#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:16:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179102 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/64/4306426.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_4306426
loop_
_publ_author_name
'Chengfu Pi'
'Li Wan'
'Yingying Gu'
'Wenjun Zheng'
'Linhong Weng'
'Zhenxia Chen'
'Limin Wu'
_publ_section_title
;
1,2,4-Diazaphospholide Complexes of Samarium(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9739
_journal_page_last               9741
_journal_paper_doi               10.1021/ic801247t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C58 H62 N6 O4 P3 Sm'
_chemical_formula_weight         1150.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.018(4)
_cell_angle_beta                 91.785(5)
_cell_angle_gamma                97.355(4)
_cell_formula_units_Z            2
_cell_length_a                   14.021(5)
_cell_length_b                   14.426(5)
_cell_length_c                   14.751(5)
_cell_measurement_reflns_used    926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.038
_cell_measurement_theta_min      2.198
_cell_volume                     2806.0(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11671
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.9114
_exptl_absorpt_correction_T_min  0.8909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         9717
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0512P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                7442
_reflns_number_total             9717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801247t_si_006.cif
_cod_data_source_block           f80617d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306426
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.746247(16) 0.739454(16) 0.728754(15) 0.04709(9) Uani 1 1 d . . .
N1 N 0.7369(3) 0.6869(3) 0.8701(2) 0.0570(9) Uani 1 1 d . . .
N2 N 0.7488(2) 0.7867(3) 0.9050(2) 0.0592(10) Uani 1 1 d . . .
N3 N 0.9093(2) 0.6985(3) 0.7263(3) 0.0560(9) Uani 1 1 d . . .
N4 N 0.8905(3) 0.7121(2) 0.6409(3) 0.0561(9) Uani 1 1 d . . .
N5 N 0.6680(2) 0.7686(3) 0.5915(2) 0.0537(9) Uani 1 1 d . . .
N6 N 0.6509(2) 0.8432(3) 0.6699(2) 0.0531(9) Uani 1 1 d . . .
O1 O 0.7124(2) 0.5602(2) 0.6358(2) 0.0619(8) Uani 1 1 d . . .
O2 O 0.5600(2) 0.7015(2) 0.7567(2) 0.0629(8) Uani 1 1 d . . .
O3 O 0.8525(2) 0.9051(2) 0.7775(2) 0.0721(9) Uani 1 1 d . . .
P1 P 0.72982(12) 0.72960(13) 1.05381(10) 0.0869(5) Uani 1 1 d . . .
P2 P 1.05831(10) 0.65357(11) 0.63238(11) 0.0800(4) Uani 1 1 d . . .
P3 P 0.55021(11) 0.86396(11) 0.52880(9) 0.0714(4) Uani 1 1 d . . .
C1 C 0.7252(3) 0.6446(4) 0.9384(3) 0.0670(13) Uani 1 1 d . . .
C2 C 0.7473(3) 0.8223(4) 1.0005(3) 0.0676(13) Uani 1 1 d . . .
C3 C 0.7095(4) 0.5377(4) 0.9128(4) 0.0733(14) Uani 1 1 d . . .
C4 C 0.7592(5) 0.4811(4) 0.8428(4) 0.0880(17) Uani 1 1 d . . .
H4 H 0.8033 0.5123 0.8121 0.106 Uiso 1 1 calc R . .
C5 C 0.7459(6) 0.3787(6) 0.8163(5) 0.114(2) Uani 1 1 d . . .
H5 H 0.7806 0.3424 0.7685 0.137 Uiso 1 1 calc R . .
C6 C 0.6805(7) 0.3314(6) 0.8620(7) 0.131(3) Uani 1 1 d . . .
H6 H 0.6708 0.2631 0.8460 0.158 Uiso 1 1 calc R . .
C7 C 0.6302(7) 0.3883(7) 0.9318(6) 0.130(3) Uani 1 1 d . . .
H7 H 0.5851 0.3577 0.9622 0.156 Uiso 1 1 calc R . .
C8 C 0.6452(5) 0.4880(6) 0.9570(4) 0.101(2) Uani 1 1 d . . .
H8 H 0.6112 0.5241 1.0055 0.122 Uiso 1 1 calc R . .
C9 C 0.7594(3) 0.9291(5) 1.0483(4) 0.0754(15) Uani 1 1 d . . .
C10 C 0.7616(5) 0.9669(5) 1.1462(4) 0.113(2) Uani 1 1 d . . .
H10 H 0.7539 0.9251 1.1833 0.135 Uiso 1 1 calc R . .
C11 C 0.7757(6) 1.0704(7) 1.1898(6) 0.135(3) Uani 1 1 d . . .
H11 H 0.7763 1.0957 1.2560 0.162 Uiso 1 1 calc R . .
C12 C 0.7882(5) 1.1327(6) 1.1399(6) 0.112(2) Uani 1 1 d . . .
H12 H 0.7988 1.2004 1.1702 0.135 Uiso 1 1 calc R . .
C13 C 0.7850(5) 1.0956(5) 1.0450(6) 0.118(2) Uani 1 1 d . . .
H13 H 0.7920 1.1385 1.0090 0.142 Uiso 1 1 calc R . .
C14 C 0.7718(5) 0.9966(5) 0.9992(5) 0.103(2) Uani 1 1 d . . .
H14 H 0.7712 0.9738 0.9329 0.123 Uiso 1 1 calc R . .
C15 C 0.9936(3) 0.6667(3) 0.7341(3) 0.0624(12) Uani 1 1 d . . .
C16 C 0.9623(3) 0.6917(3) 0.5830(3) 0.0622(12) Uani 1 1 d . . .
C17 C 1.0228(3) 0.6499(4) 0.8232(4) 0.0710(14) Uani 1 1 d . . .
C18 C 0.9799(4) 0.6881(4) 0.9066(4) 0.0848(16) Uani 1 1 d . . .
H18 H 0.9322 0.7275 0.9069 0.102 Uiso 1 1 calc R . .
C19 C 1.0059(5) 0.6696(5) 0.9908(5) 0.110(2) Uani 1 1 d . . .
H19 H 0.9739 0.6939 1.0455 0.132 Uiso 1 1 calc R . .
C20 C 1.0790(7) 0.6155(7) 0.9918(7) 0.148(3) Uani 1 1 d . . .
H20 H 1.0985 0.6046 1.0480 0.178 Uiso 1 1 calc R . .
C21 C 1.1230(7) 0.5775(7) 0.9102(8) 0.163(4) Uani 1 1 d . . .
H21 H 1.1712 0.5389 0.9105 0.196 Uiso 1 1 calc R . .
C22 C 1.0966(5) 0.5959(5) 0.8271(5) 0.123(3) Uani 1 1 d . . .
H22 H 1.1291 0.5715 0.7727 0.147 Uiso 1 1 calc R . .
C23 C 0.9521(4) 0.7018(4) 0.4862(4) 0.0718(14) Uani 1 1 d . . .
C24 C 0.9946(4) 0.6410(5) 0.4109(4) 0.0946(18) Uani 1 1 d . . .
H24 H 1.0293 0.5943 0.4219 0.114 Uiso 1 1 calc R . .
C25 C 0.9862(6) 0.6484(6) 0.3205(5) 0.123(3) Uani 1 1 d . . .
H25 H 1.0159 0.6074 0.2713 0.148 Uiso 1 1 calc R . .
C26 C 0.9350(7) 0.7152(7) 0.3025(5) 0.131(3) Uani 1 1 d . . .
H26 H 0.9304 0.7203 0.2412 0.157 Uiso 1 1 calc R . .
C27 C 0.8897(6) 0.7757(6) 0.3747(5) 0.124(3) Uani 1 1 d . . .
H27 H 0.8532 0.8204 0.3621 0.149 Uiso 1 1 calc R . .
C28 C 0.8994(5) 0.7689(4) 0.4666(4) 0.0926(18) Uani 1 1 d . . .
H28 H 0.8699 0.8102 0.5156 0.111 Uiso 1 1 calc R . .
C29 C 0.6211(3) 0.7700(3) 0.5111(3) 0.0573(11) Uani 1 1 d . . .
C30 C 0.5912(3) 0.9001(3) 0.6500(3) 0.0560(11) Uani 1 1 d . . .
C31 C 0.6313(3) 0.6929(4) 0.4202(3) 0.0625(12) Uani 1 1 d . . .
C32 C 0.6894(4) 0.6227(4) 0.4151(4) 0.0823(16) Uani 1 1 d . . .
H32 H 0.7212 0.6212 0.4709 0.099 Uiso 1 1 calc R . .
C33 C 0.7022(5) 0.5535(4) 0.3288(4) 0.100(2) Uani 1 1 d . . .
H33 H 0.7417 0.5058 0.3263 0.120 Uiso 1 1 calc R . .
C34 C 0.6543(6) 0.5571(5) 0.2461(4) 0.109(2) Uani 1 1 d . . .
H34 H 0.6642 0.5130 0.1873 0.131 Uiso 1 1 calc R . .
C35 C 0.5934(6) 0.6242(6) 0.2502(4) 0.121(3) Uani 1 1 d . . .
H35 H 0.5597 0.6243 0.1950 0.145 Uiso 1 1 calc R . .
C36 C 0.5823(4) 0.6912(5) 0.3360(4) 0.0932(18) Uani 1 1 d . . .
H36 H 0.5408 0.7372 0.3385 0.112 Uiso 1 1 calc R . .
C37 C 0.5609(3) 0.9792(3) 0.7291(3) 0.0581(11) Uani 1 1 d . . .
C38 C 0.5813(4) 0.9848(4) 0.8235(4) 0.0838(17) Uani 1 1 d . . .
H38 H 0.6166 0.9397 0.8371 0.101 Uiso 1 1 calc R . .
C39 C 0.5500(5) 1.0559(4) 0.8965(4) 0.0957(19) Uani 1 1 d . . .
H39 H 0.5650 1.0592 0.9594 0.115 Uiso 1 1 calc R . .
C40 C 0.4969(4) 1.1221(4) 0.8786(5) 0.0880(17) Uani 1 1 d . . .
H40 H 0.4754 1.1700 0.9287 0.106 Uiso 1 1 calc R . .
C41 C 0.4762(5) 1.1172(4) 0.7883(5) 0.0946(19) Uani 1 1 d . . .
H41 H 0.4395 1.1619 0.7760 0.113 Uiso 1 1 calc R . .
C42 C 0.5079(4) 1.0473(4) 0.7124(4) 0.0797(15) Uani 1 1 d . . .
H42 H 0.4934 1.0462 0.6501 0.096 Uiso 1 1 calc R . .
C43 C 0.7809(4) 0.4978(3) 0.5889(4) 0.0765(14) Uani 1 1 d . . .
H43A H 0.8254 0.4883 0.6358 0.092 Uiso 1 1 calc R . .
H43B H 0.8175 0.5273 0.5476 0.092 Uiso 1 1 calc R . .
C44 C 0.7246(5) 0.4036(4) 0.5328(5) 0.127(3) Uani 1 1 d . . .
H44A H 0.7134 0.4016 0.4670 0.152 Uiso 1 1 calc R . .
H44B H 0.7587 0.3495 0.5339 0.152 Uiso 1 1 calc R . .
C45 C 0.6357(5) 0.3963(5) 0.5753(5) 0.127(3) Uani 1 1 d . . .
H45A H 0.6389 0.3609 0.6213 0.152 Uiso 1 1 calc R . .
H45B H 0.5835 0.3623 0.5271 0.152 Uiso 1 1 calc R . .
C46 C 0.6210(4) 0.4998(4) 0.6233(5) 0.0988(19) Uani 1 1 d . . .
H46A H 0.5758 0.5199 0.5844 0.119 Uiso 1 1 calc R . .
H46B H 0.5951 0.5060 0.6848 0.119 Uiso 1 1 calc R . .
C47 C 0.4790(3) 0.6842(4) 0.6887(3) 0.0721(14) Uani 1 1 d . . .
H47A H 0.4558 0.6142 0.6624 0.087 Uiso 1 1 calc R . .
H47B H 0.4970 0.7091 0.6367 0.087 Uiso 1 1 calc R . .
C48 C 0.4038(4) 0.7364(5) 0.7406(4) 0.0899(17) Uani 1 1 d . . .
H48A H 0.3400 0.7016 0.7151 0.108 Uiso 1 1 calc R . .
H48B H 0.4087 0.8028 0.7369 0.108 Uiso 1 1 calc R . .
C49 C 0.4238(4) 0.7378(5) 0.8416(4) 0.102(2) Uani 1 1 d . . .
H49A H 0.4241 0.8036 0.8858 0.123 Uiso 1 1 calc R . .
H49B H 0.3750 0.6930 0.8582 0.123 Uiso 1 1 calc R . .
C50 C 0.5202(4) 0.7061(5) 0.8455(4) 0.0919(18) Uani 1 1 d . . .
H50A H 0.5615 0.7530 0.8981 0.110 Uiso 1 1 calc R . .
H50B H 0.5140 0.6420 0.8549 0.110 Uiso 1 1 calc R . .
C51 C 0.9440(4) 0.9264(4) 0.8355(6) 0.125(3) Uani 1 1 d . . .
H51A H 0.9915 0.8890 0.8006 0.149 Uiso 1 1 calc R . .
H51B H 0.9354 0.9106 0.8943 0.149 Uiso 1 1 calc R . .
C52 C 0.9747(5) 1.0355(5) 0.8561(7) 0.150(3) Uani 1 1 d . . .
H52A H 0.9532 1.0724 0.9169 0.180 Uiso 1 1 calc R . .
H52B H 1.0443 1.0505 0.8580 0.180 Uiso 1 1 calc R . .
C53 C 0.9293(7) 1.0592(6) 0.7787(7) 0.176(4) Uani 1 1 d . . .
H53A H 0.9758 1.0657 0.7328 0.212 Uiso 1 1 calc R . .
H53B H 0.9039 1.1210 0.8028 0.212 Uiso 1 1 calc R . .
C54 C 0.8511(5) 0.9788(5) 0.7333(5) 0.112(2) Uani 1 1 d . . .
H54A H 0.7896 1.0033 0.7400 0.134 Uiso 1 1 calc R . .
H54B H 0.8596 0.9516 0.6656 0.134 Uiso 1 1 calc R . .
O4 O 0.7260(9) 0.1109(12) 0.4621(11) 0.380(7) Uiso 1 1 d D . .
C55 C 0.7502(12) 0.1333(12) 0.5662(11) 0.293(8) Uiso 1 1 d D . .
H55A H 0.7603 0.2035 0.6000 0.351 Uiso 1 1 calc R . .
H55B H 0.7021 0.1001 0.5959 0.351 Uiso 1 1 calc R . .
C56 C 0.8360(12) 0.0928(14) 0.5583(12) 0.343(10) Uiso 1 1 d D . .
H56A H 0.8284 0.0368 0.5819 0.412 Uiso 1 1 calc R . .
H56B H 0.8870 0.1414 0.5985 0.412 Uiso 1 1 calc R . .
C57 C 0.8650(10) 0.0612(13) 0.4612(13) 0.322(9) Uiso 1 1 d D . .
H57A H 0.8867 0.1154 0.4374 0.386 Uiso 1 1 calc R . .
H57B H 0.9117 0.0156 0.4515 0.386 Uiso 1 1 calc R . .
C58 C 0.7721(13) 0.0162(11) 0.4275(12) 0.327(9) Uiso 1 1 d D . .
H58A H 0.7484 -0.0323 0.4578 0.393 Uiso 1 1 calc R . .
H58B H 0.7652 -0.0131 0.3585 0.393 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
N1 Sm1 N3 85.05(12) . . ?
N1 Sm1 N4 116.63(12) . . ?
N3 Sm1 N4 32.31(11) . . ?
N1 Sm1 N5 150.55(12) . . ?
N3 Sm1 N5 121.54(12) . . ?
N4 Sm1 N5 89.24(12) . . ?
N1 Sm1 N6 131.60(12) . . ?
N3 Sm1 N6 139.36(12) . . ?
N4 Sm1 N6 110.78(12) . . ?
N5 Sm1 N6 32.36(11) . . ?
N1 Sm1 N2 32.11(12) . . ?
N3 Sm1 N2 92.97(12) . . ?
N4 Sm1 N2 123.19(12) . . ?
N5 Sm1 N2 141.62(12) . . ?
N6 Sm1 N2 110.13(12) . . ?
N1 Sm1 O1 85.78(12) . . ?
N3 Sm1 O1 80.24(11) . . ?
N4 Sm1 O1 77.27(11) . . ?
N5 Sm1 O1 86.68(11) . . ?
N6 Sm1 O1 114.32(11) . . ?
N2 Sm1 O1 117.81(12) . . ?
N1 Sm1 O3 106.92(12) . . ?
N3 Sm1 O3 75.99(11) . . ?
N4 Sm1 O3 74.48(11) . . ?
N5 Sm1 O3 92.85(11) . . ?
N6 Sm1 O3 76.37(11) . . ?
N2 Sm1 O3 78.79(12) . . ?
O1 Sm1 O3 151.75(11) . . ?
N1 Sm1 O2 72.27(10) . . ?
N3 Sm1 O2 150.67(12) . . ?
N4 Sm1 O2 154.48(11) . . ?
N5 Sm1 O2 78.38(11) . . ?
N6 Sm1 O2 69.20(11) . . ?
N2 Sm1 O2 77.77(10) . . ?
O1 Sm1 O2 79.78(10) . . ?
O3 Sm1 O2 127.80(10) . . ?
C1 N1 N2 112.6(4) . . ?
C1 N1 Sm1 171.1(3) . . ?
N2 N1 Sm1 75.7(2) . . ?
C2 N2 N1 113.9(4) . . ?
C2 N2 Sm1 173.4(3) . . ?
N1 N2 Sm1 72.2(2) . . ?
C15 N3 N4 113.8(4) . . ?
C15 N3 Sm1 170.3(3) . . ?
N4 N3 Sm1 74.4(2) . . ?
C16 N4 N3 112.2(4) . . ?
C16 N4 Sm1 172.9(3) . . ?
N3 N4 Sm1 73.3(2) . . ?
C29 N5 N6 112.3(3) . . ?
C29 N5 Sm1 171.5(3) . . ?
N6 N5 Sm1 74.1(2) . . ?
C30 N6 N5 113.2(3) . . ?
C30 N6 Sm1 170.9(3) . . ?
N5 N6 Sm1 73.5(2) . . ?
C46 O1 C43 107.4(4) . . ?
C46 O1 Sm1 125.3(3) . . ?
C43 O1 Sm1 127.2(3) . . ?
C50 O2 C47 105.7(4) . . ?
C50 O2 Sm1 126.6(3) . . ?
C47 O2 Sm1 127.3(3) . . ?
C54 O3 C51 107.6(4) . . ?
C54 O3 Sm1 126.5(3) . . ?
C51 O3 Sm1 123.4(3) . . ?
C2 P1 C1 87.2(2) . . ?
C16 P2 C15 87.0(2) . . ?
C29 P3 C30 86.7(2) . . ?
N1 C1 C3 119.6(4) . . ?
N1 C1 P1 113.5(4) . . ?
C3 C1 P1 126.9(4) . . ?
N2 C2 C9 119.9(5) . . ?
N2 C2 P1 112.8(4) . . ?
C9 C2 P1 127.3(4) . . ?
C4 C3 C8 116.7(6) . . ?
C4 C3 C1 120.9(5) . . ?
C8 C3 C1 122.5(6) . . ?
C3 C4 C5 122.4(6) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C6 C5 C4 119.2(8) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C7 C6 C5 118.3(8) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C8 C7 C6 121.3(8) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C3 122.1(7) . . ?
C7 C8 H8 119.0 . . ?
C3 C8 H8 119.0 . . ?
C10 C9 C14 116.4(6) . . ?
C10 C9 C2 120.8(6) . . ?
C14 C9 C2 122.8(5) . . ?
C9 C10 C11 119.1(7) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 122.5(7) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C13 118.2(8) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C12 C13 C14 121.8(8) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C9 122.0(6) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
N3 C15 C17 119.1(4) . . ?
N3 C15 P2 113.0(4) . . ?
C17 C15 P2 127.8(4) . . ?
N4 C16 C23 118.7(4) . . ?
N4 C16 P2 114.0(4) . . ?
C23 C16 P2 127.2(4) . . ?
C18 C17 C22 117.1(5) . . ?
C18 C17 C15 122.0(4) . . ?
C22 C17 C15 120.8(6) . . ?
C17 C18 C19 121.9(6) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 119.3(7) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C21 C20 C19 119.8(8) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.5(7) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 121.3(7) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C28 C23 C24 117.6(5) . . ?
C28 C23 C16 122.4(5) . . ?
C24 C23 C16 120.0(5) . . ?
C25 C24 C23 121.3(7) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 120.4(7) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.3(7) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 119.1(7) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C23 C28 C27 121.2(6) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
N5 C29 C31 118.8(4) . . ?
N5 C29 P3 114.0(3) . . ?
C31 C29 P3 127.2(3) . . ?
N6 C30 C37 119.0(4) . . ?
N6 C30 P3 113.7(3) . . ?
C37 C30 P3 127.1(3) . . ?
C32 C31 C36 117.9(5) . . ?
C32 C31 C29 121.9(4) . . ?
C36 C31 C29 120.2(5) . . ?
C31 C32 C33 121.5(5) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C34 118.4(6) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
C35 C34 C33 120.9(6) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.3(6) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C31 121.9(6) . . ?
C35 C36 H36 119.0 . . ?
C31 C36 H36 119.0 . . ?
C42 C37 C38 117.6(4) . . ?
C42 C37 C30 121.7(4) . . ?
C38 C37 C30 120.7(4) . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 120.9(5) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C41 C40 C39 119.1(5) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 121.7(5) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C37 C42 C41 120.1(5) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
O1 C43 C44 106.5(4) . . ?
O1 C43 H43A 110.4 . . ?
C44 C43 H43A 110.4 . . ?
O1 C43 H43B 110.4 . . ?
C44 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C45 C44 C43 106.8(5) . . ?
C45 C44 H44A 110.4 . . ?
C43 C44 H44A 110.4 . . ?
C45 C44 H44B 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C44 C45 C46 104.9(6) . . ?
C44 C45 H45A 110.8 . . ?
C46 C45 H45A 110.8 . . ?
C44 C45 H45B 110.8 . . ?
C46 C45 H45B 110.8 . . ?
H45A C45 H45B 108.8 . . ?
O1 C46 C45 107.7(5) . . ?
O1 C46 H46A 110.2 . . ?
C45 C46 H46A 110.2 . . ?
O1 C46 H46B 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
O2 C47 C48 106.7(4) . . ?
O2 C47 H47A 110.4 . . ?
C48 C47 H47A 110.4 . . ?
O2 C47 H47B 110.4 . . ?
C48 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
C47 C48 C49 103.8(4) . . ?
C47 C48 H48A 111.0 . . ?
C49 C48 H48A 111.0 . . ?
C47 C48 H48B 111.0 . . ?
C49 C48 H48B 111.0 . . ?
H48A C48 H48B 109.0 . . ?
C50 C49 C48 106.0(4) . . ?
C50 C49 H49A 110.5 . . ?
C48 C49 H49A 110.5 . . ?
C50 C49 H49B 110.5 . . ?
C48 C49 H49B 110.5 . . ?
H49A C49 H49B 108.7 . . ?
O2 C50 C49 107.1(4) . . ?
O2 C50 H50A 110.3 . . ?
C49 C50 H50A 110.3 . . ?
O2 C50 H50B 110.3 . . ?
C49 C50 H50B 110.3 . . ?
H50A C50 H50B 108.5 . . ?
O3 C51 C52 104.5(5) . . ?
O3 C51 H51A 110.9 . . ?
C52 C51 H51A 110.9 . . ?
O3 C51 H51B 110.9 . . ?
C52 C51 H51B 110.9 . . ?
H51A C51 H51B 108.9 . . ?
C53 C52 C51 105.3(6) . . ?
C53 C52 H52A 110.7 . . ?
C51 C52 H52A 110.7 . . ?
C53 C52 H52B 110.7 . . ?
C51 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?
C52 C53 C54 107.2(6) . . ?
C52 C53 H53A 110.3 . . ?
C54 C53 H53A 110.3 . . ?
C52 C53 H53B 110.3 . . ?
C54 C53 H53B 110.3 . . ?
H53A C53 H53B 108.5 . . ?
O3 C54 C53 108.8(6) . . ?
O3 C54 H54A 109.9 . . ?
C53 C54 H54A 109.9 . . ?
O3 C54 H54B 109.9 . . ?
C53 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
C55 O4 C58 97.6(11) . . ?
C56 C55 O4 96.9(11) . . ?
C56 C55 H55A 112.4 . . ?
O4 C55 H55A 112.4 . . ?
C56 C55 H55B 112.4 . . ?
O4 C55 H55B 112.4 . . ?
H55A C55 H55B 109.9 . . ?
C55 C56 C57 113.3(12) . . ?
C55 C56 H56A 108.9 . . ?
C57 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
C57 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C58 C57 C56 90.8(13) . . ?
C58 C57 H57A 113.5 . . ?
C56 C57 H57A 113.5 . . ?
C58 C57 H57B 113.5 . . ?
C56 C57 H57B 113.5 . . ?
H57A C57 H57B 110.8 . . ?
C57 C58 O4 95.3(11) . . ?
C57 C58 H58A 112.7 . . ?
O4 C58 H58A 112.7 . . ?
C57 C58 H58B 112.7 . . ?
O4 C58 H58B 112.7 . . ?
H58A C58 H58B 110.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 N1 2.431(3) . ?
Sm1 N3 2.432(3) . ?
Sm1 N4 2.445(4) . ?
Sm1 N5 2.447(3) . ?
Sm1 N6 2.454(3) . ?
Sm1 N2 2.473(4) . ?
Sm1 O1 2.498(3) . ?
Sm1 O3 2.531(3) . ?
Sm1 O2 2.670(3) . ?
N1 C1 1.334(5) . ?
N1 N2 1.357(5) . ?
N2 C2 1.344(5) . ?
N3 C15 1.335(5) . ?
N3 N4 1.357(5) . ?
N4 C16 1.343(5) . ?
N5 C29 1.345(5) . ?
N5 N6 1.365(5) . ?
N6 C30 1.330(5) . ?
O1 C46 1.428(6) . ?
O1 C43 1.445(5) . ?
O2 C50 1.426(5) . ?
O2 C47 1.436(5) . ?
O3 C54 1.410(6) . ?
O3 C51 1.463(6) . ?
P1 C2 1.745(6) . ?
P1 C1 1.757(5) . ?
P2 C16 1.738(5) . ?
P2 C15 1.751(5) . ?
P3 C29 1.742(5) . ?
P3 C30 1.756(4) . ?
C1 C3 1.455(7) . ?
C2 C9 1.467(7) . ?
C3 C4 1.373(7) . ?
C3 C8 1.383(8) . ?
C4 C5 1.392(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.355(10) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.374(7) . ?
C9 C14 1.380(8) . ?
C10 C11 1.416(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.326(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.332(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.364(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C17 1.464(7) . ?
C16 C23 1.484(7) . ?
C17 C18 1.374(7) . ?
C17 C22 1.383(7) . ?
C18 C19 1.396(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.368(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.361(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.381(7) . ?
C23 C24 1.390(7) . ?
C24 C25 1.373(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.356(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C31 1.479(6) . ?
C30 C37 1.475(6) . ?
C31 C32 1.366(7) . ?
C31 C36 1.392(6) . ?
C32 C33 1.387(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.393(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.360(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.362(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.380(6) . ?
C37 C38 1.388(6) . ?
C38 C39 1.367(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.365(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.331(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.384(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.464(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.419(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.486(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.470(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.501(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.486(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.508(9) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.442(9) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.465(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
O4 C55 1.486(13) . ?
O4 C58 1.536(14) . ?
C55 C56 1.396(14) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.451(14) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.382(15) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
