471(15) . ?
N8 C64 1.480(15) . ?
N8 C63 1.493(15) . ?
N9 C65 1.426(14) . ?
N9 C66 1.467(14) . ?
N10 C67 1.424(13) . ?
N10 C68 1.478(14) . ?
N11 C69 1.463(16) . ?
N11 C70 1.489(17) . ?
N11' C70' 1.472(16) . ?
N11' C69' 1.508(16) . ?
N12 C71 1.437(17) . ?
N12 C72 1.491(18) . ?
N12' C72' 1.480(17) . ?
N12' C71' 1.483(17) . ?
N13 C73 1.453(17) . ?
N13 C74 1.519(17) . ?
N13' C74' 1.463(17) . ?
N13' C73' 1.528(17) . ?
N14 C76 1.472(17) . ?
N14 C75 1.504(17) . ?
N14' C75' 1.482(17) . ?
N14' C76' 1.506(17) . ?
N15 C78 1.460(18) . ?
N15 C77 1.462(18) . ?
N15' C77' 1.452(18) . ?
N15' C78' 1.493(18) . ?
N16 C79 1.48(4) . ?
N16 C80 1.485(17) . ?
N16' C80' 1.493(18) . ?
N16' C79' 1.51(4) . ?
C1 C6 1.408(13) . ?
C1 C2 1.432(12) . ?
C2 C3 1.386(14) . ?
C2 C19 1.553(14) . ?
C3 C4 1.385(15) . ?
C3 H3 0.9400 . ?
C4 C5 1.384(14) . ?
C4 C23 1.551(14) . ?
C5 C6 1.369(13) . ?
C5 H5 0.9400 . ?
C6 C13 1.503(12) . ?
C7 C12 1.427(12) . ?
C7 C8 1.442(13) . ?
C8 C9 1.381(14) . ?
C8 C24 1.520(14) . ?
C9 C10 1.382(14) . ?
C9 H9 0.9400 . ?
C10 C11 1.382(14) . ?
C10 C28 1.557(15) . ?
C11 C12 1.381(13) . ?
C11 H11 0.9400 . ?
C12 C18 1.508(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.511(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.531(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C21 1.519(13) . ?
C19 C22 1.528(14) . ?
C19 C20 1.547(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 C25 1.532(14) . ?
C24 C26 1.539(14) . ?
C24 C27 1.542(15) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C34 1.394(13) . ?
C29 C30 1.413(12) . ?
C30 C31 1.375(13) . ?
C30 C47 1.545(14) . ?
C31 C32 1.387(15) . ?
C31 H31 0.9400 . ?
C32 C33 1.415(15) . ?
C32 C51 1.510(15) . ?
C33 C34 1.428(13) . ?
C33 H33 0.9400 . ?
C34 C41 1.513(12) . ?
C35 C36 1.439(13) . ?
C35 C40 1.442(13) . ?
C36 C37 1.378(12) . ?
C36 C46 1.489(12) . ?
C37 C38 1.428(13) . ?
C37 H37 0.9400 . ?
C38 C39 1.367(14) . ?
C38 C56 1.525(13) . ?
C39 C40 1.401(14) . ?
C39 H39 0.9400 . ?
C40 C52 1.536(14) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 C43 1.535(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C45 1.509(12) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 C50 1.499(16) . ?
C47 C48 1.526(14) . ?
C47 C49 1.528(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 C54 1.531(14) . ?
C52 C55 1.544(15) . ?
C52 C53 1.549(14) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 H66C 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C69' H69D 0.9700 . ?
C69' H69E 0.9700 . ?
C69' H69F 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C70' H70D 0.9700 . ?
C70' H70E 0.9700 . ?
C70' H70F 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 H71C 0.9700 . ?
C71' H71D 0.9700 . ?
C71' H71E 0.9700 . ?
C71' H71F 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C72' H72D 0.9700 . ?
C72' H72E 0.9700 . ?
C72' H72F 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C73' H73D 0.9700 . ?
C73' H73E 0.9700 . ?
C73' H73F 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C74' H74D 0.9700 . ?
C74' H74E 0.9700 . ?
C74' H74F 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C75' H75D 0.9700 . ?
C75' H75E 0.9700 . ?
C75' H75F 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 H76C 0.9700 . ?
C76' H76D 0.9700 . ?
C76' H76E 0.9700 . ?
C76' H76F 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C77' H77D 0.9700 . ?
C77' H77E 0.9700 . ?
C77' H77F 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C78' H78D 0.9700 . ?
C78' H78E 0.9700 . ?
C78' H78F 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C79' H79D 0.9700 . ?
C79' H79E 0.9700 . ?
C79' H79F 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C80' H80D 0.9700 . ?
C80' H80E 0.9700 . ?
C80' H80F 0.9700 . ?
O9 C81 1.427(19) . ?
O9 C84 1.46(2) . ?
O9' C84' 1.439(19) . ?
O9' C81' 1.46(2) . ?
O10 C85 1.46(2) . ?
O10 C88 1.47(2) . ?
O10' C88' 1.45(2) . ?
O10' C85' 1.47(2) . ?
O11 C89 1.46(2) . ?
O11 C92 1.48(2) . ?
O11' C89' 1.47(2) . ?
O11' C92' 1.47(2) . ?
O12 C96 1.46(2) . ?
O12 C93 1.48(2) . ?
O12' C93' 1.47(2) . ?
O12' C96' 1.49(2) . ?
C81 C82 1.48(2) . ?
C81' C82' 1.50(2) . ?
C82 C83 1.48(2) . ?
C82' C83' 1.49(2) . ?
C83 C84 1.51(2) . ?
C83' C84' 1.50(2) . ?
C85 C86 1.49(2) . ?
C85' C86' 1.53(2) . ?
C86 C87 1.52(2) . ?
C86' C87' 1.50(2) . ?
C87 C88 1.51(2) . ?
C87' C88' 1.51(2) . ?
C89 C90 1.50(2) . ?
C89' C90' 1.50(2) . ?
C90 C91 1.51(2) . ?
C90' C91' 1.49(2) . ?
C91 C92 1.51(2) . ?
C91' C92' 1.50(2) . ?
C93 C94 1.51(2) . ?
C93' C94' 1.51(2) . ?
C94 C95 1.50(2) . ?
C94' C95' 1.50(2) . ?
C95 C96 1.54(2) . ?
C95' C96' 1.50(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
O3 Sm1 O1 C1 80.7(11) . . . . ?
O5 Sm1 O1 C1 -156.3(9) . . . . ?
O6 Sm1 O1 C1 -64.1(9) . . . . ?
N1 Sm1 O1 C1 22.8(8) . . . . ?
O4 Sm2 O2 C7 -165.3(9) 2_756 . . . ?
O7 Sm2 O2 C7 -69.0(10) . . . . ?
O8 Sm2 O2 C7 90.3(9) . . . . ?
O1 Sm1 O3 C29 75.8(11) . . . . ?
O5 Sm1 O3 C29 -49.5(9) . . . . ?
O6 Sm1 O3 C29 -141.7(9) . . . . ?
N1 Sm1 O3 C29 130.5(9) . . . . ?
N6 P1 O5 Sm1 132(3) . . . . ?
N7 P1 O5 Sm1 13(4) . . . . ?
N5 P1 O5 Sm1 -104(4) . . . . ?
O1 Sm1 O5 P1 -125(4) . . . . ?
O3 Sm1 O5 P1 38(4) . . . . ?
O6 Sm1 O5 P1 147(4) . . . . ?
N1 Sm1 O5 P1 -143(4) . . . . ?
N8 P2 O6 Sm1 -114(3) . . . . ?
N9 P2 O6 Sm1 122(3) . . . . ?
N10 P2 O6 Sm1 2(3) . . . . ?
O1 Sm1 O6 P2 50(3) . . . . ?
O3 Sm1 O6 P2 -117(3) . . . . ?
O5 Sm1 O6 P2 154(3) . . . . ?
N1 Sm1 O6 P2 -24(3) . . . . ?
N12' P3 O7 Sm2 -38.7(13) . . . . ?
N13 P3 O7 Sm2 174.0(10) . . . . ?
N11' P3 O7 Sm2 96.6(11) . . . . ?
N12 P3 O7 Sm2 -59.5(11) . . . . ?
N13' P3 O7 Sm2 -154.7(10) . . . . ?
N11 P3 O7 Sm2 54.6(11) . . . . ?
O4 Sm2 O7 P3 46.8(10) 2_756 . . . ?
O2 Sm2 O7 P3 -47.7(10) . . . . ?
O8 Sm2 O7 P3 -179.4(7) . . . . ?
N14' P4 O8 Sm2 -172.5(10) . . . . ?
N16 P4 O8 Sm2 57.5(11) . . . . ?
N16' P4 O8 Sm2 83.2(11) . . . . ?
N15' P4 O8 Sm2 -45.3(14) . . . . ?
N14 P4 O8 Sm2 -153.1(9) . . . . ?
N15 P4 O8 Sm2 -49.0(13) . . . . ?
O4 Sm2 O8 P4 -46.1(9) 2_756 . . . ?
O2 Sm2 O8 P4 48.7(8) . . . . ?
O7 Sm2 O8 P4 -178.5(6) . . . . ?
O1 Sm1 N1 C16 142.6(5) . . . . ?
O3 Sm1 N1 C16 -19.9(5) . . . . ?
O5 Sm1 N1 C16 161(4) . . . . ?
O6 Sm1 N1 C16 -128.7(5) . . . . ?
O1 Sm1 N1 C13 29.2(5) . . . . ?
O3 Sm1 N1 C13 -133.4(5) . . . . ?
O5 Sm1 N1 C13 48(4) . . . . ?
O6 Sm1 N1 C13 117.9(5) . . . . ?
O1 Sm1 N1 C14 -95.8(6) . . . . ?
O3 Sm1 N1 C14 101.7(6) . . . . ?
O5 Sm1 N1 C14 -77(4) . . . . ?
O6 Sm1 N1 C14 -7.1(6) . . . . ?
O5 P1 N5 C58 167.5(11) . . . . ?
N6 P1 N5 C58 -71.5(13) . . . . ?
N7 P1 N5 C58 41.5(13) . . . . ?
O5 P1 N5 C57 -37.2(11) . . . . ?
N6 P1 N5 C57 83.8(10) . . . . ?
N7 P1 N5 C57 -163.3(9) . . . . ?
O5 P1 N6 C59 8.2(13) . . . . ?
N7 P1 N6 C59 135.2(12) . . . . ?
N5 P1 N6 C59 -113.2(12) . . . . ?
O5 P1 N6 C60 168.9(12) . . . . ?
N7 P1 N6 C60 -64.1(13) . . . . ?
N5 P1 N6 C60 47.4(14) . . . . ?
O5 P1 N7 C61 96.9(10) . . . . ?
N6 P1 N7 C61 -24.2(11) . . . . ?
N5 P1 N7 C61 -142.7(10) . . . . ?
O5 P1 N7 C62 -68.8(11) . . . . ?
N6 P1 N7 C62 170.1(9) . . . . ?
N5 P1 N7 C62 51.6(10) . . . . ?
O6 P2 N8 C64 -38.6(12) . . . . ?
N9 P2 N8 C64 82.9(11) . . . . ?
N10 P2 N8 C64 -164.3(10) . . . . ?
O6 P2 N8 C63 163.5(12) . . . . ?
N9 P2 N8 C63 -75.1(14) . . . . ?
N10 P2 N8 C63 37.8(13) . . . . ?
O6 P2 N9 C65 162.6(10) . . . . ?
N8 P2 N9 C65 42.1(12) . . . . ?
N10 P2 N9 C65 -69.4(11) . . . . ?
O6 P2 N9 C66 12.6(10) . . . . ?
N8 P2 N9 C66 -108.0(9) . . . . ?
N10 P2 N9 C66 140.5(9) . . . . ?
O6 P2 N10 C67 -63.6(11) . . . . ?
N8 P2 N10 C67 54.9(10) . . . . ?
N9 P2 N10 C67 174.1(9) . . . . ?
O6 P2 N10 C68 108.8(10) . . . . ?
N8 P2 N10 C68 -132.7(10) . . . . ?
N9 P2 N10 C68 -13.5(11) . . . . ?
O7 P3 N11 C69 -158.2(16) . . . . ?
N12' P3 N11 C69 -40.3(18) . . . . ?
N13 P3 N11 C69 80.6(18) . . . . ?
N11' P3 N11 C69 92(2) . . . . ?
N12 P3 N11 C69 -41.3(19) . . . . ?
N13' P3 N11 C69 60(2) . . . . ?
O7 P3 N11 C70 33.1(17) . . . . ?
N12' P3 N11 C70 151.0(17) . . . . ?
N13 P3 N11 C70 -88.0(17) . . . . ?
N11' P3 N11 C70 -76.7(18) . . . . ?
N12 P3 N11 C70 150.0(16) . . . . ?
N13' P3 N11 C70 -108.6(17) . . . . ?
O7 P3 N11' C70' -41.2(17) . . . . ?
N12' P3 N11' C70' 96.8(17) . . . . ?
N13 P3 N11' C70' -147.4(18) . . . . ?
N12 P3 N11' C70' 109.2(17) . . . . ?
N13' P3 N11' C70' -159.0(16) . . . . ?
N11 P3 N11' C70' 44.0(15) . . . . ?
O7 P3 N11' C69' 138.8(15) . . . . ?
N12' P3 N11' C69' -83.2(18) . . . . ?
N13 P3 N11' C69' 32.6(16) . . . . ?
N12 P3 N11' C69' -70.8(19) . . . . ?
N13' P3 N11' C69' 21.1(18) . . . . ?
N11 P3 N11' C69' -136(2) . . . . ?
O7 P3 N12 C71 -126.1(19) . . . . ?
N12' P3 N12 C71 117(4) . . . . ?
N13 P3 N12 C71 0(2) . . . . ?
N11' P3 N12 C71 83(2) . . . . ?
N13' P3 N12 C71 -14(2) . . . . ?
N11 P3 N12 C71 120(2) . . . . ?
O7 P3 N12 C72 64.7(19) . . . . ?
N12' P3 N12 C72 -52(3) . . . . ?
N13 P3 N12 C72 -169.0(18) . . . . ?
N11' P3 N12 C72 -87(2) . . . . ?
N13' P3 N12 C72 177.1(19) . . . . ?
N11 P3 N12 C72 -49(2) . . . . ?
O7 P3 N12' C72' 3(2) . . . . ?
N13 P3 N12' C72' 148(2) . . . . ?
N11' P3 N12' C72' -133(2) . . . . ?
N12 P3 N12' C72' 75(3) . . . . ?
N13' P3 N12' C72' 125(2) . . . . ?
N11 P3 N12' C72' -102(2) . . . . ?
O7 P3 N12' C71' 172.7(17) . . . . ?
N13 P3 N12' C71' -43(2) . . . . ?
N11' P3 N12' C71' 36(2) . . . . ?
N12 P3 N12' C71' -115(4) . . . . ?
N13' P3 N12' C71' -65(2) . . . . ?
N11 P3 N12' C71' 68(2) . . . . ?
O7 P3 N13 C73 -165.2(19) . . . . ?
N12' P3 N13 C73 48(2) . . . . ?
N11' P3 N13 C73 -56(2) . . . . ?
N12 P3 N13 C73 70(2) . . . . ?
N13' P3 N13 C73 100(3) . . . . ?
N11 P3 N13 C73 -48(2) . . . . ?
O7 P3 N13 C74 52.7(17) . . . . ?
N12' P3 N13 C74 -93.7(16) . . . . ?
N11' P3 N13 C74 161.8(18) . . . . ?
N12 P3 N13 C74 -72.5(17) . . . . ?
N13' P3 N13 C74 -42.6(18) . . . . ?
N11 P3 N13 C74 169.6(15) . . . . ?
O7 P3 N13' C74' -44(2) . . . . ?
N12' P3 N13' C74' -169.8(18) . . . . ?
N13 P3 N13' C74' 53(2) . . . . ?
N11' P3 N13' C74' 76.2(19) . . . . ?
N12 P3 N13' C74' -154.2(19) . . . . ?
N11 P3 N13' C74' 96(2) . . . . ?
O7 P3 N13' C73' 84.3(16) . . . . ?
N12' P3 N13' C73' -41.9(17) . . . . ?
N13 P3 N13' C73' -179(3) . . . . ?
N11' P3 N13' C73' -155.9(16) . . . . ?
N12 P3 N13' C73' -26.3(16) . . . . ?
N11 P3 N13' C73' -135.7(16) . . . . ?
O8 P4 N14 C76 176.1(17) . . . . ?
N14' P4 N14 C76 -83(4) . . . . ?
N16 P4 N14 C76 -44(2) . . . . ?
N16' P4 N14 C76 -63(2) . . . . ?
N15' P4 N14 C76 51(2) . . . . ?
N15 P4 N14 C76 62(2) . . . . ?
O8 P4 N14 C75 -54.8(16) . . . . ?
N14' P4 N14 C75 46(3) . . . . ?
N16 P4 N14 C75 85.1(18) . . . . ?
N16' P4 N14 C75 66.5(17) . . . . ?
N15' P4 N14 C75 -179.9(17) . . . . ?
N15 P4 N14 C75 -168.9(17) . . . . ?
O8 P4 N14' C75' 2(2) . . . . ?
N16 P4 N14' C75' 127.5(19) . . . . ?
N16' P4 N14' C75' 115(2) . . . . ?
N15' P4 N14' C75' -133(2) . . . . ?
N14 P4 N14' C75' -85(4) . . . . ?
N15 P4 N14' C75' -122(2) . . . . ?
O8 P4 N14' C76' -120.6(15) . . . . ?
N16 P4 N14' C76' 5(2) . . . . ?
N16' P4 N14' C76' -7.6(17) . . . . ?
N15' P4 N14' C76' 105.0(18) . . . . ?
N14 P4 N14' C76' 153(4) . . . . ?
N15 P4 N14' C76' 116.1(18) . . . . ?
O8 P4 N15 C78 64(3) . . . . ?
N14' P4 N15 C78 -173(3) . . . . ?
N16 P4 N15 C78 -50(3) . . . . ?
N16' P4 N15 C78 -63(3) . . . . ?
N15' P4 N15 C78 -99(9) . . . . ?
N14 P4 N15 C78 176(3) . . . . ?
O8 P4 N15 C77 -83(3) . . . . ?
N14' P4 N15 C77 41(3) . . . . ?
N16 P4 N15 C77 163(2) . . . . ?
N16' P4 N15 C77 150(2) . . . . ?
N15' P4 N15 C77 114(11) . . . . ?
N14 P4 N15 C77 30(3) . . . . ?
O8 P4 N15' C77' -38(3) . . . . ?
N14' P4 N15' C77' 91(2) . . . . ?
N16 P4 N15' C77' -151(2) . . . . ?
N16' P4 N15' C77' -166(2) . . . . ?
N14 P4 N15' C77' 77(2) . . . . ?
N15 P4 N15' C77' -20(8) . . . . ?
O8 P4 N15' C78' 82(2) . . . . ?
N14' P4 N15' C78' -149(2) . . . . ?
N16 P4 N15' C78' -31(2) . . . . ?
N16' P4 N15' C78' -46(3) . . . . ?
N14 P4 N15' C78' -163(2) . . . . ?
N15 P4 N15' C78' 100(10) . . . . ?
O8 P4 N16 C79 39(2) . . . . ?
N14' P4 N16 C79 -88(2) . . . . ?
N16' P4 N16 C79 -55(3) . . . . ?
N15' P4 N16 C79 162(2) . . . . ?
N14 P4 N16 C79 -101(2) . . . . ?
N15 P4 N16 C79 154(2) . . . . ?
O8 P4 N16 C80 -162.2(19) . . . . ?
N14' P4 N16 C80 71(2) . . . . ?
N16' P4 N16 C80 104(3) . . . . ?
N15' P4 N16 C80 -39(2) . . . . ?
N14 P4 N16 C80 58(2) . . . . ?
N15 P4 N16 C80 -47(2) . . . . ?
O8 P4 N16' C80' -179(2) . . . . ?
N14' P4 N16' C80' 67(2) . . . . ?
N16 P4 N16' C80' -84(3) . . . . ?
N15' P4 N16' C80' -44(2) . . . . ?
N14 P4 N16' C80' 60(2) . . . . ?
N15 P4 N16' C80' -51(3) . . . . ?
O8 P4 N16' C79' -32(2) . . . . ?
N14' P4 N16' C79' -147(2) . . . . ?
N16 P4 N16' C79' 62(3) . . . . ?
N15' P4 N16' C79' 102(2) . . . . ?
N14 P4 N16' C79' -153(2) . . . . ?
N15 P4 N16' C79' 95(2) . . . . ?
Sm1 O1 C1 C6 -40.0(13) . . . . ?
Sm1 O1 C1 C2 139.9(8) . . . . ?
O1 C1 C2 C3 179.5(9) . . . . ?
C6 C1 C2 C3 -0.6(14) . . . . ?
O1 C1 C2 C19 0.1(14) . . . . ?
C6 C1 C2 C19 180.0(8) . . . . ?
C1 C2 C3 C4 0.2(17) . . . . ?
C19 C2 C3 C4 179.6(11) . . . . ?
C2 C3 C4 C5 1.3(18) . . . . ?
C2 C3 C4 C23 -174.6(11) . . . . ?
C3 C4 C5 C6 -2.4(17) . . . . ?
C23 C4 C5 C6 173.4(11) . . . . ?
C4 C5 C6 C1 2.1(16) . . . . ?
C4 C5 C6 C13 -173.6(10) . . . . ?
O1 C1 C6 C5 179.4(8) . . . . ?
C2 C1 C6 C5 -0.5(14) . . . . ?
O1 C1 C6 C13 -5.0(13) . . . . ?
C2 C1 C6 C13 175.1(8) . . . . ?
Sm2 O2 C7 C12 -30.2(14) . . . . ?
Sm2 O2 C7 C8 150.6(8) . . . . ?
O2 C7 C8 C9 -177.8(9) . . . . ?
C12 C7 C8 C9 2.9(13) . . . . ?
O2 C7 C8 C24 4.0(14) . . . . ?
C12 C7 C8 C24 -175.3(9) . . . . ?
C7 C8 C9 C10 -0.6(15) . . . . ?
C24 C8 C9 C10 177.5(10) . . . . ?
C8 C9 C10 C11 -2.4(16) . . . . ?
C8 C9 C10 C28 179.2(10) . . . . ?
C9 C10 C11 C12 3.1(15) . . . . ?
C28 C10 C11 C12 -178.4(9) . . . . ?
C10 C11 C12 C7 -0.9(14) . . . . ?
C10 C11 C12 C18 180.0(9) . . . . ?
O2 C7 C12 C11 178.5(8) . . . . ?
C8 C7 C12 C11 -2.2(13) . . . . ?
O2 C7 C12 C18 -2.3(12) . . . . ?
C8 C7 C12 C18 177.0(8) . . . . ?
C16 N1 C13 C6 174.8(8) . . . . ?
C14 N1 C13 C6 58.7(10) . . . . ?
Sm1 N1 C13 C6 -75.4(8) . . . . ?
C5 C6 C13 N1 -110.3(10) . . . . ?
C1 C6 C13 N1 73.9(11) . . . . ?
C16 N1 C14 C15 59.2(9) . . . . ?
C13 N1 C14 C15 177.4(7) . . . . ?
Sm1 N1 C14 C15 -61.8(9) . . . . ?
C17 N2 C15 C14 57.0(9) . . . . ?
C18 N2 C15 C14 173.8(7) . . . . ?
N1 C14 C15 N2 -60.4(10) . . . . ?
C13 N1 C16 C17 -179.4(7) . . . . ?
C14 N1 C16 C17 -60.3(9) . . . . ?
Sm1 N1 C16 C17 73.3(7) . . . . ?
C15 N2 C17 C16 -57.2(9) . . . . ?
C18 N2 C17 C16 -173.9(7) . . . . ?
N1 C16 C17 N2 62.3(10) . . . . ?
C17 N2 C18 C12 177.2(8) . . . . ?
C15 N2 C18 C12 61.3(9) . . . . ?
C11 C12 C18 N2 -102.6(10) . . . . ?
C7 C12 C18 N2 78.2(10) . . . . ?
C3 C2 C19 C21 -120.3(11) . . . . ?
C1 C2 C19 C21 59.1(12) . . . . ?
C3 C2 C19 C22 119.5(11) . . . . ?
C1 C2 C19 C22 -61.1(12) . . . . ?
C3 C2 C19 C20 -0.4(14) . . . . ?
C1 C2 C19 C20 179.0(9) . . . . ?
C9 C8 C24 C25 -1.4(15) . . . . ?
C7 C8 C24 C25 176.6(10) . . . . ?
C9 C8 C24 C26 117.1(11) . . . . ?
C7 C8 C24 C26 -64.8(13) . . . . ?
C9 C8 C24 C27 -122.4(11) . . . . ?
C7 C8 C24 C27 55.6(12) . . . . ?
Sm1 O3 C29 C34 -53.1(13) . . . . ?
Sm1 O3 C29 C30 128.9(9) . . . . ?
O3 C29 C30 C31 -178.4(10) . . . . ?
C34 C29 C30 C31 3.6(15) . . . . ?
O3 C29 C30 C47 2.4(15) . . . . ?
C34 C29 C30 C47 -175.6(9) . . . . ?
C29 C30 C31 C32 -0.3(19) . . . . ?
C47 C30 C31 C32 178.9(12) . . . . ?
C30 C31 C32 C33 -3(2) . . . . ?
C30 C31 C32 C51 -177.1(14) . . . . ?
C31 C32 C33 C34 3.6(18) . . . . ?
C51 C32 C33 C34 177.5(13) . . . . ?
O3 C29 C34 C33 178.7(9) . . . . ?
C30 C29 C34 C33 -3.2(15) . . . . ?
O3 C29 C34 C41 -10.6(14) . . . . ?
C30 C29 C34 C41 167.5(9) . . . . ?
C32 C33 C34 C29 -0.4(17) . . . . ?
C32 C33 C34 C41 -171.8(10) . . . . ?
Sm2 O4 C35 C36 -23.7(15) 2_756 . . . ?
Sm2 O4 C35 C40 160.6(7) 2_756 . . . ?
O4 C35 C36 C37 -179.5(8) . . . . ?
C40 C35 C36 C37 -3.5(13) . . . . ?
O4 C35 C36 C46 -4.8(13) . . . . ?
C40 C35 C36 C46 171.2(8) . . . . ?
C35 C36 C37 C38 1.2(14) . . . . ?
C46 C36 C37 C38 -173.5(8) . . . . ?
C36 C37 C38 C39 -0.3(14) . . . . ?
C36 C37 C38 C56 -179.7(9) . . . . ?
C37 C38 C39 C40 1.9(15) . . . . ?
C56 C38 C39 C40 -178.7(9) . . . . ?
C38 C39 C40 C35 -4.3(15) . . . . ?
C38 C39 C40 C52 174.6(10) . . . . ?
O4 C35 C40 C39 -179.3(8) . . . . ?
C36 C35 C40 C39 4.8(13) . . . . ?
O4 C35 C40 C52 1.8(14) . . . . ?
C36 C35 C40 C52 -174.1(8) . . . . ?
C42 N3 C41 C34 59.4(10) . . . . ?
C44 N3 C41 C34 174.7(8) . . . . ?
C29 C34 C41 N3 70.7(12) . . . . ?
C33 C34 C41 N3 -118.2(10) . . . . ?
C44 N3 C42 C43 59.0(9) . . . . ?
C41 N3 C42 C43 174.2(7) . . . . ?
C45 N4 C43 C42 57.7(9) . . . . ?
C46 N4 C43 C42 173.7(7) . . . . ?
N3 C42 C43 N4 -60.7(10) . . . . ?
C42 N3 C44 C45 -60.2(9) . . . . ?
C41 N3 C44 C45 -177.9(7) . . . . ?
C43 N4 C45 C44 -59.0(9) . . . . ?
C46 N4 C45 C44 -174.8(7) . . . . ?
N3 C44 C45 N4 62.3(9) . . . . ?
C43 N4 C46 C36 63.4(10) . . . . ?
C45 N4 C46 C36 178.6(8) . . . . ?
C37 C36 C46 N4 -108.1(10) . . . . ?
C35 C36 C46 N4 77.0(11) . . . . ?
C31 C30 C47 C50 115.1(12) . . . . ?
C29 C30 C47 C50 -65.7(13) . . . . ?
C31 C30 C47 C48 -4.3(16) . . . . ?
C29 C30 C47 C48 174.8(11) . . . . ?
C31 C30 C47 C49 -123.5(11) . . . . ?
C29 C30 C47 C49 55.6(13) . . . . ?
C39 C40 C52 C54 -116.6(11) . . . . ?
C35 C40 C52 C54 62.3(12) . . . . ?
C39 C40 C52 C55 122.9(11) . . . . ?
C35 C40 C52 C55 -58.2(12) . . . . ?
C39 C40 C52 C53 3.0(14) . . . . ?
C35 C40 C52 C53 -178.2(9) . . . . ?
C84 O9 C81 C82 2(5) . . . . ?
C84' O9' C81' C82' -20(5) . . . . ?
O9 C81 C82 C83 -37(8) . . . . ?
O9' C81' C82' C83' 54(5) . . . . ?
C81 C82 C83 C84 46(8) . . . . ?
C81' C82' C83' C84' -55(5) . . . . ?
C81 O9 C84 C83 23(7) . . . . ?
C82 C83 C84 O9 -30(6) . . . . ?
C81' O9' C84' C83' -14(7) . . . . ?
C82' C83' C84' O9' 39(5) . . . . ?
C88 O10 C85 C86 -21(10) . . . . ?
C88' O10' C85' C86' 25(10) . . . . ?
O10 C85 C86 C87 41(8) . . . . ?
O10' C85' C86' C87' -46(8) . . . . ?
C85 C86 C87 C88 -47(7) . . . . ?
C85' C86' C87' C88' 58(7) . . . . ?
C85 O10 C88 C87 -10(9) . . . . ?
C86 C87 C88 O10 37(8) . . . . ?
C85' O10' C88' C87' 9(9) . . . . ?
C86' C87' C88' O10' -42(7) . . . . ?
C92 O11 C89 C90 -6(8) . . . . ?
C92' O11' C89' C90' 12(7) . . . . ?
O11 C89 C90 C91 -6(7) . . . . ?
O11' C89' C90' C91' -49(5) . . . . ?
C89 C90 C91 C92 17(8) . . . . ?
C89' C90' C91' C92' 76(4) . . . . ?
C89 O11 C92 C91 14(7) . . . . ?
C90 C91 C92 O11 -20(7) . . . . ?
C89' O11' C92' C91' 31(6) . . . . ?
C90' C91' C92' O11' -63(5) . . . . ?
C96 O12 C93 C94 -10(12) . . . . ?
C96' O12' C93' C94' -25(9) . . . . ?
O12 C93 C94 C95 -6(11) . . . . ?
O12' C93' C94' C95' 56(9) . . . . ?
C93 C94 C95 C96 21(11) . . . . ?
C93' C94' C95' C96' -55(7) . . . . ?
C93 O12 C96 C95 20(10) . . . . ?
C94 C95 C96 O12 -28(12) . . . . ?
C93' O12' C96' C95' -13(11) . . . . ?
C94' C95' C96' O12' 44(10) . . . . ?
