#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:08:36 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180413 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/82/7208216.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_7208216
loop_
_publ_author_name
'Yan, Xuhuan'
'Yan, Zhenzhong'
'Zhang, Ye'
'Liu, Weisheng'
'Tang, Yu'
'Tan, Minyu'
_publ_section_title
;
 Anions make the difference: conversion from zero- to one-dimensional
 structures and luminescent properties of lanthanide-based complexes
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4989
_journal_paper_doi               10.1039/c2ce25210d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C84 H92 N14 O28 Sm2'
_chemical_formula_weight         2046.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.880(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.6358(13)
_cell_length_b                   14.0938(11)
_cell_length_c                   19.7424(17)
_cell_measurement_temperature    294(2)
_cell_volume                     4529.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27307
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.9224
_exptl_absorpt_correction_T_min  0.5778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00059(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         10212
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0352
_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)+(0.0357P)²+1.8146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                7889
_reflns_number_total             10212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25210d.txt
_cod_data_source_block           666992
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7208216
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O13 O 0.33586(13) 0.91172(15) 0.46923(13) 0.0544(6) Uani 1 1 d .
C50 C -0.0204(4) 0.9540(4) 0.3146(4) 0.123(2) Uani 1 1 d .
H50 H -0.0647 0.9210 0.2887 0.148 Uiso 1 1 calc R
C52 C 0.0469(4) 0.9727(4) 0.2869(3) 0.1084(18) Uani 1 1 d .
H52 H 0.0487 0.9506 0.2428 0.130 Uiso 1 1 calc R
C51 C -0.0229(3) 0.9831(4) 0.3794(4) 0.122(2) Uani 1 1 d .
H51 H -0.0681 0.9687 0.3985 0.147 Uiso 1 1 calc R
C39 C 0.53179(18) 0.9298(2) 0.41378(17) 0.0499(8) Uani 1 1 d .
H39 H 0.5801 0.8956 0.4163 0.060 Uiso 1 1 calc R
C33 C 0.0422(2) 1.0343(3) 0.4172(3) 0.0889(14) Uani 1 1 d .
H33 H 0.0406 1.0542 0.4618 0.107 Uiso 1 1 calc R
C22 C 0.1116(3) 1.0239(3) 0.3236(3) 0.0790(12) Uani 1 1 d .
H22 H 0.1568 1.0369 0.3042 0.095 Uiso 1 1 calc R
C20 C 0.17742(18) 1.1187(2) 0.42815(19) 0.0534(8) Uani 1 1 d .
H20A H 0.1778 1.1782 0.4035 0.064 Uiso 1 1 calc R
H20B H 0.1668 1.1327 0.4736 0.064 Uiso 1 1 calc R
C21 C 0.1096(2) 1.0561(3) 0.3893(2) 0.0585(9) Uani 1 1 d .
C25 C 0.47131(18) 0.8945(2) 0.44469(17) 0.0473(8) Uani 1 1 d .
H25 H 0.4790 0.8370 0.4682 0.057 Uiso 1 1 calc R
C18 C 0.31092(17) 1.0909(2) 0.39631(15) 0.0390(7) Uani 1 1 d .
C17 C 0.38704(16) 1.0321(2) 0.40525(15) 0.0384(6) Uani 1 1 d .
N6 N 0.25752(15) 1.0734(2) 0.43573(14) 0.0497(7) Uani 1 1 d .
H6 H 0.2710 1.0322 0.4683 0.060 Uiso 1 1 calc R
C24 C 0.39857(17) 0.9448(2) 0.44077(16) 0.0417(7) Uani 1 1 d .
O10 O 0.29895(12) 1.15576(16) 0.35265(12) 0.0523(6) Uani 1 1 d .
Sm1 Sm 0.725666(8) 0.724199(11) 0.731078(8) 0.03698(7) Uani 1 1 d .
N3 N 0.79428(15) 0.5738(2) 0.65761(17) 0.0542(7) Uani 1 1 d .
O6 O 0.77243(14) 0.65145(18) 0.62791(12) 0.0585(6) Uani 1 1 d .
O2 O 0.63183(15) 0.82627(19) 0.78286(13) 0.0611(6) Uani 1 1 d .
O7 O 0.77980(15) 0.56236(17) 0.71758(14) 0.0616(6) Uani 1 1 d .
O5 O 0.67438(13) 0.61126(19) 0.81142(13) 0.0613(7) Uani 1 1 d .
O4 O 0.79410(14) 0.6703(2) 0.85138(12) 0.0661(7) Uani 1 1 d .
O1 O 0.75641(16) 0.87633(19) 0.79827(16) 0.0752(8) Uani 1 1 d .
O3 O 0.6632(2) 0.9657(2) 0.82776(19) 0.0997(11) Uani 1 1 d .
O8 O 0.82779(18) 0.5120(2) 0.63004(16) 0.0844(9) Uani 1 1 d .
N1 N 0.6830(2) 0.8918(2) 0.80410(16) 0.0636(8) Uani 1 1 d .
N2 N 0.73872(18) 0.6108(2) 0.85838(15) 0.0583(8) Uani 1 1 d .
O9 O 0.74798(19) 0.5557(3) 0.90662(15) 0.0943(10) Uani 1 1 d .
N5 N 0.26152(18) 0.70305(19) 0.54770(15) 0.0517(7) Uani 1 1 d .
N7 N 0.46761(15) 0.6412(2) 0.65917(14) 0.0583(8) Uani 1 1 d .
H7 H 0.4210 0.6304 0.6321 0.070 Uiso 1 1 calc R
C5 C 0.40207(19) 0.7067(3) 0.74930(17) 0.0490(8) Uani 1 1 d .
C3 C 0.2801(2) 0.7274(3) 0.7951(2) 0.0730(12) Uani 1 1 d .
H3 H 0.2394 0.7018 0.8157 0.088 Uiso 1 1 calc R
C4 C 0.3408(2) 0.6687(3) 0.77909(18) 0.0564(9) Uani 1 1 d .
H4 H 0.3402 0.6041 0.7883 0.068 Uiso 1 1 calc R
C6 C 0.46934(19) 0.6445(3) 0.73332(18) 0.0604(10) Uani 1 1 d .
H6A H 0.5221 0.6686 0.7574 0.072 Uiso 1 1 calc R
H6B H 0.4631 0.5808 0.7501 0.072 Uiso 1 1 calc R
C2 C 0.2798(3) 0.8226(4) 0.7809(2) 0.0767(12) Uani 1 1 d .
H2 H 0.2388 0.8614 0.7915 0.092 Uiso 1 1 calc R
C1 C 0.3393(3) 0.8598(3) 0.7514(2) 0.0756(11) Uani 1 1 d .
H1 H 0.3389 0.9243 0.7414 0.091 Uiso 1 1 calc R
C9 C 0.0857(4) 0.5953(4) 0.5906(3) 0.119(2) Uani 1 1 d .
H9 H 0.1180 0.5484 0.6160 0.143 Uiso 1 1 calc R
C10 C 0.1221(3) 0.6785(4) 0.5761(2) 0.0798(13) Uani 1 1 d .
C11 C 0.2122(3) 0.6951(3) 0.6005(2) 0.0793(13) Uani 1 1 d .
H11A H 0.2193 0.7529 0.6277 0.095 Uiso 1 1 calc R
H11B H 0.2343 0.6434 0.6313 0.095 Uiso 1 1 calc R
C8 C 0.0705(3) 0.7451(4) 0.5387(3) 0.1030(18) Uani 1 1 d .
H8A H 0.0923 0.8028 0.5285 0.124 Uiso 1 1 calc R
O11 O 0.60018(12) 0.67276(17) 0.66692(11) 0.0508(5) Uani 1 1 d .
O12 O 0.86751(13) 0.75757(17) 0.74093(14) 0.0569(6) Uani 1 1 d .
C14 C 0.53118(17) 0.6532(2) 0.63047(15) 0.0403(7) Uani 1 1 d .
C15 C 0.5216(2) 0.6450(2) 0.55395(16) 0.0498(8) Uani 1 1 d .
C16 C 0.5878(2) 0.6740(3) 0.52550(19) 0.0616(9) Uani 1 1 d .
H16 H 0.6348 0.6975 0.5544 0.074 Uiso 1 1 calc R
N4 N 1.00022(16) 0.7911(2) 0.78420(19) 0.0645(9) Uani 1 1 d .
C30 C 0.9229(2) 0.7808(3) 0.7889(3) 0.0715(11) Uani 1 1 d .
H30 H 0.9095 0.7921 0.8317 0.086 Uiso 1 1 calc R
C36 C -0.0135(4) 0.7287(5) 0.5156(4) 0.127(2) Uani 1 1 d .
H36 H -0.0463 0.7740 0.4888 0.153 Uiso 1 1 calc R
C37 C -0.0471(4) 0.6461(7) 0.5324(5) 0.147(4) Uani 1 1 d .
H37 H -0.1033 0.6356 0.5194 0.177 Uiso 1 1 calc R
C38 C 0.0030(5) 0.5798(6) 0.5684(5) 0.153(3) Uani 1 1 d .
H38 H -0.0192 0.5222 0.5785 0.184 Uiso 1 1 calc R
C41 C 0.4518(3) 0.6092(3) 0.5090(2) 0.0697(12) Uani 1 1 d .
C43 C 0.5171(5) 0.6337(4) 0.4119(3) 0.111(2) Uani 1 1 d .
H43 H 0.5156 0.6299 0.3646 0.134 Uiso 1 1 calc R
C42 C 0.4510(4) 0.6041(4) 0.4377(2) 0.101(2) Uani 1 1 d .
H42 H 0.4049 0.5803 0.4076 0.122 Uiso 1 1 calc R
C44 C 0.5846(4) 0.6685(3) 0.4552(2) 0.0893(15) Uani 1 1 d .
H44 H 0.6292 0.6889 0.4373 0.107 Uiso 1 1 calc R
O14 O 0.38911(15) 0.5798(2) 0.53791(16) 0.0933(11) Uani 1 1 d .
C46 C 0.3091(3) 0.5620(5) 0.4982(4) 0.176(4) Uani 1 1 d D
H46A H 0.3132 0.5575 0.4500 0.211 Uiso 1 1 calc R
H46B H 0.2917 0.5003 0.5117 0.211 Uiso 1 1 calc R
C47 C 0.2515(2) 0.6225(3) 0.5024(3) 0.107(2) Uani 1 1 d D
H47A H 0.2064 0.5859 0.5132 0.128 Uiso 1 1 calc R
H47B H 0.2324 0.6472 0.4560 0.128 Uiso 1 1 calc R
C48 C 0.2589(2) 0.7942(3) 0.5136(2) 0.0600(10) Uani 1 1 d .
H48A H 0.2414 0.8426 0.5424 0.072 Uiso 1 1 calc R
H48B H 0.2194 0.7921 0.4700 0.072 Uiso 1 1 calc R
C54 C 0.3427(2) 0.8194(2) 0.5004(2) 0.0562(9) Uani 1 1 d .
H54A H 0.3831 0.8201 0.5435 0.067 Uiso 1 1 calc R
H54B H 0.3596 0.7733 0.4696 0.067 Uiso 1 1 calc R
C55 C 0.4003(2) 0.8027(3) 0.7361(2) 0.0680(11) Uani 1 1 d .
H55 H 0.4413 0.8296 0.7165 0.082 Uiso 1 1 calc R
C56 C 1.0282(3) 0.7754(4) 0.7218(3) 0.0906(15) Uani 1 1 d .
H56A H 1.0621 0.7198 0.7266 0.136 Uiso 1 1 calc R
H56B H 1.0594 0.8293 0.7123 0.136 Uiso 1 1 calc R
H56C H 0.9818 0.7667 0.6844 0.136 Uiso 1 1 calc R
C57 C 1.0620(3) 0.8162(5) 0.8454(3) 0.129(2) Uani 1 1 d .
H57A H 1.0354 0.8407 0.8805 0.193 Uiso 1 1 calc R
H57B H 1.0981 0.8637 0.8334 0.193 Uiso 1 1 calc R
H57C H 1.0933 0.7609 0.8626 0.193 Uiso 1 1 calc R
C58 C 0.45015(18) 1.0654(2) 0.37495(16) 0.0457(7) Uani 1 1 d .
H58 H 0.4437 1.1229 0.3514 0.055 Uiso 1 1 calc R
C59 C 0.52195(19) 1.0149(3) 0.37920(17) 0.0521(8) Uani 1 1 d .
H59 H 0.5635 1.0383 0.3587 0.063 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'
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
C24 O13 C54 119.1(2) . .
C51 C50 C52 120.5(6) . .
C51 C50 H50 119.8 . .
C52 C50 H50 119.8 . .
C50 C52 C22 120.5(6) . .
C50 C52 H52 119.8 . .
C22 C52 H52 119.8 . .
C50 C51 C33 119.6(5) . .
C50 C51 H51 120.2 . .
C33 C51 H51 120.2 . .
C59 C39 C25 121.0(3) . .
C59 C39 H39 119.5 . .
C25 C39 H39 119.5 . .
C21 C33 C51 120.7(5) . .
C21 C33 H33 119.6 . .
C51 C33 H33 119.6 . .
C52 C22 C21 120.1(5) . .
C52 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
N6 C20 C21 111.6(3) . .
N6 C20 H20A 109.3 . .
C21 C20 H20A 109.3 . .
N6 C20 H20B 109.3 . .
C21 C20 H20B 109.3 . .
H20A C20 H20B 108.0 . .
C22 C21 C33 118.6(4) . .
C22 C21 C20 120.7(3) . .
C33 C21 C20 120.6(4) . .
C39 C25 C24 119.9(3) . .
C39 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
O10 C18 N6 121.0(3) . .
O10 C18 C17 120.1(3) . .
N6 C18 C17 118.9(3) . .
C58 C17 C24 118.1(3) . .
C58 C17 C18 117.2(3) . .
C24 C17 C18 124.7(2) . .
C18 N6 C20 124.7(3) . .
C18 N6 H6 117.6 . .
C20 N6 H6 117.6 . .
O13 C24 C25 122.2(3) . .
O13 C24 C17 117.8(2) . .
C25 C24 C17 120.0(3) . .
C18 O10 Sm1 178.8(2) . 3_676
O11 Sm1 O10 80.42(8) . 3_676
O11 Sm1 O12 150.76(8) . .
O10 Sm1 O12 86.63(8) 3_676 .
O11 Sm1 O7 87.70(9) . .
O10 Sm1 O7 126.98(8) 3_676 .
O12 Sm1 O7 79.32(8) . .
O11 Sm1 O2 80.52(8) . .
O10 Sm1 O2 80.75(8) 3_676 .
O12 Sm1 O2 123.23(9) . .
O7 Sm1 O2 147.66(8) . .
O11 Sm1 O5 76.30(8) . .
O10 Sm1 O5 150.35(7) 3_676 .
O12 Sm1 O5 122.26(8) . .
O7 Sm1 O5 70.41(8) . .
O2 Sm1 O5 77.54(9) . .
O11 Sm1 O1 127.97(8) . .
O10 Sm1 O1 75.15(9) 3_676 .
O12 Sm1 O1 72.39(9) . .
O7 Sm1 O1 143.02(9) . .
O2 Sm1 O1 50.85(8) . .
O5 Sm1 O1 105.37(10) . .
O11 Sm1 O4 126.75(8) . .
O10 Sm1 O4 149.20(9) 3_676 .
O12 Sm1 O4 74.63(8) . .
O7 Sm1 O4 73.89(9) . .
O2 Sm1 O4 89.25(9) . .
O5 Sm1 O4 50.50(8) . .
O1 Sm1 O4 75.97(9) . .
O11 Sm1 O6 79.98(7) . .
O10 Sm1 O6 76.32(8) 3_676 .
O12 Sm1 O6 71.49(8) . .
O7 Sm1 O6 50.70(8) . .
O2 Sm1 O6 151.98(8) . .
O5 Sm1 O6 116.70(9) . .
O1 Sm1 O6 134.70(9) . .
O4 Sm1 O6 118.59(8) . .
O8 N3 O6 121.8(3) . .
O8 N3 O7 121.2(3) . .
O6 N3 O7 117.0(3) . .
N3 O6 Sm1 94.84(19) . .
N1 O2 Sm1 97.00(18) . .
N3 O7 Sm1 97.27(19) . .
N2 O5 Sm1 96.86(18) . .
N2 O4 Sm1 95.95(18) . .
N1 O1 Sm1 95.7(2) . .
O3 N1 O2 122.4(3) . .
O3 N1 O1 121.7(4) . .
O2 N1 O1 116.0(3) . .
O9 N2 O5 122.0(3) . .
O9 N2 O4 121.9(3) . .
O5 N2 O4 116.1(3) . .
C47 N5 C48 115.1(4) . .
C47 N5 C11 112.0(3) . .
C48 N5 C11 115.7(3) . .
C14 N7 C6 125.4(3) . .
C14 N7 H7 117.3 . .
C6 N7 H7 117.3 . .
C55 C5 C4 118.1(3) . .
C55 C5 C6 121.3(3) . .
C4 C5 C6 120.6(3) . .
C2 C3 C4 120.5(4) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 120.0(4) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
N7 C6 C5 111.5(3) . .
N7 C6 H6A 109.3 . .
C5 C6 H6A 109.3 . .
N7 C6 H6B 109.3 . .
C5 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
C1 C2 C3 119.7(4) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C2 C1 C55 120.4(4) . .
C2 C1 H1 119.8 . .
C55 C1 H1 119.8 . .
C38 C9 C10 121.6(7) . .
C38 C9 H9 119.2 . .
C10 C9 H9 119.2 . .
C9 C10 C8 116.1(5) . .
C9 C10 C11 121.3(5) . .
C8 C10 C11 122.6(4) . .
N5 C11 C10 117.1(3) . .
N5 C11 H11A 108.0 . .
C10 C11 H11A 108.0 . .
N5 C11 H11B 108.0 . .
C10 C11 H11B 108.0 . .
H11A C11 H11B 107.3 . .
C10 C8 C36 122.2(6) . .
C10 C8 H8A 118.9 . .
C36 C8 H8A 118.9 . .
C14 O11 Sm1 174.4(2) . .
C30 O12 Sm1 134.0(3) . .
O11 C14 N7 120.4(3) . .
O11 C14 C15 119.6(3) . .
N7 C14 C15 120.1(3) . .
C16 C15 C41 118.0(3) . .
C16 C15 C14 117.1(3) . .
C41 C15 C14 124.9(3) . .
C44 C16 C15 121.2(4) . .
C44 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C30 N4 C56 122.9(4) . .
C30 N4 C57 120.0(4) . .
C56 N4 C57 117.1(4) . .
O12 C30 N4 124.5(4) . .
O12 C30 H30 117.8 . .
N4 C30 H30 117.8 . .
C37 C36 C8 119.6(7) . .
C37 C36 H36 120.2 . .
C8 C36 H36 120.2 . .
C38 C37 C36 118.7(7) . .
C38 C37 H37 120.6 . .
C36 C37 H37 120.6 . .
C37 C38 C9 121.7(7) . .
C37 C38 H38 119.2 . .
C9 C38 H38 119.2 . .
O14 C41 C15 116.9(3) . .
O14 C41 C42 123.9(4) . .
C15 C41 C42 119.2(5) . .
C44 C43 C42 120.0(5) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C42 C41 121.0(5) . .
C43 C42 H42 119.5 . .
C41 C42 H42 119.5 . .
C43 C44 C16 120.6(5) . .
C43 C44 H44 119.7 . .
C16 C44 H44 119.7 . .
C41 O14 C46 122.5(5) . .
C47 C46 O14 118.0(4) . .
C47 C46 H46A 107.8 . .
O14 C46 H46A 107.8 . .
C47 C46 H46B 107.8 . .
O14 C46 H46B 107.8 . .
H46A C46 H46B 107.1 . .
C46 C47 N5 124.5(4) . .
C46 C47 H47A 106.2 . .
N5 C47 H47A 106.2 . .
C46 C47 H47B 106.2 . .
N5 C47 H47B 106.2 . .
H47A C47 H47B 106.4 . .
N5 C48 C54 110.4(3) . .
N5 C48 H48A 109.6 . .
C54 C48 H48A 109.6 . .
N5 C48 H48B 109.6 . .
C54 C48 H48B 109.6 . .
H48A C48 H48B 108.1 . .
O13 C54 C48 107.0(3) . .
O13 C54 H54A 110.3 . .
C48 C54 H54A 110.3 . .
O13 C54 H54B 110.3 . .
C48 C54 H54B 110.3 . .
H54A C54 H54B 108.6 . .
C1 C55 C5 121.4(4) . .
C1 C55 H55 119.3 . .
C5 C55 H55 119.3 . .
N4 C56 H56A 109.5 . .
N4 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
N4 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N4 C57 H57A 109.5 . .
N4 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
N4 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C59 C58 C17 121.3(3) . .
C59 C58 H58 119.3 . .
C17 C58 H58 119.3 . .
C39 C59 C58 119.6(3) . .
C39 C59 H59 120.2 . .
C58 C59 H59 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O13 C24 1.365(3) .
O13 C54 1.434(4) .
C50 C51 1.353(8) .
C50 C52 1.368(8) .
C50 H50 0.9300 .
C52 C22 1.373(6) .
C52 H52 0.9300 .
C51 C33 1.385(7) .
C51 H51 0.9300 .
C39 C59 1.372(5) .
C39 C25 1.373(4) .
C39 H39 0.9300 .
C33 C21 1.382(5) .
C33 H33 0.9300 .
C22 C21 1.381(6) .
C22 H22 0.9300 .
C20 N6 1.457(4) .
C20 C21 1.510(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C25 C24 1.391(4) .
C25 H25 0.9300 .
C18 O10 1.244(3) .
C18 N6 1.319(4) .
C18 C17 1.494(4) .
C17 C58 1.392(4) .
C17 C24 1.409(4) .
N6 H6 0.8600 .
O10 Sm1 2.342(2) 3_676
Sm1 O11 2.324(2) .
Sm1 O10 2.342(2) 3_676
Sm1 O12 2.375(2) .
Sm1 O7 2.487(2) .
Sm1 O2 2.492(2) .
Sm1 O5 2.517(2) .
Sm1 O1 2.518(3) .
Sm1 O4 2.530(2) .
Sm1 O6 2.541(2) .
N3 O8 1.221(3) .
N3 O6 1.260(4) .
N3 O7 1.266(4) .
O2 N1 1.267(4) .
O5 N2 1.264(4) .
O4 N2 1.274(4) .
O1 N1 1.269(4) .
O3 N1 1.215(4) .
N2 O9 1.214(4) .
N5 C47 1.434(5) .
N5 C48 1.447(4) .
N5 C11 1.458(5) .
N7 C14 1.309(4) .
N7 C6 1.459(4) .
N7 H7 0.8600 .
C5 C55 1.378(5) .
C5 C4 1.385(4) .
C5 C6 1.505(5) .
C3 C2 1.370(6) .
C3 C4 1.391(5) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C2 C1 1.354(6) .
C2 H2 0.9300 .
C1 C55 1.377(6) .
C1 H1 0.9300 .
C9 C38 1.374(9) .
C9 C10 1.376(6) .
C9 H9 0.9300 .
C10 C8 1.379(7) .
C10 C11 1.496(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C8 C36 1.396(8) .
C8 H8A 0.9300 .
O11 C14 1.254(3) .
O12 C30 1.222(5) .
C14 C15 1.491(4) .
C15 C16 1.397(5) .
C15 C41 1.402(5) .
C16 C44 1.380(5) .
C16 H16 0.9300 .
N4 C30 1.317(5) .
N4 C56 1.420(6) .
N4 C57 1.460(6) .
C30 H30 0.9300 .
C36 C37 1.362(9) .
C36 H36 0.9300 .
C37 C38 1.353(11) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C41 O14 1.353(5) .
C41 C42 1.407(6) .
C43 C44 1.355(8) .
C43 C42 1.367(8) .
C43 H43 0.9300 .
C42 H42 0.9300 .
C44 H44 0.9300 .
O14 C46 1.420(5) .
C46 C47 1.298(6) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C54 1.512(4) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 H55 0.9300 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 C59 1.378(4) .
C58 H58 0.9300 .
C59 H59 0.9300 .
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
C51 C50 C52 C22 -2.1(9) . .
C52 C50 C51 C33 1.7(10) . .
C50 C51 C33 C21 0.1(9) . .
C50 C52 C22 C21 0.7(8) . .
C52 C22 C21 C33 1.1(6) . .
C52 C22 C21 C20 -175.4(4) . .
C51 C33 C21 C22 -1.5(7) . .
C51 C33 C21 C20 175.0(4) . .
N6 C20 C21 C22 -57.2(5) . .
N6 C20 C21 C33 126.3(4) . .
C59 C39 C25 C24 0.4(5) . .
O10 C18 C17 C58 13.8(4) . .
N6 C18 C17 C58 -165.7(3) . .
O10 C18 C17 C24 -164.9(3) . .
N6 C18 C17 C24 15.7(5) . .
O10 C18 N6 C20 6.8(5) . .
C17 C18 N6 C20 -173.7(3) . .
C21 C20 N6 C18 99.2(4) . .
C54 O13 C24 C25 -4.1(5) . .
C54 O13 C24 C17 174.6(3) . .
C39 C25 C24 O13 178.5(3) . .
C39 C25 C24 C17 -0.2(5) . .
C58 C17 C24 O13 -178.8(3) . .
C18 C17 C24 O13 -0.2(5) . .
C58 C17 C24 C25 -0.1(5) . .
C18 C17 C24 C25 178.5(3) . .
N6 C18 O10 Sm1 -76(10) . 3_676
C17 C18 O10 Sm1 105(10) . 3_676
O8 N3 O6 Sm1 -175.3(3) . .
O7 N3 O6 Sm1 4.8(3) . .
O11 Sm1 O6 N3 -98.08(18) . .
O10 Sm1 O6 N3 179.44(19) 3_676 .
O12 Sm1 O6 N3 88.43(18) . .
O7 Sm1 O6 N3 -2.80(16) . .
O2 Sm1 O6 N3 -144.62(19) . .
O5 Sm1 O6 N3 -29.1(2) . .
O1 Sm1 O6 N3 127.16(18) . .
O4 Sm1 O6 N3 28.5(2) . .
O11 Sm1 O2 N1 -156.0(2) . .
O10 Sm1 O2 N1 -74.3(2) 3_676 .
O12 Sm1 O2 N1 5.5(2) . .
O7 Sm1 O2 N1 133.8(2) . .
O5 Sm1 O2 N1 126.0(2) . .
O1 Sm1 O2 N1 4.05(19) . .
O4 Sm1 O2 N1 76.5(2) . .
O6 Sm1 O2 N1 -109.6(2) . .
O8 N3 O7 Sm1 175.2(3) . .
O6 N3 O7 Sm1 -4.9(3) . .
O11 Sm1 O7 N3 81.73(18) . .
O10 Sm1 O7 N3 5.5(2) 3_676 .
O12 Sm1 O7 N3 -71.94(18) . .
O2 Sm1 O7 N3 149.93(18) . .
O5 Sm1 O7 N3 158.0(2) . .
O1 Sm1 O7 N3 -112.3(2) . .
O4 Sm1 O7 N3 -148.86(19) . .
O6 Sm1 O7 N3 2.80(16) . .
O11 Sm1 O5 N2 172.8(2) . .
O10 Sm1 O5 N2 -147.9(2) 3_676 .
O12 Sm1 O5 N2 17.6(2) . .
O7 Sm1 O5 N2 80.4(2) . .
O2 Sm1 O5 N2 -104.0(2) . .
O1 Sm1 O5 N2 -61.0(2) . .
O4 Sm1 O5 N2 -4.55(19) . .
O6 Sm1 O5 N2 101.7(2) . .
O11 Sm1 O4 N2 1.4(2) . .
O10 Sm1 O4 N2 149.28(18) 3_676 .
O12 Sm1 O4 N2 -156.2(2) . .
O7 Sm1 O4 N2 -73.1(2) . .
O2 Sm1 O4 N2 78.9(2) . .
O5 Sm1 O4 N2 4.51(18) . .
O1 Sm1 O4 N2 128.6(2) . .
O6 Sm1 O4 N2 -97.8(2) . .
O11 Sm1 O1 N1 21.2(3) . .
O10 Sm1 O1 N1 86.0(2) 3_676 .
O12 Sm1 O1 N1 177.2(2) . .
O7 Sm1 O1 N1 -140.9(2) . .
O2 Sm1 O1 N1 -4.04(19) . .
O5 Sm1 O1 N1 -63.2(2) . .
O4 Sm1 O1 N1 -104.8(2) . .
O6 Sm1 O1 N1 138.7(2) . .
Sm1 O2 N1 O3 172.0(3) . .
Sm1 O2 N1 O1 -6.9(3) . .
Sm1 O1 N1 O3 -172.1(3) . .
Sm1 O1 N1 O2 6.9(3) . .
Sm1 O5 N2 O9 -170.8(3) . .
Sm1 O5 N2 O4 7.8(3) . .
Sm1 O4 N2 O9 170.8(3) . .
Sm1 O4 N2 O5 -7.7(3) . .
C55 C5 C4 C3 -0.3(5) . .
C6 C5 C4 C3 178.4(3) . .
C2 C3 C4 C5 0.8(6) . .
C14 N7 C6 C5 131.7(3) . .
C55 C5 C6 N7 -64.3(4) . .
C4 C5 C6 N7 116.9(4) . .
C4 C3 C2 C1 -0.4(7) . .
C3 C2 C1 C55 -0.5(7) . .
C38 C9 C10 C8 0.5(8) . .
C38 C9 C10 C11 179.8(5) . .
C47 N5 C11 C10 -54.8(5) . .
C48 N5 C11 C10 79.9(5) . .
C9 C10 C11 N5 114.4(5) . .
C8 C10 C11 N5 -66.3(6) . .
C9 C10 C8 C36 -1.2(8) . .
C11 C10 C8 C36 179.4(5) . .
O10 Sm1 O11 C14 -24(2) 3_676 .
O12 Sm1 O11 C14 -89(2) . .
O7 Sm1 O11 C14 -152(2) . .
O2 Sm1 O11 C14 58(2) . .
O5 Sm1 O11 C14 137(2) . .
O1 Sm1 O11 C14 38(2) . .
O4 Sm1 O11 C14 140(2) . .
O6 Sm1 O11 C14 -102(2) . .
O11 Sm1 O12 C30 -173.8(3) . .
O10 Sm1 O12 C30 122.7(4) 3_676 .
O7 Sm1 O12 C30 -108.6(4) . .
O2 Sm1 O12 C30 46.1(4) . .
O5 Sm1 O12 C30 -50.1(4) . .
O1 Sm1 O12 C30 47.2(4) . .
O4 Sm1 O12 C30 -32.6(3) . .
O6 Sm1 O12 C30 -160.6(4) . .
Sm1 O11 C14 N7 -101(2) . .
Sm1 O11 C14 C15 78(2) . .
C6 N7 C14 O11 -2.8(5) . .
C6 N7 C14 C15 178.0(3) . .
O11 C14 C15 C16 -9.7(4) . .
N7 C14 C15 C16 169.5(3) . .
O11 C14 C15 C41 169.4(3) . .
N7 C14 C15 C41 -11.4(5) . .
C41 C15 C16 C44 0.5(5) . .
C14 C15 C16 C44 179.7(3) . .
Sm1 O12 C30 N4 176.0(3) . .
C56 N4 C30 O12 -0.4(6) . .
C57 N4 C30 O12 -178.0(5) . .
C10 C8 C36 C37 2.6(9) . .
C8 C36 C37 C38 -3.2(11) . .
C36 C37 C38 C9 2.6(13) . .
C10 C9 C38 C37 -1.2(11) . .
C16 C15 C41 O14 178.8(3) . .
C14 C15 C41 O14 -0.3(5) . .
C16 C15 C41 C42 -0.1(5) . .
C14 C15 C41 C42 -179.2(3) . .
C44 C43 C42 C41 0.0(8) . .
O14 C41 C42 C43 -178.9(4) . .
C15 C41 C42 C43 -0.1(6) . .
C42 C43 C44 C16 0.4(7) . .
C15 C16 C44 C43 -0.6(6) . .
C15 C41 O14 C46 165.7(4) . .
C42 C41 O14 C46 -15.4(6) . .
C41 O14 C46 C47 -106.9(7) . .
O14 C46 C47 N5 -4.3(12) . .
C48 N5 C47 C46 110.9(7) . .
C11 N5 C47 C46 -114.2(7) . .
C47 N5 C48 C54 -84.8(4) . .
C11 N5 C48 C54 141.9(3) . .
C24 O13 C54 C48 -168.5(3) . .
N5 C48 C54 O13 -177.7(3) . .
C2 C1 C55 C5 1.0(7) . .
C4 C5 C55 C1 -0.6(6) . .
C6 C5 C55 C1 -179.3(4) . .
C24 C17 C58 C59 0.1(5) . .
C18 C17 C58 C59 -178.6(3) . .
C25 C39 C59 C58 -0.4(5) . .
C17 C58 C59 C39 0.1(5) . .
