# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_t
_database_code_depnum_ccdc_archive 'CCDC 844899'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H33 N18 O15 Sm'
_chemical_formula_sum            'C21 H33 N18 O15 Sm'
_chemical_formula_weight         928.00

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   10.562(2)
_cell_length_b                   23.525(5)
_cell_length_c                   14.459(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.93(3)
_cell_angle_gamma                90.00
_cell_volume                     3454.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1868
_exptl_absorpt_coefficient_mu    1.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7154
_exptl_absorpt_correction_T_max  0.7154
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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  'Regaku mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            35628
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7906
_reflns_number_gt                5041
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7906
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1684
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.001
_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 0.83924(3) 0.552059(15) 0.63778(2) 0.02412(13) Uani 1 1 d . . .
C10 C 0.8731(8) 0.6997(3) 0.1716(5) 0.0351(18) Uani 1 1 d . . .
C4 C 1.4300(7) 0.6183(3) 1.0230(5) 0.0344(18) Uani 1 1 d . . .
C1 C 1.0959(7) 0.5031(3) 0.7272(5) 0.0240(15) Uani 1 1 d . . .
C3 C 1.3792(8) 0.5658(3) 0.9703(5) 0.0356(18) Uani 1 1 d . . .
C11 C 0.8080(7) 0.6979(3) 0.0672(5) 0.0299(16) Uani 1 1 d . . .
C12 C 0.7945(8) 0.6469(4) 0.0155(5) 0.042(2) Uani 1 1 d . . .
H12 H 0.8236 0.6133 0.0485 0.051 Uiso 1 1 calc R . .
C2 C 1.2386(7) 0.4846(3) 0.7663(5) 0.0344(18) Uani 1 1 d . . .
H2A H 1.2429 0.4435 0.7700 0.041 Uiso 1 1 calc R . .
H2B H 1.2884 0.4970 0.7226 0.041 Uiso 1 1 calc R . .
C9 C 1.0002(7) 0.6428(3) 0.4010(5) 0.0344(18) Uani 1 1 d . . .
H9A H 1.0619 0.6651 0.4494 0.041 Uiso 1 1 calc R . .
H9B H 1.0462 0.6091 0.3887 0.041 Uiso 1 1 calc R . .
C8 C 0.8857(8) 0.6243(3) 0.4409(5) 0.0318(17) Uani 1 1 d . . .
C6 C 1.5116(9) 0.7131(4) 1.1206(6) 0.047(2) Uani 1 1 d . . .
H6 H 1.5408 0.7456 1.1568 0.056 Uiso 1 1 calc R . .
C5 C 1.4211(8) 0.6706(3) 0.9783(6) 0.0386(19) Uani 1 1 d . . .
H5 H 1.3889 0.6724 0.9117 0.046 Uiso 1 1 calc R . .
C7 C 1.5255(9) 0.6607(4) 1.1646(6) 0.052(2) Uani 1 1 d . . .
H7 H 1.5659 0.6587 1.2303 0.063 Uiso 1 1 calc R . .
C13 C 0.6989(10) 0.6940(4) -0.1219(6) 0.059(3) Uani 1 1 d . . .
H13 H 0.6607 0.6946 -0.1880 0.070 Uiso 1 1 calc R . .
C19 C 0.8474(6) 0.1190(2) 0.3646(4) 0.0181(13) Uani 1 1 d . . .
H19 H 0.8207 0.1183 0.2977 0.022 Uiso 1 1 calc R . .
C21 C 0.9340(6) 0.1216(3) 0.5647(4) 0.0206(14) Uani 1 1 d . . .
H21 H 0.9626 0.1223 0.6315 0.025 Uiso 1 1 calc R . .
C15 C 0.6150(8) 0.3786(3) 0.3632(5) 0.0335(17) Uani 1 1 d . . .
C18 C 0.8523(7) 0.1673(3) 0.4116(5) 0.0324(17) Uani 1 1 d . . .
C17 C 0.8086(7) 0.2197(3) 0.3587(5) 0.0298(16) Uani 1 1 d . . .
C20 C 0.9279(8) 0.0736(4) 0.5167(6) 0.042(2) Uani 1 1 d . . .
H20 H 0.9552 0.0403 0.5509 0.050 Uiso 1 1 calc R . .
C16 C 0.7439(8) 0.3650(3) 0.3399(6) 0.0373(18) Uani 1 1 d . . .
H16A H 0.7452 0.3845 0.2811 0.045 Uiso 1 1 calc R . .
H16B H 0.8164 0.3796 0.3912 0.045 Uiso 1 1 calc R . .
C14 C 0.7098(10) 0.7442(4) -0.0709(7) 0.060(3) Uani 1 1 d . . .
H14 H 0.6770 0.7774 -0.1037 0.073 Uiso 1 1 calc R . .
N8 N 0.9579(6) 0.6759(2) 0.3128(4) 0.0315(14) Uani 1 1 d . . .
N2 N 1.2973(6) 0.5085(3) 0.8611(4) 0.0326(14) Uani 1 1 d . . .
N7 N 0.9021(6) 0.6534(3) 0.2261(4) 0.0362(15) Uani 1 1 d . . .
N10 N 0.9083(7) 0.7480(3) 0.2231(5) 0.0415(17) Uani 1 1 d . . .
N1 N 1.3382(6) 0.5624(3) 0.8743(4) 0.0368(16) Uani 1 1 d . . .
N6 N 1.4837(7) 0.6127(3) 1.1172(4) 0.0465(18) Uani 1 1 d . . .
N5 N 1.4562(7) 0.7173(3) 1.0261(5) 0.0490(18) Uani 1 1 d . . .
N3 N 1.3097(7) 0.4804(3) 0.9424(5) 0.0404(16) Uani 1 1 d . . .
N12 N 0.7656(7) 0.7469(3) 0.0233(5) 0.0430(17) Uani 1 1 d . . .
N4 N 1.3627(7) 0.5169(3) 1.0128(5) 0.0414(16) Uani 1 1 d . . .
N9 N 0.9617(7) 0.7315(3) 0.3139(4) 0.0437(17) Uani 1 1 d . . .
N11 N 0.7414(7) 0.6447(3) -0.0793(5) 0.0476(18) Uani 1 1 d . . .
N13 N 0.8155(6) 0.2700(3) 0.4028(4) 0.0364(15) Uani 1 1 d . . .
N16 N 0.7578(7) 0.2242(3) 0.2619(5) 0.0505(19) Uani 1 1 d . . .
N14 N 0.7645(6) 0.3046(3) 0.3282(5) 0.0364(15) Uani 1 1 d . . .
N18 N 0.8974(7) 0.1694(3) 0.5137(5) 0.057(2) Uani 1 1 d . . .
N15 N 0.7307(7) 0.2794(3) 0.2450(4) 0.0463(18) Uani 1 1 d . . .
N17 N 0.8814(3) 0.07076(14) 0.4149(2) 0.059(2) Uani 1 1 d . . .
O7 O 0.7929(3) 0.44842(14) 0.6741(2) 0.0398(13) Uani 1 1 d R . .
H7A H 0.8681 0.4358 0.7048 0.060 Uiso 1 1 d R . .
H7B H 0.7829 0.4223 0.6320 0.060 Uiso 1 1 d R . .
O8 O 0.7501(3) 0.55621(14) 0.7767(2) 0.0374(12) Uani 1 1 d R . .
H8A H 0.7509 0.5841 0.8142 0.056 Uiso 1 1 d R . .
H8B H 0.6823 0.5370 0.7775 0.056 Uiso 1 1 d R . .
O1 O 1.0514(5) 0.5052(2) 0.6364(3) 0.0338(12) Uani 1 1 d . . .
O2 O 1.0278(5) 0.5139(2) 0.7825(3) 0.0349(12) Uani 1 1 d . . .
O4 O 0.7726(3) 0.62719(13) 0.3860(2) 0.0452(14) Uani 1 1 d . . .
O9 O 0.7128(3) 0.64233(13) 0.6120(2) 0.0448(14) Uani 1 1 d R . .
H9C H 0.6463 0.6527 0.6300 0.067 Uiso 1 1 d R . .
H9D H 0.7227 0.6771 0.5993 0.067 Uiso 1 1 d R . .
O10 O 0.6093(3) 0.53142(13) 0.5716(2) 0.0355(12) Uani 1 1 d R . .
H10A H 0.5595 0.5487 0.5995 0.053 Uiso 1 1 d R . .
H10B H 0.5855 0.5363 0.5110 0.053 Uiso 1 1 d R . .
O3 O 0.9208(4) 0.60649(15) 0.5256(2) 0.0385(13) Uani 1 1 d . . .
O11 O 0.8017(4) 0.49671(15) 0.4903(2) 0.0397(13) Uani 1 1 d R . .
H11A H 0.8210 0.4620 0.5028 0.059 Uiso 1 1 d R . .
H11B H 0.8068 0.4886 0.4342 0.059 Uiso 1 1 d R . .
O5 O 0.6078(5) 0.4285(2) 0.3925(4) 0.0476(15) Uani 1 1 d . . .
O6 O 0.5253(3) 0.34257(11) 0.34768(18) 0.0505(15) Uani 1 1 d . . .
O13 O 0.4662(3) 0.41441(11) 0.60865(18) 0.0571(17) Uani 1 1 d R . .
H13A H 0.3883 0.4076 0.6114 0.086 Uiso 1 1 d R . .
H13B H 0.4918 0.4326 0.6613 0.086 Uiso 1 1 d R . .
O12 O 0.9746(3) 0.62840(11) 0.73059(18) 0.0369(13) Uani 1 1 d R . .
H12A H 0.9521 0.6632 0.7280 0.055 Uiso 1 1 d R . .
H12B H 1.0116 0.6247 0.7904 0.055 Uiso 1 1 d R . .
O14 O 0.5526(3) 0.48652(11) 0.76732(18) 0.070(2) Uani 1 1 d R . .
H14A H 0.5624 0.4897 0.8274 0.105 Uiso 1 1 d R . .
H14B H 0.6230 0.4715 0.7612 0.105 Uiso 1 1 d R . .
O15 O 0.6420(3) 0.33399(11) 0.58060(18) 0.082(2) Uani 1 1 d R . .
H15A H 0.5755 0.3184 0.5923 0.124 Uiso 1 1 d R . .
H15B H 0.7183 0.3259 0.6162 0.124 Uiso 1 1 d R . .


_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 O10 2.403(3) . ?
Sm1 O3 2.404(3) . ?
Sm1 O11 2.436(3) . ?
Sm1 O8 2.443(3) . ?
Sm1 O12 2.453(3) . ?
Sm1 O9 2.482(3) . ?
Sm1 O1 2.503(5) . ?
Sm1 O7 2.569(3) . ?
Sm1 O2 2.620(5) . ?
Sm1 C1 2.903(7) . ?
C10 N7 1.329(9) . ?
C10 N10 1.354(10) . ?
C10 C11 1.478(10) . ?
C4 N6 1.331(9) . ?
C4 C5 1.382(10) . ?
C4 C3 1.472(10) . ?
C1 O2 1.240(8) . ?
C1 O1 1.268(8) . ?
C1 C2 1.520(10) . ?
C3 N4 1.339(9) . ?
C3 N1 1.339(10) . ?
C11 N12 1.334(9) . ?
C11 C12 1.400(10) . ?
C12 N11 1.331(10) . ?
C12 H12 0.9300 . ?
C2 N2 1.453(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C9 N8 1.457(9) . ?
C9 C8 1.539(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 O4 1.241(8) . ?
C8 O3 1.251(8) . ?
C6 N5 1.334(10) . ?
C6 C7 1.376(11) . ?
C6 H6 0.9300 . ?
C5 N5 1.297(10) . ?
C5 H5 0.9300 . ?
C7 N6 1.331(10) . ?
C7 H7 0.9300 . ?
C13 N11 1.333(11) . ?
C13 C14 1.380(13) . ?
C13 H13 0.9300 . ?
C19 C18 1.318(9) . ?
C19 N17 1.342(6) . ?
C19 H19 0.9300 . ?
C21 C20 1.317(10) . ?
C21 N18 1.342(9) . ?
C21 H21 0.9300 . ?
C15 O6 1.245(8) . ?
C15 O5 1.257(9) . ?
C15 C16 1.524(11) . ?
C18 N18 1.422(10) . ?
C18 C17 1.457(10) . ?
C17 N13 1.336(9) . ?
C17 N16 1.360(9) . ?
C20 N17 1.421(8) . ?
C20 H20 0.9300 . ?
C16 N14 1.453(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C14 N12 1.330(11) . ?
C14 H14 0.9300 . ?
N8 N9 1.308(8) . ?
N8 N7 1.340(8) . ?
N2 N3 1.324(8) . ?
N2 N1 1.335(8) . ?
N10 N9 1.336(8) . ?
N3 N4 1.331(8) . ?
N13 N14 1.341(8) . ?
N16 N15 1.338(9) . ?
N14 N15 1.301(8) . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8500 . ?
O8 H8A 0.8501 . ?
O8 H8B 0.8500 . ?
O9 H9C 0.8499 . ?
O9 H9D 0.8500 . ?
O10 H10A 0.8501 . ?
O10 H10B 0.8501 . ?
O11 H11A 0.8501 . ?
O11 H11B 0.8500 . ?
O13 H13A 0.8500 . ?
O13 H13B 0.8500 . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8498 . ?
O14 H14A 0.8501 . ?
O14 H14B 0.8500 . ?
O15 H15A 0.8500 . ?
O15 H15B 0.8500 . ?

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
O10 Sm1 O3 110.42(12) . . ?
O10 Sm1 O11 68.86(11) . . ?
O3 Sm1 O11 72.34(9) . . ?
O10 Sm1 O8 76.12(11) . . ?
O3 Sm1 O8 145.45(11) . . ?
O11 Sm1 O8 137.22(11) . . ?
O10 Sm1 O12 137.68(10) . . ?
O3 Sm1 O12 73.51(10) . . ?
O11 Sm1 O12 143.19(11) . . ?
O8 Sm1 O12 79.58(10) . . ?
O10 Sm1 O9 70.71(8) . . ?
O3 Sm1 O9 73.75(11) . . ?
O11 Sm1 O9 111.96(12) . . ?
O8 Sm1 O9 77.09(10) . . ?
O12 Sm1 O9 70.40(10) . . ?
O10 Sm1 O1 135.83(14) . . ?
O3 Sm1 O1 75.03(15) . . ?
O11 Sm1 O1 71.86(14) . . ?
O8 Sm1 O1 124.91(13) . . ?
O12 Sm1 O1 86.45(13) . . ?
O9 Sm1 O1 145.26(14) . . ?
O10 Sm1 O7 70.21(11) . . ?
O3 Sm1 O7 140.08(11) . . ?
O11 Sm1 O7 71.16(11) . . ?
O8 Sm1 O7 74.46(9) . . ?
O12 Sm1 O7 134.28(10) . . ?
O9 Sm1 O7 135.90(10) . . ?
O1 Sm1 O7 78.74(14) . . ?
O10 Sm1 O2 135.46(14) . . ?
O3 Sm1 O2 112.75(14) . . ?
O11 Sm1 O2 114.94(14) . . ?
O8 Sm1 O2 74.76(13) . . ?
O12 Sm1 O2 67.20(13) . . ?
O9 Sm1 O2 132.29(13) . . ?
O1 Sm1 O2 50.91(15) . . ?
O7 Sm1 O2 69.97(14) . . ?
O10 Sm1 C1 144.64(15) . . ?
O3 Sm1 C1 92.76(16) . . ?
O11 Sm1 C1 94.90(16) . . ?
O8 Sm1 C1 99.99(15) . . ?
O12 Sm1 C1 73.39(14) . . ?
O9 Sm1 C1 143.61(15) . . ?
O1 Sm1 C1 25.80(16) . . ?
O7 Sm1 C1 74.88(14) . . ?
O2 Sm1 C1 25.30(16) . . ?
N7 C10 N10 112.2(7) . . ?
N7 C10 C11 123.3(7) . . ?
N10 C10 C11 124.5(7) . . ?
N6 C4 C5 121.4(7) . . ?
N6 C4 C3 116.1(7) . . ?
C5 C4 C3 122.5(7) . . ?
O2 C1 O1 122.9(7) . . ?
O2 C1 C2 120.7(6) . . ?
O1 C1 C2 116.4(6) . . ?
O2 C1 Sm1 64.5(4) . . ?
O1 C1 Sm1 59.2(4) . . ?
C2 C1 Sm1 171.2(5) . . ?
N4 C3 N1 112.2(7) . . ?
N4 C3 C4 124.0(7) . . ?
N1 C3 C4 123.8(7) . . ?
N12 C11 C12 121.1(7) . . ?
N12 C11 C10 117.5(7) . . ?
C12 C11 C10 121.4(7) . . ?
N11 C12 C11 122.3(8) . . ?
N11 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
N2 C2 C1 111.3(6) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N8 C9 C8 113.3(6) . . ?
N8 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
N8 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
O4 C8 O3 128.3(7) . . ?
O4 C8 C9 117.5(6) . . ?
O3 C8 C9 114.2(6) . . ?
N5 C6 C7 120.1(8) . . ?
N5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
N5 C5 C4 122.2(7) . . ?
N5 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N6 C7 C6 122.9(8) . . ?
N6 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
N11 C13 C14 121.9(8) . . ?
N11 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C18 C19 N17 118.9(6) . . ?
C18 C19 H19 120.6 . . ?
N17 C19 H19 120.6 . . ?
C20 C21 N18 117.6(6) . . ?
C20 C21 H21 121.2 . . ?
N18 C21 H21 121.2 . . ?
O6 C15 O5 125.7(7) . . ?
O6 C15 C16 119.9(6) . . ?
O5 C15 C16 114.3(7) . . ?
C19 C18 N18 121.4(7) . . ?
C19 C18 C17 119.8(6) . . ?
N18 C18 C17 118.8(7) . . ?
N13 C17 N16 112.1(6) . . ?
N13 C17 C18 122.1(6) . . ?
N16 C17 C18 125.8(7) . . ?
C21 C20 N17 122.6(6) . . ?
C21 C20 H20 118.7 . . ?
N17 C20 H20 118.7 . . ?
N14 C16 C15 113.8(6) . . ?
N14 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
N14 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
N12 C14 C13 122.5(9) . . ?
N12 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
N9 N8 N7 114.2(6) . . ?
N9 N8 C9 121.6(6) . . ?
N7 N8 C9 123.9(6) . . ?
N3 N2 N1 113.4(6) . . ?
N3 N2 C2 123.9(6) . . ?
N1 N2 C2 122.6(6) . . ?
C10 N7 N8 101.6(6) . . ?
N9 N10 C10 106.0(6) . . ?
N2 N1 C3 101.9(6) . . ?
C4 N6 C7 115.5(7) . . ?
C5 N5 C6 117.6(7) . . ?
N2 N3 N4 106.0(6) . . ?
C14 N12 C11 116.2(7) . . ?
N3 N4 C3 106.5(6) . . ?
N8 N9 N10 105.9(6) . . ?
C12 N11 C13 115.8(7) . . ?
C17 N13 N14 101.4(6) . . ?
N15 N16 C17 105.5(6) . . ?
N15 N14 N13 114.4(6) . . ?
N15 N14 C16 122.8(6) . . ?
N13 N14 C16 122.7(6) . . ?
C21 N18 C18 120.3(7) . . ?
N14 N15 N16 106.5(6) . . ?
C19 N17 C20 119.1(5) . . ?
Sm1 O7 H7A 103.6 . . ?
Sm1 O7 H7B 122.1 . . ?
H7A O7 H7B 92.2 . . ?
Sm1 O8 H8A 128.1 . . ?
Sm1 O8 H8B 120.5 . . ?
H8A O8 H8B 105.2 . . ?
C1 O1 Sm1 95.0(4) . . ?
C1 O2 Sm1 90.2(4) . . ?
Sm1 O9 H9C 131.0 . . ?
Sm1 O9 H9D 139.7 . . ?
H9C O9 H9D 87.1 . . ?
Sm1 O10 H10A 113.8 . . ?
Sm1 O10 H10B 111.4 . . ?
H10A O10 H10B 112.3 . . ?
C8 O3 Sm1 140.8(4) . . ?
Sm1 O11 H11A 110.9 . . ?
Sm1 O11 H11B 156.7 . . ?
H11A O11 H11B 84.9 . . ?
H13A O13 H13B 97.2 . . ?
Sm1 O12 H12A 124.6 . . ?
Sm1 O12 H12B 121.3 . . ?
H12A O12 H12B 100.8 . . ?
H14A O14 H14B 106.2 . . ?
H15A O15 H15B 118.7 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.146
