#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:02:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179500 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/97/4339740.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_4339740
loop_
_publ_author_name
'Muniappan, Sankar'
'Lipstman, Sophia'
'George, Sumod'
'Goldberg, Israel'
_publ_section_title
;
 Porphyrin framework solids. Synthesis and structure of hybrid
 coordination polymers of tetra(carboxyphenyl)porphyrins and
 lanthanide-bridging ions.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5544
_journal_page_last               5554
_journal_paper_doi               10.1021/ic0701099
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C48 H28 Ca0.18 N4 O10 Sm'
_chemical_formula_sum            'C48 H28 Ca0.18 N4 O10 Sm'
_chemical_formula_weight         979.11
_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                98.058(2)
_cell_angle_beta                 90.457(2)
_cell_angle_gamma                90.599(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6187(3)
_cell_length_b                   13.8934(6)
_cell_length_c                   17.2345(7)
_cell_measurement_reflns_used    7484
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.41
_cell_volume                     2280.19(15)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. φ & ω 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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21301
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.8751
_exptl_absorpt_correction_T_min  0.6838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         10704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0487P)²+3.8521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                8558
_reflns_number_total             10704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0701099-file001.cif
_cod_data_source_block           so38sq-Compound-4
_cod_database_code               4339740
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
Sm Sm 0.22966(2) 0.099549(17) -0.014284(12) 0.01919(8) Uani 1 1 d .
C1 C 0.2222(4) 0.3951(3) 0.5647(2) 0.0199(9) Uani 1 1 d .
C2 C 0.2788(4) 0.2978(3) 0.5505(3) 0.0213(9) Uani 1 1 d .
H2 H 0.2710 0.2487 0.5834 0.026 Uiso 1 1 calc R
C3 C 0.3451(4) 0.2913(3) 0.4810(3) 0.0236(9) Uani 1 1 d .
H3 H 0.3914 0.2359 0.4551 0.028 Uiso 1 1 calc R
C4 C 0.3323(4) 0.3848(3) 0.4533(2) 0.0194(8) Uani 1 1 d .
C5 C 0.3898(4) 0.4064(3) 0.3833(2) 0.0192(8) Uani 1 1 d .
C6 C 0.3970(4) 0.5000(3) 0.3612(2) 0.0207(9) Uani 1 1 d .
C7 C 0.4803(5) 0.5258(3) 0.2992(2) 0.0219(9) Uani 1 1 d .
H7 H 0.5292 0.4823 0.2618 0.026 Uiso 1 1 calc R
C8 C 0.4770(4) 0.6254(3) 0.3035(3) 0.0246(9) Uani 1 1 d .
H8 H 0.5263 0.6634 0.2709 0.029 Uiso 1 1 calc R
C9 C 0.3858(4) 0.6617(3) 0.3660(2) 0.0188(8) Uani 1 1 d .
C10 C 0.3530(4) 0.7594(3) 0.3902(2) 0.0185(8) Uani 1 1 d .
C11 C 0.2614(4) 0.7914(3) 0.4510(2) 0.0182(8) Uani 1 1 d .
C12 C 0.2152(4) 0.8908(3) 0.4681(2) 0.0203(9) Uani 1 1 d .
H12 H 0.2428 0.9438 0.4422 0.024 Uiso 1 1 calc R
C13 C 0.1240(4) 0.8935(3) 0.5286(2) 0.0203(9) Uani 1 1 d .
H13 H 0.0744 0.9485 0.5525 0.024 Uiso 1 1 calc R
C14 C 0.1181(4) 0.7964(3) 0.5491(2) 0.0184(8) Uani 1 1 d .
C15 C 0.0452(4) 0.7712(3) 0.6139(2) 0.0182(8) Uani 1 1 d .
C16 C 0.0441(4) 0.6790(3) 0.6384(2) 0.0207(9) Uani 1 1 d .
C17 C -0.0287(5) 0.6517(3) 0.7048(3) 0.0271(10) Uani 1 1 d .
H17 H -0.0857 0.6931 0.7394 0.032 Uiso 1 1 calc R
C18 C -0.0025(5) 0.5578(3) 0.7097(3) 0.0284(10) Uani 1 1 d .
H18 H -0.0371 0.5216 0.7484 0.034 Uiso 1 1 calc R
C19 C 0.0872(4) 0.5220(3) 0.6461(3) 0.0225(9) Uani 1 1 d .
C20 C 0.1416(4) 0.4281(3) 0.6298(2) 0.0192(8) Uani 1 1 d .
N21 N 0.2576(4) 0.4480(3) 0.5059(2) 0.0200(7) Uani 1 1 d .
N22 N 0.3393(4) 0.5828(2) 0.3997(2) 0.0191(7) Uani 1 1 d .
N23 N 0.2006(3) 0.7348(3) 0.5007(2) 0.0195(7) Uani 1 1 d .
N24 N 0.1123(3) 0.5971(2) 0.6034(2) 0.0201(7) Uani 1 1 d .
C25 C 0.4508(4) 0.3253(3) 0.3280(2) 0.0193(8) Uani 1 1 d .
C26 C 0.5659(4) 0.2742(3) 0.3490(2) 0.0210(9) Uani 1 1 d .
H26 H 0.6101 0.2931 0.3984 0.025 Uiso 1 1 calc R
C27 C 0.6166(4) 0.1963(3) 0.2987(3) 0.0239(9) Uani 1 1 d .
H27 H 0.6953 0.1622 0.3137 0.029 Uiso 1 1 calc R
C28 C 0.5522(4) 0.1676(3) 0.2260(2) 0.0218(9) Uani 1 1 d .
H28 H 0.5852 0.1129 0.1922 0.026 Uiso 1 1 calc R
C29 C 0.4401(4) 0.2194(3) 0.2034(2) 0.0196(8) Uani 1 1 d .
C30 C 0.3902(4) 0.2984(3) 0.2540(2) 0.0182(8) Uani 1 1 d .
H30 H 0.3142 0.3343 0.2380 0.022 Uiso 1 1 calc R
C31 C 0.3685(4) 0.1856(3) 0.1273(2) 0.0205(9) Uani 1 1 d .
O32 O 0.4207(3) 0.1167(2) 0.08121(17) 0.0232(6) Uani 1 1 d .
O33 O 0.2564(3) 0.2244(2) 0.10918(17) 0.0252(7) Uani 1 1 d .
C34 C 0.4291(2) 0.83302(19) 0.34857(13) 0.0189(8) Uani 1 1 d G
C35 C 0.5319(3) 0.8902(2) 0.38996(10) 0.0218(9) Uani 1 1 d G
H35 H 0.5393 0.8928 0.4452 0.026 Uiso 1 1 calc R
C36 C 0.6240(3) 0.9435(2) 0.35050(14) 0.0261(10) Uani 1 1 d G
H36 H 0.6943 0.9825 0.3788 0.031 Uiso 1 1 calc R
C37 C 0.6132(2) 0.9396(2) 0.26965(14) 0.0228(9) Uani 1 1 d G
H37 H 0.6761 0.9760 0.2427 0.027 Uiso 1 1 calc R
C38 C 0.5103(3) 0.8825(2) 0.22826(10) 0.0191(8) Uani 1 1 d G
C39 C 0.4182(2) 0.82918(19) 0.26772(13) 0.0193(8) Uani 1 1 d G
H39 H 0.3479 0.7901 0.2394 0.023 Uiso 1 1 calc R
C40 C 0.4962(4) 0.8809(3) 0.1412(2) 0.0205(9) Uani 1 1 d .
O41 O 0.5942(3) 0.9167(2) 0.10616(18) 0.0274(7) Uani 1 1 d .
O42 O 0.3875(3) 0.8446(2) 0.10730(18) 0.0301(7) Uani 1 1 d .
C43 C -0.0344(4) 0.8475(3) 0.6639(2) 0.0181(8) Uani 1 1 d .
C44 C -0.1610(4) 0.8808(3) 0.6364(2) 0.0185(8) Uani 1 1 d .
H44 H -0.1896 0.8611 0.5836 0.022 Uiso 1 1 calc R
C45 C -0.2449(4) 0.9429(3) 0.6867(2) 0.0212(9) Uani 1 1 d .
H45 H -0.3307 0.9645 0.6680 0.025 Uiso 1 1 calc R
C46 C -0.2032(4) 0.9731(3) 0.7637(2) 0.0185(8) Uani 1 1 d .
H46 H -0.2620 1.0127 0.7985 0.022 Uiso 1 1 calc R
C47 C -0.0742(4) 0.9446(3) 0.7892(2) 0.0174(8) Uani 1 1 d .
C48 C 0.0087(4) 0.8834(3) 0.7400(2) 0.0193(8) Uani 1 1 d .
H48 H 0.0967 0.8653 0.7582 0.023 Uiso 1 1 calc R
C49 C -0.0270(4) 0.9812(3) 0.8713(2) 0.0190(8) Uani 1 1 d .
O50 O 0.0980(3) 1.0040(2) 0.88284(17) 0.0218(6) Uani 1 1 d .
O51 O -0.1182(3) 0.9890(2) 0.92492(17) 0.0244(7) Uani 1 1 d .
C52 C 0.1120(4) 0.3581(3) 0.6857(2) 0.0205(9) Uani 1 1 d .
C53 C 0.0299(5) 0.2751(3) 0.6624(3) 0.0283(10) Uani 1 1 d .
H53 H -0.0145 0.2667 0.6124 0.034 Uiso 1 1 calc R
C54 C 0.0128(5) 0.2049(4) 0.7120(3) 0.0319(11) Uani 1 1 d .
H54 H -0.0416 0.1483 0.6951 0.038 Uiso 1 1 calc R
C55 C 0.0742(5) 0.2169(3) 0.7851(3) 0.0280(10) Uani 1 1 d .
H55 H 0.0630 0.1682 0.8182 0.034 Uiso 1 1 calc R
C56 C 0.1528(5) 0.3003(3) 0.8107(3) 0.0243(9) Uani 1 1 d .
C57 C 0.1693(4) 0.3702(3) 0.7606(3) 0.0224(9) Uani 1 1 d .
H57 H 0.2212 0.4278 0.7784 0.027 Uiso 1 1 calc R
C58 C 0.2184(5) 0.3139(4) 0.8912(3) 0.0360(12) Uani 1 1 d .
O59 O 0.2661(5) 0.3959(3) 0.9190(2) 0.0612(13) Uani 1 1 d .
O60 O 0.2185(4) 0.2432(3) 0.92930(19) 0.0334(8) Uani 1 1 d .
O61 O 0.3227(3) -0.0661(2) -0.02115(16) 0.0219(6) Uani 1 1 d .
H61A H 0.4072 -0.0826 -0.0401 0.022 Uiso 1 1 d .
H61B H 0.3451 -0.0962 0.0217 0.022 Uiso 1 1 d .
O62 O -0.0094(3) 0.1643(2) 0.0041(2) 0.0296(7) Uani 1 1 d .
H62A H -0.0666 0.2045 -0.0256 0.022 Uiso 1 1 d .
H62B H -0.0480 0.1041 -0.0237 0.022 Uiso 1 1 d .
Ca Ca 0.2270(4) 0.5891(3) 0.5003(3) 0.0167(16) Uani 0.181(4) 1 d P
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'
Ca Ca 0.2262 0.3064 '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
O41 Sm O60 76.22(12) 2_665 1_554
O41 Sm O51 140.39(11) 2_665 2_566
O60 Sm O51 143.17(11) 1_554 2_566
O41 Sm O50 83.41(10) 2_665 1_544
O60 Sm O50 94.70(11) 1_554 1_544
O51 Sm O50 87.87(10) 2_566 1_544
O41 Sm O32 84.33(10) 2_665 .
O60 Sm O32 108.04(11) 1_554 .
O51 Sm O32 84.80(10) 2_566 .
O50 Sm O32 150.69(10) 1_544 .
O41 Sm O61 72.02(10) 2_665 .
O60 Sm O61 147.47(11) 1_554 .
O51 Sm O61 68.40(10) 2_566 .
O50 Sm O61 75.02(10) 1_544 .
O32 Sm O61 75.89(10) . .
O41 Sm O62 140.51(11) 2_665 .
O60 Sm O62 71.98(11) 1_554 .
O51 Sm O62 72.96(11) 2_566 .
O50 Sm O62 76.58(10) 1_544 .
O32 Sm O62 127.45(10) . .
O61 Sm O62 132.23(10) . .
O41 Sm O33 119.57(10) 2_665 .
O60 Sm O33 80.34(11) 1_554 .
O51 Sm O33 81.44(10) 2_566 .
O50 Sm O33 153.85(10) 1_544 .
O32 Sm O33 52.04(10) . .
O61 Sm O33 121.77(10) . .
O62 Sm O33 77.48(10) . .
O41 Sm C31 103.57(11) 2_665 .
O60 Sm C31 95.67(12) 1_554 .
O51 Sm C31 81.05(11) 2_566 .
O50 Sm C31 168.64(11) 1_544 .
O32 Sm C31 25.96(11) . .
O61 Sm C31 98.38(11) . .
O62 Sm C31 102.31(11) . .
O33 Sm C31 26.14(11) . .
N21 C1 C20 125.7(4) . .
N21 C1 C2 111.2(4) . .
C20 C1 C2 123.1(4) . .
N21 C1 Ca 30.8(2) . .
C20 C1 Ca 95.2(3) . .
C2 C1 Ca 141.6(3) . .
C3 C2 C1 106.2(4) . .
C3 C2 H2 126.9 . .
C1 C2 H2 126.9 . .
C2 C3 C4 107.2(4) . .
C2 C3 H3 126.4 . .
C4 C3 H3 126.4 . .
N21 C4 C5 125.7(4) . .
N21 C4 C3 110.4(4) . .
C5 C4 C3 123.8(4) . .
N21 C4 Ca 32.3(2) . .
C5 C4 Ca 93.6(3) . .
C3 C4 Ca 142.4(3) . .
C4 C5 C6 124.7(4) . .
C4 C5 C25 118.4(4) . .
C6 C5 C25 116.9(4) . .
N22 C6 C5 126.6(4) . .
N22 C6 C7 108.6(4) . .
C5 C6 C7 124.5(4) . .
N22 C6 Ca 33.5(2) . .
C5 C6 Ca 93.0(3) . .
C7 C6 Ca 141.8(3) . .
C8 C7 C6 107.2(4) . .
C8 C7 H7 126.4 . .
C6 C7 H7 126.4 . .
C7 C8 C9 107.9(4) . .
C7 C8 H8 126.1 . .
C9 C8 H8 126.1 . .
N22 C9 C10 126.2(4) . .
N22 C9 C8 107.3(4) . .
C10 C9 C8 126.5(4) . .
N22 C9 Ca 32.7(2) . .
C10 C9 Ca 93.7(3) . .
C8 C9 Ca 139.5(3) . .
C11 C10 C9 124.5(4) . .
C11 C10 C34 119.7(3) . .
C9 C10 C34 115.8(3) . .
N23 C11 C10 126.1(4) . .
N23 C11 C12 110.6(4) . .
C10 C11 C12 123.3(4) . .
N23 C11 Ca 32.4(2) . .
C10 C11 Ca 93.7(3) . .
C12 C11 Ca 143.0(3) . .
C13 C12 C11 106.6(4) . .
C13 C12 H12 126.7 . .
C11 C12 H12 126.7 . .
C12 C13 C14 106.3(4) . .
C12 C13 H13 126.9 . .
C14 C13 H13 126.9 . .
N23 C14 C15 125.1(4) . .
N23 C14 C13 111.0(3) . .
C15 C14 C13 123.7(4) . .
N23 C14 Ca 31.5(2) . .
C15 C14 Ca 93.8(3) . .
C13 C14 Ca 142.4(3) . .
C16 C15 C14 125.3(4) . .
C16 C15 C43 115.5(4) . .
C14 C15 C43 119.1(4) . .
N24 C16 C15 126.7(4) . .
N24 C16 C17 107.0(4) . .
C15 C16 C17 126.3(4) . .
N24 C16 Ca 33.6(2) . .
C15 C16 Ca 93.1(3) . .
C17 C16 Ca 140.5(3) . .
C18 C17 C16 108.6(4) . .
C18 C17 H17 125.7 . .
C16 C17 H17 125.7 . .
C17 C18 C19 107.9(4) . .
C17 C18 H18 126.0 . .
C19 C18 H18 126.0 . .
N24 C19 C20 125.5(4) . .
N24 C19 C18 107.7(4) . .
C20 C19 C18 126.9(4) . .
N24 C19 Ca 32.8(2) . .
C20 C19 Ca 92.7(3) . .
C18 C19 Ca 140.4(3) . .
C1 C20 C19 124.7(4) . .
C1 C20 C52 117.2(4) . .
C19 C20 C52 118.1(4) . .
C1 N21 C4 105.0(3) . .
C1 N21 Ca 128.7(3) . .
C4 N21 Ca 126.1(3) . .
C6 N22 C9 108.9(3) . .
C6 N22 Ca 124.7(3) . .
C9 N22 Ca 125.8(3) . .
C11 N23 C14 105.5(3) . .
C11 N23 Ca 126.5(3) . .
C14 N23 Ca 128.0(3) . .
C19 N24 C16 108.8(3) . .
C19 N24 Ca 126.2(3) . .
C16 N24 Ca 125.0(3) . .
C26 C25 C30 118.7(4) . .
C26 C25 C5 121.5(4) . .
C30 C25 C5 119.8(4) . .
C27 C26 C25 120.7(4) . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C26 C27 C28 120.2(4) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C29 C28 C27 119.7(4) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C28 C29 C30 119.8(4) . .
C28 C29 C31 119.2(4) . .
C30 C29 C31 120.8(4) . .
C29 C30 C25 120.8(4) . .
C29 C30 H30 119.6 . .
C25 C30 H30 119.6 . .
O33 C31 O32 120.3(4) . .
O33 C31 C29 120.7(4) . .
O32 C31 C29 119.0(4) . .
O33 C31 Sm 62.9(2) . .
O32 C31 Sm 57.7(2) . .
C29 C31 Sm 173.8(3) . .
C31 O32 Sm 96.4(2) . .
C31 O33 Sm 91.0(2) . .
C35 C34 C39 120.0 . .
C35 C34 C10 117.9(2) . .
C39 C34 C10 120.6(2) . .
C36 C35 C34 120.0 . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 C40 120.2(2) . .
C37 C38 C40 119.8(2) . .
C38 C39 C34 120.0 . .
C38 C39 H39 120.0 . .
C34 C39 H39 120.0 . .
O41 C40 O42 123.5(4) . .
O41 C40 C38 117.8(3) . .
O42 C40 C38 118.7(3) . .
C40 O41 Sm 150.7(3) . 2_665
C48 C43 C44 118.2(4) . .
C48 C43 C15 121.6(4) . .
C44 C43 C15 120.1(4) . .
C45 C44 C43 120.2(4) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C46 C45 C44 120.3(4) . .
C46 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
C47 C46 C45 119.2(4) . .
C47 C46 H46 120.4 . .
C45 C46 H46 120.4 . .
C48 C47 C46 120.6(4) . .
C48 C47 C49 120.4(4) . .
C46 C47 C49 118.9(4) . .
C47 C48 C43 121.2(4) . .
C47 C48 H48 119.4 . .
C43 C48 H48 119.4 . .
O50 C49 O51 123.9(4) . .
O50 C49 C47 118.3(3) . .
O51 C49 C47 117.7(4) . .
C49 O50 Sm 135.5(3) . 1_566
C49 O51 Sm 142.2(3) . 2_566
C57 C52 C53 118.0(4) . .
C57 C52 C20 121.6(4) . .
C53 C52 C20 120.4(4) . .
C52 C53 C54 120.4(4) . .
C52 C53 H53 119.8 . .
C54 C53 H53 119.8 . .
C55 C54 C53 120.6(4) . .
C55 C54 H54 119.7 . .
C53 C54 H54 119.7 . .
C54 C55 C56 120.1(4) . .
C54 C55 H55 120.0 . .
C56 C55 H55 120.0 . .
C55 C56 C57 118.9(4) . .
C55 C56 C58 120.1(4) . .
C57 C56 C58 121.1(4) . .
C52 C57 C56 121.9(4) . .
C52 C57 H57 119.1 . .
C56 C57 H57 119.1 . .
O59 C58 O60 122.3(5) . .
O59 C58 C56 119.1(4) . .
O60 C58 C56 118.5(4) . .
C58 O60 Sm 172.6(4) . 1_556
Sm O61 H61A 123.0 . .
Sm O61 H61B 124.9 . .
H61A O61 H61B 87.7 . .
Sm O62 H62A 132.9 . .
Sm O62 H62B 90.5 . .
H62A O62 H62B 92.8 . .
N21 Ca N23 176.7(3) . .
N21 Ca N22 91.8(2) . .
N23 Ca N22 90.0(2) . .
N21 Ca N24 88.8(2) . .
N23 Ca N24 89.4(2) . .
N22 Ca N24 179.4(3) . .
N21 Ca C4 21.65(13) . .
N23 Ca C4 159.9(2) . .
N22 Ca C4 70.12(18) . .
N24 Ca C4 110.4(2) . .
N21 Ca C6 70.02(18) . .
N23 Ca C6 111.8(2) . .
N22 Ca C6 21.77(14) . .
N24 Ca C6 158.8(2) . .
C4 Ca C6 48.38(13) . .
N21 Ca C1 20.57(13) . .
N23 Ca C1 157.2(2) . .
N22 Ca C1 112.2(2) . .
N24 Ca C1 68.34(17) . .
C4 Ca C1 42.14(13) . .
C6 Ca C1 90.50(16) . .
N21 Ca C11 160.2(2) . .
N23 Ca C11 21.09(13) . .
N22 Ca C11 69.07(17) . .
N24 Ca C11 110.4(2) . .
C4 Ca C11 138.86(19) . .
C6 Ca C11 90.81(16) . .
C1 Ca C11 172.68(19) . .
N21 Ca C9 112.7(2) . .
N23 Ca C9 68.85(17) . .
N22 Ca C9 21.48(13) . .
N24 Ca C9 158.0(2) . .
C4 Ca C9 91.15(16) . .
C6 Ca C9 43.08(13) . .
C1 Ca C9 132.79(19) . .
C11 Ca C9 47.79(13) . .
N21 Ca C14 157.9(2) . .
N23 Ca C14 20.53(13) . .
N22 Ca C14 110.4(2) . .
N24 Ca C14 69.11(17) . .
C4 Ca C14 179.5(2) . .
C6 Ca C14 132.09(19) . .
C1 Ca C14 137.40(18) . .
C11 Ca C14 41.63(12) . .
C9 Ca C14 89.33(16) . .
N21 Ca C16 110.2(2) . .
N23 Ca C16 68.10(17) . .
N22 Ca C16 158.0(2) . .
N24 Ca C16 21.47(14) . .
C4 Ca C16 131.85(19) . .
C6 Ca C16 177.96(19) . .
C1 Ca C16 89.81(16) . .
C11 Ca C16 89.13(16) . .
C9 Ca C16 136.92(19) . .
C14 Ca C16 47.68(13) . .
N21 Ca C19 67.82(17) . .
N23 Ca C19 110.3(2) . .
N22 Ca C19 159.6(2) . .
N24 Ca C19 20.95(14) . .
C4 Ca C19 89.47(16) . .
C6 Ca C19 137.84(19) . .
C1 Ca C19 47.40(13) . .
C11 Ca C19 131.18(19) . .
C9 Ca C19 175.03(19) . .
C14 Ca C19 90.06(16) . .
C16 Ca C19 42.41(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm O41 2.320(3) 2_665
Sm O60 2.343(3) 1_554
Sm O51 2.359(3) 2_566
Sm O50 2.404(3) 1_544
Sm O32 2.444(3) .
Sm O61 2.466(3) .
Sm O62 2.484(3) .
Sm O33 2.559(3) .
Sm C31 2.875(4) .
C1 N21 1.375(5) .
C1 C20 1.395(6) .
C1 C2 1.452(6) .
C1 Ca 3.055(6) .
C2 C3 1.355(6) .
C2 H2 0.9500 .
C3 C4 1.451(6) .
C3 H3 0.9500 .
C4 N21 1.382(5) .
C4 C5 1.399(6) .
C4 Ca 3.029(6) .
C5 C6 1.407(6) .
C5 C25 1.498(6) .
C6 N22 1.370(5) .
C6 C7 1.424(6) .
C6 Ca 3.037(6) .
C7 C8 1.377(6) .
C7 H7 0.9500 .
C8 C9 1.434(6) .
C8 H8 0.9500 .
C9 N22 1.383(5) .
C9 C10 1.402(6) .
C9 Ca 3.064(6) .
C10 C11 1.402(6) .
C10 C34 1.515(4) .
C11 N23 1.372(5) .
C11 C12 1.447(6) .
C11 Ca 3.063(6) .
C12 C13 1.364(6) .
C12 H12 0.9500 .
C13 C14 1.443(6) .
C13 H13 0.9500 .
C14 N23 1.372(5) .
C14 C15 1.407(6) .
C14 Ca 3.081(6) .
C15 C16 1.404(6) .
C15 C43 1.492(6) .
C16 N24 1.384(5) .
C16 C17 1.439(6) .
C16 Ca 3.098(6) .
C17 C18 1.345(6) .
C17 H17 0.9500 .
C18 C19 1.437(6) .
C18 H18 0.9500 .
C19 N24 1.378(5) .
C19 C20 1.403(6) .
C19 Ca 3.110(6) .
C20 C52 1.488(6) .
N21 Ca 2.002(6) .
N22 Ca 2.041(6) .
N23 Ca 2.041(6) .
N24 Ca 2.090(6) .
C25 C26 1.394(6) .
C25 C30 1.399(6) .
C26 C27 1.384(6) .
C26 H26 0.9500 .
C27 C28 1.399(6) .
C27 H27 0.9500 .
C28 C29 1.385(6) .
C28 H28 0.9500 .
C29 C30 1.394(6) .
C29 C31 1.490(6) .
C30 H30 0.9500 .
C31 O33 1.267(5) .
C31 O32 1.266(5) .
C34 C35 1.3900 .
C34 C39 1.3900 .
C35 C36 1.3900 .
C35 H35 0.9500 .
C36 C37 1.3900 .
C36 H36 0.9500 .
C37 C38 1.3900 .
C37 H37 0.9500 .
C38 C39 1.3900 .
C38 C40 1.502(4) .
C39 H39 0.9500 .
C40 O41 1.259(5) .
C40 O42 1.260(5) .
O41 Sm 2.320(3) 2_665
C43 C48 1.394(6) .
C43 C44 1.408(6) .
C44 C45 1.400(6) .
C44 H44 0.9500 .
C45 C46 1.389(6) .
C45 H45 0.9500 .
C46 C47 1.393(6) .
C46 H46 0.9500 .
C47 C48 1.379(6) .
C47 C49 1.501(6) .
C48 H48 0.9500 .
C49 O50 1.248(5) .
C49 O51 1.273(5) .
O50 Sm 2.404(3) 1_566
O51 Sm 2.359(3) 2_566
C52 C57 1.388(6) .
C52 C53 1.400(6) .
C53 C54 1.394(6) .
C53 H53 0.9500 .
C54 C55 1.376(7) .
C54 H54 0.9500 .
C55 C56 1.394(6) .
C55 H55 0.9500 .
C56 C57 1.396(6) .
C56 C58 1.505(7) .
C57 H57 0.9500 .
C58 O59 1.254(6) .
C58 O60 1.255(6) .
O60 Sm 2.343(3) 1_556
O61 H61A 0.8982 .
O61 H61B 0.9230 .
O62 H62A 0.9797 .
O62 H62B 0.9730 .
