#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:57:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179221 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/45/4314539.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_4314539
loop_
_publ_author_name
'Qi-Bing Bo'
'Guo-Xin Sun'
'Dong-Ling Geng'
_publ_section_title
;
 Novel Three-Dimensional Pillared-Layer Ln(III)-Cu(I) Coordination
 Polymers Featuring Spindle-Shaped Heterometallic Building Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              561
_journal_page_last               571
_journal_paper_doi               10.1021/ic901730f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C51 H33 Cu3 N9 O12 Sm, 4(H2 O)'
_chemical_formula_sum            'C51 H41 Cu3 N9 O16 Sm'
_chemical_formula_weight         1376.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 105.1240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.657(2)
_cell_length_b                   10.5149(11)
_cell_length_c                   21.695(2)
_cell_measurement_reflns_used    9566
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.915
_cell_measurement_theta_min      2.245
_cell_volume                     5209.7(8)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24553
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.399
_exptl_absorpt_correction_T_max  0.3985
_exptl_absorpt_correction_T_min  0.3800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2748
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.47
_refine_diff_density_max         3.111
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         9055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0982
_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)+(0.1250P)²+175.8531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2545
_refine_ls_wR_factor_ref         0.2672
_reflns_number_gt                6941
_reflns_number_total             9055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901730f_si_002_3.cif
_cod_data_source_block           Sm-Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5209.7(9)
_cod_database_code               4314539
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.0000 0.77530(9) 0.7500 0.0176(3) Uani 1 2 d S . .
Sm2 Sm 0.5000 0.47392(9) 0.2500 0.0191(3) Uani 1 2 d S . .
Cu1 Cu 0.21259(9) 0.6676(2) 0.78987(8) 0.0372(5) Uani 1 1 d . . .
Cu2 Cu 0.26864(10) 0.6362(2) 0.30502(8) 0.0407(5) Uani 1 1 d . . .
Cu3 Cu 0.68660(9) 0.05044(19) 0.38114(8) 0.0335(5) Uani 1 1 d . . .
N1 N 0.0476(5) 0.9022(11) 0.6782(5) 0.026(3) Uani 1 1 d . . .
N2 N 0.0000 0.5348(14) 0.7500 0.022(3) Uani 1 2 d S . .
N3 N 0.4821(5) 0.3641(12) 0.3493(5) 0.027(3) Uani 1 1 d . . .
N4 N 0.5000 0.7142(18) 0.2500 0.035(4) Uani 1 2 d S . .
N5 N 0.2273(5) 0.6805(12) 0.7063(5) 0.029(3) Uani 1 1 d . . .
N6 N 0.2586(5) 0.6568(12) 0.3904(5) 0.028(3) Uani 1 1 d . . .
N7 N 0.2218(5) 0.6920(11) 0.8797(5) 0.024(3) Uani 1 1 d . . .
N8 N 0.2574(5) 0.6582(12) 1.2163(5) 0.026(3) Uani 1 1 d . . .
N9 N 0.6959(5) 0.0102(12) 0.4693(6) 0.031(3) Uani 1 1 d . . .
N10 N 0.6911(5) -0.0466(12) 0.7958(6) 0.031(3) Uani 1 1 d . . .
O1 O 0.0701(4) 0.9372(10) 0.8017(5) 0.031(2) Uani 1 1 d . . .
O2 O 0.1351(4) 1.0910(10) 0.8001(6) 0.038(3) Uani 1 1 d . . .
O3 O -0.0229(4) 0.7124(10) 0.6362(5) 0.033(2) Uani 1 1 d . . .
O4 O -0.0234(6) 0.7453(13) 0.5344(5) 0.054(3) Uani 1 1 d . . .
O5 O 0.0947(4) 0.6700(9) 0.7584(4) 0.025(2) Uani 1 1 d . . .
O6 O 0.1526(4) 0.4981(9) 0.7756(5) 0.028(2) Uani 1 1 d . . .
O7 O 0.4108(4) 0.5377(10) 0.2818(5) 0.035(2) Uani 1 1 d . . .
O8 O 0.3494(5) 0.5154(12) 0.3441(5) 0.043(3) Uani 1 1 d . . .
O9 O 0.5663(4) 0.2995(10) 0.2970(4) 0.030(2) Uani 1 1 d . . .
O10 O 0.6037(4) 0.1629(10) 0.3769(5) 0.034(2) Uani 1 1 d . . .
O11 O 0.4451(5) 0.5770(11) 0.1515(5) 0.038(3) Uani 1 1 d . . .
O12 O 0.4227(5) 0.7480(12) 0.0889(5) 0.044(3) Uani 1 1 d . . .
O13 O 0.9209(7) 0.4920(17) 0.9966(10) 0.096(6) Uani 1 1 d . . .
H13C H 0.9360 0.4228 1.0134 0.115 Uiso 1 1 d R . .
H13D H 0.9269 0.4979 0.9598 0.115 Uiso 1 1 d R . .
O14 O 0.9491(11) 0.5253(19) 0.3806(8) 0.118(8) Uani 1 1 d . . .
H14C H 0.9684 0.4595 0.3758 0.142 Uiso 1 1 d R . .
H14D H 0.9733 0.5827 0.3982 0.142 Uiso 1 1 d R . .
O15 O 0.8939(8) 0.955(2) 0.0637(9) 0.102(6) Uani 1 1 d . . .
H15C H 0.9040 0.9852 0.1015 0.123 Uiso 1 1 d R . .
H15D H 0.9139 0.8890 0.0624 0.123 Uiso 1 1 d R . .
O16 O 0.9642(9) 0.727(2) 0.0596(9) 0.104(6) Uani 1 1 d . . .
H16C H 0.9850 0.7472 0.0346 0.125 Uiso 1 1 d R . .
H16D H 0.9480 0.6557 0.0471 0.125 Uiso 1 1 d R . .
C1 C 0.0982(6) 1.0118(13) 0.7741(7) 0.025(3) Uani 1 1 d . . .
C2 C 0.0847(6) 0.9959(14) 0.7016(7) 0.028(3) Uani 1 1 d . . .
C3 C 0.1071(7) 1.0753(16) 0.6633(8) 0.038(4) Uani 1 1 d . . .
H3 H 0.1315 1.1424 0.6811 0.045 Uiso 1 1 calc R . .
C4 C 0.0929(7) 1.0543(17) 0.5986(8) 0.042(4) Uani 1 1 d . . .
H4 H 0.1084 1.1060 0.5722 0.051 Uiso 1 1 calc R . .
C5 C 0.0562(7) 0.9571(16) 0.5735(8) 0.039(4) Uani 1 1 d . . .
H5 H 0.0463 0.9409 0.5298 0.047 Uiso 1 1 calc R . .
C6 C 0.0336(6) 0.8816(14) 0.6148(7) 0.029(3) Uani 1 1 d . . .
C7 C -0.0087(7) 0.7723(16) 0.5943(7) 0.036(4) Uani 1 1 d . . .
C8 C 0.1029(6) 0.5522(13) 0.7648(6) 0.024(3) Uani 1 1 d . . .
C9 C 0.0504(6) 0.4697(13) 0.7585(7) 0.025(3) Uani 1 1 d . . .
C10 C 0.0518(7) 0.3381(14) 0.7589(8) 0.035(4) Uani 1 1 d . . .
H10 H 0.0873 0.2955 0.7652 0.042 Uiso 1 1 calc R . .
C11 C 0.0000 0.270(2) 0.7500 0.051(7) Uani 1 2 d S . .
H11 H 0.0000 0.1813 0.7500 0.062 Uiso 1 2 calc SR . .
C12 C 0.3962(6) 0.4958(15) 0.3298(7) 0.029(3) Uani 1 1 d . . .
C13 C 0.4381(6) 0.4071(15) 0.3718(6) 0.029(3) Uani 1 1 d . . .
C14 C 0.4375(7) 0.3760(17) 0.4356(7) 0.037(4) Uani 1 1 d . . .
H14 H 0.4087 0.4090 0.4532 0.044 Uiso 1 1 calc R . .
C15 C 0.4797(8) 0.2972(19) 0.4705(8) 0.047(4) Uani 1 1 d . . .
H15 H 0.4794 0.2742 0.5118 0.056 Uiso 1 1 calc R . .
C16 C 0.5227(7) 0.2521(17) 0.4441(7) 0.039(4) Uani 1 1 d . . .
H16 H 0.5519 0.1991 0.4677 0.047 Uiso 1 1 calc R . .
C17 C 0.5224(6) 0.2859(15) 0.3824(7) 0.032(3) Uani 1 1 d . . .
C18 C 0.5691(6) 0.2455(14) 0.3493(6) 0.023(3) Uani 1 1 d . . .
C19 C 0.4446(6) 0.6943(16) 0.1404(7) 0.033(3) Uani 1 1 d . . .
C20 C 0.4737(7) 0.7775(15) 0.1977(8) 0.037(4) Uani 1 1 d . . .
C21 C 0.4712(8) 0.9075(18) 0.1964(9) 0.052(5) Uani 1 1 d . . .
H21 H 0.4503 0.9497 0.1599 0.062 Uiso 1 1 calc R . .
C22 C 0.5000 0.975(3) 0.2500 0.067(8) Uani 1 2 d S . .
H22 H 0.5000 1.0638 0.2500 0.081 Uiso 1 2 calc SR . .
C23 C 0.1832(6) 0.7193(15) 0.6551(7) 0.032(3) Uani 1 1 d . . .
H23 H 0.1485 0.7489 0.6625 0.038 Uiso 1 1 calc R . .
C24 C 0.1881(6) 0.7163(15) 0.5937(7) 0.030(3) Uani 1 1 d . . .
H24 H 0.1567 0.7425 0.5606 0.036 Uiso 1 1 calc R . .
C25 C 0.2398(6) 0.6741(14) 0.5801(7) 0.029(3) Uani 1 1 d . . .
C26 C 0.2851(6) 0.6366(14) 0.6345(6) 0.028(3) Uani 1 1 d . . .
H26 H 0.3210 0.6085 0.6299 0.033 Uiso 1 1 calc R . .
C27 C 0.2747(6) 0.6425(14) 0.6931(7) 0.032(3) Uani 1 1 d . . .
H27 H 0.3050 0.6164 0.7275 0.039 Uiso 1 1 calc R . .
C28 C 0.3051(7) 0.6700(15) 0.4404(7) 0.032(3) Uani 1 1 d . . .
H28 H 0.3419 0.6770 0.4327 0.039 Uiso 1 1 calc R . .
C29 C 0.3013(6) 0.6737(15) 0.5025(6) 0.029(3) Uani 1 1 d . . .
H29 H 0.3350 0.6807 0.5359 0.035 Uiso 1 1 calc R . .
C30 C 0.2468(6) 0.6668(13) 0.5149(6) 0.023(3) Uani 1 1 d . . .
C31 C 0.1988(7) 0.6530(15) 0.4628(7) 0.035(4) Uani 1 1 d . . .
H31 H 0.1611 0.6456 0.4680 0.042 Uiso 1 1 calc R . .
C32 C 0.2086(7) 0.6508(16) 0.4035(7) 0.035(4) Uani 1 1 d . . .
H32 H 0.1758 0.6442 0.3689 0.042 Uiso 1 1 calc R . .
C33 C 0.1761(6) 0.7213(14) 0.9051(6) 0.026(3) Uani 1 1 d . . .
H33 H 0.1402 0.7429 0.8776 0.031 Uiso 1 1 calc R . .
C34 C 0.1814(6) 0.7201(14) 0.9686(7) 0.026(3) Uani 1 1 d . . .
H34 H 0.1488 0.7371 0.9837 0.031 Uiso 1 1 calc R . .
C35 C 0.2335(6) 0.6943(13) 1.0108(6) 0.025(3) Uani 1 1 d . . .
C36 C 0.2811(6) 0.6706(14) 0.9875(7) 0.026(3) Uani 1 1 d . . .
H36 H 0.3178 0.6551 1.0149 0.031 Uiso 1 1 calc R . .
C37 C 0.2726(6) 0.6705(14) 0.9203(7) 0.028(3) Uani 1 1 d . . .
H37 H 0.3047 0.6543 0.9042 0.033 Uiso 1 1 calc R . .
C38 C 0.3010(6) 0.6942(14) 1.1921(7) 0.027(3) Uani 1 1 d . . .
H38 H 0.3375 0.7101 1.2199 0.032 Uiso 1 1 calc R . .
C39 C 0.2942(6) 0.7092(14) 1.1259(6) 0.027(3) Uani 1 1 d . . .
H39 H 0.3262 0.7346 1.1115 0.032 Uiso 1 1 calc R . .
C40 C 0.2410(5) 0.6870(13) 1.0816(6) 0.020(3) Uani 1 1 d . . .
C41 C 0.1960(6) 0.6549(13) 1.1080(6) 0.023(3) Uani 1 1 d . . .
H41 H 0.1589 0.6411 1.0811 0.027 Uiso 1 1 calc R . .
C42 C 0.2040(6) 0.6430(14) 1.1707(6) 0.027(3) Uani 1 1 d . . .
H42 H 0.1715 0.6229 1.1853 0.033 Uiso 1 1 calc R . .
C43 C 0.6461(6) -0.0143(14) 0.4860(7) 0.030(3) Uani 1 1 d . . .
H43 H 0.6113 -0.0229 0.4542 0.036 Uiso 1 1 calc R . .
C44 C 0.6454(6) -0.0272(15) 0.5498(7) 0.030(3) Uani 1 1 d . . .
H44 H 0.6103 -0.0447 0.5597 0.036 Uiso 1 1 calc R . .
C45 C 0.6977(6) -0.0138(14) 0.5999(7) 0.031(3) Uani 1 1 d . . .
C46 C 0.7479(6) 0.0098(14) 0.5811(7) 0.030(3) Uani 1 1 d . . .
H46 H 0.7836 0.0181 0.6115 0.036 Uiso 1 1 calc R . .
C47 C 0.7453(6) 0.0213(14) 0.5169(7) 0.028(3) Uani 1 1 d . . .
H47 H 0.7801 0.0378 0.5058 0.034 Uiso 1 1 calc R . .
C48 C 0.6504(6) -0.1018(16) 0.7475(7) 0.034(4) Uani 1 1 d . . .
H48 H 0.6199 -0.1461 0.7575 0.041 Uiso 1 1 calc R . .
C49 C 0.6516(7) -0.0961(16) 0.6848(7) 0.035(4) Uani 1 1 d . . .
H49 H 0.6226 -0.1364 0.6537 0.042 Uiso 1 1 calc R . .
C50 C 0.6960(6) -0.0305(13) 0.6676(6) 0.024(3) Uani 1 1 d . . .
C51 C 0.7388(6) 0.0207(14) 0.7153(7) 0.027(3) Uani 1 1 d . . .
H51 H 0.7701 0.0628 0.7059 0.033 Uiso 1 1 calc R . .
C52 C 0.7358(6) 0.0101(14) 0.7783(7) 0.027(3) Uani 1 1 d . . .
H52 H 0.7663 0.0441 0.8101 0.032 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'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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
O1 Sm1 O1 91.4(5) . 2_556 ?
O1 Sm1 O5 147.7(3) . 2_556 ?
O1 Sm1 O5 77.5(3) 2_556 2_556 ?
O1 Sm1 O5 77.5(3) . . ?
O1 Sm1 O5 147.7(3) 2_556 . ?
O5 Sm1 O5 126.6(4) 2_556 . ?
O1 Sm1 O3 126.2(3) . . ?
O1 Sm1 O3 77.4(3) 2_556 . ?
O5 Sm1 O3 81.3(3) 2_556 . ?
O5 Sm1 O3 84.9(3) . . ?
O1 Sm1 O3 77.4(3) . 2_556 ?
O1 Sm1 O3 126.2(3) 2_556 2_556 ?
O5 Sm1 O3 84.9(3) 2_556 2_556 ?
O5 Sm1 O3 81.3(3) . 2_556 ?
O3 Sm1 O3 149.0(5) . 2_556 ?
O1 Sm1 N1 72.9(4) . 2_556 ?
O1 Sm1 N1 63.6(3) 2_556 2_556 ?
O5 Sm1 N1 75.0(3) 2_556 2_556 ?
O5 Sm1 N1 137.3(3) . 2_556 ?
O3 Sm1 N1 137.7(3) . 2_556 ?
O3 Sm1 N1 62.8(3) 2_556 2_556 ?
O1 Sm1 N1 63.6(3) . . ?
O1 Sm1 N1 72.9(4) 2_556 . ?
O5 Sm1 N1 137.3(3) 2_556 . ?
O5 Sm1 N1 75.0(3) . . ?
O3 Sm1 N1 62.8(4) . . ?
O3 Sm1 N1 137.7(4) 2_556 . ?
N1 Sm1 N1 116.3(5) 2_556 . ?
O1 Sm1 N2 134.3(2) . . ?
O1 Sm1 N2 134.3(2) 2_556 . ?
O5 Sm1 N2 63.3(2) 2_556 . ?
O5 Sm1 N2 63.3(2) . . ?
O3 Sm1 N2 74.5(2) . . ?
O3 Sm1 N2 74.5(2) 2_556 . ?
N1 Sm1 N2 121.9(3) 2_556 . ?
N1 Sm1 N2 121.9(3) . . ?
O11 Sm2 O11 127.4(5) 2_655 . ?
O11 Sm2 O9 146.1(3) 2_655 2_655 ?
O11 Sm2 O9 80.3(4) . 2_655 ?
O11 Sm2 O9 80.3(4) 2_655 . ?
O11 Sm2 O9 146.1(3) . . ?
O9 Sm2 O9 83.4(5) 2_655 . ?
O11 Sm2 O7 86.2(4) 2_655 . ?
O11 Sm2 O7 80.0(3) . . ?
O9 Sm2 O7 79.6(3) 2_655 . ?
O9 Sm2 O7 125.8(3) . . ?
O11 Sm2 O7 80.0(3) 2_655 2_655 ?
O11 Sm2 O7 86.2(4) . 2_655 ?
O9 Sm2 O7 125.8(3) 2_655 2_655 ?
O9 Sm2 O7 79.6(3) . 2_655 ?
O7 Sm2 O7 148.6(5) . 2_655 ?
O11 Sm2 N4 63.7(3) 2_655 . ?
O11 Sm2 N4 63.7(3) . . ?
O9 Sm2 N4 138.3(2) 2_655 . ?
O9 Sm2 N4 138.3(2) . . ?
O7 Sm2 N4 74.3(3) . . ?
O7 Sm2 N4 74.3(3) 2_655 . ?
O11 Sm2 N3 68.5(4) 2_655 . ?
O11 Sm2 N3 139.8(4) . . ?
O9 Sm2 N3 77.7(3) 2_655 . ?
O9 Sm2 N3 62.9(3) . . ?
O7 Sm2 N3 63.3(3) . . ?
O7 Sm2 N3 133.8(3) 2_655 . ?
N4 Sm2 N3 116.6(3) . . ?
O11 Sm2 N3 139.8(4) 2_655 2_655 ?
O11 Sm2 N3 68.5(4) . 2_655 ?
O9 Sm2 N3 62.9(3) 2_655 2_655 ?
O9 Sm2 N3 77.7(3) . 2_655 ?
O7 Sm2 N3 133.8(3) . 2_655 ?
O7 Sm2 N3 63.3(3) 2_655 2_655 ?
N4 Sm2 N3 116.6(3) . 2_655 ?
N3 Sm2 N3 126.7(5) . 2_655 ?
N7 Cu1 N5 159.9(5) . . ?
N7 Cu1 O6 98.4(4) . . ?
N5 Cu1 O6 100.8(4) . . ?
N8 Cu2 N6 160.1(5) 1_554 . ?
N8 Cu2 O8 109.3(4) 1_554 . ?
N6 Cu2 O8 90.4(4) . . ?
N10 Cu3 N9 163.0(5) 4 . ?
N10 Cu3 O10 104.0(5) 4 . ?
N9 Cu3 O10 91.6(4) . . ?
C2 N1 C6 118.2(12) . . ?
C2 N1 Sm1 120.7(9) . . ?
C6 N1 Sm1 120.9(9) . . ?
C9 N2 C9 118.9(16) 2_556 . ?
C9 N2 Sm1 120.6(8) 2_556 . ?
C9 N2 Sm1 120.6(8) . . ?
C17 N3 C13 122.2(12) . . ?
C17 N3 Sm2 118.7(9) . . ?
C13 N3 Sm2 117.8(9) . . ?
C20 N4 C20 120(2) 2_655 . ?
C20 N4 Sm2 120.2(10) 2_655 . ?
C20 N4 Sm2 120.2(10) . . ?
C27 N5 C23 115.8(12) . . ?
C27 N5 Cu1 124.3(10) . . ?
C23 N5 Cu1 119.5(10) . . ?
C32 N6 C28 115.9(12) . . ?
C32 N6 Cu2 123.6(10) . . ?
C28 N6 Cu2 120.3(10) . . ?
C37 N7 C33 116.8(11) . . ?
C37 N7 Cu1 120.0(9) . . ?
C33 N7 Cu1 123.0(9) . . ?
C38 N8 C42 113.9(11) . . ?
C38 N8 Cu2 121.3(9) . 1_556 ?
C42 N8 Cu2 124.8(10) . 1_556 ?
C43 N9 C47 117.2(12) . . ?
C43 N9 Cu3 115.5(9) . . ?
C47 N9 Cu3 126.6(10) . . ?
C52 N10 C48 114.9(12) . . ?
C52 N10 Cu3 122.4(10) . 4_556 ?
C48 N10 Cu3 122.7(10) . 4_556 ?
C1 O1 Sm1 126.2(9) . . ?
C7 O3 Sm1 125.0(10) . . ?
C8 O5 Sm1 124.3(8) . . ?
C8 O6 Cu1 101.0(8) . . ?
C12 O7 Sm2 124.9(9) . . ?
C12 O8 Cu2 136.0(10) . . ?
C18 O9 Sm2 126.2(8) . . ?
C18 O10 Cu3 147.3(9) . . ?
C19 O11 Sm2 125.3(10) . . ?
H13C O13 H13D 108.1 . . ?
H14C O14 H14D 108.3 . . ?
H15C O15 H15D 108.4 . . ?
H16C O16 H16D 108.0 . . ?
O2 C1 O1 126.6(14) . . ?
O2 C1 C2 118.5(13) . . ?
O1 C1 C2 114.8(12) . . ?
N1 C2 C3 122.5(14) . . ?
N1 C2 C1 114.5(12) . . ?
C3 C2 C1 122.9(14) . . ?
C4 C3 C2 119.4(16) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 119.3(15) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 118.6(15) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C5 121.9(14) . . ?
N1 C6 C7 113.1(12) . . ?
C5 C6 C7 125.0(14) . . ?
O3 C7 O4 125.7(16) . . ?
O3 C7 C6 117.4(14) . . ?
O4 C7 C6 116.7(14) . . ?
O5 C8 O6 124.8(12) . . ?
O5 C8 C9 117.6(12) . . ?
O6 C8 C9 117.7(12) . . ?
N2 C9 C10 121.8(13) . . ?
N2 C9 C8 113.8(12) . . ?
C10 C9 C8 124.3(13) . . ?
C9 C10 C11 119.9(15) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C10 118(2) 2_556 . ?
C10 C11 H11 121.1 2_556 . ?
C10 C11 H11 121.1 . . ?
O8 C12 O7 127.1(14) . . ?
O8 C12 C13 116.5(13) . . ?
O7 C12 C13 116.3(11) . . ?
N3 C13 C14 118.8(13) . . ?
N3 C13 C12 116.5(12) . . ?
C14 C13 C12 124.4(12) . . ?
C15 C14 C13 119.1(14) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.4(15) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 119.8(15) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
N3 C17 C16 120.4(14) . . ?
N3 C17 C18 115.2(12) . . ?
C16 C17 C18 124.2(13) . . ?
O10 C18 O9 128.9(13) . . ?
O10 C18 C17 115.9(12) . . ?
O9 C18 C17 115.2(11) . . ?
O12 C19 O11 127.0(16) . . ?
O12 C19 C20 117.8(15) . . ?
O11 C19 C20 115.2(13) . . ?
N4 C20 C21 122.0(17) . . ?
N4 C20 C19 114.9(14) . . ?
C21 C20 C19 123.1(15) . . ?
C20 C21 C22 119(2) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C21 118(3) . 2_655 ?
C21 C22 H22 121.1 . . ?
C21 C22 H22 121.1 2_655 . ?
C24 C23 N5 122.7(14) . . ?
C24 C23 H23 118.6 . . ?
N5 C23 H23 118.6 . . ?
C23 C24 C25 120.9(13) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 114.9(12) . . ?
C24 C25 C30 122.8(13) . . ?
C26 C25 C30 122.3(13) . . ?
C27 C26 C25 118.8(13) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
N5 C27 C26 126.9(13) . . ?
N5 C27 H27 116.5 . . ?
C26 C27 H27 116.5 . . ?
N6 C28 C29 123.2(14) . . ?
N6 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
C28 C29 C30 119.4(13) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 117.0(12) . . ?
C31 C30 C25 121.2(12) . . ?
C29 C30 C25 121.8(12) . . ?
C32 C31 C30 117.8(14) . . ?
C32 C31 H31 121.1 . . ?
C30 C31 H31 121.1 . . ?
N6 C32 C31 126.7(14) . . ?
N6 C32 H32 116.6 . . ?
C31 C32 H32 116.6 . . ?
C34 C33 N7 122.4(13) . . ?
C34 C33 H33 118.8 . . ?
N7 C33 H33 118.8 . . ?
C33 C34 C35 120.9(13) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 118.5(13) . . ?
C34 C35 C40 122.9(12) . . ?
C36 C35 C40 118.6(12) . . ?
C35 C36 C37 118.0(13) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
N7 C37 C36 123.3(12) . . ?
N7 C37 H37 118.3 . . ?
C36 C37 H37 118.3 . . ?
N8 C38 C39 122.5(12) . . ?
N8 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C40 C39 C38 121.9(12) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C41 C40 C39 114.4(12) . . ?
C41 C40 C35 122.7(11) . . ?
C39 C40 C35 122.8(12) . . ?
C42 C41 C40 122.0(13) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C41 C42 N8 125.2(13) . . ?
C41 C42 H42 117.4 . . ?
N8 C42 H42 117.4 . . ?
N9 C43 C44 121.5(13) . . ?
N9 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C45 120.9(13) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 115.9(13) . . ?
C46 C45 C50 124.1(13) . . ?
C44 C45 C50 119.9(13) . . ?
C45 C46 C47 120.0(14) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
N9 C47 C46 124.4(13) . . ?
N9 C47 H47 117.8 . . ?
C46 C47 H47 117.8 . . ?
N10 C48 C49 123.7(14) . . ?
N10 C48 H48 118.1 . . ?
C49 C48 H48 118.1 . . ?
C48 C49 C50 120.2(14) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C51 C50 C49 117.2(13) . . ?
C51 C50 C45 120.0(13) . . ?
C49 C50 C45 122.7(13) . . ?
C50 C51 C52 120.0(13) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
N10 C52 C51 123.8(13) . . ?
N10 C52 H52 118.1 . . ?
C51 C52 H52 118.1 . . ?
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 2.437(10) . ?
Sm1 O1 2.437(10) 2_556 ?
Sm1 O5 2.462(9) 2_556 ?
Sm1 O5 2.462(9) . ?
Sm1 O3 2.476(10) . ?
Sm1 O3 2.476(10) 2_556 ?
Sm1 N1 2.528(11) 2_556 ?
Sm1 N1 2.528(12) . ?
Sm1 N2 2.529(15) . ?
Sm2 O11 2.446(10) 2_655 ?
Sm2 O11 2.446(10) . ?
Sm2 O9 2.455(10) 2_655 ?
Sm2 O9 2.455(10) . ?
Sm2 O7 2.477(10) . ?
Sm2 O7 2.477(10) 2_655 ?
Sm2 N4 2.527(19) . ?
Sm2 N3 2.575(11) . ?
Sm2 N3 2.575(11) 2_655 ?
Cu1 N7 1.921(11) . ?
Cu1 N5 1.938(12) . ?
Cu1 O6 2.249(10) . ?
Cu2 N8 1.888(11) 1_554 ?
Cu2 N6 1.941(11) . ?
Cu2 O8 2.266(11) . ?
Cu3 N10 1.882(12) 4 ?
Cu3 N9 1.915(12) . ?
Cu3 O10 2.271(10) . ?
N1 C2 1.330(19) . ?
N1 C6 1.345(18) . ?
N2 C9 1.346(15) 2_556 ?
N2 C9 1.346(15) . ?
N3 C17 1.319(19) . ?
N3 C13 1.339(17) . ?
N4 C20 1.322(18) 2_655 ?
N4 C20 1.322(18) . ?
N5 C27 1.29(2) . ?
N5 C23 1.374(19) . ?
N6 C32 1.287(19) . ?
N6 C28 1.336(19) . ?
N7 C37 1.311(19) . ?
N7 C33 1.370(16) . ?
N8 C38 1.329(18) . ?
N8 C42 1.395(18) . ?
N8 Cu2 1.888(11) 1_556 ?
N9 C43 1.345(19) . ?
N9 C47 1.348(19) . ?
N10 C52 1.352(18) . ?
N10 C48 1.356(19) . ?
N10 Cu3 1.882(12) 4_556 ?
O1 C1 1.273(17) . ?
O2 C1 1.231(17) . ?
O3 C7 1.222(18) . ?
O4 C7 1.285(19) . ?
O5 C8 1.257(17) . ?
O6 C8 1.272(16) . ?
O7 C12 1.260(17) . ?
O8 C12 1.243(16) . ?
O9 C18 1.254(16) . ?
O10 C18 1.237(16) . ?
O11 C19 1.256(19) . ?
O12 C19 1.237(18) . ?
O13 H13C 0.8500 . ?
O13 H13D 0.8499 . ?
O14 H14C 0.8500 . ?
O14 H14D 0.8500 . ?
O15 H15C 0.8500 . ?
O15 H15D 0.8500 . ?
O16 H16C 0.8499 . ?
O16 H16D 0.8500 . ?
C1 C2 1.53(2) . ?
C2 C3 1.38(2) . ?
C3 C4 1.37(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.40(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.51(2) . ?
C8 C9 1.490(18) . ?
C9 C10 1.38(2) . ?
C10 C11 1.39(2) . ?
C10 H10 0.9300 . ?
C11 C10 1.39(2) 2_556 ?
C11 H11 0.9300 . ?
C12 C13 1.49(2) . ?
C13 C14 1.42(2) . ?
C14 C15 1.37(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.38(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.38(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.525(19) . ?
C19 C20 1.53(2) . ?
C20 C21 1.37(2) . ?
C21 C22 1.38(2) . ?
C21 H21 0.9300 . ?
C22 C21 1.38(2) 2_655 ?
C22 H22 0.9300 . ?
C23 C24 1.37(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.40(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.43(2) . ?
C25 C30 1.469(18) . ?
C26 C27 1.36(2) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.374(19) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(19) . ?
C29 H29 0.9300 . ?
C30 C31 1.38(2) . ?
C31 C32 1.37(2) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.351(18) . ?
C33 H33 0.9300 . ?
C34 C35 1.36(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.371(19) . ?
C35 C40 1.502(18) . ?
C36 C37 1.418(19) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.413(19) . ?
C38 H38 0.9300 . ?
C39 C40 1.389(19) . ?
C39 H39 0.9300 . ?
C40 C41 1.375(18) . ?
C41 C42 1.329(19) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.40(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.43(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.38(2) . ?
C45 C50 1.490(19) . ?
C46 C47 1.38(2) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.37(2) . ?
C48 H48 0.9300 . ?
C49 C50 1.39(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.36(2) . ?
C51 C52 1.390(19) . ?
C51 H51 0.9300 . ?
C52 H52 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Sm1 N1 C2 -2.6(10) . . . . ?
O1 Sm1 N1 C2 97.8(11) 2_556 . . . ?
O5 Sm1 N1 C2 146.0(9) 2_556 . . . ?
O5 Sm1 N1 C2 -85.8(10) . . . . ?
O3 Sm1 N1 C2 -177.9(11) . . . . ?
O3 Sm1 N1 C2 -27.7(13) 2_556 . . . ?
N1 Sm1 N1 C2 49.8(9) 2_556 . . . ?
N2 Sm1 N1 C2 -130.2(9) . . . . ?
O1 Sm1 N1 C6 -178.9(11) . . . . ?
O1 Sm1 N1 C6 -78.5(10) 2_556 . . . ?
O5 Sm1 N1 C6 -30.3(13) 2_556 . . . ?
O5 Sm1 N1 C6 97.9(11) . . . . ?
O3 Sm1 N1 C6 5.9(10) . . . . ?
O3 Sm1 N1 C6 156.0(9) 2_556 . . . ?
N1 Sm1 N1 C6 -126.4(11) 2_556 . . . ?
N2 Sm1 N1 C6 53.6(11) . . . . ?
O1 Sm1 N2 C9 150.5(8) . . . 2_556 ?
O1 Sm1 N2 C9 -29.5(8) 2_556 . . 2_556 ?
O5 Sm1 N2 C9 4.3(7) 2_556 . . 2_556 ?
O5 Sm1 N2 C9 -175.7(7) . . . 2_556 ?
O3 Sm1 N2 C9 -83.6(7) . . . 2_556 ?
O3 Sm1 N2 C9 96.4(7) 2_556 . . 2_556 ?
N1 Sm1 N2 C9 53.3(7) 2_556 . . 2_556 ?
N1 Sm1 N2 C9 -126.7(7) . . . 2_556 ?
O1 Sm1 N2 C9 -29.5(8) . . . . ?
O1 Sm1 N2 C9 150.5(8) 2_556 . . . ?
O5 Sm1 N2 C9 -175.7(7) 2_556 . . . ?
O5 Sm1 N2 C9 4.3(7) . . . . ?
O3 Sm1 N2 C9 96.4(7) . . . . ?
O3 Sm1 N2 C9 -83.6(7) 2_556 . . . ?
N1 Sm1 N2 C9 -126.7(7) 2_556 . . . ?
N1 Sm1 N2 C9 53.3(7) . . . . ?
O11 Sm2 N3 C17 -78.2(11) 2_655 . . . ?
O11 Sm2 N3 C17 158.7(10) . . . . ?
O9 Sm2 N3 C17 100.5(11) 2_655 . . . ?
O9 Sm2 N3 C17 11.7(10) . . . . ?
O7 Sm2 N3 C17 -175.0(12) . . . . ?
O7 Sm2 N3 C17 -27.8(13) 2_655 . . . ?
N4 Sm2 N3 C17 -121.3(11) . . . . ?
N3 Sm2 N3 C17 58.7(11) 2_655 . . . ?
O11 Sm2 N3 C13 89.3(11) 2_655 . . . ?
O11 Sm2 N3 C13 -33.8(13) . . . . ?
O9 Sm2 N3 C13 -92.0(10) 2_655 . . . ?
O9 Sm2 N3 C13 179.2(12) . . . . ?
O7 Sm2 N3 C13 -7.5(10) . . . . ?
O7 Sm2 N3 C13 139.7(10) 2_655 . . . ?
N4 Sm2 N3 C13 46.2(11) . . . . ?
N3 Sm2 N3 C13 -133.8(11) 2_655 . . . ?
O11 Sm2 N4 C20 -3.2(8) 2_655 . . 2_655 ?
O11 Sm2 N4 C20 176.8(8) . . . 2_655 ?
O9 Sm2 N4 C20 143.7(8) 2_655 . . 2_655 ?
O9 Sm2 N4 C20 -36.3(8) . . . 2_655 ?
O7 Sm2 N4 C20 90.4(8) . . . 2_655 ?
O7 Sm2 N4 C20 -89.6(8) 2_655 . . 2_655 ?
N3 Sm2 N4 C20 41.9(8) . . . 2_655 ?
N3 Sm2 N4 C20 -138.1(8) 2_655 . . 2_655 ?
O11 Sm2 N4 C20 176.8(8) 2_655 . . . ?
O11 Sm2 N4 C20 -3.2(8) . . . . ?
O9 Sm2 N4 C20 -36.3(8) 2_655 . . . ?
O9 Sm2 N4 C20 143.7(8) . . . . ?
O7 Sm2 N4 C20 -89.6(8) . . . . ?
O7 Sm2 N4 C20 90.4(8) 2_655 . . . ?
N3 Sm2 N4 C20 -138.1(8) . . . . ?
N3 Sm2 N4 C20 41.9(8) 2_655 . . . ?
N7 Cu1 N5 C27 61(2) . . . . ?
O6 Cu1 N5 C27 -102.2(12) . . . . ?
N7 Cu1 N5 C23 -126.9(16) . . . . ?
O6 Cu1 N5 C23 70.3(12) . . . . ?
N8 Cu2 N6 C32 50(2) 1_554 . . . ?
O8 Cu2 N6 C32 -138.0(13) . . . . ?
N8 Cu2 N6 C28 -134.7(16) 1_554 . . . ?
O8 Cu2 N6 C28 37.4(12) . . . . ?
N5 Cu1 N7 C37 -51(2) . . . . ?
O6 Cu1 N7 C37 111.7(11) . . . . ?
N5 Cu1 N7 C33 134.5(15) . . . . ?
O6 Cu1 N7 C33 -62.6(11) . . . . ?
N10 Cu3 N9 C43 -118.9(18) 4 . . . ?
O10 Cu3 N9 C43 38.2(11) . . . . ?
N10 Cu3 N9 C47 71(2) 4 . . . ?
O10 Cu3 N9 C47 -132.0(13) . . . . ?
O1 Sm1 O1 C1 -69.4(10) 2_556 . . . ?
O5 Sm1 O1 C1 -137.7(10) 2_556 . . . ?
O5 Sm1 O1 C1 80.0(10) . . . . ?
O3 Sm1 O1 C1 6.0(12) . . . . ?
O3 Sm1 O1 C1 163.7(11) 2_556 . . . ?
N1 Sm1 O1 C1 -131.2(11) 2_556 . . . ?
N1 Sm1 O1 C1 0.8(10) . . . . ?
N2 Sm1 O1 C1 110.6(10) . . . . ?
O1 Sm1 O3 C7 -13.7(13) . . . . ?
O1 Sm1 O3 C7 68.6(12) 2_556 . . . ?
O5 Sm1 O3 C7 147.6(12) 2_556 . . . ?
O5 Sm1 O3 C7 -84.2(12) . . . . ?
O3 Sm1 O3 C7 -147.8(12) 2_556 . . . ?
N1 Sm1 O3 C7 91.6(13) 2_556 . . . ?
N1 Sm1 O3 C7 -8.5(11) . . . . ?
N2 Sm1 O3 C7 -147.8(12) . . . . ?
O1 Sm1 O5 C8 149.2(11) . . . . ?
O1 Sm1 O5 C8 -138.6(10) 2_556 . . . ?
O5 Sm1 O5 C8 -6.7(9) 2_556 . . . ?
O3 Sm1 O5 C8 -81.9(10) . . . . ?
O3 Sm1 O5 C8 70.3(10) 2_556 . . . ?
N1 Sm1 O5 C8 102.3(11) 2_556 . . . ?
N1 Sm1 O5 C8 -145.1(11) . . . . ?
N2 Sm1 O5 C8 -6.7(9) . . . . ?
N7 Cu1 O6 C8 87.3(9) . . . . ?
N5 Cu1 O6 C8 -98.6(9) . . . . ?
O11 Sm2 O7 C12 -66.0(12) 2_655 . . . ?
O11 Sm2 O7 C12 164.9(13) . . . . ?
O9 Sm2 O7 C12 83.0(12) 2_655 . . . ?
O9 Sm2 O7 C12 9.1(14) . . . . ?
O7 Sm2 O7 C12 -129.8(12) 2_655 . . . ?
N4 Sm2 O7 C12 -129.8(12) . . . . ?
N3 Sm2 O7 C12 1.7(11) . . . . ?
N3 Sm2 O7 C12 118.1(12) 2_655 . . . ?
N8 Cu2 O8 C12 28.9(17) 1_554 . . . ?
N6 Cu2 O8 C12 -148.2(16) . . . . ?
O11 Sm2 O9 C18 61.4(11) 2_655 . . . ?
O11 Sm2 O9 C18 -150.3(11) . . . . ?
O9 Sm2 O9 C18 -88.8(11) 2_655 . . . ?
O7 Sm2 O9 C18 -16.7(13) . . . . ?
O7 Sm2 O9 C18 142.9(12) 2_655 . . . ?
N4 Sm2 O9 C18 91.2(11) . . . . ?
N3 Sm2 O9 C18 -9.3(11) . . . . ?
N3 Sm2 O9 C18 -152.4(12) 2_655 . . . ?
N10 Cu3 O10 C18 -27.8(19) 4 . . . ?
N9 Cu3 O10 C18 159.0(19) . . . . ?
O11 Sm2 O11 C19 7.2(11) 2_655 . . . ?
O9 Sm2 O11 C19 165.5(12) 2_655 . . . ?
O9 Sm2 O11 C19 -132.2(11) . . . . ?
O7 Sm2 O11 C19 84.5(12) . . . . ?
O7 Sm2 O11 C19 -67.2(12) 2_655 . . . ?
N4 Sm2 O11 C19 7.2(11) . . . . ?
N3 Sm2 O11 C19 108.1(12) . . . . ?
N3 Sm2 O11 C19 -130.0(12) 2_655 . . . ?
Sm1 O1 C1 O2 -177.5(10) . . . . ?
Sm1 O1 C1 C2 0.8(16) . . . . ?
C6 N1 C2 C3 3(2) . . . . ?
Sm1 N1 C2 C3 -173.5(11) . . . . ?
C6 N1 C2 C1 -179.7(12) . . . . ?
Sm1 N1 C2 C1 3.9(16) . . . . ?
O2 C1 C2 N1 175.4(12) . . . . ?
O1 C1 C2 N1 -3.0(17) . . . . ?
O2 C1 C2 C3 -7(2) . . . . ?
O1 C1 C2 C3 174.3(13) . . . . ?
N1 C2 C3 C4 -3(2) . . . . ?
C1 C2 C3 C4 179.8(14) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C2 N1 C6 C5 -1(2) . . . . ?
Sm1 N1 C6 C5 175.3(11) . . . . ?
C2 N1 C6 C7 179.7(12) . . . . ?
Sm1 N1 C6 C7 -3.9(16) . . . . ?
C4 C5 C6 N1 -1(2) . . . . ?
C4 C5 C6 C7 178.6(15) . . . . ?
Sm1 O3 C7 O4 -175.3(12) . . . . ?
Sm1 O3 C7 C6 9.8(19) . . . . ?
N1 C6 C7 O3 -3(2) . . . . ?
C5 C6 C7 O3 177.4(15) . . . . ?
N1 C6 C7 O4 -178.8(14) . . . . ?
C5 C6 C7 O4 2(2) . . . . ?
Sm1 O5 C8 O6 -172.6(10) . . . . ?
Sm1 O5 C8 C9 8.3(17) . . . . ?
Cu1 O6 C8 O5 6.3(16) . . . . ?
Cu1 O6 C8 C9 -174.6(10) . . . . ?
C9 N2 C9 C10 -0.2(11) 2_556 . . . ?
Sm1 N2 C9 C10 179.8(11) . . . . ?
C9 N2 C9 C8 177.7(13) 2_556 . . . ?
Sm1 N2 C9 C8 -2.3(13) . . . . ?
O5 C8 C9 N2 -3.6(17) . . . . ?
O6 C8 C9 N2 177.2(11) . . . . ?
O5 C8 C9 C10 174.2(14) . . . . ?
O6 C8 C9 C10 -5(2) . . . . ?
N2 C9 C10 C11 0(2) . . . . ?
C8 C9 C10 C11 -177.3(12) . . . . ?
C9 C10 C11 C10 -0.2(10) . . . 2_556 ?
Cu2 O8 C12 O7 -5(3) . . . . ?
Cu2 O8 C12 C13 178.8(11) . . . . ?
Sm2 O7 C12 O8 -172.4(12) . . . . ?
Sm2 O7 C12 C13 3.6(19) . . . . ?
C17 N3 C13 C14 5(2) . . . . ?
Sm2 N3 C13 C14 -161.7(12) . . . . ?
C17 N3 C13 C12 179.3(14) . . . . ?
Sm2 N3 C13 C12 12.3(17) . . . . ?
O8 C12 C13 N3 165.8(14) . . . . ?
O7 C12 C13 N3 -11(2) . . . . ?
O8 C12 C13 C14 -21(2) . . . . ?
O7 C12 C13 C14 162.9(15) . . . . ?
N3 C13 C14 C15 -4(2) . . . . ?
C12 C13 C14 C15 -177.3(16) . . . . ?
C13 C14 C15 C16 2(3) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?
C13 N3 C17 C16 -4(2) . . . . ?
Sm2 N3 C17 C16 162.5(12) . . . . ?
C13 N3 C17 C18 179.5(13) . . . . ?
Sm2 N3 C17 C18 -13.6(17) . . . . ?
C15 C16 C17 N3 2(3) . . . . ?
C15 C16 C17 C18 177.7(16) . . . . ?
Cu3 O10 C18 O9 9(3) . . . . ?
Cu3 O10 C18 C17 -172.0(13) . . . . ?
Sm2 O9 C18 O10 -175.3(11) . . . . ?
Sm2 O9 C18 C17 6.1(18) . . . . ?
N3 C17 C18 O10 -173.2(13) . . . . ?
C16 C17 C18 O10 11(2) . . . . ?
N3 C17 C18 O9 6(2) . . . . ?
C16 C17 C18 O9 -170.3(15) . . . . ?
Sm2 O11 C19 O12 171.4(11) . . . . ?
Sm2 O11 C19 C20 -9.6(18) . . . . ?
C20 N4 C20 C21 -2.1(13) 2_655 . . . ?
Sm2 N4 C20 C21 177.9(13) . . . . ?
C20 N4 C20 C19 -179.8(15) 2_655 . . . ?
Sm2 N4 C20 C19 0.2(15) . . . . ?
O12 C19 C20 N4 -175.3(12) . . . . ?
O11 C19 C20 N4 5.7(19) . . . . ?
O12 C19 C20 C21 7(2) . . . . ?
O11 C19 C20 C21 -172.0(16) . . . . ?
N4 C20 C21 C22 4(3) . . . . ?
C19 C20 C21 C22 -178.4(13) . . . . ?
C20 C21 C22 C21 -2.0(12) . . . 2_655 ?
C27 N5 C23 C24 1(2) . . . . ?
Cu1 N5 C23 C24 -172.0(12) . . . . ?
N5 C23 C24 C25 -1(2) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C23 C24 C25 C30 178.8(15) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C30 C25 C26 C27 -178.1(14) . . . . ?
C23 N5 C27 C26 0(2) . . . . ?
Cu1 N5 C27 C26 172.5(12) . . . . ?
C25 C26 C27 N5 -1(2) . . . . ?
C32 N6 C28 C29 2(2) . . . . ?
Cu2 N6 C28 C29 -174.1(12) . . . . ?
N6 C28 C29 C30 -2(2) . . . . ?
C28 C29 C30 C31 2(2) . . . . ?
C28 C29 C30 C25 -178.2(14) . . . . ?
C24 C25 C30 C31 -25(2) . . . . ?
C26 C25 C30 C31 153.6(15) . . . . ?
C24 C25 C30 C29 154.6(15) . . . . ?
C26 C25 C30 C29 -27(2) . . . . ?
C29 C30 C31 C32 -2(2) . . . . ?
C25 C30 C31 C32 178.1(15) . . . . ?
C28 N6 C32 C31 -2(3) . . . . ?
Cu2 N6 C32 C31 173.8(13) . . . . ?
C30 C31 C32 N6 2(3) . . . . ?
C37 N7 C33 C34 -4(2) . . . . ?
Cu1 N7 C33 C34 170.1(11) . . . . ?
N7 C33 C34 C35 3(2) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C33 C34 C35 C40 -177.6(13) . . . . ?
C34 C35 C36 C37 -2(2) . . . . ?
C40 C35 C36 C37 176.4(13) . . . . ?
C33 N7 C37 C36 3(2) . . . . ?
Cu1 N7 C37 C36 -171.7(11) . . . . ?
C35 C36 C37 N7 0(2) . . . . ?
C42 N8 C38 C39 -3(2) . . . . ?
Cu2 N8 C38 C39 178.8(11) 1_556 . . . ?
N8 C38 C39 C40 0(2) . . . . ?
C38 C39 C40 C41 3(2) . . . . ?
C38 C39 C40 C35 -176.1(13) . . . . ?
C34 C35 C40 C41 27(2) . . . . ?
C36 C35 C40 C41 -151.3(14) . . . . ?
C34 C35 C40 C39 -154.7(14) . . . . ?
C36 C35 C40 C39 27(2) . . . . ?
C39 C40 C41 C42 -2(2) . . . . ?
C35 C40 C41 C42 176.7(13) . . . . ?
C40 C41 C42 N8 -1(2) . . . . ?
C38 N8 C42 C41 4(2) . . . . ?
Cu2 N8 C42 C41 -178.1(11) 1_556 . . . ?
C47 N9 C43 C44 0(2) . . . . ?
Cu3 N9 C43 C44 -170.8(12) . . . . ?
N9 C43 C44 C45 0(2) . . . . ?
C43 C44 C45 C46 -1(2) . . . . ?
C43 C44 C45 C50 -178.8(14) . . . . ?
C44 C45 C46 C47 1(2) . . . . ?
C50 C45 C46 C47 178.6(14) . . . . ?
C43 N9 C47 C46 0(2) . . . . ?
Cu3 N9 C47 C46 169.6(12) . . . . ?
C45 C46 C47 N9 0(2) . . . . ?
C52 N10 C48 C49 -3(2) . . . . ?
Cu3 N10 C48 C49 177.4(13) 4_556 . . . ?
N10 C48 C49 C50 0(3) . . . . ?
C48 C49 C50 C51 3(2) . . . . ?
C48 C49 C50 C45 -176.0(15) . . . . ?
C46 C45 C50 C51 24(2) . . . . ?
C44 C45 C50 C51 -158.5(14) . . . . ?
C46 C45 C50 C49 -156.7(16) . . . . ?
C44 C45 C50 C49 21(2) . . . . ?
C49 C50 C51 C52 -2(2) . . . . ?
C45 C50 C51 C52 177.0(14) . . . . ?
C48 N10 C52 C51 5(2) . . . . ?
Cu3 N10 C52 C51 -176.3(11) 4_556 . . . ?
C50 C51 C52 N10 -2(2) . . . . ?
