#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:32:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180399 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/68/7206824.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_7206824
loop_
_publ_author_name
'Zhang, Man-Bo'
'Chen, Hao-Min'
'Hu, Rui-Xiang'
'Chen, Zi-Lu'
_publ_section_title
;
 Heterometallic coordination polymers containing unique inorganic chain of
 [Lniii2Cuii3(OH)4]: syntheses, structures and magnetism
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              7019
_journal_paper_doi               10.1039/c1ce05825h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C384 H292 Cu12 N32 O88 Sm8'
_chemical_formula_weight         8727.98
_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                 120.174(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   15.2027(19)
_cell_length_b                   29.845(4)
_cell_length_c                   21.4094(18)
_cell_measurement_reflns_used    19324
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.5226
_cell_measurement_theta_min      3.0063
_cell_volume                     8397.8(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      133(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73253
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.208
_exptl_absorpt_correction_T_max  0.5768
_exptl_absorpt_correction_T_min  0.5384
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4367
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.913
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1226
_refine_ls_number_reflns         19116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0467P)²+23.2678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                15813
_reflns_number_total             19116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05825h.txt
_cod_data_source_block           Sm3
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        8397.8(17)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7206824
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
Sm1 Sm 0.376650(17) -0.536010(7) 0.939228(12) 0.01225(7) Uani 1 1 d .
Sm2 Sm 0.133378(17) -0.468562(7) 0.560169(12) 0.01178(7) Uani 1 1 d .
Cu1 Cu 0.47151(4) -0.458957(18) 0.86486(3) 0.01350(12) Uani 1 1 d .
Cu2 Cu 0.24630(4) -0.497503(18) 0.75439(3) 0.01404(12) Uani 1 1 d .
Cu3 Cu 0.01810(4) -0.535758(18) 0.63459(3) 0.01311(12) Uani 1 1 d .
O1 O 0.7195(3) -0.52469(12) 0.45916(17) 0.0186(7) Uani 1 1 d .
O2 O 0.8637(3) -0.49392(12) 0.54233(17) 0.0195(7) Uani 1 1 d .
O3 O 0.4832(3) -0.58801(11) 0.92625(19) 0.0215(7) Uani 1 1 d .
O4 O 0.4585(3) -0.59284(12) 0.8144(2) 0.0270(8) Uani 1 1 d .
O5 O 0.5138(3) -0.39644(11) 0.88103(17) 0.0191(7) Uani 1 1 d .
O6 O 0.6309(3) -0.39720(11) 0.99822(18) 0.0227(8) Uani 1 1 d .
O7 O 0.2107(2) -0.56163(11) 0.72900(17) 0.0168(7) Uani 1 1 d .
O8 O 0.2509(3) -0.58040(11) 0.84046(17) 0.0190(7) Uani 1 1 d .
O9 O 0.2863(3) -0.43397(11) 0.77178(17) 0.0182(7) Uani 1 1 d .
O10 O 0.2568(2) -0.42492(11) 0.65954(17) 0.0183(7) Uani 1 1 d .
O11 O -0.0239(3) -0.59849(11) 0.61979(17) 0.0172(7) Uani 1 1 d .
O12 O -0.1471(3) -0.59814(11) 0.50338(18) 0.0206(7) Uani 1 1 d .
O13 O 0.0265(3) -0.41149(11) 0.56611(17) 0.0192(7) Uani 1 1 d .
O14 O 0.0333(3) -0.40394(12) 0.67200(19) 0.0242(8) Uani 1 1 d .
O15 O -0.2244(3) -0.46728(12) 1.04233(17) 0.0200(7) Uani 1 1 d .
O16 O -0.3666(3) -0.49966(12) 0.96072(18) 0.0214(7) Uani 1 1 d .
O17 O 0.5436(2) -0.53629(10) 1.04999(16) 0.0149(7) Uani 1 1 d .
H17B H 0.5444 -0.5561 1.0293 0.022 Uiso 1 1 d R
O18 O 0.3846(2) -0.51245(10) 0.83076(16) 0.0136(6) Uani 1 1 d .
H18B H 0.4100 -0.5309 0.8108 0.020 Uiso 1 1 d R
O19 O 0.1150(2) -0.48553(10) 0.67024(16) 0.0142(6) Uani 1 1 d .
H19B H 0.0905 -0.4562 0.6588 0.021 Uiso 1 1 d R
O20 O 0.0324(2) -0.53460(10) 0.54945(16) 0.0130(6) Uani 1 1 d .
H20B H 0.0516 -0.5612 0.5320 0.020 Uiso 1 1 d R
O21 O 0.2263(3) -0.48280(11) 0.85655(17) 0.0192(7) Uani 1 1 d .
H21C H 0.2331 -0.4584 0.8704 0.029 Uiso 1 1 d R
H21B H 0.1660 -0.4863 0.8629 0.029 Uiso 1 1 d R
O22 O 0.2504(3) -0.53124(11) 0.62853(18) 0.0203(7) Uani 1 1 d .
H22B H 0.2706 -0.5431 0.6034 0.031 Uiso 1 1 d R
H22C H 0.2424 -0.5545 0.6486 0.031 Uiso 1 1 d R
N1 N 0.5163(3) -0.46128(13) 0.7913(2) 0.0154(8) Uani 1 1 d .
N2 N 0.5189(4) -0.89598(16) 0.9306(3) 0.0384(12) Uani 1 1 d .
N3 N 0.6702(4) -0.09523(15) 0.9193(3) 0.0294(10) Uani 1 1 d .
N4 N 0.1481(5) -0.87169(19) 0.6754(4) 0.064(2) Uani 1 1 d .
N5 N 0.3203(4) -0.12439(16) 0.7762(3) 0.0354(12) Uani 1 1 d .
N6 N -0.2084(4) -0.89691(15) 0.5976(3) 0.0303(11) Uani 1 1 d .
N7 N -0.0045(5) -0.10334(17) 0.5609(3) 0.0514(16) Uani 1 1 d .
N8 N -0.0214(3) -0.53026(13) 0.7114(2) 0.0161(8) Uani 1 1 d .
C1 C 0.4668(4) -0.48486(18) 0.7307(3) 0.0219(11) Uani 1 1 d .
H1A H 0.4057 -0.4985 0.7197 0.033(17) Uiso 1 1 d R
C2 C 0.5018(4) -0.49032(18) 0.6824(3) 0.0234(11) Uani 1 1 d .
H2A H 0.4638 -0.5066 0.6399 0.025(15) Uiso 1 1 d R
C3 C 0.5936(4) -0.47105(16) 0.6968(3) 0.0171(10) Uani 1 1 d .
C4 C 0.6434(4) -0.44514(18) 0.7595(3) 0.0226(11) Uani 1 1 d .
H4A H 0.7035 -0.4304 0.7710 0.027 Uiso 1 1 d R
C5 C 0.6019(4) -0.44066(18) 0.8037(3) 0.0227(11) Uani 1 1 d .
H5A H 0.6351 -0.4223 0.8443 0.012(12) Uiso 1 1 d R
C6 C 0.6375(4) -0.47886(17) 0.6500(3) 0.0190(10) Uani 1 1 d .
C7 C 0.6004(5) -0.51234(19) 0.5979(3) 0.0325(14) Uani 1 1 d .
H7A H 0.5465 -0.5300 0.5921 0.07(3) Uiso 1 1 d R
C8 C 0.6418(4) -0.5199(2) 0.5547(3) 0.0314(13) Uani 1 1 d .
H8A H 0.6146 -0.5419 0.5190 0.021(14) Uiso 1 1 d R
C9 C 0.7233(4) -0.49463(16) 0.5637(3) 0.0188(10) Uani 1 1 d .
C10 C 0.7610(4) -0.46109(18) 0.6146(3) 0.0236(11) Uani 1 1 d .
H10A H 0.8167 -0.4444 0.6214 0.033(16) Uiso 1 1 d R
C11 C 0.7174(4) -0.45265(19) 0.6566(3) 0.0254(12) Uani 1 1 d .
H11A H 0.7421 -0.4294 0.6902 0.05(2) Uiso 1 1 d R
C12 C 0.7708(4) -0.50492(16) 0.5186(3) 0.0185(10) Uani 1 1 d .
C13 C 0.5499(4) -0.87617(19) 0.8895(4) 0.0346(14) Uani 1 1 d .
H13A H 0.5789 -0.8939 0.8687 0.06(2) Uiso 1 1 d R
C14 C 0.5400(4) -0.83023(18) 0.8752(3) 0.0288(12) Uani 1 1 d .
H14A H 0.5621 -0.8178 0.8455 0.023(15) Uiso 1 1 d R
C15 C 0.4993(4) -0.80317(18) 0.9069(3) 0.0269(12) Uani 1 1 d .
C16 C 0.4651(5) -0.8242(2) 0.9484(4) 0.0388(15) Uani 1 1 d .
H16A H 0.4347 -0.8077 0.9694 0.05(2) Uiso 1 1 d R
C17 C 0.4763(6) -0.8700(2) 0.9582(4) 0.0484(18) Uani 1 1 d .
H17A H 0.4520 -0.8836 0.9858 0.04(2) Uiso 1 1 d R
C18 C 0.4931(4) -0.75362(18) 0.8973(3) 0.0256(11) Uani 1 1 d .
C19 C 0.4775(4) -0.73375(19) 0.8330(3) 0.0300(12) Uani 1 1 d .
H19A H 0.4700 -0.7518 0.7950 0.05(2) Uiso 1 1 d R
C20 C 0.4726(4) -0.68756(17) 0.8247(3) 0.0248(11) Uani 1 1 d .
H20A H 0.4611 -0.6747 0.7814 0.018(14) Uiso 1 1 d R
C21 C 0.4862(4) -0.66042(16) 0.8817(3) 0.0209(10) Uani 1 1 d .
C22 C 0.5032(4) -0.67956(17) 0.9458(3) 0.0243(11) Uani 1 1 d .
H22A H 0.5125 -0.6613 0.9840 0.039(18) Uiso 1 1 d R
C23 C 0.5063(4) -0.72562(18) 0.9532(3) 0.0262(12) Uani 1 1 d .
H23A H 0.5171 -0.7381 0.9965 0.040(18) Uiso 1 1 d R
C24 C 0.4754(3) -0.60917(15) 0.8722(3) 0.0151(9) Uani 1 1 d .
C25 C 0.5831(5) -0.1165(2) 0.8737(3) 0.0374(14) Uani 1 1 d .
H25A H 0.5296 -0.0998 0.8386 0.045 Uiso 1 1 d R
C26 C 0.5698(4) -0.16210(19) 0.8756(3) 0.0334(14) Uani 1 1 d .
H26A H 0.5078 -0.1752 0.8437 0.040 Uiso 1 1 d R
C27 C 0.6494(4) -0.18859(16) 0.9259(3) 0.0199(10) Uani 1 1 d .
C28 C 0.7378(4) -0.16658(18) 0.9738(3) 0.0258(11) Uani 1 1 d .
H28A H 0.7927 -0.1827 1.0091 0.031 Uiso 1 1 d R
C29 C 0.7453(4) -0.12075(18) 0.9686(3) 0.0292(12) Uani 1 1 d .
H29A H 0.8053 -0.1068 1.0021 0.035 Uiso 1 1 d R
C30 C 0.6372(4) -0.23771(16) 0.9278(3) 0.0210(10) Uani 1 1 d .
C31 C 0.6902(4) -0.26140(18) 0.9915(3) 0.0312(13) Uani 1 1 d .
H31A H 0.7380 -0.2468 1.0334 0.037 Uiso 1 1 d R
C32 C 0.6738(4) -0.30658(18) 0.9938(3) 0.0311(13) Uani 1 1 d .
H32A H 0.7111 -0.3221 1.0372 0.037 Uiso 1 1 d R
C33 C 0.6049(4) -0.32976(16) 0.9326(3) 0.0180(10) Uani 1 1 d .
C34 C 0.5556(4) -0.30702(17) 0.8682(3) 0.0240(11) Uani 1 1 d .
H34A H 0.5115 -0.3221 0.8258 0.06(2) Uiso 1 1 d R
C35 C 0.5712(4) -0.26139(17) 0.8656(3) 0.0263(12) Uani 1 1 d .
H35A H 0.5367 -0.2462 0.8217 0.029(16) Uiso 1 1 d R
C36 C 0.5824(4) -0.37844(15) 0.9387(3) 0.0162(9) Uani 1 1 d .
C37 C 0.1374(6) -0.8533(2) 0.7273(5) 0.058(2) Uani 1 1 d .
H37A H 0.1148 -0.8712 0.7521 0.070 Uiso 1 1 d R
C38 C 0.1564(5) -0.8082(2) 0.7458(5) 0.0515(19) Uani 1 1 d .
H38A H 0.1491 -0.7974 0.7839 0.05(2) Uiso 1 1 d R
C39 C 0.1881(4) -0.77983(18) 0.7098(4) 0.0348(14) Uani 1 1 d .
C40 C 0.1989(6) -0.7992(2) 0.6555(4) 0.0505(18) Uani 1 1 d .
H40A H 0.2198 -0.7822 0.6288 0.061 Uiso 1 1 d R
C41 C 0.1772(6) -0.8446(2) 0.6396(5) 0.061(2) Uani 1 1 d .
H41A H 0.1836 -0.8567 0.6018 0.074 Uiso 1 1 d R
C42 C 0.2033(4) -0.73114(17) 0.7268(3) 0.0279(12) Uani 1 1 d .
C43 C 0.2195(5) -0.71550(18) 0.7924(3) 0.0329(13) Uani 1 1 d .
H43A H 0.2255 -0.7359 0.8273 0.038(18) Uiso 1 1 d R
C44 C 0.2273(5) -0.67011(18) 0.8081(3) 0.0324(13) Uani 1 1 d .
H44A H 0.2387 -0.6604 0.8531 0.034(17) Uiso 1 1 d R
C45 C 0.2187(3) -0.63912(16) 0.7576(3) 0.0179(10) Uani 1 1 d .
C46 C 0.2059(4) -0.65421(17) 0.6920(3) 0.0247(11) Uani 1 1 d .
H46A H 0.2023 -0.6338 0.6578 0.045(19) Uiso 1 1 d R
C47 C 0.1983(4) -0.69931(18) 0.6772(3) 0.0287(12) Uani 1 1 d .
H47A H 0.1892 -0.7088 0.6327 0.045(19) Uiso 1 1 d R
C48 C 0.2279(3) -0.59069(15) 0.7778(2) 0.0150(9) Uani 1 1 d .
C49 C 0.2956(5) -0.14999(19) 0.8168(4) 0.0387(15) Uani 1 1 d .
H49A H 0.2881 -0.1363 0.8530 0.046 Uiso 1 1 d R
C50 C 0.2816(5) -0.19606(19) 0.8075(4) 0.0370(14) Uani 1 1 d .
H50A H 0.2634 -0.2123 0.8365 0.044 Uiso 1 1 d R
C51 C 0.2947(4) -0.21758(17) 0.7552(3) 0.0260(12) Uani 1 1 d .
C52 C 0.3199(4) -0.19117(18) 0.7136(3) 0.0276(12) Uani 1 1 d .
H52A H 0.3286 -0.2036 0.6771 0.06(2) Uiso 1 1 d R
C53 C 0.3318(4) -0.14513(18) 0.7257(3) 0.0330(13) Uani 1 1 d .
H53A H 0.3478 -0.1279 0.6964 0.05(2) Uiso 1 1 d R
C54 C 0.2864(4) -0.26713(17) 0.7458(3) 0.0234(11) Uani 1 1 d .
C55 C 0.3089(4) -0.29514(17) 0.8039(3) 0.0268(12) Uani 1 1 d .
H55A H 0.3281 -0.2828 0.8491 0.023(14) Uiso 1 1 d R
C56 C 0.3065(4) -0.34148(17) 0.7960(3) 0.0244(11) Uani 1 1 d .
H56A H 0.3222 -0.3599 0.8354 0.039(18) Uiso 1 1 d R
C57 C 0.2799(4) -0.36021(16) 0.7296(3) 0.0172(10) Uani 1 1 d .
C58 C 0.2556(4) -0.33239(16) 0.6715(3) 0.0205(10) Uani 1 1 d .
H58A H 0.2374 -0.3445 0.6264 0.046(19) Uiso 1 1 d R
C59 C 0.2581(4) -0.28628(17) 0.6795(3) 0.0248(11) Uani 1 1 d .
H59A H 0.2408 -0.2679 0.6397 0.036(17) Uiso 1 1 d R
C60 C 0.2747(3) -0.40989(16) 0.7196(3) 0.0155(9) Uani 1 1 d .
C61 C -0.1473(5) -0.87211(19) 0.6546(3) 0.0381(15) Uani 1 1 d .
H61A H -0.1147 -0.8857 0.7000 0.046 Uiso 1 1 d R
C62 C -0.1287(5) -0.82714(19) 0.6493(3) 0.0342(14) Uani 1 1 d .
H62A H -0.0849 -0.8113 0.6911 0.041 Uiso 1 1 d R
C63 C -0.1739(4) -0.80531(17) 0.5834(3) 0.0205(10) Uani 1 1 d .
C64 C -0.2376(4) -0.83127(18) 0.5252(3) 0.0302(13) Uani 1 1 d .
H64A H -0.2709 -0.8187 0.4790 0.036 Uiso 1 1 d R
C65 C -0.2529(4) -0.87678(19) 0.5332(3) 0.0304(13) Uani 1 1 d .
H65A H -0.2963 -0.8934 0.4923 0.036 Uiso 1 1 d R
C66 C -0.1557(4) -0.75693(16) 0.5784(3) 0.0196(10) Uani 1 1 d .
C67 C -0.0699(4) -0.73509(18) 0.6335(3) 0.0256(11) Uani 1 1 d .
H67A H -0.0232 -0.7517 0.6732 0.024(15) Uiso 1 1 d R
C68 C -0.0525(4) -0.69008(17) 0.6301(3) 0.0218(11) Uani 1 1 d .
H68A H 0.0047 -0.6767 0.6680 0.010(12) Uiso 1 1 d R
C69 C -0.1191(4) -0.66485(15) 0.5701(3) 0.0169(10) Uani 1 1 d .
C70 C -0.2057(4) -0.68564(17) 0.5161(3) 0.0232(11) Uani 1 1 d .
H70A H -0.2524 -0.6689 0.4765 0.029(16) Uiso 1 1 d R
C71 C -0.2246(4) -0.73062(18) 0.5200(3) 0.0242(11) Uani 1 1 d .
H71A H -0.2839 -0.7433 0.4832 0.05(2) Uiso 1 1 d R
C72 C -0.0967(3) -0.61647(16) 0.5630(3) 0.0154(9) Uani 1 1 d .
C73 C 0.0505(5) -0.1302(2) 0.5435(4) 0.0488(18) Uani 1 1 d .
H73A H 0.0897 -0.1169 0.5263 0.09(3) Uiso 1 1 d R
C74 C 0.0508(5) -0.1761(2) 0.5481(4) 0.0403(15) Uani 1 1 d .
H74A H 0.0885 -0.1930 0.5333 0.09(3) Uiso 1 1 d R
C75 C -0.0055(4) -0.19668(19) 0.5747(3) 0.0346(14) Uani 1 1 d .
C76 C -0.0611(5) -0.1694(2) 0.5930(4) 0.0462(17) Uani 1 1 d .
H76A H -0.0992 -0.1816 0.6119 0.09(3) Uiso 1 1 d R
C77 C -0.0596(6) -0.1232(2) 0.5850(4) 0.054(2) Uani 1 1 d .
H77A H -0.0990 -0.1055 0.5974 0.06(2) Uiso 1 1 d R
C78 C -0.0066(4) -0.24590(17) 0.5816(3) 0.0257(11) Uani 1 1 d .
C79 C -0.0016(4) -0.27426(18) 0.5314(3) 0.0275(12) Uani 1 1 d .
H79A H -0.0026 -0.2619 0.4910 0.041(19) Uiso 1 1 d R
C80 C 0.0031(4) -0.32014(17) 0.5406(3) 0.0212(10) Uani 1 1 d .
H80A H 0.0052 -0.3384 0.5061 0.032(16) Uiso 1 1 d R
C81 C 0.0047(4) -0.33910(17) 0.5999(3) 0.0210(10) Uani 1 1 d .
C82 C -0.0035(4) -0.31131(17) 0.6489(3) 0.0262(12) Uani 1 1 d .
H82A H -0.0038 -0.3239 0.6887 0.031 Uiso 1 1 d R
C83 C -0.0099(5) -0.26546(19) 0.6397(3) 0.0315(13) Uani 1 1 d .
H83A H -0.0161 -0.2475 0.6729 0.032(16) Uiso 1 1 d R
C84 C 0.0218(4) -0.38847(16) 0.6150(3) 0.0190(10) Uani 1 1 d .
C85 C -0.0668(5) -0.56366(19) 0.7253(3) 0.0328(14) Uani 1 1 d .
H85A H -0.0749 -0.5908 0.7015 0.039 Uiso 1 1 d R
C86 C -0.1050(5) -0.55955(19) 0.7711(3) 0.0328(14) Uani 1 1 d .
H86A H -0.1378 -0.5838 0.7779 0.044(19) Uiso 1 1 d R
C87 C -0.0965(4) -0.51980(17) 0.8064(3) 0.0203(10) Uani 1 1 d .
C88 C -0.0477(4) -0.48496(18) 0.7929(3) 0.0244(11) Uani 1 1 d .
H88A H -0.0372 -0.4578 0.8171 0.046(19) Uiso 1 1 d R
C89 C -0.0120(4) -0.49128(18) 0.7456(3) 0.0235(11) Uani 1 1 d .
H89A H 0.0213 -0.4677 0.7378 0.06(2) Uiso 1 1 d R
C90 C -0.1403(4) -0.51351(17) 0.8534(3) 0.0207(10) Uani 1 1 d .
C91 C -0.0951(4) -0.48421(18) 0.9119(3) 0.0227(11) Uani 1 1 d .
H91A H -0.0365 -0.4687 0.9216 0.021(14) Uiso 1 1 d R
C92 C -0.1376(4) -0.47742(18) 0.9552(3) 0.0212(10) Uani 1 1 d .
H92A H -0.1057 -0.4586 0.9953 0.043(19) Uiso 1 1 d R
C93 C -0.2266(4) -0.49976(16) 0.9404(3) 0.0184(10) Uani 1 1 d .
C94 C -0.2717(4) -0.52957(17) 0.8823(3) 0.0193(10) Uani 1 1 d .
H94A H -0.3308 -0.5447 0.8723 0.05(2) Uiso 1 1 d R
C95 C -0.2284(4) -0.53661(17) 0.8396(3) 0.0208(10) Uani 1 1 d .
H95A H -0.2574 -0.5570 0.8016 0.028(16) Uiso 1 1 d R
C96 C -0.2744(4) -0.48855(16) 0.9839(3) 0.0183(10) Uani 1 1 d .
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'
Cu Cu 0.3201 1.2651 '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
O3 Sm1 O8 79.87(12) . .
O3 Sm1 O17 104.84(11) . 3_647
O8 Sm1 O17 135.17(11) . 3_647
O3 Sm1 O6 75.60(12) . 3_647
O8 Sm1 O6 78.28(11) . 3_647
O17 Sm1 O6 146.51(11) 3_647 3_647
O3 Sm1 O17 70.95(11) . .
O8 Sm1 O17 145.58(11) . .
O17 Sm1 O17 71.73(12) 3_647 .
O6 Sm1 O17 77.15(11) 3_647 .
O3 Sm1 O16 137.12(12) . 3_547
O8 Sm1 O16 129.14(11) . 3_547
O17 Sm1 O16 77.27(11) 3_647 3_547
O6 Sm1 O16 80.50(12) 3_647 3_547
O17 Sm1 O16 69.32(11) . 3_547
O3 Sm1 O18 73.58(11) . .
O8 Sm1 O18 74.09(10) . .
O17 Sm1 O18 65.24(10) 3_647 .
O6 Sm1 O18 141.50(11) 3_647 .
O17 Sm1 O18 113.05(10) . .
O16 Sm1 O18 137.97(11) 3_547 .
O3 Sm1 O15 141.06(12) . 3_547
O8 Sm1 O15 76.97(11) . 3_547
O17 Sm1 O15 113.69(11) 3_647 3_547
O6 Sm1 O15 69.35(12) 3_647 3_547
O17 Sm1 O15 115.53(10) . 3_547
O16 Sm1 O15 52.30(11) 3_547 3_547
O18 Sm1 O15 127.63(10) . 3_547
O3 Sm1 O21 137.71(11) . .
O8 Sm1 O21 72.63(11) . .
O17 Sm1 O21 75.48(11) 3_647 .
O6 Sm1 O21 127.10(11) 3_647 .
O17 Sm1 O21 141.78(11) . .
O16 Sm1 O21 84.89(11) 3_547 .
O18 Sm1 O21 68.40(10) . .
O15 Sm1 O21 61.68(11) 3_547 .
O3 Sm1 C96 146.90(13) . 3_547
O8 Sm1 C96 102.93(13) . 3_547
O17 Sm1 C96 96.16(12) 3_647 3_547
O6 Sm1 C96 72.82(13) 3_647 3_547
O17 Sm1 C96 92.40(12) . 3_547
O16 Sm1 C96 26.26(12) 3_547 3_547
O18 Sm1 C96 139.30(12) . 3_547
O15 Sm1 C96 26.05(12) 3_547 3_547
O21 Sm1 C96 72.02(12) . 3_547
O3 Sm1 Cu1 85.08(9) . .
O8 Sm1 Cu1 106.79(8) . .
O17 Sm1 Cu1 32.64(7) 3_647 .
O6 Sm1 Cu1 158.95(9) 3_647 .
O17 Sm1 Cu1 88.82(7) . .
O16 Sm1 Cu1 109.37(8) 3_547 .
O18 Sm1 Cu1 33.23(7) . .
O15 Sm1 Cu1 131.52(8) 3_547 .
O21 Sm1 Cu1 73.26(7) . .
C96 Sm1 Cu1 124.05(10) 3_547 .
O3 Sm1 Cu2 96.40(9) . .
O8 Sm1 Cu2 57.12(8) . .
O17 Sm1 Cu2 78.11(7) 3_647 .
O6 Sm1 Cu2 135.37(8) 3_647 .
O17 Sm1 Cu2 142.41(7) . .
O16 Sm1 Cu2 125.16(8) 3_547 .
O18 Sm1 Cu2 31.09(7) . .
O15 Sm1 Cu2 96.73(8) 3_547 .
O21 Sm1 Cu2 41.55(7) . .
C96 Sm1 Cu2 112.98(10) 3_547 .
Cu1 Sm1 Cu2 54.249(14) . .
O3 Sm1 H17B 53.7 . .
O8 Sm1 H17B 128.9 . .
O17 Sm1 H17B 82.3 3_647 .
O6 Sm1 H17B 71.0 3_647 .
O17 Sm1 H17B 17.6 . .
O16 Sm1 H17B 85.0 3_547 .
O18 Sm1 H17B 107.0 . .
O15 Sm1 H17B 125.1 3_547 .
O21 Sm1 H17B 157.1 . .
C96 Sm1 H17B 105.6 3_547 .
Cu1 Sm1 H17B 90.9 . .
Cu2 Sm1 H17B 138.1 . .
O10 Sm2 O13 79.39(11) . .
O10 Sm2 O20 143.63(11) . 3_546
O13 Sm2 O20 67.87(11) . 3_546
O10 Sm2 O20 134.34(11) . .
O13 Sm2 O20 99.66(11) . .
O20 Sm2 O20 69.05(12) 3_546 .
O10 Sm2 O12 78.83(11) . 3_546
O13 Sm2 O12 72.84(12) . 3_546
O20 Sm2 O12 76.80(10) 3_546 3_546
O20 Sm2 O12 145.15(11) . 3_546
O10 Sm2 O1 79.78(11) . 3_646
O13 Sm2 O1 139.26(11) . 3_646
O20 Sm2 O1 115.22(10) 3_546 3_646
O20 Sm2 O1 119.81(11) . 3_646
O12 Sm2 O1 69.00(11) 3_546 3_646
O10 Sm2 O2 132.57(11) . 3_646
O13 Sm2 O2 132.81(11) . 3_646
O20 Sm2 O2 68.59(11) 3_546 3_646
O20 Sm2 O2 80.93(11) . 3_646
O12 Sm2 O2 80.41(11) 3_546 3_646
O1 Sm2 O2 52.97(11) 3_646 3_646
O10 Sm2 O22 82.93(12) . .
O13 Sm2 O22 143.63(11) . .
O20 Sm2 O22 133.17(11) 3_546 .
O20 Sm2 O22 71.20(11) . .
O12 Sm2 O22 133.97(11) 3_546 .
O1 Sm2 O22 66.34(11) 3_646 .
O2 Sm2 O22 81.71(11) 3_646 .
O10 Sm2 O19 71.86(10) . .
O13 Sm2 O19 72.65(11) . .
O20 Sm2 O19 110.88(10) 3_546 .
O20 Sm2 O19 64.64(10) . .
O12 Sm2 O19 137.96(11) 3_546 .
O1 Sm2 O19 131.51(10) 3_646 .
O2 Sm2 O19 141.54(11) 3_646 .
O22 Sm2 O19 71.71(11) . .
O10 Sm2 C12 105.82(13) . 3_646
O13 Sm2 C12 142.36(12) . 3_646
O20 Sm2 C12 91.70(12) 3_546 3_646
O20 Sm2 C12 101.86(12) . 3_646
O12 Sm2 C12 71.82(13) 3_546 3_646
O1 Sm2 C12 26.23(12) 3_646 3_646
O2 Sm2 C12 26.78(12) 3_646 3_646
O22 Sm2 C12 73.22(12) . 3_646
O19 Sm2 C12 144.86(12) . 3_646
O10 Sm2 Cu3 104.68(8) . .
O13 Sm2 Cu3 82.90(8) . .
O20 Sm2 Cu3 87.06(7) 3_546 .
O20 Sm2 Cu3 31.81(7) . .
O12 Sm2 Cu3 154.52(8) 3_546 .
O1 Sm2 Cu3 136.40(8) 3_646 .
O2 Sm2 Cu3 112.11(8) 3_646 .
O22 Sm2 Cu3 71.18(8) . .
O19 Sm2 Cu3 33.13(7) . .
C12 Sm2 Cu3 129.02(10) 3_646 .
O10 Sm2 Cu3 140.04(8) . 3_546
O13 Sm2 Cu3 88.86(8) . 3_546
O20 Sm2 Cu3 30.15(7) 3_546 3_546
O20 Sm2 Cu3 85.08(7) . 3_546
O12 Sm2 Cu3 61.22(8) 3_546 3_546
O1 Sm2 Cu3 85.15(8) 3_646 3_546
O2 Sm2 Cu3 43.98(8) 3_646 3_546
O22 Sm2 Cu3 123.94(8) . 3_546
O19 Sm2 Cu3 140.23(7) . 3_546
C12 Sm2 Cu3 62.87(10) 3_646 3_546
Cu3 Sm2 Cu3 111.620(13) . 3_546
O10 Sm2 H19B 66.1 . .
O13 Sm2 H19B 52.2 . .
O20 Sm2 H19B 102.9 3_546 .
O20 Sm2 H19B 77.4 . .
O12 Sm2 H19B 117.9 3_546 .
O1 Sm2 H19B 141.6 3_646 .
O2 Sm2 H19B 158.4 3_646 .
O22 Sm2 H19B 91.5 . .
O19 Sm2 H19B 21.2 . .
C12 Sm2 H19B 163.9 3_646 .
Cu3 Sm2 H19B 46.5 . .
Cu3 Sm2 H19B 132.5 3_546 .
O5 Cu1 O17 94.99(13) . 3_647
O5 Cu1 O18 160.99(14) . .
O17 Cu1 O18 85.15(13) 3_647 .
O5 Cu1 N1 87.73(15) . .
O17 Cu1 N1 167.20(15) 3_647 .
O18 Cu1 N1 96.34(15) . .
O5 Cu1 O16 102.23(13) . 1_655
O17 Cu1 O16 74.69(12) 3_647 1_655
O18 Cu1 O16 96.15(12) . 1_655
N1 Cu1 O16 92.51(13) . 1_655
O5 Cu1 O9 89.73(13) . .
O17 Cu1 O9 98.38(12) 3_647 .
O18 Cu1 O9 71.50(12) . .
N1 Cu1 O9 94.12(13) . .
O16 Cu1 O9 166.55(11) 1_655 .
O5 Cu1 Cu2 127.12(11) . .
O17 Cu1 Cu2 94.52(9) 3_647 .
O18 Cu1 Cu2 34.27(9) . .
N1 Cu1 Cu2 93.77(11) . .
O16 Cu1 Cu2 130.42(8) 1_655 .
O9 Cu1 Cu2 37.41(7) . .
O5 Cu1 Sm1 136.45(10) . .
O17 Cu1 Sm1 42.11(9) 3_647 .
O18 Cu1 Sm1 43.94(9) . .
N1 Cu1 Sm1 135.68(12) . .
O16 Cu1 Sm1 76.99(8) 1_655 .
O9 Cu1 Sm1 90.12(7) . .
Cu2 Cu1 Sm1 64.677(15) . .
O5 Cu1 Sm1 82.70(10) . 3_647
O17 Cu1 Sm1 39.14(9) 3_647 3_647
O18 Cu1 Sm1 108.29(9) . 3_647
N1 Cu1 Sm1 129.42(11) . 3_647
O16 Cu1 Sm1 42.65(7) 1_655 3_647
O9 Cu1 Sm1 135.12(7) . 3_647
Cu2 Cu1 Sm1 130.756(19) . 3_647
Sm1 Cu1 Sm1 67.369(13) . 3_647
O19 Cu2 O18 172.52(12) . .
O19 Cu2 O9 94.26(14) . .
O18 Cu2 O9 87.78(14) . .
O19 Cu2 O7 84.92(14) . .
O18 Cu2 O7 92.27(13) . .
O9 Cu2 O7 173.84(13) . .
O19 Cu2 O21 105.75(12) . .
O18 Cu2 O21 81.69(12) . .
O9 Cu2 O21 79.63(12) . .
O7 Cu2 O21 106.48(12) . .
O19 Cu2 Cu1 146.22(10) . .
O18 Cu2 Cu1 34.36(9) . .
O9 Cu2 Cu1 53.65(10) . .
O7 Cu2 Cu1 125.72(10) . .
O21 Cu2 Cu1 80.86(8) . .
O19 Cu2 Cu3 32.21(9) . .
O18 Cu2 Cu3 146.60(9) . .
O9 Cu2 Cu3 125.61(10) . .
O7 Cu2 Cu3 54.64(10) . .
O21 Cu2 Cu3 101.88(8) . .
Cu1 Cu2 Cu3 177.09(2) . .
O19 Cu2 Sm1 145.18(9) . .
O18 Cu2 Sm1 40.96(9) . .
O9 Cu2 Sm1 98.75(9) . .
O7 Cu2 Sm1 85.26(9) . .
O21 Cu2 Sm1 46.29(8) . .
Cu1 Cu2 Sm1 61.073(15) . .
Cu3 Cu2 Sm1 121.563(19) . .
O19 Cu2 Sm2 40.06(9) . .
O18 Cu2 Sm2 133.25(9) . .
O9 Cu2 Sm2 85.00(9) . .
O7 Cu2 Sm2 90.50(9) . .
O21 Cu2 Sm2 141.25(8) . .
Cu1 Cu2 Sm2 117.298(19) . .
Cu3 Cu2 Sm2 59.911(14) . .
Sm1 Cu2 Sm2 172.423(18) . .
O20 Cu3 O11 92.67(13) . .
O20 Cu3 O19 86.28(13) . .
O11 Cu3 O19 156.05(14) . .
O20 Cu3 N8 169.04(15) . .
O11 Cu3 N8 90.19(15) . .
O19 Cu3 N8 95.36(14) . .
O20 Cu3 O2 75.76(12) . 1_455
O11 Cu3 O2 104.42(13) . 1_455
O19 Cu3 O2 98.51(12) . 1_455
N8 Cu3 O2 93.28(14) . 1_455
O20 Cu3 Cu2 98.79(9) . .
O11 Cu3 Cu2 125.88(10) . .
O19 Cu3 Cu2 31.60(9) . .
N8 Cu3 Cu2 88.04(11) . .
O2 Cu3 Cu2 129.68(8) 1_455 .
O20 Cu3 Sm2 41.42(9) . .
O11 Cu3 Sm2 131.94(9) . .
O19 Cu3 Sm2 45.30(9) . .
N8 Cu3 Sm2 137.71(11) . .
O2 Cu3 Sm2 80.91(8) 1_455 .
Cu2 Cu3 Sm2 65.732(16) . .
O20 Cu3 Sm2 39.02(9) . 3_546
O11 Cu3 Sm2 83.11(9) . 3_546
O19 Cu3 Sm2 109.83(9) . 3_546
N8 Cu3 Sm2 131.18(11) . 3_546
O2 Cu3 Sm2 43.37(7) 1_455 3_546
Cu2 Cu3 Sm2 133.891(19) . 3_546
Sm2 Cu3 Sm2 68.380(13) . 3_546
C12 O1 Sm2 93.1(3) . 3_646
C12 O2 Sm2 92.3(3) . 3_646
C12 O2 Cu3 126.4(3) . 1_655
Sm2 O2 Cu3 92.65(11) 3_646 1_655
C24 O3 Sm1 132.8(3) . .
C36 O5 Cu1 128.0(3) . .
C36 O6 Sm1 140.0(3) . 3_647
C48 O7 Cu2 120.9(3) . .
C48 O8 Sm1 138.6(3) . .
C60 O9 Cu2 119.2(3) . .
C60 O9 Cu1 117.1(3) . .
Cu2 O9 Cu1 88.94(12) . .
C60 O10 Sm2 140.7(3) . .
C72 O11 Cu3 127.8(3) . .
C72 O12 Sm2 137.9(3) . 3_546
C84 O13 Sm2 137.7(3) . .
C96 O15 Sm1 91.9(3) . 3_547
C96 O16 Sm1 95.0(3) . 3_547
C96 O16 Cu1 127.6(3) . 1_455
Sm1 O16 Cu1 92.13(11) 3_547 1_455
Cu1 O17 Sm1 105.25(13) 3_647 3_647
Cu1 O17 Sm1 110.67(14) 3_647 .
Sm1 O17 Sm1 108.27(12) 3_647 .
Cu1 O17 H17B 122.9 3_647 .
Sm1 O17 H17B 127.3 3_647 .
Sm1 O17 H17B 75.3 . .
Cu2 O18 Cu1 111.37(15) . .
Cu2 O18 Sm1 107.94(13) . .
Cu1 O18 Sm1 102.83(12) . .
Cu2 O18 H18B 106.3 . .
Cu1 O18 H18B 107.9 . .
Sm1 O18 H18B 120.4 . .
Cu2 O19 Cu3 116.20(16) . .
Cu2 O19 Sm2 110.82(13) . .
Cu3 O19 Sm2 101.57(12) . .
Cu2 O19 H19B 120.4 . .
Cu3 O19 H19B 119.3 . .
Sm2 O19 H19B 77.7 . .
Cu3 O20 Sm2 110.83(14) . 3_546
Cu3 O20 Sm2 106.77(13) . .
Sm2 O20 Sm2 110.95(12) 3_546 .
Cu3 O20 H20B 122.6 . .
Sm2 O20 H20B 91.5 3_546 .
Sm2 O20 H20B 113.3 . .
Cu2 O21 Sm1 92.16(11) . .
Cu2 O21 H21C 117.9 . .
Sm1 O21 H21C 114.2 . .
Cu2 O21 H21B 130.8 . .
Sm1 O21 H21B 113.2 . .
H21C O21 H21B 90.2 . .
Sm2 O22 H22B 109.3 . .
Sm2 O22 H22C 131.6 . .
H22B O22 H22C 100.0 . .
C1 N1 C5 117.0(4) . .
C1 N1 Cu1 122.4(3) . .
C5 N1 Cu1 120.5(3) . .
C17 N2 C13 116.8(5) . .
C29 N3 C25 116.3(5) . .
C37 N4 C41 116.6(6) . .
C53 N5 C49 117.0(5) . .
C61 N6 C65 117.1(5) . .
C77 N7 C73 116.6(6) . .
C85 N8 C89 116.8(4) . .
C85 N8 Cu3 121.5(3) . .
C89 N8 Cu3 121.4(3) . .
N1 C1 C2 123.3(5) . .
N1 C1 H1A 118.9 . .
C2 C1 H1A 117.9 . .
C1 C2 C3 120.2(5) . .
C1 C2 H2A 120.4 . .
C3 C2 H2A 119.4 . .
C2 C3 C4 116.0(4) . .
C2 C3 C6 122.0(4) . .
C4 C3 C6 121.9(4) . .
C5 C4 C3 119.9(5) . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.1 . .
N1 C5 C4 123.5(5) . .
N1 C5 H5A 118.1 . .
C4 C5 H5A 118.4 . .
C7 C6 C11 118.0(5) . .
C7 C6 C3 121.3(5) . .
C11 C6 C3 120.8(5) . .
C8 C7 C6 121.3(5) . .
C8 C7 H7A 119.2 . .
C6 C7 H7A 119.5 . .
C7 C8 C9 119.9(5) . .
C7 C8 H8A 120.2 . .
C9 C8 H8A 119.8 . .
C10 C9 C8 119.8(5) . .
C10 C9 C12 121.0(4) . .
C8 C9 C12 119.2(5) . .
C9 C10 C11 120.2(5) . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 119.9 . .
C10 C11 C6 120.7(5) . .
C10 C11 H11A 119.9 . .
C6 C11 H11A 119.4 . .
O1 C12 O2 121.4(4) . .
O1 C12 C9 119.6(4) . .
O2 C12 C9 119.0(4) . .
O1 C12 Sm2 60.7(2) . 3_646
O2 C12 Sm2 60.9(2) . 3_646
C9 C12 Sm2 175.1(3) . 3_646
N2 C13 C14 123.2(6) . .
N2 C13 H13A 118.3 . .
C14 C13 H13A 118.5 . .
C15 C14 C13 119.4(5) . .
C15 C14 H14A 120.4 . .
C13 C14 H14A 120.2 . .
C16 C15 C14 117.1(5) . .
C16 C15 C18 121.3(5) . .
C14 C15 C18 121.6(5) . .
C17 C16 C15 119.2(6) . .
C17 C16 H16A 120.3 . .
C15 C16 H16A 120.5 . .
N2 C17 C16 124.2(6) . .
N2 C17 H17A 117.8 . .
C16 C17 H17A 118.0 . .
C23 C18 C19 118.1(5) . .
C23 C18 C15 120.5(5) . .
C19 C18 C15 121.4(5) . .
C20 C19 C18 121.0(5) . .
C20 C19 H19A 119.2 . .
C18 C19 H19A 119.8 . .
C19 C20 C21 119.5(5) . .
C19 C20 H20A 120.2 . .
C21 C20 H20A 120.2 . .
C22 C21 C20 120.0(5) . .
C22 C21 C24 119.6(4) . .
C20 C21 C24 120.2(4) . .
C23 C22 C21 120.2(5) . .
C23 C22 H22A 119.9 . .
C21 C22 H22A 119.9 . .
C22 C23 C18 121.2(5) . .
C22 C23 H23A 119.4 . .
C18 C23 H23A 119.4 . .
O4 C24 O3 126.6(4) . .
O4 C24 C21 118.7(4) . .
O3 C24 C21 114.7(4) . .
N3 C25 C26 123.3(6) . .
N3 C25 H25A 118.5 . .
C26 C25 H25A 118.2 . .
C25 C26 C27 120.0(5) . .
C25 C26 H26A 120.3 . .
C27 C26 H26A 119.7 . .
C28 C27 C26 116.6(5) . .
C28 C27 C30 122.7(5) . .
C26 C27 C30 120.7(5) . .
C27 C28 C29 120.1(5) . .
C27 C28 H28A 119.8 . .
C29 C28 H28A 120.1 . .
N3 C29 C28 123.7(5) . .
N3 C29 H29A 118.1 . .
C28 C29 H29A 118.1 . .
C31 C30 C35 117.9(5) . .
C31 C30 C27 120.9(5) . .
C35 C30 C27 121.2(5) . .
C32 C31 C30 120.7(5) . .
C32 C31 H31A 119.4 . .
C30 C31 H31A 119.9 . .
C31 C32 C33 121.4(5) . .
C31 C32 H32A 119.5 . .
C33 C32 H32A 119.1 . .
C34 C33 C32 118.4(5) . .
C34 C33 C36 121.9(4) . .
C32 C33 C36 119.7(4) . .
C33 C34 C35 120.5(5) . .
C33 C34 H34A 120.1 . .
C35 C34 H34A 119.4 . .
C34 C35 C30 121.0(5) . .
C34 C35 H35A 119.8 . .
C30 C35 H35A 119.2 . .
O6 C36 O5 125.7(4) . .
O6 C36 C33 118.6(4) . .
O5 C36 C33 115.7(4) . .
N4 C37 C38 123.2(8) . .
N4 C37 H37A 118.4 . .
C38 C37 H37A 118.4 . .
C39 C38 C37 120.9(8) . .
C39 C38 H38A 120.1 . .
C37 C38 H38A 118.9 . .
C40 C39 C38 115.7(6) . .
C40 C39 C42 123.1(6) . .
C38 C39 C42 121.1(6) . .
C39 C40 C41 120.0(8) . .
C39 C40 H40A 120.7 . .
C41 C40 H40A 119.3 . .
N4 C41 C40 123.6(8) . .
N4 C41 H41A 118.2 . .
C40 C41 H41A 118.2 . .
C43 C42 C47 117.2(5) . .
C43 C42 C39 120.4(5) . .
C47 C42 C39 122.3(5) . .
C42 C43 C44 121.8(5) . .
C42 C43 H43A 119.4 . .
C44 C43 H43A 118.9 . .
C45 C44 C43 120.2(5) . .
C45 C44 H44A 119.8 . .
C43 C44 H44A 120.0 . .
C44 C45 C46 119.0(5) . .
C44 C45 C48 117.6(4) . .
C46 C45 C48 123.4(4) . .
C47 C46 C45 120.2(5) . .
C47 C46 H46A 119.7 . .
C45 C46 H46A 120.2 . .
C46 C47 C42 121.6(5) . .
C46 C47 H47A 119.0 . .
C42 C47 H47A 119.4 . .
O8 C48 O7 123.0(4) . .
O8 C48 C45 119.1(4) . .
O7 C48 C45 117.9(4) . .
N5 C49 C50 122.9(6) . .
N5 C49 H49A 118.6 . .
C50 C49 H49A 118.5 . .
C51 C50 C49 119.9(6) . .
C51 C50 H50A 120.5 . .
C49 C50 H50A 119.6 . .
C52 C51 C50 117.1(5) . .
C52 C51 C54 120.8(5) . .
C50 C51 C54 122.1(5) . .
C51 C52 C53 119.7(6) . .
C51 C52 H52A 121.0 . .
C53 C52 H52A 119.3 . .
N5 C53 C52 123.5(5) . .
N5 C53 H53A 118.4 . .
C52 C53 H53A 118.1 . .
C59 C54 C55 118.6(5) . .
C59 C54 C51 120.8(5) . .
C55 C54 C51 120.6(5) . .
C54 C55 C56 120.6(5) . .
C54 C55 H55A 119.9 . .
C56 C55 H55A 119.5 . .
C57 C56 C55 120.1(5) . .
C57 C56 H56A 120.0 . .
C55 C56 H56A 119.8 . .
C58 C57 C56 119.3(4) . .
C58 C57 C60 119.7(4) . .
C56 C57 C60 121.0(4) . .
C57 C58 C59 120.4(5) . .
C57 C58 H58A 120.4 . .
C59 C58 H58A 119.2 . .
C54 C59 C58 120.9(5) . .
C54 C59 H59A 119.5 . .
C58 C59 H59A 119.6 . .
O10 C60 O9 124.3(4) . .
O10 C60 C57 118.0(4) . .
O9 C60 C57 117.6(4) . .
N6 C61 C62 122.8(5) . .
N6 C61 H61A 118.4 . .
C62 C61 H61A 118.8 . .
C63 C62 C61 121.4(5) . .
C63 C62 H62A 119.4 . .
C61 C62 H62A 119.2 . .
C64 C63 C62 115.0(5) . .
C64 C63 C66 123.8(5) . .
C62 C63 C66 121.1(5) . .
C63 C64 C65 121.4(5) . .
C63 C64 H64A 119.8 . .
C65 C64 H64A 118.8 . .
N6 C65 C64 122.2(5) . .
N6 C65 H65A 119.0 . .
C64 C65 H65A 118.8 . .
C71 C66 C67 116.9(5) . .
C71 C66 C63 121.8(4) . .
C67 C66 C63 121.3(4) . .
C68 C67 C66 122.0(5) . .
C68 C67 H67A 119.3 . .
C66 C67 H67A 118.6 . .
C67 C68 C69 120.4(5) . .
C67 C68 H68A 119.4 . .
C69 C68 H68A 120.1 . .
C70 C69 C68 118.2(4) . .
C70 C69 C72 120.8(4) . .
C68 C69 C72 121.0(4) . .
C71 C70 C69 121.5(5) . .
C71 C70 H70A 119.3 . .
C69 C70 H70A 119.2 . .
C70 C71 C66 120.9(5) . .
C70 C71 H71A 119.1 . .
C66 C71 H71A 120.0 . .
O12 C72 O11 125.8(4) . .
O12 C72 C69 118.3(4) . .
O11 C72 C69 115.9(4) . .
N7 C73 C74 123.8(7) . .
N7 C73 H73A 117.9 . .
C74 C73 H73A 118.3 . .
C73 C74 C75 119.4(7) . .
C73 C74 H74A 119.8 . .
C75 C74 H74A 120.8 . .
C76 C75 C74 116.9(6) . .
C76 C75 C78 121.6(6) . .
C74 C75 C78 121.5(6) . .
C75 C76 C77 120.4(7) . .
C75 C76 H76A 120.1 . .
C77 C76 H76A 119.5 . .
N7 C77 C76 122.9(7) . .
N7 C77 H77A 118.7 . .
C76 C77 H77A 118.4 . .
C83 C78 C79 118.1(5) . .
C83 C78 C75 120.8(5) . .
C79 C78 C75 121.1(5) . .
C80 C79 C78 120.7(5) . .
C80 C79 H79A 120.0 . .
C78 C79 H79A 119.4 . .
C79 C80 C81 120.9(5) . .
C79 C80 H80A 119.2 . .
C81 C80 H80A 119.9 . .
C80 C81 C82 118.9(5) . .
C80 C81 C84 121.4(5) . .
C82 C81 C84 119.5(5) . .
C83 C82 C81 120.6(5) . .
C83 C82 H82A 119.9 . .
C81 C82 H82A 119.5 . .
C82 C83 C78 120.8(5) . .
C82 C83 H83A 119.2 . .
C78 C83 H83A 120.0 . .
O14 C84 O13 124.7(4) . .
O14 C84 C81 120.2(4) . .
O13 C84 C81 115.1(4) . .
N8 C85 C86 123.2(5) . .
N8 C85 H85A 118.0 . .
C86 C85 H85A 118.8 . .
C85 C86 C87 120.8(5) . .
C85 C86 H86A 119.6 . .
C87 C86 H86A 119.6 . .
C86 C87 C88 116.2(5) . .
C86 C87 C90 122.4(5) . .
C88 C87 C90 121.3(5) . .
C89 C88 C87 119.9(5) . .
C89 C88 H88A 120.4 . .
C87 C88 H88A 119.6 . .
N8 C89 C88 123.0(5) . .
N8 C89 H89A 118.4 . .
C88 C89 H89A 118.5 . .
C91 C90 C95 119.1(4) . .
C91 C90 C87 120.4(5) . .
C95 C90 C87 120.5(5) . .
C92 C91 C90 120.5(5) . .
C92 C91 H91A 119.6 . .
C90 C91 H91A 119.8 . .
C91 C92 C93 120.2(5) . .
C91 C92 H92A 120.1 . .
C93 C92 H92A 119.6 . .
C92 C93 C94 119.6(4) . .
C92 C93 C96 118.4(4) . .
C94 C93 C96 121.8(4) . .
C95 C94 C93 119.9(5) . .
C95 C94 H94A 120.0 . .
C93 C94 H94A 120.0 . .
C94 C95 C90 120.6(5) . .
C94 C95 H95A 120.1 . .
C90 C95 H95A 119.3 . .
O15 C96 O16 120.8(4) . .
O15 C96 C93 119.8(4) . .
O16 C96 C93 119.3(4) . .
O15 C96 Sm1 62.1(2) . 3_547
O16 C96 Sm1 58.8(2) . 3_547
C93 C96 Sm1 176.5(3) . 3_547
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O3 2.358(3) .
Sm1 O8 2.412(3) .
Sm1 O17 2.429(3) 3_647
Sm1 O6 2.436(3) 3_647
Sm1 O17 2.452(3) .
Sm1 O16 2.464(3) 3_547
Sm1 O18 2.487(3) .
Sm1 O15 2.538(3) 3_547
Sm1 O21 2.610(3) .
Sm1 C96 2.871(5) 3_547
Sm1 Cu1 3.4944(6) .
Sm1 Cu2 3.6089(7) .
Sm1 H17B 2.3750 .
Sm2 O10 2.394(3) .
Sm2 O13 2.401(3) .
Sm2 O20 2.434(3) 3_546
Sm2 O20 2.437(3) .
Sm2 O12 2.478(3) 3_546
Sm2 O1 2.479(3) 3_646
Sm2 O2 2.483(3) 3_646
Sm2 O22 2.488(3) .
Sm2 O19 2.559(3) .
Sm2 C12 2.840(5) 3_646
Sm2 Cu3 3.5268(6) .
Sm2 Cu3 3.6129(7) 3_546
Sm2 H19B 2.5308 .
Cu1 O5 1.947(3) .
Cu1 O17 1.953(3) 3_647
Cu1 O18 1.964(3) .
Cu1 N1 2.007(4) .
Cu1 O16 2.582(4) 1_655
Cu1 O9 2.610(3) .
Cu1 Cu2 3.2402(9) .
Cu1 Sm1 3.6347(7) 3_647
Cu2 O19 1.934(3) .
Cu2 O18 1.959(3) .
Cu2 O9 1.969(3) .
Cu2 O7 1.989(3) .
Cu2 O21 2.395(3) .
Cu2 Cu3 3.3125(9) .
Cu3 O20 1.941(3) .
Cu3 O11 1.952(3) .
Cu3 O19 1.968(3) .
Cu3 N8 2.020(4) .
Cu3 O2 2.512(3) 1_455
Cu3 Sm2 3.6129(7) 3_546
O1 C12 1.257(6) .
O1 Sm2 2.479(3) 3_646
O2 C12 1.281(6) .
O2 Sm2 2.483(3) 3_646
O2 Cu3 2.512(3) 1_655
O3 C24 1.270(6) .
O4 C24 1.231(6) .
O5 C36 1.267(6) .
O6 C36 1.240(6) .
O6 Sm1 2.436(3) 3_647
O7 C48 1.280(5) .
O8 C48 1.242(5) .
O9 C60 1.263(5) .
O10 C60 1.256(5) .
O11 C72 1.281(6) .
O12 C72 1.237(6) .
O12 Sm2 2.478(3) 3_546
O13 C84 1.284(6) .
O14 C84 1.232(6) .
O15 C96 1.261(6) .
O15 Sm1 2.538(3) 3_547
O16 C96 1.275(6) .
O16 Sm1 2.464(3) 3_547
O16 Cu1 2.582(4) 1_455
O17 Cu1 1.953(3) 3_647
O17 Sm1 2.429(3) 3_647
O17 H17B 0.7430 .
O18 H18B 0.8953 .
O19 H19B 0.9358 .
O20 Sm2 2.434(3) 3_546
O20 H20B 0.9827 .
O21 H21C 0.7739 .
O21 H21B 0.9977 .
O22 H22B 0.8218 .
O22 H22C 0.8551 .
N1 C1 1.328(6) .
N1 C5 1.340(6) .
N2 C17 1.324(8) .
N2 C13 1.328(8) .
N3 C29 1.337(7) .
N3 C25 1.345(7) .
N4 C37 1.320(10) .
N4 C41 1.334(11) .
N5 C53 1.332(8) .
N5 C49 1.344(8) .
N6 C61 1.326(7) .
N6 C65 1.335(7) .
N7 C77 1.324(9) .
N7 C73 1.339(9) .
N8 C85 1.330(6) .
N8 C89 1.343(6) .
C1 C2 1.390(7) .
C1 H1A 0.9296 .
C2 C3 1.394(7) .
C2 H2A 0.9327 .
C3 C4 1.397(7) .
C3 C6 1.475(6) .
C4 C5 1.382(7) .
C4 H4A 0.9283 .
C5 H5A 0.9323 .
C6 C7 1.388(7) .
C6 C11 1.390(7) .
C7 C8 1.375(7) .
C7 H7A 0.9293 .
C8 C9 1.379(7) .
C8 H8A 0.9320 .
C9 C10 1.375(7) .
C9 C12 1.499(7) .
C10 C11 1.384(7) .
C10 H10A 0.9292 .
C11 H11A 0.9328 .
C12 Sm2 2.840(5) 3_646
C13 C14 1.396(7) .
C13 H13A 0.9324 .
C14 C15 1.385(8) .
C14 H14A 0.9319 .
C15 C16 1.385(8) .
C15 C18 1.490(7) .
C16 C17 1.381(8) .
C16 H16A 0.9312 .
C17 H17A 0.9326 .
C18 C23 1.388(7) .
C18 C19 1.407(8) .
C19 C20 1.387(7) .
C19 H19A 0.9339 .
C20 C21 1.390(7) .
C20 H20A 0.9347 .
C21 C22 1.385(7) .
C21 C24 1.541(6) .
C22 C23 1.382(7) .
C22 H22A 0.9320 .
C23 H23A 0.9344 .
C25 C26 1.381(8) .
C25 H25A 0.9276 .
C26 C27 1.393(7) .
C26 H26A 0.9283 .
C27 C28 1.379(7) .
C27 C30 1.481(6) .
C28 C29 1.382(7) .
C28 H28A 0.9306 .
C29 H29A 0.9290 .
C30 C31 1.380(7) .
C30 C35 1.391(7) .
C31 C32 1.377(7) .
C31 H31A 0.9308 .
C32 C33 1.383(7) .
C32 H32A 0.9329 .
C33 C34 1.373(7) .
C33 C36 1.513(6) .
C34 C35 1.388(7) .
C34 H34A 0.9302 .
C35 H35A 0.9322 .
C37 C38 1.390(9) .
C37 H37A 0.9321 .
C38 C39 1.384(9) .
C38 H38A 0.9342 .
C39 C40 1.380(9) .
C39 C42 1.488(7) .
C40 C41 1.395(9) .
C40 H40A 0.9317 .
C41 H41A 0.9348 .
C42 C43 1.380(8) .
C42 C47 1.398(8) .
C43 C44 1.386(7) .
C43 H43A 0.9321 .
C44 C45 1.379(7) .
C44 H44A 0.9348 .
C45 C46 1.391(7) .
C45 C48 1.495(6) .
C46 C47 1.374(7) .
C46 H46A 0.9336 .
C47 H47A 0.9355 .
C49 C50 1.390(8) .
C49 H49A 0.9325 .
C50 C51 1.390(8) .
C50 H50A 0.9319 .
C51 C52 1.380(7) .
C51 C54 1.489(7) .
C52 C53 1.393(7) .
C52 H52A 0.9332 .
C53 H53A 0.9327 .
C54 C59 1.382(7) .
C54 C55 1.392(7) .
C55 C56 1.391(7) .
C55 H55A 0.9346 .
C56 C57 1.385(7) .
C56 H56A 0.9315 .
C57 C58 1.383(7) .
C57 C60 1.495(6) .
C58 C59 1.385(7) .
C58 H58A 0.9330 .
C59 H59A 0.9339 .
C61 C62 1.388(7) .
C61 H61A 0.9332 .
C62 C63 1.383(7) .
C62 H62A 0.9314 .
C63 C64 1.371(7) .
C63 C66 1.484(7) .
C64 C65 1.403(7) .
C64 H64A 0.9332 .
C65 H65A 0.9307 .
C66 C71 1.400(7) .
C66 C67 1.404(7) .
C67 C68 1.378(7) .
C67 H67A 0.9310 .
C68 C69 1.390(7) .
C68 H68A 0.9293 .
C69 C70 1.387(7) .
C69 C72 1.509(6) .
C70 C71 1.384(7) .
C70 H70A 0.9319 .
C71 H71A 0.9292 .
C73 C74 1.373(9) .
C73 H73A 0.9322 .
C74 C75 1.387(9) .
C74 H74A 0.9305 .
C75 C76 1.365(9) .
C75 C78 1.478(7) .
C76 C77 1.392(8) .
C76 H76A 0.9312 .
C77 H77A 0.9319 .
C78 C83 1.397(8) .
C78 C79 1.399(8) .
C79 C80 1.380(7) .
C79 H79A 0.9336 .
C80 C81 1.380(7) .
C80 H80A 0.9313 .
C81 C82 1.392(7) .
C81 C84 1.503(7) .
C82 C83 1.379(7) .
C82 H82A 0.9338 .
C83 H83A 0.9324 .
C85 C86 1.372(7) .
C85 H85A 0.9306 .
C86 C87 1.378(7) .
C86 H86A 0.9321 .
C87 C88 1.390(7) .
C87 C90 1.471(6) .
C88 C89 1.381(7) .
C88 H88A 0.9311 .
C89 H89A 0.9304 .
C90 C91 1.393(7) .
C90 C95 1.399(7) .
C91 C92 1.385(7) .
C91 H91A 0.9295 .
C92 C93 1.394(7) .
C92 H92A 0.9323 .
C93 C94 1.396(7) .
C93 C96 1.479(6) .
C94 C95 1.386(6) .
C94 H94A 0.9288 .
C95 H95A 0.9307 .
C96 Sm1 2.871(5) 3_547
