  
data_mlc07 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety 
 'C19 H25 N5 O8 Sm, C16 H36 N, 2(H2 O), 0.73(C3 H6 O), 0.27(C2 H6 O), 0.27O'
_chemical_formula_sum 
 'C37.75 H71 N6 O11.25 Sm' 
_chemical_formula_weight          939.36 
  
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' 
  
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/c 
  
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' 
  
_cell_length_a                    13.0658(4) 
_cell_length_b                    13.4504(4) 
_cell_length_c                    26.1778(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.3240(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      4600.4(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     33380 
_cell_measurement_theta_min       2.17 
_cell_measurement_theta_max       39.91 
  
_exptl_crystal_description        Plate 
_exptl_crystal_colour             Yellow 
_exptl_crystal_size_max           0.33 
_exptl_crystal_size_mid           0.24 
_exptl_crystal_size_min           0.11 
_exptl_crystal_density_meas       0 
_exptl_crystal_density_diffrn     1.356 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1966 
_exptl_absorpt_coefficient_mu     1.336 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   0.6669 
_exptl_absorpt_correction_T_max   0.8670 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker SMART 1000' 
_diffrn_measurement_method        'ω scans at 7 φ settings' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             150100 
_diffrn_reflns_av_R_equivalents   0.1100 
_diffrn_reflns_av_sigmaI/netI     0.0850 
_diffrn_reflns_limit_h_min        -23 
_diffrn_reflns_limit_h_max        23 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        24 
_diffrn_reflns_limit_l_min        -47 
_diffrn_reflns_limit_l_max        44 
_diffrn_reflns_theta_min          1.70 
_diffrn_reflns_theta_max          40.79 
_reflns_number_total              28270 
_reflns_number_gt                 14923 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART v5.630' 
_computing_cell_refinement        'Bruker SAINT v6.45A' 
_computing_data_reduction         'Bruker SAINT v6.45A' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker XP v5.1' 
_computing_publication_material   'Bruker XCIF v6.12' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            'Full matrix' 
_refine_ls_weighting_scheme       Sigma
_refine_ls_weighting_details      'w=1/s²(Fo²)' 
_atom_sites_solution_primary      'Direct methods'
_atom_sites_solution_secondary    'Difference Fourier map'
_atom_sites_solution_hydrogens    'Geometric positions'
_refine_ls_hydrogen_treatment     Riding 
_chemical_absolute_configuration  ?
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          28270 
_refine_ls_number_parameters      560 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.0997 
_refine_ls_R_factor_gt            0.0422 
_refine_ls_wR_factor_ref          0.0821 
_refine_ls_wR_factor_gt           0.0734 
_refine_ls_goodness_of_fit_ref    1.124 
_refine_ls_restrained_S_all       1.124 
_refine_ls_shift/su_max           0.009 
_refine_ls_shift/su_mean          0.000 
  
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 0.749402(9) 0.493082(6) 0.500093(5) 0.01163(2) Uani 1 1 d . . . 
O1 O 0.83129(11) 0.54895(11) 0.57849(5) 0.0167(3) Uani 1 1 d . . . 
O2 O 0.86581(16) 0.66681(13) 0.63658(6) 0.0331(4) Uani 1 1 d . . . 
O3 O 0.67171(11) 0.59412(11) 0.43370(5) 0.0177(3) Uani 1 1 d . . . 
O4 O 0.64445(14) 0.74176(13) 0.39520(7) 0.0302(4) Uani 1 1 d . . . 
O5 O 0.60381(10) 0.52918(11) 0.55147(5) 0.0159(3) Uani 1 1 d . . . 
O6 O 0.53015(12) 0.52775(11) 0.62796(6) 0.0215(3) Uani 1 1 d . . . 
O7 O 0.89818(11) 0.55757(11) 0.45846(5) 0.0160(3) Uani 1 1 d . . . 
O8 O 0.96780(11) 0.60923(10) 0.38552(5) 0.0173(3) Uani 1 1 d . . . 
N1 N 0.75157(12) 0.67892(12) 0.51488(6) 0.0151(3) Uani 1 1 d . . . 
N2 N 0.70324(13) 0.35117(12) 0.56817(6) 0.0167(3) Uani 1 1 d . . . 
N3 N 0.60290(13) 0.37885(13) 0.46762(7) 0.0169(3) Uani 1 1 d . . . 
H3 H 0.5527 0.4220 0.4556 0.020 Uiso 1 1 calc R . . 
N4 N 0.79491(12) 0.40271(12) 0.41212(6) 0.0159(3) Uani 1 1 d . . . 
N5 N 0.89392(12) 0.36070(13) 0.51156(6) 0.0161(3) Uani 1 1 d . . . 
H5 H 0.9447 0.3926 0.5304 0.019 Uiso 1 1 calc R . . 
C1 C 0.71398(15) 0.74032(15) 0.47917(8) 0.0200(4) Uani 1 1 d . . . 
C2 C 0.7132(2) 0.84255(18) 0.48628(10) 0.0312(5) Uani 1 1 d . . . 
H2 H 0.6867 0.8855 0.4606 0.037 Uiso 1 1 calc R . . 
C3 C 0.7519(2) 0.88076(19) 0.53180(12) 0.0380(6) Uani 1 1 d . . . 
H3A H 0.7521 0.9505 0.5376 0.046 Uiso 1 1 calc R . . 
C4 C 0.79008(18) 0.81689(17) 0.56864(10) 0.0278(5) Uani 1 1 d . . . 
H4 H 0.8161 0.8416 0.6001 0.033 Uiso 1 1 calc R . . 
C5 C 0.78934(15) 0.71522(15) 0.55832(8) 0.0169(3) Uani 1 1 d . . . 
C6 C 0.67327(15) 0.68875(16) 0.43154(8) 0.0194(4) Uani 1 1 d . . . 
C7 C 0.83187(16) 0.63731(16) 0.59481(7) 0.0184(4) Uani 1 1 d . . . 
C8 C 0.63324(16) 0.27703(15) 0.54488(8) 0.0215(4) Uani 1 1 d . . . 
H8A H 0.5978 0.2405 0.5724 0.026 Uiso 1 1 calc R . . 
H8B H 0.6741 0.2283 0.5253 0.026 Uiso 1 1 calc R . . 
C9 C 0.55378(15) 0.32308(16) 0.50960(8) 0.0200(4) Uani 1 1 d . . . 
H9A H 0.5099 0.2700 0.4951 0.024 Uiso 1 1 calc R . . 
H9B H 0.5096 0.3686 0.5294 0.024 Uiso 1 1 calc R . . 
C10 C 0.62843(16) 0.31494(16) 0.42359(8) 0.0207(4) Uani 1 1 d . . . 
H10A H 0.5648 0.2949 0.4057 0.025 Uiso 1 1 calc R . . 
H10B H 0.6633 0.2540 0.4358 0.025 Uiso 1 1 calc R . . 
C11 C 0.69746(16) 0.37008(16) 0.38700(8) 0.0203(4) Uani 1 1 d . . . 
H11A H 0.7137 0.3263 0.3577 0.024 Uiso 1 1 calc R . . 
H11B H 0.6609 0.4291 0.3736 0.024 Uiso 1 1 calc R . . 
C12 C 0.86244(16) 0.31613(15) 0.42120(8) 0.0195(4) Uani 1 1 d . . . 
H12A H 0.8974 0.2988 0.3889 0.023 Uiso 1 1 calc R . . 
H12B H 0.8201 0.2585 0.4313 0.023 Uiso 1 1 calc R . . 
C13 C 0.94255(15) 0.33517(15) 0.46240(8) 0.0192(4) Uani 1 1 d . . . 
H13A H 0.9854 0.2751 0.4668 0.023 Uiso 1 1 calc R . . 
H13B H 0.9876 0.3904 0.4516 0.023 Uiso 1 1 calc R . . 
C14 C 0.86704(16) 0.27239(15) 0.54176(8) 0.0210(4) Uani 1 1 d . . . 
H14A H 0.9302 0.2409 0.5552 0.025 Uiso 1 1 calc R . . 
H14B H 0.8315 0.2235 0.5197 0.025 Uiso 1 1 calc R . . 
C15 C 0.79847(16) 0.30112(16) 0.58558(8) 0.0205(4) Uani 1 1 d . . . 
H15A H 0.7802 0.2407 0.6051 0.025 Uiso 1 1 calc R . . 
H15B H 0.8364 0.3462 0.6089 0.025 Uiso 1 1 calc R . . 
C16 C 0.65352(16) 0.40221(15) 0.61140(7) 0.0190(4) Uani 1 1 d . . . 
H16A H 0.7070 0.4239 0.6359 0.023 Uiso 1 1 calc R . . 
H16B H 0.6087 0.3542 0.6292 0.023 Uiso 1 1 calc R . . 
C17 C 0.58986(13) 0.49232(15) 0.59587(7) 0.0151(3) Uani 1 1 d . . . 
C18 C 0.84566(15) 0.47818(15) 0.38000(7) 0.0184(4) Uani 1 1 d . . . 
H18A H 0.7927 0.5145 0.3603 0.022 Uiso 1 1 calc R . . 
H18B H 0.8906 0.4439 0.3553 0.022 Uiso 1 1 calc R . . 
C19 C 0.90991(14) 0.55370(14) 0.41028(7) 0.0144(3) Uani 1 1 d . . . 
N6 N 0.86250(13) 0.71151(13) 0.78117(7) 0.0179(3) Uani 1 1 d . . . 
C21 C 0.96214(15) 0.69486(16) 0.75227(8) 0.0203(4) Uani 1 1 d . . . 
H21A H 0.9774 0.6228 0.7523 0.024 Uiso 1 1 calc R . . 
H21B H 0.9516 0.7154 0.7163 0.024 Uiso 1 1 calc R . . 
C22 C 1.05523(16) 0.74992(18) 0.77334(9) 0.0244(4) Uani 1 1 d . . . 
H22A H 1.0789 0.7174 0.8052 0.029 Uiso 1 1 calc R . . 
H22B H 1.0362 0.8193 0.7816 0.029 Uiso 1 1 calc R . . 
C23 C 1.14156(17) 0.74973(18) 0.73421(9) 0.0253(4) Uani 1 1 d . . . 
H23A H 1.1591 0.6802 0.7255 0.030 Uiso 1 1 calc R . . 
H23B H 1.1177 0.7831 0.7026 0.030 Uiso 1 1 calc R . . 
C24 C 1.23715(19) 0.8025(2) 0.75422(11) 0.0341(5) Uani 1 1 d . . . 
H24A H 1.2187 0.8690 0.7663 0.051 Uiso 1 1 calc R . . 
H24B H 1.2873 0.8082 0.7267 0.051 Uiso 1 1 calc R . . 
H24C H 1.2668 0.7642 0.7825 0.051 Uiso 1 1 calc R . . 
C25 C 0.87442(16) 0.68297(15) 0.83708(8) 0.0201(4) Uani 1 1 d . . . 
H25A H 0.8095 0.6981 0.8548 0.024 Uiso 1 1 calc R . . 
H25B H 0.9283 0.7253 0.8525 0.024 Uiso 1 1 calc R . . 
C26 C 0.9016(2) 0.57446(18) 0.84711(10) 0.0307(5) Uani 1 1 d . . . 
H26A H 0.8431 0.5317 0.8372 0.037 Uiso 1 1 calc R . . 
H26B H 0.9610 0.5555 0.8259 0.037 Uiso 1 1 calc R . . 
C27 C 0.9270(3) 0.5576(2) 0.90237(11) 0.0415(7) Uani 1 1 d . . . 
H27A H 0.8708 0.5850 0.9233 0.050 Uiso 1 1 calc R . . 
H27B H 0.9898 0.5955 0.9108 0.050 Uiso 1 1 calc R . . 
C28 C 0.9436(3) 0.4504(2) 0.91739(15) 0.0572(9) Uani 1 1 d . . . 
H28A H 0.8780 0.4151 0.9166 0.086 Uiso 1 1 calc R . . 
H28B H 0.9726 0.4475 0.9520 0.086 Uiso 1 1 calc R . . 
H28C H 0.9909 0.4191 0.8933 0.086 Uiso 1 1 calc R . . 
C29 C 0.78151(16) 0.64776(16) 0.75474(8) 0.0217(4) Uani 1 1 d . . . 
H29A H 0.7824 0.6628 0.7177 0.026 Uiso 1 1 calc R . . 
H29B H 0.8005 0.5770 0.7589 0.026 Uiso 1 1 calc R . . 
C30 C 0.67294(17) 0.66189(19) 0.77416(10) 0.0264(5) Uani 1 1 d . . . 
H30A H 0.6706 0.6476 0.8112 0.032 Uiso 1 1 calc R . . 
H30B H 0.6513 0.7317 0.7688 0.032 Uiso 1 1 calc R . . 
C31 C 0.60072(19) 0.5924(3) 0.74578(13) 0.0475(9) Uani 1 1 d . . . 
H31A H 0.6184 0.5227 0.7542 0.057 Uiso 1 1 calc R . . 
H31B H 0.6096 0.6014 0.7085 0.057 Uiso 1 1 calc R . . 
C32 C 0.4887(2) 0.6117(3) 0.75961(14) 0.0548(10) Uani 1 1 d . . . 
H32A H 0.4784 0.5975 0.7959 0.082 Uiso 1 1 calc R . . 
H32B H 0.4443 0.5687 0.7390 0.082 Uiso 1 1 calc R . . 
H32C H 0.4719 0.6815 0.7527 0.082 Uiso 1 1 calc R . . 
C33 C 0.83249(16) 0.82028(15) 0.78019(8) 0.0195(4) Uani 1 1 d . . . 
H33A H 0.8863 0.8589 0.7981 0.023 Uiso 1 1 calc R . . 
H33B H 0.7683 0.8283 0.7997 0.023 Uiso 1 1 calc R . . 
C34 C 0.8166(2) 0.86491(18) 0.72708(9) 0.0264(5) Uani 1 1 d . . . 
H34A H 0.8793 0.8556 0.7065 0.032 Uiso 1 1 calc R . . 
H34B H 0.7595 0.8303 0.7095 0.032 Uiso 1 1 calc R . . 
C35 C 0.79252(19) 0.97465(17) 0.73141(9) 0.0273(5) Uani 1 1 d . . . 
H35A H 0.8509 1.0091 0.7479 0.033 Uiso 1 1 calc R . . 
H35B H 0.7319 0.9836 0.7534 0.033 Uiso 1 1 calc R . . 
C36 C 0.7715(2) 1.0218(2) 0.67930(10) 0.0353(6) Uani 1 1 d . . . 
H36A H 0.8324 1.0157 0.6579 0.053 Uiso 1 1 calc R . . 
H36B H 0.7546 1.0923 0.6838 0.053 Uiso 1 1 calc R . . 
H36C H 0.7139 0.9877 0.6628 0.053 Uiso 1 1 calc R . . 
O21 O 0.41633(5) 0.39014(9) 0.68660(6) 0.0369(4) Uani 1 1 d D . . 
H21C H 0.39739(6) 0.3434(9) 0.6605(4) 0.055 Uiso 1 1 d D . . 
H21D H 0.452(2) 0.4430(13) 0.6699(6) 0.055 Uiso 1 1 d D . . 
O22 O 0.07459(5) 0.50961(6) 0.30924(6) 0.0261(3) Uani 1 1 d D . . 
H22C H 0.09856(6) 0.4524(8) 0.3277(6) 0.039 Uiso 1 1 d D . . 
H22D H 0.0381(18) 0.5501(13) 0.3332(5) 0.039 Uiso 1 1 d D . . 
O51 O 0.3632(3) 0.9306(2) 0.54304(17) 0.0686(12) Uani 0.731(3) 1 d P A 1 
C51 C 0.5010(4) 1.0204(4) 0.5845(2) 0.0667(15) Uani 0.731(3) 1 d P A 1 
H51A H 0.4797 1.0902 0.5856 0.100 Uiso 0.731(3) 1 calc PR A 1 
H51B H 0.5430 1.0091 0.5542 0.100 Uiso 0.731(3) 1 calc PR A 1 
H51C H 0.5409 1.0046 0.6152 0.100 Uiso 0.731(3) 1 calc PR A 1 
C52 C 0.4046(5) 0.9525(3) 0.5821(2) 0.0542(14) Uani 0.731(3) 1 d P A 1 
C53 C 0.3596(5) 0.9324(4) 0.6253(3) 0.083(2) Uani 0.731(3) 1 d P A 1 
H53A H 0.3000 0.8898 0.6188 0.125 Uiso 0.731(3) 1 calc PR A 1 
H53B H 0.3372 0.9944 0.6414 0.125 Uiso 0.731(3) 1 calc PR A 1 
H53C H 0.4076 0.8979 0.6480 0.125 Uiso 0.731(3) 1 calc PR A 1 
O61 O 0.5133(6) 0.8689(5) 0.7101(3) 0.0395(19) Uani 0.269(3) 1 d P A 2 
H61 H 0.5515 0.8196 0.7152 0.059 Uiso 0.269(3) 1 calc PR A 2 
C62 C 0.4947(11) 0.8807(10) 0.6546(6) 0.062(4) Uani 0.269(3) 1 d P A 2 
H62A H 0.4668 0.8146 0.6454 0.075 Uiso 0.269(3) 1 calc PR A 2 
H62B H 0.5653 0.8803 0.6412 0.075 Uiso 0.269(3) 1 calc PR A 2 
C64 C 0.4410(11) 0.9466(11) 0.6164(9) 0.091(8) Uani 0.269(3) 1 d P A 2 
H64A H 0.4541 0.9223 0.5818 0.137 Uiso 0.269(3) 1 calc PR A 2 
H64B H 0.4667 1.0148 0.6198 0.137 Uiso 0.269(3) 1 calc PR A 2 
H64C H 0.3672 0.9458 0.6229 0.137 Uiso 0.269(3) 1 calc PR A 2 
O71 O 0.6114(5) 0.7249(5) 0.6485(2) 0.0293(15) Uani 0.269(3) 1 d P A 2 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
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 O5 2.3858(14) . yes 
Sm1 O7 2.3964(14) . yes 
Sm1 O3 2.4246(14) . yes 
Sm1 O1 2.4283(14) . yes 
Sm1 N1 2.5295(17) . yes 
Sm1 N3 2.5940(17) . yes 
Sm1 N5 2.6115(16) . yes 
Sm1 N4 2.6740(16) . yes 
Sm1 N2 2.6824(16) . yes 
O1 C7 1.263(2) . ? 
O2 C7 1.243(2) . ? 
O3 C6 1.274(3) . ? 
O4 C6 1.245(2) . ? 
O5 C17 1.278(2) . ? 
O6 C17 1.245(2) . ? 
O7 C19 1.272(2) . ? 
O8 C19 1.247(2) . ? 
N1 C5 1.330(3) . ? 
N1 C1 1.339(3) . ? 
N2 C16 1.477(3) . ? 
N2 C8 1.482(3) . ? 
N2 C15 1.484(3) . ? 
N3 C10 1.478(3) . ? 
N3 C9 1.480(3) . ? 
N4 C18 1.478(2) . ? 
N4 C12 1.479(3) . ? 
N4 C11 1.496(2) . ? 
N5 C14 1.471(3) . ? 
N5 C13 1.479(3) . ? 
C1 C2 1.388(3) . ? 
C1 C6 1.520(3) . ? 
C2 C3 1.390(4) . ? 
C3 C4 1.383(4) . ? 
C4 C5 1.394(3) . ? 
C5 C7 1.521(3) . ? 
C8 C9 1.518(3) . ? 
C10 C11 1.514(3) . ? 
C12 C13 1.520(3) . ? 
C14 C15 1.510(3) . ? 
C16 C17 1.524(3) . ? 
C18 C19 1.535(3) . ? 
N6 C33 1.515(3) . ? 
N6 C25 1.520(3) . ? 
N6 C29 1.525(2) . ? 
N6 C21 1.526(3) . ? 
C21 C22 1.525(3) . ? 
C22 C23 1.528(3) . ? 
C23 C24 1.527(3) . ? 
C25 C26 1.525(3) . ? 
C26 C27 1.500(4) . ? 
C27 C28 1.510(4) . ? 
C29 C30 1.522(3) . ? 
C30 C31 1.519(3) . ? 
C31 C32 1.532(4) . ? 
C33 C34 1.527(3) . ? 
C34 C35 1.514(3) . ? 
C35 C36 1.528(3) . ? 
O51 C52 1.191(6) . ? 
C51 C52 1.556(8) . ? 
C52 C53 1.306(8) . ? 
O61 C62 1.481(17) . ? 
C62 C64 1.51(2) . ? 
  
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 
O5 Sm1 O7 146.52(6) . . ? 
O5 Sm1 O3 87.60(5) . . ? 
O7 Sm1 O3 78.96(5) . . ? 
O5 Sm1 O1 79.02(5) . . ? 
O7 Sm1 O1 85.28(5) . . ? 
O3 Sm1 O1 127.82(5) . . ? 
O5 Sm1 N1 73.79(5) . . ? 
O7 Sm1 N1 72.75(5) . . ? 
O3 Sm1 N1 63.90(5) . . ? 
O1 Sm1 N1 63.92(5) . . ? 
O5 Sm1 N3 73.50(5) . . ? 
O7 Sm1 N3 131.63(5) . . ? 
O3 Sm1 N3 77.99(5) . . ? 
O1 Sm1 N3 141.36(5) . . ? 
N1 Sm1 N3 130.02(5) . . ? 
O5 Sm1 N5 130.71(5) . . ? 
O7 Sm1 N5 73.21(5) . . ? 
O3 Sm1 N5 139.83(5) . . ? 
O1 Sm1 N5 78.41(5) . . ? 
N1 Sm1 N5 130.45(5) . . ? 
N3 Sm1 N5 99.53(6) . . ? 
O5 Sm1 N4 139.46(5) . . ? 
O7 Sm1 N4 65.67(5) . . ? 
O3 Sm1 N4 74.43(5) . . ? 
O1 Sm1 N4 140.31(5) . . ? 
N1 Sm1 N4 125.36(5) . . ? 
N3 Sm1 N4 67.40(5) . . ? 
N5 Sm1 N4 67.97(5) . . ? 
O5 Sm1 N2 65.63(5) . . ? 
O7 Sm1 N2 138.22(5) . . ? 
O3 Sm1 N2 141.29(5) . . ? 
O1 Sm1 N2 76.02(5) . . ? 
N1 Sm1 N2 127.15(5) . . ? 
N3 Sm1 N2 68.16(5) . . ? 
N5 Sm1 N2 66.65(5) . . ? 
N4 Sm1 N2 107.50(5) . . ? 
C7 O1 Sm1 125.37(12) . . ? 
C6 O3 Sm1 125.80(13) . . ? 
C17 O5 Sm1 123.51(12) . . ? 
C19 O7 Sm1 122.58(12) . . ? 
C5 N1 C1 120.23(18) . . ? 
C5 N1 Sm1 119.83(13) . . ? 
C1 N1 Sm1 119.94(14) . . ? 
C16 N2 C8 110.79(16) . . ? 
C16 N2 C15 110.31(16) . . ? 
C8 N2 C15 109.60(16) . . ? 
C16 N2 Sm1 106.24(11) . . ? 
C8 N2 Sm1 110.25(12) . . ? 
C15 N2 Sm1 109.61(12) . . ? 
C10 N3 C9 112.65(16) . . ? 
C10 N3 Sm1 115.52(12) . . ? 
C9 N3 Sm1 112.28(12) . . ? 
C18 N4 C12 111.29(15) . . ? 
C18 N4 C11 109.58(16) . . ? 
C12 N4 C11 110.19(16) . . ? 
C18 N4 Sm1 106.28(11) . . ? 
C12 N4 Sm1 110.77(11) . . ? 
C11 N4 Sm1 108.61(11) . . ? 
C14 N5 C13 112.67(16) . . ? 
C14 N5 Sm1 115.96(12) . . ? 
C13 N5 Sm1 111.86(12) . . ? 
N1 C1 C2 121.4(2) . . ? 
N1 C1 C6 114.61(18) . . ? 
C2 C1 C6 124.01(19) . . ? 
C1 C2 C3 118.6(2) . . ? 
C4 C3 C2 119.7(2) . . ? 
C3 C4 C5 118.2(2) . . ? 
N1 C5 C4 121.9(2) . . ? 
N1 C5 C7 114.61(17) . . ? 
C4 C5 C7 123.52(19) . . ? 
O4 C6 O3 126.9(2) . . ? 
O4 C6 C1 117.9(2) . . ? 
O3 C6 C1 115.16(17) . . ? 
O2 C7 O1 126.8(2) . . ? 
O2 C7 C5 117.38(19) . . ? 
O1 C7 C5 115.76(17) . . ? 
N2 C8 C9 113.21(16) . . ? 
N3 C9 C8 111.14(16) . . ? 
N3 C10 C11 110.27(17) . . ? 
N4 C11 C10 112.00(17) . . ? 
N4 C12 C13 112.89(16) . . ? 
N5 C13 C12 111.03(16) . . ? 
N5 C14 C15 110.27(16) . . ? 
N2 C15 C14 112.50(17) . . ? 
N2 C16 C17 114.02(15) . . ? 
O6 C17 O5 123.96(18) . . ? 
O6 C17 C16 117.90(16) . . ? 
O5 C17 C16 118.09(16) . . ? 
N4 C18 C19 113.99(15) . . ? 
O8 C19 O7 124.58(18) . . ? 
O8 C19 C18 117.34(17) . . ? 
O7 C19 C18 118.04(16) . . ? 
C33 N6 C25 106.57(15) . . ? 
C33 N6 C29 110.88(16) . . ? 
C25 N6 C29 111.22(17) . . ? 
C33 N6 C21 110.78(16) . . ? 
C25 N6 C21 110.93(15) . . ? 
C29 N6 C21 106.52(15) . . ? 
C22 C21 N6 115.50(16) . . ? 
C21 C22 C23 110.31(17) . . ? 
C24 C23 C22 112.01(19) . . ? 
N6 C25 C26 115.47(17) . . ? 
C27 C26 C25 111.2(2) . . ? 
C26 C27 C28 115.2(3) . . ? 
C30 C29 N6 115.09(16) . . ? 
C31 C30 C29 109.71(19) . . ? 
C30 C31 C32 111.8(2) . . ? 
N6 C33 C34 115.39(16) . . ? 
C35 C34 C33 110.02(19) . . ? 
C34 C35 C36 112.0(2) . . ? 
O51 C52 C53 119.1(7) . . ? 
O51 C52 C51 122.9(6) . . ? 
C53 C52 C51 117.1(5) . . ? 
O61 C62 C64 141.9(12) . . ? 
  
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
N3 H3 O5  0.93 2.15 3.010(2) 152.5 3_666 
N3 H3 O6  0.93 2.53 3.288(2) 139.4 3_666 
N5 H5 O7  0.93 2.18 3.030(2) 152.0 3_766 
N5 H5 O8  0.93 2.47 3.261(2) 142.4 3_766 
O21 H21C O4  0.96 1.931(3) 2.889(2) 175.4(14) 3_666 
O21 H21D O6  0.96 1.884(4) 2.832(2) 169.0(18) . 
O22 H22C O2  0.96 1.912(2) 2.870(2) 174.7(7) 3_666 
O22 H22D O8  0.96 1.834(4) 2.7858(18) 170.7(17) 1_455 
O61 H61 O71  0.84 2.30 2.831(9) 121.5 . 
  
_diffrn_measured_fraction_theta_max    0.946 
_diffrn_reflns_theta_full              40.79 
_diffrn_measured_fraction_theta_full   0.946 
_refine_diff_density_max    3.079 
_refine_diff_density_min   -2.442 
_refine_diff_density_rms    0.142 
  
