# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1438772'
_audit_update_record             
;
2015-11-24 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H70 N4 O2 Sm'
_chemical_formula_sum            'C42 H70 N4 O2 Sm'
_chemical_formula_weight         813.37

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   P21/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                   26.2754(14)
_cell_length_b                   9.0495(5)
_cell_length_c                   17.5199(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.263(2)
_cell_angle_gamma                90.00
_cell_volume                     4159.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3129
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      19.44

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7410
_exptl_absorpt_correction_T_max  0.9443
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23262
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_sigmaI/netI    0.1151
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7326
_reflns_number_gt                4450
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART, (Bruker, 2004)'
_computing_cell_refinement       'Bruker SMART, (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT, (Bruker, 2004)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 2012)'

_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.

High anisotropic displacement parameters were found in one of the tBu 
substituents (C21 C22 C23), and a disorder model was
applied refining isotropically and converging to occupancies of  59/41 %.
;

_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)+(0.0801P)²+1.7811P] 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         7326
_refine_ls_number_parameters     457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.1780
_refine_ls_wR_factor_gt          0.1624
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.003

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 0.250212(19) 0.33682(5) 0.67433(3) 0.03677(18) Uani 1 1 d . . .
O1 O 0.2054(2) 0.3546(7) 0.7860(3) 0.0441(16) Uani 1 1 d . . .
O2 O 0.2926(2) 0.5609(7) 0.6987(3) 0.0420(16) Uani 1 1 d . . .
N1 N 0.1823(3) 0.1092(8) 0.6682(4) 0.049(2) Uani 1 1 d . . .
N2 N 0.1769(4) 0.4036(10) 0.5721(5) 0.060(2) Uani 1 1 d . . .
N3 N 0.3039(4) 0.3924(9) 0.5458(5) 0.055(2) Uani 1 1 d . . .
N4 N 0.3141(4) 0.1110(11) 0.6433(7) 0.081(3) Uani 1 1 d . . .
C1 C 0.1372(5) 0.1535(15) 0.6137(7) 0.077(4) Uani 1 1 d . . .
H1A H 0.1421 0.1092 0.5630 0.092 Uiso 1 1 calc R . .
H1B H 0.1057 0.1111 0.6330 0.092 Uiso 1 1 calc R . .
C2 C 0.1300(6) 0.3183(19) 0.6039(10) 0.125(7) Uani 1 1 d . . .
H2A H 0.1226 0.3614 0.6540 0.150 Uiso 1 1 calc R . .
H2B H 0.0998 0.3355 0.5686 0.150 Uiso 1 1 calc R . .
C3 C 0.1777(6) 0.3657(19) 0.4950(9) 0.116(6) Uani 1 1 d . . .
H3A H 0.1459 0.3994 0.4671 0.139 Uiso 1 1 calc R . .
H3B H 0.1802 0.2572 0.4895 0.139 Uiso 1 1 calc R . .
C4 C 0.2245(7) 0.4417(17) 0.4619(8) 0.108(6) Uani 1 1 d . . .
H4A H 0.2174 0.4556 0.4063 0.130 Uiso 1 1 calc R . .
H4B H 0.2284 0.5410 0.4852 0.130 Uiso 1 1 calc R . .
C5 C 0.2746(6) 0.3600(18) 0.4742(6) 0.100(6) Uani 1 1 d . . .
H5B H 0.2676 0.2526 0.4722 0.120 Uiso 1 1 calc R . .
H5A H 0.2961 0.3837 0.4311 0.120 Uiso 1 1 calc R . .
C6 C 0.3515(5) 0.2905(15) 0.5500(9) 0.097(5) Uani 1 1 d . . .
H6A H 0.3672 0.2933 0.4999 0.116 Uiso 1 1 calc R . .
H6B H 0.3767 0.3311 0.5886 0.116 Uiso 1 1 calc R . .
C7 C 0.3416(6) 0.1376(16) 0.5690(9) 0.105(6) Uani 1 1 d . . .
H7A H 0.3746 0.0844 0.5731 0.126 Uiso 1 1 calc R . .
H7B H 0.3208 0.0929 0.5261 0.126 Uiso 1 1 calc R . .
C8 C 0.2972(7) -0.0438(17) 0.6392(8) 0.105(5) Uani 1 1 d . . .
H8A H 0.2898 -0.0705 0.5849 0.126 Uiso 1 1 calc R . .
H8B H 0.3254 -0.1078 0.6594 0.126 Uiso 1 1 calc R . .
C9 C 0.2533(6) -0.0730(15) 0.6804(8) 0.092(5) Uani 1 1 d . . .
H9A H 0.2568 -0.0238 0.7308 0.110 Uiso 1 1 calc R . .
H9B H 0.2504 -0.1807 0.6890 0.110 Uiso 1 1 calc R . .
C10 C 0.2069(5) -0.0188(14) 0.6376(7) 0.080(4) Uani 1 1 d . . .
H10A H 0.2158 0.0046 0.5848 0.096 Uiso 1 1 calc R . .
H10B H 0.1818 -0.1005 0.6342 0.096 Uiso 1 1 calc R . .
C11 C 0.1649(5) 0.5562(15) 0.5884(7) 0.088(4) Uani 1 1 d . . .
H11A H 0.1940 0.6190 0.5773 0.132 Uiso 1 1 calc R . .
H11B H 0.1578 0.5660 0.6425 0.132 Uiso 1 1 calc R . .
H11C H 0.1349 0.5867 0.5565 0.132 Uiso 1 1 calc R . .
C12 C 0.3455(5) 0.1387(16) 0.7133(9) 0.102(5) Uani 1 1 d . . .
H12A H 0.3253 0.1208 0.7577 0.152 Uiso 1 1 calc R . .
H12B H 0.3572 0.2416 0.7138 0.152 Uiso 1 1 calc R . .
H12C H 0.3750 0.0725 0.7153 0.152 Uiso 1 1 calc R . .
C13 C 0.1654(4) 0.0765(10) 0.7471(6) 0.055(3) Uani 1 1 d . . .
H13A H 0.1449 -0.0153 0.7443 0.066 Uiso 1 1 calc R . .
H13B H 0.1962 0.0558 0.7806 0.066 Uiso 1 1 calc R . .
C14 C 0.1351(4) 0.1921(10) 0.7851(5) 0.045(3) Uani 1 1 d . . .
C15 C 0.0858(4) 0.1627(12) 0.8058(5) 0.051(3) Uani 1 1 d . . .
H15 H 0.0708 0.0700 0.7923 0.061 Uiso 1 1 calc R . .
C16 C 0.0582(4) 0.2616(12) 0.8445(5) 0.047(3) Uani 1 1 d . A .
C17 C 0.0811(4) 0.3974(11) 0.8633(5) 0.042(2) Uani 1 1 d . . .
H17 H 0.0622 0.4675 0.8904 0.051 Uiso 1 1 calc R . .
C18 C 0.1302(4) 0.4351(10) 0.8446(5) 0.038(2) Uani 1 1 d . . .
C19 C 0.1587(3) 0.3291(10) 0.8038(4) 0.0306(19) Uani 1 1 d . . .
C20 C 0.0044(4) 0.2280(14) 0.8669(7) 0.062(3) Uani 1 1 d . . .
C23 C -0.0340(8) 0.338(3) 0.8342(13) 0.079(7) Uiso 0.588(18) 1 d P A 1
H23A H -0.0473 0.3044 0.7838 0.119 Uiso 0.588(18) 1 calc PR A 1
H23B H -0.0175 0.4345 0.8293 0.119 Uiso 0.588(18) 1 calc PR A 1
H23C H -0.0621 0.3469 0.8683 0.119 Uiso 0.588(18) 1 calc PR A 1
C21 C -0.0155(9) 0.073(3) 0.8410(14) 0.081(8) Uiso 0.588(18) 1 d P A 1
H21A H 0.0058 -0.0039 0.8660 0.121 Uiso 0.588(18) 1 calc PR A 1
H21B H -0.0142 0.0638 0.7855 0.121 Uiso 0.588(18) 1 calc PR A 1
H21C H -0.0508 0.0607 0.8553 0.121 Uiso 0.588(18) 1 calc PR A 1
C22 C 0.0032(8) 0.223(3) 0.9546(11) 0.072(7) Uiso 0.588(18) 1 d P A 1
H22A H -0.0290 0.1785 0.9688 0.108 Uiso 0.588(18) 1 calc PR A 1
H22B H 0.0060 0.3234 0.9751 0.108 Uiso 0.588(18) 1 calc PR A 1
H22C H 0.0318 0.1632 0.9756 0.108 Uiso 0.588(18) 1 calc PR A 1
C23A C -0.0288(14) 0.207(4) 0.788(2) 0.105(14) Uiso 0.412(18) 1 d P A 2
H23D H -0.0134 0.1292 0.7579 0.157 Uiso 0.412(18) 1 calc PR A 2
H23E H -0.0296 0.2996 0.7596 0.157 Uiso 0.412(18) 1 calc PR A 2
H23F H -0.0636 0.1778 0.7991 0.157 Uiso 0.412(18) 1 calc PR A 2
C22A C -0.0185(16) 0.352(5) 0.912(3) 0.123(16) Uiso 0.412(18) 1 d P A 2
H22D H -0.0512 0.3199 0.9305 0.184 Uiso 0.412(18) 1 calc PR A 2
H22E H -0.0238 0.4388 0.8792 0.184 Uiso 0.412(18) 1 calc PR A 2
H22F H 0.0048 0.3775 0.9558 0.184 Uiso 0.412(18) 1 calc PR A 2
C21A C 0.0032(13) 0.091(4) 0.906(2) 0.090(12) Uiso 0.412(18) 1 d P A 2
H21D H 0.0195 0.0146 0.8765 0.136 Uiso 0.412(18) 1 calc PR A 2
H21E H -0.0322 0.0631 0.9135 0.136 Uiso 0.412(18) 1 calc PR A 2
H21F H 0.0216 0.1007 0.9564 0.136 Uiso 0.412(18) 1 calc PR A 2
C24 C 0.1538(4) 0.5851(11) 0.8679(5) 0.049(3) Uani 1 1 d . . .
C25 C 0.1161(5) 0.6816(13) 0.9093(9) 0.098(5) Uani 1 1 d . . .
H25A H 0.1063 0.6309 0.9557 0.147 Uiso 1 1 calc R . .
H25B H 0.0857 0.6994 0.8755 0.147 Uiso 1 1 calc R . .
H25C H 0.1323 0.7762 0.9232 0.147 Uiso 1 1 calc R . .
C26 C 0.1684(4) 0.6710(11) 0.7955(6) 0.057(3) Uani 1 1 d . . .
H26A H 0.1806 0.7698 0.8102 0.085 Uiso 1 1 calc R . .
H26B H 0.1384 0.6798 0.7599 0.085 Uiso 1 1 calc R . .
H26C H 0.1953 0.6174 0.7706 0.085 Uiso 1 1 calc R . .
C27 C 0.2024(4) 0.5595(12) 0.9188(6) 0.062(3) Uani 1 1 d . . .
H27A H 0.1942 0.5002 0.9633 0.093 Uiso 1 1 calc R . .
H27B H 0.2165 0.6549 0.9360 0.093 Uiso 1 1 calc R . .
H27C H 0.2275 0.5070 0.8897 0.093 Uiso 1 1 calc R . .
C28 C 0.3203(4) 0.5488(10) 0.5479(5) 0.052(3) Uani 1 1 d . . .
H28A H 0.2895 0.6114 0.5500 0.063 Uiso 1 1 calc R . .
H28B H 0.3361 0.5713 0.4993 0.063 Uiso 1 1 calc R . .
C29 C 0.3572(4) 0.5933(10) 0.6128(5) 0.040(2) Uani 1 1 d . . .
C30 C 0.4063(4) 0.6352(10) 0.5987(5) 0.046(3) Uani 1 1 d . . .
H30 H 0.4167 0.6334 0.5477 0.056 Uiso 1 1 calc R . .
C31 C 0.4405(4) 0.6795(12) 0.6563(6) 0.053(3) Uani 1 1 d . . .
C32 C 0.4236(3) 0.6789(11) 0.7311(5) 0.045(2) Uani 1 1 d . . .
H32 H 0.4468 0.7083 0.7718 0.055 Uiso 1 1 calc R . .
C33 C 0.3748(4) 0.6378(10) 0.7488(5) 0.041(2) Uani 1 1 d . . .
C34 C 0.3402(4) 0.5958(10) 0.6894(5) 0.038(2) Uani 1 1 d . . .
C35 C 0.4947(5) 0.7247(16) 0.6402(7) 0.072(4) Uani 1 1 d . . .
C36 C 0.5243(6) 0.591(2) 0.6155(12) 0.144(8) Uani 1 1 d . . .
H36A H 0.5589 0.6216 0.6041 0.216 Uiso 1 1 calc R . .
H36B H 0.5071 0.5480 0.5696 0.216 Uiso 1 1 calc R . .
H36C H 0.5261 0.5180 0.6567 0.216 Uiso 1 1 calc R . .
C37 C 0.4956(5) 0.835(2) 0.5780(10) 0.161(10) Uani 1 1 d . . .
H37A H 0.5310 0.8571 0.5674 0.242 Uiso 1 1 calc R . .
H37B H 0.4787 0.9257 0.5935 0.242 Uiso 1 1 calc R . .
H37C H 0.4778 0.7953 0.5318 0.242 Uiso 1 1 calc R . .
C38 C 0.5232(5) 0.788(2) 0.7111(10) 0.136(7) Uani 1 1 d . . .
H38A H 0.5216 0.7175 0.7535 0.203 Uiso 1 1 calc R . .
H38B H 0.5075 0.8814 0.7252 0.203 Uiso 1 1 calc R . .
H38C H 0.5589 0.8051 0.7003 0.203 Uiso 1 1 calc R . .
C39 C 0.3592(4) 0.6387(11) 0.8318(5) 0.044(2) Uani 1 1 d . . .
C40 C 0.4029(4) 0.6834(12) 0.8883(5) 0.057(3) Uani 1 1 d . . .
H40A H 0.4303 0.6099 0.8872 0.085 Uiso 1 1 calc R . .
H40B H 0.3905 0.6886 0.9399 0.085 Uiso 1 1 calc R . .
H40C H 0.4160 0.7803 0.8740 0.085 Uiso 1 1 calc R . .
C41 C 0.3151(4) 0.7487(11) 0.8399(5) 0.050(3) Uani 1 1 d . . .
H41A H 0.3272 0.8493 0.8307 0.075 Uiso 1 1 calc R . .
H41B H 0.3030 0.7421 0.8917 0.075 Uiso 1 1 calc R . .
H41C H 0.2872 0.7246 0.8025 0.075 Uiso 1 1 calc R . .
C42 C 0.3410(4) 0.4858(12) 0.8564(5) 0.051(3) Uani 1 1 d . . .
H42A H 0.3110 0.4566 0.8241 0.076 Uiso 1 1 calc R . .
H42B H 0.3320 0.4896 0.9099 0.076 Uiso 1 1 calc R . .
H42C H 0.3683 0.4134 0.8511 0.076 Uiso 1 1 calc 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 O2 2.341(6) . ?
Sm1 O1 2.345(6) . ?
Sm1 N2 2.625(9) . ?
Sm1 N4 2.719(11) . ?
Sm1 N1 2.723(8) . ?
Sm1 N3 2.771(8) . ?
O1 C19 1.303(10) . ?
O2 C34 1.309(10) . ?
N1 C10 1.444(13) . ?
N1 C13 1.506(12) . ?
N1 C1 1.532(14) . ?
N2 C3 1.395(16) . ?
N2 C11 1.448(14) . ?
N2 C2 1.582(17) . ?
N3 C5 1.464(14) . ?
N3 C28 1.479(12) . ?
N3 C6 1.551(16) . ?
N4 C12 1.460(17) . ?
N4 C8 1.470(17) . ?
N4 C7 1.542(17) . ?
C1 C2 1.512(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.55(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.51(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5B 0.9900 . ?
C5 H5A 0.9900 . ?
C6 C7 1.451(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.418(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.480(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.494(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.391(14) . ?
C14 C19 1.417(12) . ?
C15 C16 1.357(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(14) . ?
C16 C20 1.520(14) . ?
C17 C18 1.391(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.434(12) . ?
C18 C24 1.538(13) . ?
C20 C21A 1.42(4) . ?
C20 C23 1.51(2) . ?
C20 C22A 1.52(4) . ?
C20 C22 1.54(2) . ?
C20 C21 1.56(2) . ?
C20 C23A 1.60(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C21A H21D 0.9803 . ?
C21A H21E 0.9803 . ?
C21A H21F 0.9803 . ?
C24 C27 1.532(14) . ?
C24 C25 1.534(14) . ?
C24 C26 1.554(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.507(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.380(13) . ?
C29 C34 1.437(12) . ?
C30 C31 1.372(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.409(13) . ?
C31 C35 1.521(14) . ?
C32 C33 1.386(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(12) . ?
C33 C39 1.532(12) . ?
C35 C37 1.479(16) . ?
C35 C36 1.51(2) . ?
C35 C38 1.527(19) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.528(13) . ?
C39 C42 1.535(13) . ?
C39 C41 1.540(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
O2 Sm1 O1 92.6(2) . . ?
O2 Sm1 N2 104.4(3) . . ?
O1 Sm1 N2 99.8(3) . . ?
O2 Sm1 N4 113.2(3) . . ?
O1 Sm1 N4 124.3(3) . . ?
N2 Sm1 N4 118.3(3) . . ?
O2 Sm1 N1 165.1(2) . . ?
O1 Sm1 N1 74.1(2) . . ?
N2 Sm1 N1 72.2(3) . . ?
N4 Sm1 N1 80.4(3) . . ?
O2 Sm1 N3 74.4(2) . . ?
O1 Sm1 N3 165.6(2) . . ?
N2 Sm1 N3 78.0(3) . . ?
N4 Sm1 N3 68.0(3) . . ?
N1 Sm1 N3 117.9(2) . . ?
C19 O1 Sm1 135.4(5) . . ?
C34 O2 Sm1 129.4(6) . . ?
C10 N1 C13 110.2(8) . . ?
C10 N1 C1 108.9(9) . . ?
C13 N1 C1 111.4(9) . . ?
C10 N1 Sm1 108.4(7) . . ?
C13 N1 Sm1 109.9(5) . . ?
C1 N1 Sm1 107.9(6) . . ?
C3 N2 C11 116.2(11) . . ?
C3 N2 C2 106.0(12) . . ?
C11 N2 C2 102.3(11) . . ?
C3 N2 Sm1 123.6(8) . . ?
C11 N2 Sm1 104.1(7) . . ?
C2 N2 Sm1 101.7(7) . . ?
C5 N3 C28 110.6(9) . . ?
C5 N3 C6 107.8(10) . . ?
C28 N3 C6 109.6(9) . . ?
C5 N3 Sm1 113.1(7) . . ?
C28 N3 Sm1 108.3(6) . . ?
C6 N3 Sm1 107.4(7) . . ?
C12 N4 C8 111.1(11) . . ?
C12 N4 C7 114.4(12) . . ?
C8 N4 C7 105.2(12) . . ?
C12 N4 Sm1 91.6(8) . . ?
C8 N4 Sm1 122.5(9) . . ?
C7 N4 Sm1 112.0(7) . . ?
C2 C1 N1 114.7(10) . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
N1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 N2 115.2(13) . . ?
C1 C2 H2A 108.5 . . ?
N2 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
N2 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
N2 C3 C4 108.0(13) . . ?
N2 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
N2 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C5 C4 C3 115.7(12) . . ?
C5 C4 H4A 108.4 . . ?
C3 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.4 . . ?
N3 C5 C4 115.7(11) . . ?
N3 C5 H5B 108.4 . . ?
C4 C5 H5B 108.3 . . ?
N3 C5 H5A 108.3 . . ?
C4 C5 H5A 108.3 . . ?
H5B C5 H5A 107.4 . . ?
C7 C6 N3 115.0(11) . . ?
C7 C6 H6A 108.5 . . ?
N3 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
N3 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C6 C7 N4 116.2(11) . . ?
C6 C7 H7A 108.2 . . ?
N4 C7 H7A 108.2 . . ?
C6 C7 H7B 108.2 . . ?
N4 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C9 C8 N4 113.9(13) . . ?
C9 C8 H8A 108.8 . . ?
N4 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
N4 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 110.6(12) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N1 C10 C9 116.8(10) . . ?
N1 C10 H10A 108.1 . . ?
C9 C10 H10A 108.1 . . ?
N1 C10 H10B 108.1 . . ?
C9 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 117.6(8) . . ?
C14 C13 H13A 107.9 . . ?
N1 C13 H13A 107.9 . . ?
C14 C13 H13B 107.9 . . ?
N1 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C15 C14 C19 120.7(9) . . ?
C15 C14 C13 120.7(9) . . ?
C19 C14 C13 118.5(9) . . ?
C16 C15 C14 122.4(10) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 117.5(9) . . ?
C15 C16 C20 121.9(10) . . ?
C17 C16 C20 120.6(10) . . ?
C18 C17 C16 123.5(9) . . ?
C18 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
C17 C18 C19 118.1(8) . . ?
C17 C18 C24 121.3(8) . . ?
C19 C18 C24 120.6(8) . . ?
O1 C19 C14 120.4(8) . . ?
O1 C19 C18 121.8(8) . . ?
C14 C19 C18 117.8(8) . . ?
C21A C20 C23 136.9(18) . . ?
C21A C20 C22A 112(2) . . ?
C23 C20 C22A 55.5(18) . . ?
C21A C20 C16 110.3(17) . . ?
C23 C20 C16 112.4(11) . . ?
C22A C20 C16 112.9(18) . . ?
C21A C20 C22 59.0(16) . . ?
C23 C20 C22 110.4(14) . . ?
C22A C20 C22 58.0(18) . . ?
C16 C20 C22 109.7(11) . . ?
C21A C20 C21 48.6(15) . . ?
C23 C20 C21 106.2(14) . . ?
C22A C20 C21 133(2) . . ?
C16 C20 C21 114.1(12) . . ?
C22 C20 C21 103.7(14) . . ?
C21A C20 C23A 107(2) . . ?
C23 C20 C23A 55.5(15) . . ?
C22A C20 C23A 109(2) . . ?
C16 C20 C23A 105.7(16) . . ?
C22 C20 C23A 144.6(17) . . ?
C21 C20 C23A 58.8(15) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.4 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.4 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20 C22A H22F 109.4 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
H21D C21A H21E 109.4 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21F 109.4 . . ?
H21E C21A H21F 109.4 . . ?
C27 C24 C25 110.4(10) . . ?
C27 C24 C18 109.3(9) . . ?
C25 C24 C18 111.5(8) . . ?
C27 C24 C26 108.4(8) . . ?
C25 C24 C26 107.3(10) . . ?
C18 C24 C26 109.9(8) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 116.6(8) . . ?
N3 C28 H28A 108.1 . . ?
C29 C28 H28A 108.1 . . ?
N3 C28 H28B 108.1 . . ?
C29 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
C30 C29 C34 120.3(9) . . ?
C30 C29 C28 120.4(9) . . ?
C34 C29 C28 119.2(8) . . ?
C31 C30 C29 122.0(9) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 117.0(9) . . ?
C30 C31 C35 121.5(9) . . ?
C32 C31 C35 121.5(9) . . ?
C33 C32 C31 123.7(9) . . ?
C33 C32 H32 118.2 . . ?
C31 C32 H32 118.2 . . ?
C32 C33 C34 118.5(8) . . ?
C32 C33 C39 120.7(8) . . ?
C34 C33 C39 120.8(8) . . ?
O2 C34 C33 124.0(8) . . ?
O2 C34 C29 117.5(8) . . ?
C33 C34 C29 118.6(9) . . ?
C37 C35 C36 107.3(14) . . ?
C37 C35 C31 111.9(10) . . ?
C36 C35 C31 109.9(12) . . ?
C37 C35 C38 108.6(14) . . ?
C36 C35 C38 107.1(13) . . ?
C31 C35 C38 111.8(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C33 112.6(8) . . ?
C40 C39 C42 106.9(8) . . ?
C33 C39 C42 111.5(7) . . ?
C40 C39 C41 108.1(8) . . ?
C33 C39 C41 109.5(8) . . ?
C42 C39 C41 107.9(8) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.131
_refine_diff_density_min         -2.361
_refine_diff_density_rms         0.128
####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1438773'
_audit_update_record             
;
2015-11-24 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C45.66 H74.98 N6 O2 Sm, C42 H70 N4 O2 Sm, 2(C24 H20 B), C2 H3 N'
_chemical_formula_sum            'C138 H189 B2 N11 O4 Sm2'
_chemical_formula_weight         2388.32

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'
B B 0.0013 0.0007 '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   P21/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                   40.1363(7)
_cell_length_b                   18.3016(3)
_cell_length_c                   17.6719(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.4420(10)
_cell_angle_gamma                90.00
_cell_volume                     12766.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.30

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5040
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7940
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            98512
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         25.68
_reflns_number_total             24192
_reflns_number_gt                16240
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART, (Bruker, 2004)'
_computing_cell_refinement       'Bruker SMART, (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT, (Bruker, 2004)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 2012)'


_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.

High anisotropic displacement parameters were found in two of the tBu 
substituents (C21 C22 C23 and C67 C68 C69), and a disorder model was
applied refining isotropically and converging to occupancies of 56/44% 
nd  66/34% respectively. Two carbon atoms (C7, C8) of the cyclam are disorder 
over two positions with occupancies of 62/38%. This fact generate some alert  
level A and B , corresponding to short contacts between hydrogens atoms. 
;


_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)+(0.0456P)²+4.4107P] 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         24192
_refine_ls_number_parameters     1476
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.116425(6) 0.521023(13) 0.526758(13) 0.01632(7) Uani 1 1 d . D .
Sm2 Sm 0.358614(6) 1.030073(13) 0.613742(13) 0.01681(7) Uani 1 1 d . . .
O1 O 0.07587(8) 0.45247(17) 0.46785(18) 0.0246(8) Uani 1 1 d . . .
O2 O 0.09709(9) 0.62305(17) 0.47776(18) 0.0300(9) Uani 1 1 d . D .
O3 O 0.40050(8) 0.95066(17) 0.62578(17) 0.0205(7) Uani 1 1 d . . .
O4 O 0.37278(8) 1.13287(17) 0.56647(17) 0.0257(8) Uani 1 1 d . . .
N1 N 0.13308(10) 0.3882(2) 0.5756(2) 0.0234(9) Uani 1 1 d . . .
N2 N 0.16202(9) 0.4754(2) 0.4589(2) 0.0211(9) Uani 1 1 d . . .
N3 N 0.16448(10) 0.6152(2) 0.5878(2) 0.0219(9) Uani 1 1 d . D .
N4 N 0.11543(10) 0.5401(2) 0.6690(2) 0.0247(10) Uani 1 1 d . . .
N5 N 0.33390(10) 0.8939(2) 0.5914(2) 0.0218(9) Uani 1 1 d . . .
N6 N 0.29732(10) 1.0320(2) 0.5290(2) 0.0261(10) Uani 1 1 d . . .
N7 N 0.33010(10) 1.1380(2) 0.6789(2) 0.0228(9) Uani 1 1 d . . .
N8 N 0.35030(10) 0.9937(2) 0.7567(2) 0.0250(10) Uani 1 1 d . . .
N9 N 0.37034(12) 1.0028(2) 0.4715(2) 0.0295(10) Uani 1 1 d . . .
N10 N 0.41355(15) 1.0881(3) 0.7124(3) 0.0621(16) Uani 1 1 d . . .
N11 N 0.45631(17) 0.8768(3) 0.2548(4) 0.0765(19) Uani 1 1 d . . .
C1 C 0.15623(12) 0.3560(3) 0.5258(3) 0.0253(12) Uani 1 1 d . . .
H1A H 0.1798 0.3570 0.5547 0.030 Uiso 1 1 calc R . .
H1B H 0.1499 0.3043 0.5149 0.030 Uiso 1 1 calc R . .
C2 C 0.15483(14) 0.3960(3) 0.4508(3) 0.0349(13) Uani 1 1 d . . .
H2A H 0.1714 0.3735 0.4226 0.042 Uiso 1 1 calc R . .
H2B H 0.1320 0.3893 0.4192 0.042 Uiso 1 1 calc R . .
C3 C 0.19847(13) 0.4852(3) 0.4941(3) 0.0408(14) Uani 1 1 d . . .
H3A H 0.2124 0.4676 0.4570 0.049 Uiso 1 1 calc R . .
H3B H 0.2036 0.4537 0.5403 0.049 Uiso 1 1 calc R . .
C4 C 0.20934(13) 0.5626(3) 0.5174(3) 0.0307(12) Uani 1 1 d . . .
H4A H 0.1993 0.5961 0.4755 0.037 Uiso 1 1 calc R . .
H4B H 0.2343 0.5658 0.5225 0.037 Uiso 1 1 calc R . .
C5 C 0.19964(12) 0.5891(3) 0.5917(3) 0.0292(12) Uani 1 1 d . . .
H5A H 0.2036 0.5486 0.6295 0.035 Uiso 1 1 calc R . .
H5B H 0.2152 0.6293 0.6120 0.035 Uiso 1 1 calc R . .
C6 C 0.16054(13) 0.6339(3) 0.6685(3) 0.0288(12) Uani 1 1 d . . .
H6A H 0.1441 0.6745 0.6664 0.035 Uiso 1 1 calc R A 1
H6B H 0.1826 0.6518 0.6970 0.035 Uiso 1 1 calc RD A 1
C9 C 0.13173(13) 0.4122(3) 0.7173(3) 0.0305(13) Uani 1 1 d . . .
H9A H 0.1489 0.4250 0.7630 0.037 Uiso 1 1 calc R B 1
H9B H 0.1196 0.3687 0.7318 0.037 Uiso 1 1 calc R B 1
C10 C 0.15170(13) 0.3859(3) 0.6563(3) 0.0306(13) Uani 1 1 d . D .
H10A H 0.1723 0.4162 0.6600 0.037 Uiso 1 1 calc R . .
H10B H 0.1591 0.3350 0.6686 0.037 Uiso 1 1 calc R . .
C11 C 0.15515(16) 0.5080(4) 0.3812(3) 0.0512(17) Uani 1 1 d . . .
H11A H 0.1688 0.4832 0.3483 0.077 Uiso 1 1 calc R . .
H11B H 0.1610 0.5601 0.3847 0.077 Uiso 1 1 calc R . .
H11C H 0.1311 0.5026 0.3592 0.077 Uiso 1 1 calc R . .
C13 C 0.10164(13) 0.3436(3) 0.5709(3) 0.0286(12) Uani 1 1 d . . .
H13A H 0.0861 0.3696 0.5993 0.034 Uiso 1 1 calc R . .
H13B H 0.1078 0.2967 0.5978 0.034 Uiso 1 1 calc R . .
C14 C 0.08270(12) 0.3269(3) 0.4915(3) 0.0243(11) Uani 1 1 d . . .
C15 C 0.07820(13) 0.2541(3) 0.4688(3) 0.0343(13) Uani 1 1 d . . .
H15 H 0.0881 0.2165 0.5025 0.041 Uiso 1 1 calc R . .
C16 C 0.05932(14) 0.2357(3) 0.3970(3) 0.0358(14) Uani 1 1 d . E .
C17 C 0.04522(13) 0.2932(3) 0.3508(3) 0.0332(13) Uani 1 1 d . . .
H17 H 0.0319 0.2815 0.3022 0.040 Uiso 1 1 calc R . .
C18 C 0.04912(13) 0.3672(3) 0.3705(3) 0.0296(12) Uani 1 1 d . . .
C19 C 0.06891(12) 0.3834(3) 0.4432(3) 0.0257(12) Uani 1 1 d . . .
C24 C 0.03248(14) 0.4275(3) 0.3165(3) 0.0341(13) Uani 1 1 d . . .
C25 C 0.00848(14) 0.4714(3) 0.3568(3) 0.0458(16) Uani 1 1 d . . .
H25A H -0.0096 0.4394 0.3681 0.069 Uiso 1 1 calc R . .
H25B H -0.0015 0.5113 0.3232 0.069 Uiso 1 1 calc R . .
H25C H 0.0211 0.4917 0.4049 0.069 Uiso 1 1 calc R . .
C26 C 0.05940(15) 0.4807(3) 0.2943(3) 0.0456(15) Uani 1 1 d . . .
H26A H 0.0707 0.5067 0.3403 0.068 Uiso 1 1 calc R . .
H26B H 0.0482 0.5160 0.2563 0.068 Uiso 1 1 calc R . .
H26C H 0.0762 0.4528 0.2723 0.068 Uiso 1 1 calc R . .
C27 C 0.0118(2) 0.3974(4) 0.2408(4) 0.079(3) Uani 1 1 d . . .
H27A H 0.0259 0.3641 0.2169 0.119 Uiso 1 1 calc R . .
H27B H 0.0043 0.4380 0.2057 0.119 Uiso 1 1 calc R . .
H27C H -0.0080 0.3710 0.2518 0.119 Uiso 1 1 calc R . .
C28 C 0.15981(12) 0.6835(3) 0.5401(3) 0.0244(11) Uani 1 1 d . . .
H28A H 0.1614 0.6705 0.4865 0.029 Uiso 1 1 calc R D .
H28B H 0.1788 0.7171 0.5594 0.029 Uiso 1 1 calc R . .
C29 C 0.12696(12) 0.7239(3) 0.5392(3) 0.0236(11) Uani 1 1 d . D .
C30 C 0.12714(13) 0.7931(3) 0.5709(3) 0.0245(11) Uani 1 1 d . . .
H30 H 0.1478 0.8127 0.5980 0.029 Uiso 1 1 calc R D .
C31 C 0.09750(13) 0.8348(3) 0.5637(3) 0.0249(12) Uani 1 1 d . D .
C32 C 0.06818(13) 0.8044(3) 0.5229(3) 0.0248(11) Uani 1 1 d . . .
H32 H 0.0481 0.8328 0.5165 0.030 Uiso 1 1 calc R D .
C33 C 0.06619(12) 0.7345(3) 0.4903(3) 0.0233(11) Uani 1 1 d . D .
C34 C 0.09611(13) 0.6931(3) 0.5014(3) 0.0239(11) Uani 1 1 d . . .
C35 C 0.09899(13) 0.9123(3) 0.5970(3) 0.0303(12) Uani 1 1 d . . .
C36 C 0.12003(15) 0.9606(3) 0.5527(3) 0.0403(15) Uani 1 1 d . D .
H36A H 0.1196 1.0111 0.5709 0.061 Uiso 1 1 calc R . .
H36B H 0.1105 0.9586 0.4977 0.061 Uiso 1 1 calc R . .
H36C H 0.1435 0.9429 0.5613 0.061 Uiso 1 1 calc R . .
C37 C 0.11581(16) 0.9121(3) 0.6816(3) 0.0461(16) Uani 1 1 d . D .
H37A H 0.1031 0.8799 0.7105 0.069 Uiso 1 1 calc R . .
H37B H 0.1160 0.9618 0.7022 0.069 Uiso 1 1 calc R . .
H37C H 0.1391 0.8943 0.6865 0.069 Uiso 1 1 calc R . .
C38 C 0.06376(14) 0.9467(3) 0.5905(3) 0.0430(15) Uani 1 1 d . D .
H38A H 0.0495 0.9153 0.6163 0.065 Uiso 1 1 calc R . .
H38B H 0.0534 0.9518 0.5361 0.065 Uiso 1 1 calc R . .
H38C H 0.0658 0.9949 0.6149 0.065 Uiso 1 1 calc R . .
C39 C 0.03314(14) 0.7050(3) 0.4429(3) 0.0330(13) Uani 1 1 d . . .
C40 C 0.00441(14) 0.7621(3) 0.4329(3) 0.0468(16) Uani 1 1 d . D .
H40A H -0.0019 0.7722 0.4829 0.070 Uiso 1 1 calc R . .
H40B H -0.0153 0.7430 0.3975 0.070 Uiso 1 1 calc R . .
H40C H 0.0121 0.8073 0.4118 0.070 Uiso 1 1 calc R . .
C41 C 0.03880(15) 0.6821(3) 0.3626(3) 0.0463(16) Uani 1 1 d . D .
H41A H 0.0453 0.7249 0.3353 0.069 Uiso 1 1 calc R . .
H41B H 0.0178 0.6612 0.3336 0.069 Uiso 1 1 calc R . .
H41C H 0.0569 0.6455 0.3677 0.069 Uiso 1 1 calc R . .
C42 C 0.02067(14) 0.6398(3) 0.4848(4) 0.0479(16) Uani 1 1 d . D .
H42A H 0.0372 0.6000 0.4884 0.072 Uiso 1 1 calc R . .
H42B H -0.0012 0.6231 0.4561 0.072 Uiso 1 1 calc R . .
H42C H 0.0181 0.6547 0.5367 0.072 Uiso 1 1 calc R . .
C43 C 0.29657(12) 0.8974(3) 0.5596(3) 0.0308(13) Uani 1 1 d . . .
H43A H 0.2841 0.9080 0.6018 0.037 Uiso 1 1 calc R . .
H43B H 0.2888 0.8493 0.5373 0.037 Uiso 1 1 calc R . .
C44 C 0.28874(13) 0.9558(3) 0.4982(3) 0.0357(14) Uani 1 1 d . . .
H44A H 0.3017 0.9455 0.4568 0.043 Uiso 1 1 calc R . .
H44B H 0.2643 0.9538 0.4754 0.043 Uiso 1 1 calc R . .
C45 C 0.27176(13) 1.0540(3) 0.5744(3) 0.0348(14) Uani 1 1 d . . .
H45A H 0.2755 1.0249 0.6224 0.042 Uiso 1 1 calc R . .
H45B H 0.2492 1.0403 0.5451 0.042 Uiso 1 1 calc R . .
C46 C 0.27057(13) 1.1332(3) 0.5959(3) 0.0373(14) Uani 1 1 d . . .
H46A H 0.2564 1.1369 0.6361 0.045 Uiso 1 1 calc R . .
H46B H 0.2584 1.1595 0.5502 0.045 Uiso 1 1 calc R . .
C47 C 0.30300(13) 1.1751(3) 0.6248(3) 0.0304(13) Uani 1 1 d . . .
H47A H 0.3126 1.1904 0.5794 0.036 Uiso 1 1 calc R . .
H47B H 0.2969 1.2202 0.6501 0.036 Uiso 1 1 calc R . .
C48 C 0.31764(13) 1.1129(3) 0.7487(3) 0.0309(13) Uani 1 1 d . . .
H48A H 0.2960 1.0864 0.7331 0.037 Uiso 1 1 calc R . .
H48B H 0.3134 1.1557 0.7797 0.037 Uiso 1 1 calc R . .
C49 C 0.34315(14) 1.0630(3) 0.7971(3) 0.0324(13) Uani 1 1 d . . .
H49A H 0.3647 1.0900 0.8127 0.039 Uiso 1 1 calc R . .
H49B H 0.3346 1.0499 0.8445 0.039 Uiso 1 1 calc R . .
C50 C 0.31978(13) 0.9469(3) 0.7502(3) 0.0317(13) Uani 1 1 d . . .
H50A H 0.3017 0.9690 0.7114 0.038 Uiso 1 1 calc R . .
H50B H 0.3120 0.9480 0.8002 0.038 Uiso 1 1 calc R . .
C51 C 0.32372(13) 0.8677(3) 0.7284(3) 0.0311(13) Uani 1 1 d . . .
H51A H 0.3007 0.8462 0.7167 0.037 Uiso 1 1 calc R . .
H51B H 0.3360 0.8424 0.7747 0.037 Uiso 1 1 calc R . .
C52 C 0.34151(13) 0.8485(3) 0.6619(3) 0.0249(12) Uani 1 1 d . . .
H52A H 0.3662 0.8507 0.6812 0.030 Uiso 1 1 calc R . .
H52B H 0.3359 0.7972 0.6471 0.030 Uiso 1 1 calc R . .
C53 C 0.29498(13) 1.0801(3) 0.4600(3) 0.0324(13) Uani 1 1 d . . .
H53A H 0.2714 1.0828 0.4335 0.049 Uiso 1 1 calc R . .
H53B H 0.3090 1.0599 0.4251 0.049 Uiso 1 1 calc R . .
H53C H 0.3030 1.1292 0.4762 0.049 Uiso 1 1 calc R . .
C54 C 0.37983(13) 0.9581(3) 0.8063(3) 0.0332(13) Uani 1 1 d . . .
H54A H 0.3735 0.9430 0.8549 0.050 Uiso 1 1 calc R . .
H54B H 0.3987 0.9927 0.8167 0.050 Uiso 1 1 calc R . .
H54C H 0.3867 0.9151 0.7798 0.050 Uiso 1 1 calc R . .
C55 C 0.34983(12) 0.8560(3) 0.5327(3) 0.0256(12) Uani 1 1 d . . .
H55A H 0.3440 0.8837 0.4840 0.031 Uiso 1 1 calc R . .
H55B H 0.3391 0.8073 0.5237 0.031 Uiso 1 1 calc R . .
C56 C 0.38768(12) 0.8447(2) 0.5483(3) 0.0222(11) Uani 1 1 d . . .
C57 C 0.39915(13) 0.7846(3) 0.5110(3) 0.0272(12) Uani 1 1 d . . .
H57 H 0.3830 0.7525 0.4823 0.033 Uiso 1 1 calc R . .
C58 C 0.43331(14) 0.7704(3) 0.5148(3) 0.0336(13) Uani 1 1 d . C .
C59 C 0.45623(14) 0.8176(3) 0.5599(3) 0.0327(13) Uani 1 1 d . . .
H59 H 0.4798 0.8082 0.5637 0.039 Uiso 1 1 calc R . .
C60 C 0.44657(12) 0.8770(3) 0.5992(3) 0.0250(11) Uani 1 1 d . . .
C61 C 0.41134(12) 0.8921(2) 0.5924(2) 0.0178(10) Uani 1 1 d . . .
C62 C 0.47302(12) 0.9279(3) 0.6462(3) 0.0291(12) Uani 1 1 d . . .
C63 C 0.50939(13) 0.9010(4) 0.6478(4) 0.0524(18) Uani 1 1 d . . .
H63A H 0.5143 0.9011 0.5954 0.079 Uiso 1 1 calc R . .
H63B H 0.5118 0.8512 0.6685 0.079 Uiso 1 1 calc R . .
H63C H 0.5253 0.9334 0.6804 0.079 Uiso 1 1 calc R . .
C64 C 0.46773(14) 0.9317(3) 0.7302(3) 0.0419(15) Uani 1 1 d . . .
H64A H 0.4838 0.9666 0.7588 0.063 Uiso 1 1 calc R . .
H64B H 0.4715 0.8833 0.7539 0.063 Uiso 1 1 calc R . .
H64C H 0.4445 0.9476 0.7315 0.063 Uiso 1 1 calc R . .
C65 C 0.47074(14) 1.0043(3) 0.6096(3) 0.0380(14) Uani 1 1 d . . .
H65A H 0.4750 1.0008 0.5568 0.057 Uiso 1 1 calc R . .
H65B H 0.4877 1.0364 0.6398 0.057 Uiso 1 1 calc R . .
H65C H 0.4481 1.0245 0.6088 0.057 Uiso 1 1 calc R . .
C66 C 0.44515(17) 0.7068(3) 0.4695(4) 0.0552(19) Uani 1 1 d D . .
C70 C 0.35619(14) 1.1951(3) 0.7058(3) 0.0336(14) Uani 1 1 d . . .
H70A H 0.3753 1.1711 0.7401 0.040 Uiso 1 1 calc R . .
H70B H 0.3462 1.2307 0.7374 0.040 Uiso 1 1 calc R . .
C71 C 0.37051(12) 1.2374(3) 0.6454(3) 0.0236(11) Uani 1 1 d . . .
C72 C 0.37732(12) 1.3108(3) 0.6602(3) 0.0265(12) Uani 1 1 d . . .
H72 H 0.3712 1.3320 0.7048 0.032 Uiso 1 1 calc R . .
C73 C 0.39248(12) 1.3537(3) 0.6130(3) 0.0240(11) Uani 1 1 d . . .
C74 C 0.39972(12) 1.3214(3) 0.5466(3) 0.0237(11) Uani 1 1 d . . .
H74 H 0.4095 1.3508 0.5121 0.028 Uiso 1 1 calc R . .
C75 C 0.39330(12) 1.2479(3) 0.5283(2) 0.0210(11) Uani 1 1 d . . .
C76 C 0.37869(12) 1.2042(3) 0.5797(3) 0.0228(11) Uani 1 1 d . . .
C77 C 0.40146(12) 1.2157(3) 0.4534(3) 0.0246(11) Uani 1 1 d . . .
C78 C 0.41687(14) 1.2724(3) 0.4049(3) 0.0386(14) Uani 1 1 d . . .
H78A H 0.4014 1.3140 0.3935 0.058 Uiso 1 1 calc R . .
H78B H 0.4203 1.2498 0.3566 0.058 Uiso 1 1 calc R . .
H78C H 0.4387 1.2893 0.4338 0.058 Uiso 1 1 calc R . .
C79 C 0.42762(13) 1.1538(3) 0.4724(3) 0.0348(13) Uani 1 1 d . . .
H79A H 0.4492 1.1741 0.4991 0.052 Uiso 1 1 calc R . .
H79B H 0.4310 1.1301 0.4247 0.052 Uiso 1 1 calc R . .
H79C H 0.4193 1.1178 0.5057 0.052 Uiso 1 1 calc R . .
C80 C 0.36897(13) 1.1869(3) 0.4035(3) 0.0311(13) Uani 1 1 d . . .
H80A H 0.3594 1.1480 0.4311 0.047 Uiso 1 1 calc R . .
H80B H 0.3742 1.1673 0.3553 0.047 Uiso 1 1 calc R . .
H80C H 0.3526 1.2268 0.3920 0.047 Uiso 1 1 calc R . .
C81 C 0.40139(13) 1.4341(3) 0.6299(3) 0.0310(13) Uani 1 1 d . . .
C82 C 0.3833(2) 1.4822(3) 0.5658(4) 0.082(3) Uani 1 1 d . . .
H82A H 0.3588 1.4767 0.5617 0.122 Uiso 1 1 calc R . .
H82B H 0.3899 1.4678 0.5171 0.122 Uiso 1 1 calc R . .
H82C H 0.3897 1.5333 0.5770 0.122 Uiso 1 1 calc R . .
C83 C 0.43943(16) 1.4447(4) 0.6345(4) 0.064(2) Uani 1 1 d . . .
H83A H 0.4456 1.4311 0.5852 0.096 Uiso 1 1 calc R . .
H83B H 0.4518 1.4139 0.6755 0.096 Uiso 1 1 calc R . .
H83C H 0.4453 1.4961 0.6457 0.096 Uiso 1 1 calc R . .
C84 C 0.3930(2) 1.4593(4) 0.7059(4) 0.093(3) Uani 1 1 d . . .
H84A H 0.4003 1.5101 0.7155 0.139 Uiso 1 1 calc R . .
H84B H 0.4047 1.4282 0.7475 0.139 Uiso 1 1 calc R . .
H84C H 0.3685 1.4560 0.7040 0.139 Uiso 1 1 calc R . .
C85 C 0.38994(15) 0.9812(3) 0.4381(3) 0.0322(13) Uani 1 1 d . . .
C86 C 0.41621(16) 0.9515(3) 0.3992(3) 0.0522(17) Uani 1 1 d . . .
H86A H 0.4255 0.9068 0.4254 0.078 Uiso 1 1 calc R . .
H86B H 0.4343 0.9876 0.4005 0.078 Uiso 1 1 calc R . .
H86C H 0.4063 0.9402 0.3456 0.078 Uiso 1 1 calc R . .
C103 C 0.21214(11) 0.1839(2) 0.3685(3) 0.0198(11) Uani 1 1 d . . .
C106 C 0.18553(12) 0.0780(3) 0.4581(3) 0.0321(13) Uani 1 1 d . . .
H106 H 0.1762 0.0427 0.4878 0.039 Uiso 1 1 calc R . .
C107 C 0.18817(13) 0.1497(3) 0.4816(3) 0.0321(13) Uani 1 1 d . . .
H107 H 0.1807 0.1642 0.5273 0.039 Uiso 1 1 calc R . .
C108 C 0.20196(12) 0.2012(3) 0.4378(3) 0.0247(11) Uani 1 1 d . . .
H108 H 0.2045 0.2501 0.4560 0.030 Uiso 1 1 calc R . .
C109 C 0.18813(12) 0.2868(2) 0.2676(2) 0.0201(11) Uani 1 1 d . . .
C113 C 0.15938(14) 0.3729(3) 0.1707(3) 0.0364(14) Uani 1 1 d . . .
H113 H 0.1609 0.4073 0.1312 0.044 Uiso 1 1 calc R . .
C112 C 0.12816(14) 0.3586(3) 0.1908(3) 0.0323(13) Uani 1 1 d . . .
H112 H 0.1082 0.3823 0.1651 0.039 Uiso 1 1 calc R . .
C94 C 0.29347(13) 0.4099(3) 0.4530(3) 0.0291(12) Uani 1 1 d . . .
H94 H 0.3090 0.4435 0.4813 0.035 Uiso 1 1 calc R . .
C95 C 0.29585(13) 0.3356(3) 0.4692(3) 0.0277(12) Uani 1 1 d . . .
H95 H 0.3130 0.3180 0.5092 0.033 Uiso 1 1 calc R . .
C96 C 0.27329(13) 0.2872(3) 0.4273(3) 0.0262(12) Uani 1 1 d . . .
H96 H 0.2752 0.2368 0.4405 0.031 Uiso 1 1 calc R . .
C91 C 0.24759(12) 0.3088(2) 0.3658(3) 0.0196(11) Uani 1 1 d . . .
C92 C 0.24605(12) 0.3840(3) 0.3526(3) 0.0252(12) Uani 1 1 d . . .
H92 H 0.2290 0.4022 0.3126 0.030 Uiso 1 1 calc R . .
C93 C 0.26818(13) 0.4337(3) 0.3950(3) 0.0289(12) Uani 1 1 d . . .
H93 H 0.2658 0.4844 0.3838 0.035 Uiso 1 1 calc R . .
C97 C 0.24531(12) 0.2099(2) 0.2535(3) 0.0190(10) Uani 1 1 d . . .
C98 C 0.27662(12) 0.1773(3) 0.2818(3) 0.0231(11) Uani 1 1 d . . .
H98 H 0.2861 0.1839 0.3347 0.028 Uiso 1 1 calc R . .
C99 C 0.29459(13) 0.1358(3) 0.2371(3) 0.0255(12) Uani 1 1 d . . .
H99 H 0.3155 0.1139 0.2597 0.031 Uiso 1 1 calc R . .
C100 C 0.28183(13) 0.1266(3) 0.1589(3) 0.0289(12) Uani 1 1 d . . .
H100 H 0.2937 0.0977 0.1278 0.035 Uiso 1 1 calc R . .
C101 C 0.25191(12) 0.1599(3) 0.1279(3) 0.0248(12) Uani 1 1 d . . .
H101 H 0.2433 0.1552 0.0744 0.030 Uiso 1 1 calc R . .
C102 C 0.23386(12) 0.2008(2) 0.1739(3) 0.0205(11) Uani 1 1 d . . .
H102 H 0.2132 0.2232 0.1506 0.025 Uiso 1 1 calc R . .
C111 C 0.12680(12) 0.3096(3) 0.2485(3) 0.0267(12) Uani 1 1 d . . .
H111 H 0.1057 0.2991 0.2631 0.032 Uiso 1 1 calc R . .
C110 C 0.15610(12) 0.2749(2) 0.2862(3) 0.0206(11) Uani 1 1 d . . .
H110 H 0.1542 0.2415 0.3264 0.025 Uiso 1 1 calc R . .
C105 C 0.19640(12) 0.0570(3) 0.3914(3) 0.0298(12) Uani 1 1 d . . .
H105 H 0.1951 0.0073 0.3754 0.036 Uiso 1 1 calc R . .
C104 C 0.20940(12) 0.1102(3) 0.3479(3) 0.0231(11) Uani 1 1 d . . .
H104 H 0.2167 0.0954 0.3020 0.028 Uiso 1 1 calc R . .
C124 C 0.30832(14) 0.6357(3) 0.5608(3) 0.0320(13) Uani 1 1 d . . .
H124 H 0.3219 0.6136 0.6045 0.038 Uiso 1 1 calc R . .
C123 C 0.28210(13) 0.6821(3) 0.5694(3) 0.0275(12) Uani 1 1 d . . .
H123 H 0.2778 0.6931 0.6193 0.033 Uiso 1 1 calc R . .
C122 C 0.26204(12) 0.7125(2) 0.5049(3) 0.0214(11) Uani 1 1 d . . .
H122 H 0.2437 0.7430 0.5122 0.026 Uiso 1 1 calc R . .
C115 C 0.20828(12) 0.7684(2) 0.3668(3) 0.0214(11) Uani 1 1 d . . .
C120 C 0.20456(13) 0.8303(3) 0.4114(3) 0.0274(12) Uani 1 1 d . . .
H15B H 0.2244 0.8566 0.4337 0.033 Uiso 1 1 calc R . .
C121 C 0.26725(12) 0.7009(2) 0.4296(3) 0.0201(11) Uani 1 1 d . . .
C119 C 0.17364(15) 0.8552(3) 0.4248(3) 0.0331(13) Uani 1 1 d . . .
H14B H 0.1727 0.8972 0.4558 0.040 Uiso 1 1 calc R . .
C118 C 0.14386(14) 0.8189(3) 0.3930(3) 0.0324(13) Uani 1 1 d . . .
H118 H 0.1225 0.8359 0.4015 0.039 Uiso 1 1 calc R . .
C130 C 0.21768(12) 0.5841(3) 0.1557(3) 0.0279(12) Uani 1 1 d . . .
H130 H 0.2108 0.5515 0.1139 0.034 Uiso 1 1 calc R . .
C129 C 0.22189(13) 0.5593(3) 0.2308(3) 0.0316(13) Uani 1 1 d . . .
H129 H 0.2180 0.5094 0.2410 0.038 Uiso 1 1 calc R . .
C128 C 0.23189(13) 0.6078(3) 0.2914(3) 0.0282(12) Uani 1 1 d . . .
H128 H 0.2345 0.5899 0.3425 0.034 Uiso 1 1 calc R . .
C127 C 0.23837(12) 0.6821(2) 0.2802(3) 0.0202(11) Uani 1 1 d . . .
C133 C 0.26801(13) 0.8098(3) 0.3281(3) 0.0253(12) Uani 1 1 d . . .
C138 C 0.30348(14) 0.8065(3) 0.3348(3) 0.0315(13) Uani 1 1 d . . .
H138 H 0.3148 0.7638 0.3565 0.038 Uiso 1 1 calc R . .
C137 C 0.32263(15) 0.8619(3) 0.3114(3) 0.0399(15) Uani 1 1 d . . .
H137 H 0.3465 0.8567 0.3170 0.048 Uiso 1 1 calc R . .
C136 C 0.30700(16) 0.9248(3) 0.2798(3) 0.0428(16) Uani 1 1 d . . .
H136 H 0.3199 0.9633 0.2636 0.051 Uiso 1 1 calc R . .
C135 C 0.27235(16) 0.9310(3) 0.2723(3) 0.0414(15) Uani 1 1 d . . .
H135 H 0.2612 0.9739 0.2506 0.050 Uiso 1 1 calc R . .
C134 C 0.25363(14) 0.8743(3) 0.2963(3) 0.0351(14) Uani 1 1 d . . .
H134 H 0.2298 0.8801 0.2907 0.042 Uiso 1 1 calc R . .
C116 C 0.17758(13) 0.7338(3) 0.3359(3) 0.0263(12) Uani 1 1 d . . .
H116 H 0.1782 0.6918 0.3045 0.032 Uiso 1 1 calc R . .
C117 C 0.14635(13) 0.7582(3) 0.3491(3) 0.0328(13) Uani 1 1 d . . .
H117 H 0.1264 0.7323 0.3273 0.039 Uiso 1 1 calc R . .
C125 C 0.31453(14) 0.6218(3) 0.4878(3) 0.0346(13) Uani 1 1 d . . .
H125 H 0.3327 0.5907 0.4808 0.042 Uiso 1 1 calc R . .
C126 C 0.29408(14) 0.6536(3) 0.4249(3) 0.0307(13) Uani 1 1 d . . .
H126 H 0.2986 0.6424 0.3753 0.037 Uiso 1 1 calc R . .
C132 C 0.23340(11) 0.7046(2) 0.2031(2) 0.0187(10) Uani 1 1 d . . .
H132 H 0.2369 0.7544 0.1919 0.022 Uiso 1 1 calc R . .
C131 C 0.22352(12) 0.6562(3) 0.1425(3) 0.0259(12) Uani 1 1 d . . .
H131 H 0.2208 0.6736 0.0910 0.031 Uiso 1 1 calc R . .
C114 C 0.18851(13) 0.3372(3) 0.2081(3) 0.0291(12) Uani 1 1 d . . .
H114 H 0.2095 0.3476 0.1925 0.035 Uiso 1 1 calc R . .
C89 C 0.43466(19) 0.8402(4) 0.2269(4) 0.0560(18) Uani 1 1 d . . .
C90 C 0.4062(2) 0.7953(4) 0.1916(4) 0.092(3) Uani 1 1 d . . .
H90A H 0.3878 0.7999 0.2210 0.138 Uiso 1 1 calc R . .
H90B H 0.4134 0.7441 0.1915 0.138 Uiso 1 1 calc R . .
H90C H 0.3982 0.8116 0.1386 0.138 Uiso 1 1 calc R . .
B1 B 0.22326(13) 0.2482(3) 0.3133(3) 0.0186(12) Uani 1 1 d . . .
B2 B 0.24559(14) 0.7404(3) 0.3518(3) 0.0213(12) Uani 1 1 d . . .
C67 C 0.4805(3) 0.7034(6) 0.4726(7) 0.065(3) Uiso 0.660(8) 1 d P C 1
H67A H 0.4918 0.6931 0.5255 0.098 Uiso 0.660(8) 1 calc PR C 1
H67B H 0.4885 0.7503 0.4560 0.098 Uiso 0.660(8) 1 calc PR C 1
H67C H 0.4857 0.6645 0.4385 0.098 Uiso 0.660(8) 1 calc PR C 1
C68 C 0.4289(2) 0.6362(5) 0.4938(5) 0.046(3) Uiso 0.660(8) 1 d PD C 1
H68A H 0.4323 0.5964 0.4589 0.069 Uiso 0.660(8) 1 calc PR C 1
H68B H 0.4046 0.6440 0.4916 0.069 Uiso 0.660(8) 1 calc PR C 1
H68C H 0.4396 0.6232 0.5465 0.069 Uiso 0.660(8) 1 calc PR C 1
C69 C 0.4264(2) 0.7164(5) 0.3799(5) 0.056(3) Uiso 0.660(8) 1 d PD C 1
H69A H 0.4344 0.7613 0.3588 0.084 Uiso 0.660(8) 1 calc PR C 1
H69B H 0.4018 0.7194 0.3773 0.084 Uiso 0.660(8) 1 calc PR C 1
H69C H 0.4317 0.6744 0.3498 0.084 Uiso 0.660(8) 1 calc PR C 1
C67A C 0.4765(3) 0.7325(8) 0.4318(9) 0.028(4) Uiso 0.340(8) 1 d PD C 2
H67D H 0.4956 0.7452 0.4725 0.043 Uiso 0.340(8) 1 calc PR C 2
H67E H 0.4700 0.7753 0.3991 0.043 Uiso 0.340(8) 1 calc PR C 2
H67F H 0.4832 0.6927 0.4005 0.043 Uiso 0.340(8) 1 calc PR C 2
C68A C 0.4722(5) 0.6549(11) 0.5426(11) 0.063(7) Uiso 0.340(8) 1 d P C 2
H68D H 0.4795 0.6101 0.5200 0.095 Uiso 0.340(8) 1 calc PR C 2
H68E H 0.4597 0.6422 0.5836 0.095 Uiso 0.340(8) 1 calc PR C 2
H68F H 0.4921 0.6842 0.5641 0.095 Uiso 0.340(8) 1 calc PR C 2
C69A C 0.4246(5) 0.6582(11) 0.4364(12) 0.062(6) Uiso 0.340(8) 1 d P C 2
H69D H 0.4103 0.6793 0.3907 0.093 Uiso 0.340(8) 1 calc PR C 2
H69E H 0.4102 0.6410 0.4721 0.093 Uiso 0.340(8) 1 calc PR C 2
H69F H 0.4374 0.6169 0.4209 0.093 Uiso 0.340(8) 1 calc PR C 2
C7 C 0.1489(4) 0.5719(7) 0.7126(6) 0.029(4) Uani 0.380(7) 1 d P D 1
H7A H 0.1458 0.5893 0.7638 0.035 Uiso 0.380(7) 1 calc PR D 1
H7B H 0.1665 0.5332 0.7203 0.035 Uiso 0.380(7) 1 calc PR D 1
C8 C 0.1055(4) 0.4753(7) 0.7073(8) 0.031(4) Uani 0.380(7) 1 d P D 1
H8A H 0.0839 0.4569 0.6774 0.037 Uiso 0.380(7) 1 calc PR D 1
H8B H 0.1013 0.4897 0.7587 0.037 Uiso 0.380(7) 1 calc PR D 1
C12 C 0.0880(4) 0.5967(10) 0.6680(9) 0.048(5) Uani 0.380(7) 1 d P D 1
H12A H 0.0663 0.5767 0.6418 0.071 Uiso 0.380(7) 1 calc PR D 1
H12B H 0.0936 0.6403 0.6406 0.071 Uiso 0.380(7) 1 calc PR D 1
H12C H 0.0864 0.6098 0.7209 0.071 Uiso 0.380(7) 1 calc PR D 1
C7A C 0.1254(2) 0.6176(4) 0.6821(4) 0.029(2) Uani 0.620(7) 1 d PD D 2
H7A1 H 0.1240 0.6308 0.7358 0.035 Uiso 0.620(7) 1 calc PR D 2
H7A2 H 0.1090 0.6486 0.6476 0.035 Uiso 0.620(7) 1 calc PR D 2
C8A C 0.1348(2) 0.4949(5) 0.7312(4) 0.029(2) Uani 0.620(7) 1 d P D 2
H8A1 H 0.1269 0.5063 0.7798 0.035 Uiso 0.620(7) 1 calc PR D 2
H8A2 H 0.1590 0.5087 0.7381 0.035 Uiso 0.620(7) 1 calc PR D 2
C12A C 0.07834(19) 0.5309(5) 0.6687(5) 0.031(2) Uani 0.620(7) 1 d P D 2
H12D H 0.0723 0.4791 0.6622 0.047 Uiso 0.620(7) 1 calc PR D 2
H12E H 0.0654 0.5591 0.6262 0.047 Uiso 0.620(7) 1 calc PR D 2
H12F H 0.0731 0.5485 0.7176 0.047 Uiso 0.620(7) 1 calc PR D 2
C20 C 0.05474(17) 0.1551(3) 0.3715(4) 0.0537(18) Uani 1 1 d D . .
C21 C 0.0922(2) 0.1167(5) 0.3913(6) 0.031(3) Uiso 0.561(10) 1 d PD E 1
H21A H 0.0905 0.0656 0.3747 0.047 Uiso 0.561(10) 1 calc PR E 1
H21B H 0.1007 0.1190 0.4469 0.047 Uiso 0.561(10) 1 calc PR E 1
H21C H 0.1079 0.1427 0.3642 0.047 Uiso 0.561(10) 1 calc PR E 1
C22 C 0.0402(4) 0.1396(8) 0.2941(7) 0.075(4) Uiso 0.561(10) 1 d PD E 1
H22A H 0.0415 0.0869 0.2849 0.112 Uiso 0.561(10) 1 calc PR E 1
H22B H 0.0527 0.1659 0.2597 0.112 Uiso 0.561(10) 1 calc PR E 1
H22C H 0.0165 0.1551 0.2840 0.112 Uiso 0.561(10) 1 calc PR E 1
C23 C 0.0374(3) 0.1118(6) 0.4315(6) 0.056(4) Uiso 0.561(10) 1 d P E 1
H23A H 0.0138 0.1279 0.4272 0.083 Uiso 0.561(10) 1 calc PR E 1
H23B H 0.0497 0.1214 0.4837 0.083 Uiso 0.561(10) 1 calc PR E 1
H23C H 0.0379 0.0594 0.4207 0.083 Uiso 0.561(10) 1 calc PR E 1
C21A C 0.0773(6) 0.1007(13) 0.4131(14) 0.138(10) Uiso 0.439(10) 1 d PD E 2
H21D H 0.0726 0.0955 0.4653 0.207 Uiso 0.439(10) 1 calc PR E 2
H21E H 0.1009 0.1162 0.4156 0.207 Uiso 0.439(10) 1 calc PR E 2
H21F H 0.0737 0.0537 0.3863 0.207 Uiso 0.439(10) 1 calc PR E 2
C22A C 0.0550(4) 0.1565(8) 0.2780(7) 0.044(4) Uiso 0.439(10) 1 d PD E 2
H22D H 0.0533 0.1064 0.2580 0.066 Uiso 0.439(10) 1 calc PR E 2
H22E H 0.0762 0.1787 0.2688 0.066 Uiso 0.439(10) 1 calc PR E 2
H22F H 0.0357 0.1851 0.2517 0.066 Uiso 0.439(10) 1 calc PR E 2
C23A C 0.0146(4) 0.1405(8) 0.3607(9) 0.057(5) Uiso 0.439(10) 1 d P E 2
H23D H 0.0024 0.1790 0.3285 0.085 Uiso 0.439(10) 1 calc PR E 2
H23E H 0.0077 0.1406 0.4112 0.085 Uiso 0.439(10) 1 calc PR E 2
H23F H 0.0092 0.0930 0.3360 0.085 Uiso 0.439(10) 1 calc PR E 2
C87 C 0.4377(2) 1.1300(5) 0.7261(8) 0.144(5) Uani 1 1 d . . .
C88 C 0.4609(2) 1.1887(5) 0.7161(6) 0.140(5) Uani 1 1 d . . .
H88A H 0.4720 1.1776 0.6723 0.209 Uiso 1 1 calc R . .
H88B H 0.4782 1.1935 0.7628 0.209 Uiso 1 1 calc R . .
H88C H 0.4483 1.2347 0.7064 0.209 Uiso 1 1 calc 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 O2 2.144(3) . ?
Sm1 O1 2.166(3) . ?
Sm1 N2 2.506(4) . ?
Sm1 N4 2.546(4) . ?
Sm1 N1 2.626(4) . ?
Sm1 N3 2.664(4) . ?
Sm2 O4 2.176(3) . ?
Sm2 O3 2.203(3) . ?
Sm2 N6 2.639(4) . ?
Sm2 N7 2.648(4) . ?
Sm2 N5 2.684(4) . ?
Sm2 N9 2.687(4) . ?
Sm2 N8 2.691(4) . ?
Sm2 N10 2.764(6) . ?
O1 C19 1.350(5) . ?
O2 C34 1.351(5) . ?
O3 C61 1.334(5) . ?
O4 C76 1.340(5) . ?
N1 C10 1.486(6) . ?
N1 C13 1.493(6) . ?
N1 C1 1.510(6) . ?
N2 C11 1.477(6) . ?
N2 C2 1.483(6) . ?
N2 C3 1.493(6) . ?
N3 C5 1.480(6) . ?
N3 C6 1.504(6) . ?
N3 C28 1.500(6) . ?
N4 C7A 1.480(9) . ?
N4 C8 1.455(13) . ?
N4 C8A 1.478(8) . ?
N4 C12A 1.497(8) . ?
N4 C12 1.508(16) . ?
N4 C7 1.537(14) . ?
N5 C52 1.482(5) . ?
N5 C55 1.487(6) . ?
N5 C43 1.503(6) . ?
N6 C45 1.469(6) . ?
N6 C53 1.492(6) . ?
N6 C44 1.512(6) . ?
N7 C47 1.477(6) . ?
N7 C48 1.486(6) . ?
N7 C70 1.494(6) . ?
N8 C50 1.482(6) . ?
N8 C54 1.490(6) . ?
N8 C49 1.508(6) . ?
N9 C85 1.136(6) . ?
N10 C87 1.224(10) . ?
N11 C89 1.136(8) . ?
C1 C2 1.506(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.516(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.514(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.498(14) . ?
C6 C7A 1.504(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C9 C10 1.532(7) . ?
C9 C8A 1.535(9) . ?
C9 C8 1.550(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.500(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.391(7) . ?
C14 C15 1.394(7) . ?
C15 C16 1.395(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(7) . ?
C16 C20 1.543(7) . ?
C17 C18 1.399(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.414(7) . ?
C18 C24 1.531(7) . ?
C24 C25 1.525(8) . ?
C24 C27 1.544(7) . ?
C24 C26 1.556(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.509(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.384(6) . ?
C29 C34 1.413(7) . ?
C30 C31 1.399(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(6) . ?
C31 C35 1.533(6) . ?
C32 C33 1.399(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.404(7) . ?
C33 C39 1.533(7) . ?
C35 C37 1.525(7) . ?
C35 C38 1.533(7) . ?
C35 C36 1.531(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C42 1.536(7) . ?
C39 C41 1.536(7) . ?
C39 C40 1.542(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.516(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.502(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.517(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.515(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.516(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.522(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.508(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.402(6) . ?
C56 C61 1.412(6) . ?
C57 C58 1.385(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.400(7) . ?
C58 C66 1.537(7) . ?
C59 C60 1.384(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.424(6) . ?
C60 C62 1.537(7) . ?
C62 C65 1.536(7) . ?
C62 C63 1.536(7) . ?
C62 C64 1.540(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C69A 1.28(2) . ?
C66 C67 1.411(12) . ?
C66 C68 1.542(9) . ?
C66 C67A 1.600(13) . ?
C66 C69 1.635(9) . ?
C66 C68A 1.80(2) . ?
C70 C71 1.514(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.385(6) . ?
C71 C76 1.401(6) . ?
C72 C73 1.366(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.390(6) . ?
C73 C81 1.531(6) . ?
C74 C75 1.396(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.415(6) . ?
C75 C77 1.538(6) . ?
C77 C80 1.529(6) . ?
C77 C79 1.539(7) . ?
C77 C78 1.544(6) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C84 1.515(8) . ?
C81 C82 1.513(8) . ?
C81 C83 1.527(8) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.464(8) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C103 C108 1.397(6) . ?
C103 C104 1.397(6) . ?
C103 B1 1.641(7) . ?
C106 C107 1.376(7) . ?
C106 C105 1.384(7) . ?
C106 H106 0.9500 . ?
C107 C108 1.395(7) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C110 1.401(6) . ?
C109 C114 1.402(6) . ?
C109 B1 1.651(7) . ?
C113 C112 1.388(7) . ?
C113 C114 1.396(7) . ?
C113 H113 0.9500 . ?
C112 C111 1.365(7) . ?
C112 H112 0.9500 . ?
C94 C93 1.376(7) . ?
C94 C95 1.389(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.382(7) . ?
C95 H95 0.9500 . ?
C96 C91 1.413(6) . ?
C96 H96 0.9500 . ?
C91 C92 1.394(6) . ?
C91 B1 1.650(7) . ?
C92 C93 1.391(7) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C97 C98 1.400(6) . ?
C97 C102 1.409(6) . ?
C97 B1 1.651(7) . ?
C98 C99 1.388(6) . ?
C98 H98 0.9500 . ?
C99 C100 1.394(7) . ?
C99 H99 0.9500 . ?
C100 C101 1.370(7) . ?
C100 H100 0.9500 . ?
C101 C102 1.400(6) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C111 C110 1.396(6) . ?
C111 H111 0.9500 . ?
C110 H110 0.9500 . ?
C105 C104 1.399(6) . ?
C105 H105 0.9500 . ?
C104 H104 0.9500 . ?
C124 C123 1.382(7) . ?
C124 C125 1.381(7) . ?
C124 H124 0.9500 . ?
C123 C122 1.388(6) . ?
C123 H123 0.9500 . ?
C122 C121 1.401(6) . ?
C122 H122 0.9500 . ?
C115 C116 1.405(6) . ?
C115 C120 1.405(6) . ?
C115 B2 1.649(7) . ?
C120 C119 1.381(7) . ?
C120 H15B 0.9500 . ?
C121 C126 1.396(7) . ?
C121 B2 1.653(7) . ?
C119 C118 1.393(7) . ?
C119 H14B 0.9500 . ?
C118 C117 1.369(7) . ?
C118 H118 0.9500 . ?
C130 C131 1.368(7) . ?
C130 C129 1.383(7) . ?
C130 H130 0.9500 . ?
C129 C128 1.393(7) . ?
C129 H129 0.9500 . ?
C128 C127 1.405(6) . ?
C128 H128 0.9500 . ?
C127 C132 1.402(6) . ?
C127 B2 1.640(7) . ?
C133 C134 1.388(7) . ?
C133 C138 1.409(7) . ?
C133 B2 1.654(7) . ?
C138 C137 1.379(7) . ?
C138 H138 0.9500 . ?
C137 C136 1.381(8) . ?
C137 H137 0.9500 . ?
C136 C135 1.377(8) . ?
C136 H136 0.9500 . ?
C135 C134 1.391(7) . ?
C135 H135 0.9500 . ?
C134 H134 0.9500 . ?
C116 C117 1.390(7) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C125 C126 1.384(7) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C132 C131 1.390(6) . ?
C132 H132 0.9500 . ?
C131 H131 0.9500 . ?
C114 H114 0.9500 . ?
C89 C90 1.453(9) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C20 C22 1.416(12) . ?
C20 C21A 1.453(16) . ?
C20 C23 1.582(12) . ?
C20 C23A 1.611(15) . ?
C20 C21 1.640(10) . ?
C20 C22A 1.656(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C87 C88 1.456(12) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?

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
O2 Sm1 O1 97.18(12) . . ?
O2 Sm1 N2 109.85(13) . . ?
O1 Sm1 N2 97.31(12) . . ?
O2 Sm1 N4 102.13(13) . . ?
O1 Sm1 N4 114.15(12) . . ?
N2 Sm1 N4 131.43(12) . . ?
O2 Sm1 N1 172.46(12) . . ?
O1 Sm1 N1 75.29(12) . . ?
N2 Sm1 N1 71.57(12) . . ?
N4 Sm1 N1 81.43(12) . . ?
O2 Sm1 N3 77.44(12) . . ?
O1 Sm1 N3 174.17(11) . . ?
N2 Sm1 N3 82.61(12) . . ?
N4 Sm1 N3 69.61(12) . . ?
N1 Sm1 N3 110.09(12) . . ?
O4 Sm2 O3 111.08(12) . . ?
O4 Sm2 N6 93.00(12) . . ?
O3 Sm2 N6 132.86(12) . . ?
O4 Sm2 N7 71.66(11) . . ?
O3 Sm2 N7 146.34(12) . . ?
N6 Sm2 N7 78.75(12) . . ?
O4 Sm2 N5 149.50(11) . . ?
O3 Sm2 N5 69.94(11) . . ?
N6 Sm2 N5 69.34(12) . . ?
N7 Sm2 N5 125.37(12) . . ?
O4 Sm2 N9 72.50(12) . . ?
O3 Sm2 N9 73.00(12) . . ?
N6 Sm2 N9 76.99(13) . . ?
N7 Sm2 N9 135.08(12) . . ?
N5 Sm2 N9 79.20(12) . . ?
O4 Sm2 N8 131.30(12) . . ?
O3 Sm2 N8 88.18(11) . . ?
N6 Sm2 N8 105.94(12) . . ?
N7 Sm2 N8 68.89(12) . . ?
N5 Sm2 N8 78.63(12) . . ?
N9 Sm2 N8 154.79(12) . . ?
O4 Sm2 N10 71.08(15) . . ?
O3 Sm2 N10 71.65(13) . . ?
N6 Sm2 N10 155.28(14) . . ?
N7 Sm2 N10 78.30(14) . . ?
N5 Sm2 N10 132.90(15) . . ?
N9 Sm2 N10 114.01(15) . . ?
N8 Sm2 N10 73.93(15) . . ?
C19 O1 Sm1 142.3(3) . . ?
C34 O2 Sm1 136.9(3) . . ?
C61 O3 Sm2 142.4(3) . . ?
C76 O4 Sm2 145.7(3) . . ?
C10 N1 C13 108.1(4) . . ?
C10 N1 C1 107.0(4) . . ?
C13 N1 C1 111.0(4) . . ?
C10 N1 Sm1 113.3(3) . . ?
C13 N1 Sm1 109.0(3) . . ?
C1 N1 Sm1 108.4(3) . . ?
C11 N2 C2 107.9(4) . . ?
C11 N2 C3 110.0(4) . . ?
C2 N2 C3 108.5(4) . . ?
C11 N2 Sm1 106.3(3) . . ?
C2 N2 Sm1 103.1(3) . . ?
C3 N2 Sm1 120.4(3) . . ?
C5 N3 C6 107.0(4) . . ?
C5 N3 C28 108.4(4) . . ?
C6 N3 C28 108.6(4) . . ?
C5 N3 Sm1 115.1(3) . . ?
C6 N3 Sm1 109.8(3) . . ?
C28 N3 Sm1 107.7(3) . . ?
C7A N4 C8 142.8(7) . . ?
C7A N4 C8A 109.2(5) . . ?
C8 N4 C8A 49.4(6) . . ?
C7A N4 C12A 110.4(6) . . ?
C8 N4 C12A 63.6(7) . . ?
C8A N4 C12A 109.1(5) . . ?
C7A N4 C12 61.3(7) . . ?
C8 N4 C12 107.8(9) . . ?
C8A N4 C12 132.6(7) . . ?
C12A N4 C12 49.8(7) . . ?
C7A N4 C7 51.1(6) . . ?
C8 N4 C7 111.3(8) . . ?
C8A N4 C7 63.0(6) . . ?
C12A N4 C7 145.4(6) . . ?
C12 N4 C7 108.4(8) . . ?
C7A N4 Sm1 103.5(4) . . ?
C8 N4 Sm1 113.7(6) . . ?
C8A N4 Sm1 123.9(4) . . ?
C12A N4 Sm1 100.1(4) . . ?
C12 N4 Sm1 103.0(6) . . ?
C7 N4 Sm1 112.2(5) . . ?
C52 N5 C55 106.0(4) . . ?
C52 N5 C43 112.2(4) . . ?
C55 N5 C43 106.5(4) . . ?
C52 N5 Sm2 112.5(3) . . ?
C55 N5 Sm2 110.0(3) . . ?
C43 N5 Sm2 109.5(3) . . ?
C45 N6 C53 109.7(4) . . ?
C45 N6 C44 108.2(4) . . ?
C53 N6 C44 105.9(4) . . ?
C45 N6 Sm2 111.4(3) . . ?
C53 N6 Sm2 112.7(3) . . ?
C44 N6 Sm2 108.7(3) . . ?
C47 N7 C48 111.1(4) . . ?
C47 N7 C70 106.0(4) . . ?
C48 N7 C70 105.9(4) . . ?
C47 N7 Sm2 112.8(3) . . ?
C48 N7 Sm2 111.5(3) . . ?
C70 N7 Sm2 109.1(3) . . ?
C50 N8 C54 110.6(4) . . ?
C50 N8 C49 107.2(4) . . ?
C54 N8 C49 106.8(4) . . ?
C50 N8 Sm2 108.2(3) . . ?
C54 N8 Sm2 116.1(3) . . ?
C49 N8 Sm2 107.6(3) . . ?
C85 N9 Sm2 143.7(4) . . ?
C87 N10 Sm2 151.3(8) . . ?
C2 C1 N1 113.3(4) . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
N1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
N2 C2 C1 114.5(4) . . ?
N2 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
N2 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
N2 C3 C4 116.0(4) . . ?
N2 C3 H3A 108.3 . . ?
C4 C3 H3A 108.3 . . ?
N2 C3 H3B 108.3 . . ?
C4 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C3 C4 C5 115.3(4) . . ?
C3 C4 H4A 108.4 . . ?
C5 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
C5 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
N3 C5 C4 117.1(4) . . ?
N3 C5 H5A 108.0 . . ?
C4 C5 H5A 108.0 . . ?
N3 C5 H5B 108.0 . . ?
C4 C5 H5B 108.0 . . ?
H5A C5 H5B 107.3 . . ?
N3 C6 C7 114.6(6) . . ?
N3 C6 C7A 111.7(4) . . ?
C7 C6 C7A 51.5(6) . . ?
N3 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C7A C6 H6A 61.0 . . ?
N3 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C7A C6 H6B 139.7 . . ?
H6A C6 H6B 107.6 . . ?
C10 C9 C8A 112.8(5) . . ?
C10 C9 C8 125.8(6) . . ?
C8A C9 C8 46.8(6) . . ?
C10 C9 H9A 105.9 . . ?
C8A C9 H9A 67.2 . . ?
C8 C9 H9A 105.9 . . ?
C10 C9 H9B 105.9 . . ?
C8A C9 H9B 141.2 . . ?
C8 C9 H9B 105.9 . . ?
H9A C9 H9B 106.2 . . ?
N1 C10 C9 115.4(4) . . ?
N1 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
N1 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C13 C14 116.3(4) . . ?
N1 C13 H13A 108.2 . . ?
C14 C13 H13A 108.2 . . ?
N1 C13 H13B 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
C19 C14 C15 121.1(5) . . ?
C19 C14 C13 120.0(4) . . ?
C15 C14 C13 118.8(5) . . ?
C14 C15 C16 120.9(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 116.6(5) . . ?
C17 C16 C20 122.6(5) . . ?
C15 C16 C20 120.8(5) . . ?
C16 C17 C18 124.9(5) . . ?
C16 C17 H17 117.6 . . ?
C18 C17 H17 117.6 . . ?
C17 C18 C19 116.6(5) . . ?
C17 C18 C24 121.8(4) . . ?
C19 C18 C24 121.6(5) . . ?
O1 C19 C14 117.5(4) . . ?
O1 C19 C18 122.6(4) . . ?
C14 C19 C18 119.8(5) . . ?
C25 C24 C18 109.3(4) . . ?
C25 C24 C27 107.8(5) . . ?
C18 C24 C27 112.8(5) . . ?
C25 C24 C26 108.4(5) . . ?
C18 C24 C26 111.3(4) . . ?
C27 C24 C26 107.1(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 115.7(4) . . ?
N3 C28 H28A 108.4 . . ?
C29 C28 H28A 108.3 . . ?
N3 C28 H28B 108.3 . . ?
C29 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C30 C29 C34 119.7(5) . . ?
C30 C29 C28 120.2(5) . . ?
C34 C29 C28 119.9(4) . . ?
C29 C30 C31 121.4(5) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C32 C31 C30 117.3(4) . . ?
C32 C31 C35 122.9(4) . . ?
C30 C31 C35 119.8(4) . . ?
C31 C32 C33 124.2(5) . . ?
C31 C32 H32 117.9 . . ?
C33 C32 H32 117.9 . . ?
C32 C33 C34 116.9(4) . . ?
C32 C33 C39 121.8(4) . . ?
C34 C33 C39 121.3(4) . . ?
O2 C34 C33 122.8(4) . . ?
O2 C34 C29 116.9(4) . . ?
C33 C34 C29 120.3(4) . . ?
C37 C35 C38 108.2(4) . . ?
C37 C35 C36 108.4(5) . . ?
C38 C35 C36 108.2(5) . . ?
C37 C35 C31 110.7(4) . . ?
C38 C35 C31 112.3(4) . . ?
C36 C35 C31 108.9(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 C42 109.6(4) . . ?
C33 C39 C41 110.1(5) . . ?
C42 C39 C41 110.4(5) . . ?
C33 C39 C40 112.3(4) . . ?
C42 C39 C40 106.2(5) . . ?
C41 C39 C40 108.2(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 C44 111.1(4) . . ?
N5 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
N5 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
N6 C44 C43 112.9(4) . . ?
N6 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
N6 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
N6 C45 C46 117.4(4) . . ?
N6 C45 H45A 108.0 . . ?
C46 C45 H45A 107.9 . . ?
N6 C45 H45B 107.9 . . ?
C46 C45 H45B 107.9 . . ?
H45A C45 H45B 107.2 . . ?
C45 C46 C47 120.6(4) . . ?
C45 C46 H46A 107.2 . . ?
C47 C46 H46A 107.2 . . ?
C45 C46 H46B 107.2 . . ?
C47 C46 H46B 107.2 . . ?
H46A C46 H46B 106.8 . . ?
N7 C47 C46 118.1(4) . . ?
N7 C47 H47A 107.8 . . ?
C46 C47 H47A 107.8 . . ?
N7 C47 H47B 107.8 . . ?
C46 C47 H47B 107.8 . . ?
H47A C47 H47B 107.1 . . ?
N7 C48 C49 111.2(4) . . ?
N7 C48 H48A 109.4 . . ?
C49 C48 H48A 109.4 . . ?
N7 C48 H48B 109.4 . . ?
C49 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
N8 C49 C48 114.0(4) . . ?
N8 C49 H49A 108.8 . . ?
C48 C49 H49A 108.8 . . ?
N8 C49 H49B 108.8 . . ?
C48 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
N8 C50 C51 116.7(4) . . ?
N8 C50 H50A 108.1 . . ?
C51 C50 H50A 108.1 . . ?
N8 C50 H50B 108.1 . . ?
C51 C50 H50B 108.1 . . ?
H50A C50 H50B 107.3 . . ?
C50 C51 C52 120.1(4) . . ?
C50 C51 H51A 107.3 . . ?
C52 C51 H51A 107.3 . . ?
C50 C51 H51B 107.3 . . ?
C52 C51 H51B 107.3 . . ?
H51A C51 H51B 106.9 . . ?
N5 C52 C51 117.7(4) . . ?
N5 C52 H52A 107.9 . . ?
C51 C52 H52A 107.9 . . ?
N5 C52 H52B 107.9 . . ?
C51 C52 H52B 107.9 . . ?
H52A C52 H52B 107.2 . . ?
N6 C53 H53A 109.5 . . ?
N6 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N6 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N8 C54 H54A 109.5 . . ?
N8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N5 C55 C56 118.9(4) . . ?
N5 C55 H55A 107.6 . . ?
C56 C55 H55A 107.6 . . ?
N5 C55 H55B 107.6 . . ?
C56 C55 H55B 107.6 . . ?
H55A C55 H55B 107.0 . . ?
C57 C56 C61 119.8(5) . . ?
C57 C56 C55 115.3(4) . . ?
C61 C56 C55 124.8(4) . . ?
C58 C57 C56 122.0(5) . . ?
C58 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
C57 C58 C59 117.1(5) . . ?
C57 C58 C66 120.9(5) . . ?
C59 C58 C66 122.0(5) . . ?
C60 C59 C58 123.7(5) . . ?
C60 C59 H59 118.1 . . ?
C58 C59 H59 118.1 . . ?
C59 C60 C61 118.3(5) . . ?
C59 C60 C62 121.2(5) . . ?
C61 C60 C62 120.4(4) . . ?
O3 C61 C56 119.8(4) . . ?
O3 C61 C60 121.1(4) . . ?
C56 C61 C60 119.1(4) . . ?
C65 C62 C60 110.0(4) . . ?
C65 C62 C63 106.5(5) . . ?
C60 C62 C63 112.1(4) . . ?
C65 C62 C64 110.9(4) . . ?
C60 C62 C64 110.2(4) . . ?
C63 C62 C64 107.1(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C69A C66 C67 123.2(12) . . ?
C69A C66 C58 122.0(11) . . ?
C67 C66 C58 114.6(7) . . ?
C69A C66 C68 43.6(9) . . ?
C67 C66 C68 115.1(8) . . ?
C58 C66 C68 107.7(5) . . ?
C69A C66 C67A 120.3(12) . . ?
C67 C66 C67A 33.6(6) . . ?
C58 C66 C67A 109.6(7) . . ?
C68 C66 C67A 140.1(8) . . ?
C69A C66 C69 59.1(10) . . ?
C67 C66 C69 109.0(7) . . ?
C58 C66 C69 106.9(6) . . ?
C68 C66 C69 102.5(6) . . ?
C67A C66 C69 79.8(7) . . ?
C69A C66 C68A 102.5(12) . . ?
C67 C66 C68A 58.5(8) . . ?
C58 C66 C68A 103.2(8) . . ?
C68 C66 C68A 65.7(8) . . ?
C67A C66 C68A 92.1(9) . . ?
C69 C66 C68A 149.8(8) . . ?
N7 C70 C71 117.8(4) . . ?
N7 C70 H70A 107.9 . . ?
C71 C70 H70A 107.9 . . ?
N7 C70 H70B 107.8 . . ?
C71 C70 H70B 107.8 . . ?
H70A C70 H70B 107.2 . . ?
C72 C71 C76 120.6(4) . . ?
C72 C71 C70 116.8(4) . . ?
C76 C71 C70 122.6(4) . . ?
C73 C72 C71 122.4(5) . . ?
C73 C72 H72 118.8 . . ?
C71 C72 H72 118.8 . . ?
C72 C73 C74 117.1(4) . . ?
C72 C73 C81 123.1(4) . . ?
C74 C73 C81 119.8(4) . . ?
C73 C74 C75 123.2(4) . . ?
C73 C74 H74 118.4 . . ?
C75 C74 H74 118.4 . . ?
C74 C75 C76 118.4(4) . . ?
C74 C75 C77 120.7(4) . . ?
C76 C75 C77 120.9(4) . . ?
O4 C76 C71 120.4(4) . . ?
O4 C76 C75 121.3(4) . . ?
C71 C76 C75 118.3(4) . . ?
C80 C77 C75 109.6(4) . . ?
C80 C77 C79 110.4(4) . . ?
C75 C77 C79 109.7(4) . . ?
C80 C77 C78 107.3(4) . . ?
C75 C77 C78 112.8(4) . . ?
C79 C77 C78 106.9(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C84 C81 C82 109.5(6) . . ?
C84 C81 C83 107.2(5) . . ?
C82 C81 C83 107.7(5) . . ?
C84 C81 C73 112.6(4) . . ?
C82 C81 C73 110.5(4) . . ?
C83 C81 C73 109.2(5) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N9 C85 C86 176.7(6) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C108 C103 C104 115.2(4) . . ?
C108 C103 B1 120.9(4) . . ?
C104 C103 B1 123.7(4) . . ?
C107 C106 C105 120.2(5) . . ?
C107 C106 H106 119.9 . . ?
C105 C106 H106 119.9 . . ?
C106 C107 C108 119.6(5) . . ?
C106 C107 H107 120.2 . . ?
C108 C107 H107 120.2 . . ?
C107 C108 C103 122.8(5) . . ?
C107 C108 H108 118.6 . . ?
C103 C108 H108 118.6 . . ?
C110 C109 C114 114.4(4) . . ?
C110 C109 B1 123.9(4) . . ?
C114 C109 B1 121.6(4) . . ?
C112 C113 C114 120.5(5) . . ?
C112 C113 H113 119.7 . . ?
C114 C113 H113 119.7 . . ?
C111 C112 C113 118.4(5) . . ?
C111 C112 H112 120.8 . . ?
C113 C112 H112 120.8 . . ?
C93 C94 C95 118.5(5) . . ?
C93 C94 H94 120.7 . . ?
C95 C94 H94 120.7 . . ?
C96 C95 C94 120.2(5) . . ?
C96 C95 H95 119.9 . . ?
C94 C95 H95 119.9 . . ?
C95 C96 C91 123.2(5) . . ?
C95 C96 H96 118.4 . . ?
C91 C96 H96 118.4 . . ?
C92 C91 C96 114.2(4) . . ?
C92 C91 B1 124.5(4) . . ?
C96 C91 B1 121.3(4) . . ?
C93 C92 C91 123.4(5) . . ?
C93 C92 H92 118.3 . . ?
C91 C92 H92 118.3 . . ?
C94 C93 C92 120.5(5) . . ?
C94 C93 H93 119.8 . . ?
C92 C93 H93 119.8 . . ?
C98 C97 C102 114.5(4) . . ?
C98 C97 B1 120.2(4) . . ?
C102 C97 B1 125.0(4) . . ?
C99 C98 C97 123.8(4) . . ?
C99 C98 H98 118.1 . . ?
C97 C98 H98 118.1 . . ?
C98 C99 C100 119.7(5) . . ?
C98 C99 H99 120.2 . . ?
C100 C99 H99 120.2 . . ?
C101 C100 C99 118.7(5) . . ?
C101 C100 H100 120.6 . . ?
C99 C100 H100 120.6 . . ?
C100 C101 C102 120.9(4) . . ?
C100 C101 H101 119.5 . . ?
C102 C101 H101 119.5 . . ?
C101 C102 C97 122.3(5) . . ?
C101 C102 H102 118.9 . . ?
C97 C102 H102 118.9 . . ?
C112 C111 C110 120.7(5) . . ?
C112 C111 H111 119.6 . . ?
C110 C111 H111 119.6 . . ?
C111 C110 C109 123.2(4) . . ?
C111 C110 H110 118.4 . . ?
C109 C110 H110 118.4 . . ?
C106 C105 C104 118.8(5) . . ?
C106 C105 H105 120.6 . . ?
C104 C105 H105 120.6 . . ?
C105 C104 C103 123.3(5) . . ?
C105 C104 H104 118.4 . . ?
C103 C104 H104 118.4 . . ?
C123 C124 C125 119.1(5) . . ?
C123 C124 H124 120.5 . . ?
C125 C124 H124 120.5 . . ?
C124 C123 C122 119.7(5) . . ?
C124 C123 H123 120.1 . . ?
C122 C123 H123 120.1 . . ?
C123 C122 C121 123.8(5) . . ?
C123 C122 H122 118.1 . . ?
C121 C122 H122 118.1 . . ?
C116 C115 C120 114.0(4) . . ?
C116 C115 B2 123.7(4) . . ?
C120 C115 B2 122.2(4) . . ?
C119 C120 C115 123.5(5) . . ?
C119 C120 H15B 118.3 . . ?
C115 C120 H15B 118.3 . . ?
C126 C121 C122 113.6(4) . . ?
C126 C121 B2 121.1(4) . . ?
C122 C121 B2 125.3(4) . . ?
C120 C119 C118 120.4(5) . . ?
C120 C119 H14B 119.8 . . ?
C118 C119 H14B 119.8 . . ?
C117 C118 C119 118.0(5) . . ?
C117 C118 H118 121.0 . . ?
C119 C118 H118 121.0 . . ?
C131 C130 C129 119.0(5) . . ?
C131 C130 H130 120.5 . . ?
C129 C130 H130 120.5 . . ?
C130 C129 C128 119.7(5) . . ?
C130 C129 H129 120.1 . . ?
C128 C129 H129 120.1 . . ?
C129 C128 C127 122.9(4) . . ?
C129 C128 H128 118.5 . . ?
C127 C128 H128 118.5 . . ?
C132 C127 C128 115.0(4) . . ?
C132 C127 B2 122.3(4) . . ?
C128 C127 B2 122.1(4) . . ?
C134 C133 C138 114.2(5) . . ?
C134 C133 B2 123.4(5) . . ?
C138 C133 B2 122.3(4) . . ?
C137 C138 C133 123.6(5) . . ?
C137 C138 H138 118.2 . . ?
C133 C138 H138 118.2 . . ?
C138 C137 C136 119.8(5) . . ?
C138 C137 H137 120.1 . . ?
C136 C137 H137 120.1 . . ?
C135 C136 C137 118.9(5) . . ?
C135 C136 H136 120.5 . . ?
C137 C136 H136 120.5 . . ?
C136 C135 C134 120.1(6) . . ?
C136 C135 H135 120.0 . . ?
C134 C135 H135 120.0 . . ?
C133 C134 C135 123.3(5) . . ?
C133 C134 H134 118.3 . . ?
C135 C134 H134 118.3 . . ?
C117 C116 C115 123.0(5) . . ?
C117 C116 H116 118.5 . . ?
C115 C116 H116 118.5 . . ?
C118 C117 C116 121.1(5) . . ?
C118 C117 H117 119.4 . . ?
C116 C117 H117 119.4 . . ?
C124 C125 C126 119.4(5) . . ?
C124 C125 H125 120.3 . . ?
C126 C125 H125 120.3 . . ?
C125 C126 C121 124.4(5) . . ?
C125 C126 H126 117.8 . . ?
C121 C126 H126 117.8 . . ?
C131 C132 C127 122.2(4) . . ?
C131 C132 H132 118.9 . . ?
C127 C132 H132 118.9 . . ?
C130 C131 C132 121.1(4) . . ?
C130 C131 H131 119.5 . . ?
C132 C131 H131 119.5 . . ?
C113 C114 C109 122.8(5) . . ?
C113 C114 H114 118.6 . . ?
C109 C114 H114 118.6 . . ?
N11 C89 C90 178.1(8) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C103 B1 C91 110.2(4) . . ?
C103 B1 C109 107.3(4) . . ?
C91 B1 C109 110.7(4) . . ?
C103 B1 C97 108.2(4) . . ?
C91 B1 C97 108.3(4) . . ?
C109 B1 C97 112.2(4) . . ?
C127 B2 C115 106.7(4) . . ?
C127 B2 C121 110.5(4) . . ?
C115 B2 C121 111.0(4) . . ?
C127 B2 C133 109.4(4) . . ?
C115 B2 C133 110.7(4) . . ?
C121 B2 C133 108.5(4) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
C66 C67A H67D 109.5 . . ?
C66 C67A H67E 109.5 . . ?
H67D C67A H67E 109.5 . . ?
C66 C67A H67F 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C66 C68A H68D 109.5 . . ?
C66 C68A H68E 109.4 . . ?
H68D C68A H68E 109.5 . . ?
C66 C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C66 C69A H69D 109.5 . . ?
C66 C69A H69E 109.5 . . ?
H69D C69A H69E 109.5 . . ?
C66 C69A H69F 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C6 C7 N4 110.7(8) . . ?
C6 C7 H7A 109.5 . . ?
N4 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N4 C8 C9 115.1(9) . . ?
N4 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
N4 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
N4 C7A C6 113.6(6) . . ?
N4 C7A H7A1 108.9 . . ?
C6 C7A H7A1 108.8 . . ?
N4 C7A H7A2 108.9 . . ?
C6 C7A H7A2 108.8 . . ?
H7A1 C7A H7A2 107.7 . . ?
N4 C8A C9 114.6(6) . . ?
N4 C8A H8A1 108.6 . . ?
C9 C8A H8A1 108.6 . . ?
N4 C8A H8A2 108.6 . . ?
C9 C8A H8A2 108.6 . . ?
H8A1 C8A H8A2 107.6 . . ?
N4 C12A H12D 109.5 . . ?
N4 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
N4 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C22 C20 C21A 117.4(13) . . ?
C22 C20 C16 118.7(8) . . ?
C21A C20 C16 118.5(12) . . ?
C22 C20 C23 113.1(9) . . ?
C21A C20 C23 68.2(12) . . ?
C16 C20 C23 109.1(6) . . ?
C22 C20 C23A 67.9(8) . . ?
C21A C20 C23A 117.7(13) . . ?
C16 C20 C23A 104.9(7) . . ?
C23 C20 C23A 56.2(7) . . ?
C22 C20 C21 108.7(8) . . ?
C21A C20 C21 30.0(11) . . ?
C16 C20 C21 106.9(5) . . ?
C23 C20 C21 98.1(7) . . ?
C23A C20 C21 144.4(8) . . ?
C22 C20 C22A 27.6(7) . . ?
C21A C20 C22A 113.4(13) . . ?
C16 C20 C22A 104.8(7) . . ?
C23 C20 C22A 139.4(8) . . ?
C23A C20 C22A 94.1(8) . . ?
C21 C20 C22A 92.7(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.4 . . ?
C20 C22 H22A 109.3 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.6 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.4 . . ?
C20 C23 H23C 109.5 . . ?
C20 C21A H21D 109.7 . . ?
C20 C21A H21E 109.2 . . ?
H21D C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22A H22D 109.6 . . ?
C20 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20 C22A H22F 109.3 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20 C23A H23D 109.4 . . ?
C20 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N10 C87 C88 160.1(14) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.581
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.102
####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1438774'
_audit_update_record             
;
2015-11-24 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H140 N8 O5 Sm2, 3(C4 H8 O)'
_chemical_formula_sum            'C96 H164 N8 O8 Sm2'
_chemical_formula_weight         1859.05

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   'C2/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.7329(14)
_cell_length_b                   30.8997(19)
_cell_length_c                   15.2338(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.093(2)
_cell_angle_gamma                90.00
_cell_volume                     9684.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2785
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      21.44

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3936
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7695
_exptl_absorpt_correction_T_max  0.9515
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23205
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_sigmaI/netI    0.1283
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.03
_reflns_number_total             8482
_reflns_number_gt                5022
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0424P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8482
_refine_ls_number_parameters     529
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_restrained_S_all      0.904
_refine_ls_shift/su_max          0.004
_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 0.475355(15) 0.212628(11) 0.379494(19) 0.02125(10) Uani 1 1 d . . .
O1 O 0.55098(18) 0.18209(13) 0.4759(2) 0.0246(10) Uani 1 1 d . . .
C21 C 0.6667(3) -0.0109(2) 0.4718(5) 0.053(2) Uani 1 1 d . . .
H21A H 0.6948 -0.0364 0.4817 0.079 Uiso 1 1 calc R . .
H21B H 0.6682 0.0000 0.4116 0.079 Uiso 1 1 calc R . .
H21C H 0.6220 -0.0189 0.4792 0.079 Uiso 1 1 calc R . .
O2 O 0.50067(17) 0.28162(13) 0.3950(2) 0.0232(10) Uani 1 1 d . . .
O3 O 0.5000 0.19932(18) 0.2500 0.0263(15) Uani 1 2 d S . .
N3 N 0.3639(2) 0.25287(16) 0.3306(3) 0.0229(12) Uani 1 1 d . . .
N2 N 0.3997(2) 0.22033(17) 0.5171(3) 0.0302(13) Uani 1 1 d . . .
N1 N 0.4382(2) 0.13011(17) 0.4130(3) 0.0302(13) Uani 1 1 d . . .
N4 N 0.3105(2) 0.13521(17) 0.2216(3) 0.0279(13) Uani 1 1 d . . .
O4 O 0.6961(3) 0.3355(2) 0.9049(4) 0.083(2) Uani 1 1 d . . .
C5 C 0.3330(3) 0.2677(2) 0.4083(4) 0.0278(15) Uani 1 1 d . . .
H5A H 0.2875 0.2761 0.3884 0.033 Uiso 1 1 calc R . .
H5B H 0.3562 0.2937 0.4337 0.033 Uiso 1 1 calc R . .
C4 C 0.3336(3) 0.2334(2) 0.4797(4) 0.0365(17) Uani 1 1 d . . .
H4A H 0.3104 0.2447 0.5280 0.044 Uiso 1 1 calc R . .
H4B H 0.3097 0.2077 0.4546 0.044 Uiso 1 1 calc R . .
C11 C 0.4307(3) 0.2570(2) 0.5700(4) 0.0433(19) Uani 1 1 d . . .
H11A H 0.4339 0.2821 0.5313 0.065 Uiso 1 1 calc R . .
H11B H 0.4744 0.2485 0.5965 0.065 Uiso 1 1 calc R . .
H11C H 0.4044 0.2646 0.6169 0.065 Uiso 1 1 calc R . .
C3 C 0.3955(3) 0.1851(2) 0.5838(4) 0.046(2) Uani 1 1 d . . .
H3A H 0.3632 0.1937 0.6234 0.055 Uiso 1 1 calc R . .
H3B H 0.4381 0.1826 0.6206 0.055 Uiso 1 1 calc R . .
C2 C 0.3767(3) 0.1408(2) 0.5457(4) 0.0406(18) Uani 1 1 d . . .
H2A H 0.3391 0.1441 0.4992 0.049 Uiso 1 1 calc R . .
H2B H 0.3626 0.1224 0.5930 0.049 Uiso 1 1 calc R . .
C1 C 0.4312(3) 0.1180(2) 0.5062(4) 0.0359(17) Uani 1 1 d . . .
H1A H 0.4727 0.1244 0.5435 0.043 Uiso 1 1 calc R . .
H1B H 0.4238 0.0864 0.5087 0.043 Uiso 1 1 calc R . .
C13 C 0.4965(3) 0.1080(2) 0.3850(4) 0.0288(16) Uani 1 1 d . . .
H13A H 0.5075 0.1226 0.3309 0.035 Uiso 1 1 calc R . .
H13B H 0.4842 0.0779 0.3687 0.035 Uiso 1 1 calc R . .
C14 C 0.5579(3) 0.10672(19) 0.4522(4) 0.0228(14) Uani 1 1 d . . .
C19 C 0.5807(3) 0.1446(2) 0.4968(4) 0.0262(15) Uani 1 1 d . . .
C18 C 0.6343(3) 0.1416(2) 0.5637(4) 0.0268(15) Uani 1 1 d . . .
C24 C 0.6557(3) 0.1807(2) 0.6242(4) 0.0278(16) Uani 1 1 d . . .
C26 C 0.6816(3) 0.2169(2) 0.5714(4) 0.0371(17) Uani 1 1 d . . .
H26A H 0.6948 0.2413 0.6107 0.056 Uiso 1 1 calc R . .
H26B H 0.6475 0.2264 0.5250 0.056 Uiso 1 1 calc R . .
H26C H 0.7191 0.2065 0.5442 0.056 Uiso 1 1 calc R . .
C27 C 0.5966(3) 0.1967(2) 0.6668(4) 0.0389(18) Uani 1 1 d . . .
H27A H 0.6096 0.2212 0.7061 0.058 Uiso 1 1 calc R . .
H27B H 0.5802 0.1732 0.7011 0.058 Uiso 1 1 calc R . .
H27C H 0.5624 0.2060 0.6205 0.058 Uiso 1 1 calc R . .
C25 C 0.7082(3) 0.1673(2) 0.6992(4) 0.0394(18) Uani 1 1 d . . .
H25A H 0.7479 0.1592 0.6742 0.059 Uiso 1 1 calc R . .
H25B H 0.6928 0.1425 0.7310 0.059 Uiso 1 1 calc R . .
H25C H 0.7176 0.1916 0.7401 0.059 Uiso 1 1 calc R . .
C17 C 0.6674(3) 0.1022(2) 0.5727(4) 0.0284(16) Uani 1 1 d . . .
H17 H 0.7053 0.1004 0.6145 0.034 Uiso 1 1 calc R . .
C16 C 0.6482(3) 0.0654(2) 0.5240(4) 0.0321(16) Uani 1 1 d . . .
C15 C 0.5921(3) 0.0684(2) 0.4653(4) 0.0276(16) Uani 1 1 d . . .
H15 H 0.5765 0.0435 0.4330 0.033 Uiso 1 1 calc R . .
C20 C 0.6901(3) 0.0238(2) 0.5376(4) 0.0391(18) Uani 1 1 d . . .
C22 C 0.7616(3) 0.0339(2) 0.5287(4) 0.0424(19) Uani 1 1 d . . .
H22A H 0.7881 0.0080 0.5431 0.064 Uiso 1 1 calc R . .
H22B H 0.7769 0.0573 0.5694 0.064 Uiso 1 1 calc R . .
H22C H 0.7655 0.0428 0.4678 0.064 Uiso 1 1 calc R . .
C23 C 0.6864(4) 0.0070(2) 0.6320(5) 0.059(2) Uani 1 1 d . . .
H23A H 0.6418 -0.0021 0.6375 0.089 Uiso 1 1 calc R . .
H23B H 0.6992 0.0301 0.6747 0.089 Uiso 1 1 calc R . .
H23C H 0.7159 -0.0177 0.6439 0.089 Uiso 1 1 calc R . .
C10 C 0.3796(3) 0.1130(2) 0.3571(4) 0.0363(18) Uani 1 1 d . . .
H10A H 0.3402 0.1246 0.3794 0.044 Uiso 1 1 calc R . .
H10B H 0.3788 0.0811 0.3627 0.044 Uiso 1 1 calc R . .
C9 C 0.3776(3) 0.1248(2) 0.2595(4) 0.0297(16) Uani 1 1 d . . .
H9A H 0.4061 0.1501 0.2534 0.036 Uiso 1 1 calc R . .
H9B H 0.3940 0.1002 0.2269 0.036 Uiso 1 1 calc R . .
C8 C 0.3046(3) 0.1686(2) 0.1528(4) 0.0290(16) Uani 1 1 d . . .
H8A H 0.2580 0.1738 0.1325 0.035 Uiso 1 1 calc R . .
H8B H 0.3254 0.1584 0.1016 0.035 Uiso 1 1 calc R . .
C7 C 0.3364(3) 0.2111(2) 0.1868(3) 0.0252(13) Uani 1 1 d . . .
H7A H 0.3842 0.2074 0.1944 0.030 Uiso 1 1 calc R . .
H7B H 0.3253 0.2339 0.1418 0.030 Uiso 1 1 calc R . .
C6 C 0.3154(3) 0.2257(2) 0.2734(4) 0.0270(16) Uani 1 1 d . . .
H6A H 0.2746 0.2424 0.2606 0.032 Uiso 1 1 calc R . .
H6B H 0.3055 0.1997 0.3074 0.032 Uiso 1 1 calc R . .
C12 C 0.2767(3) 0.0957(2) 0.1898(4) 0.0412(19) Uani 1 1 d . . .
H12A H 0.2321 0.1028 0.1647 0.062 Uiso 1 1 calc R . .
H12B H 0.2757 0.0755 0.2391 0.062 Uiso 1 1 calc R . .
H12C H 0.2996 0.0824 0.1441 0.062 Uiso 1 1 calc R . .
C28 C 0.3843(3) 0.2898(2) 0.2773(3) 0.0234(13) Uani 1 1 d . . .
H28A H 0.3454 0.3008 0.2397 0.028 Uiso 1 1 calc R . .
H28B H 0.4146 0.2786 0.2374 0.028 Uiso 1 1 calc R . .
C29 C 0.4168(3) 0.3276(2) 0.3293(4) 0.0280(16) Uani 1 1 d . . .
C34 C 0.4762(3) 0.32108(19) 0.3843(4) 0.0240(14) Uani 1 1 d . . .
C33 C 0.5056(3) 0.3583(2) 0.4272(4) 0.0275(15) Uani 1 1 d . . .
C39 C 0.5716(3) 0.3555(2) 0.4893(4) 0.0324(17) Uani 1 1 d . . .
C40 C 0.5930(3) 0.3986(2) 0.5302(4) 0.049(2) Uani 1 1 d . . .
H40A H 0.6325 0.3946 0.5719 0.074 Uiso 1 1 calc R . .
H40B H 0.5585 0.4104 0.5617 0.074 Uiso 1 1 calc R . .
H40C H 0.6019 0.4188 0.4835 0.074 Uiso 1 1 calc R . .
C42 C 0.5654(3) 0.3233(2) 0.5668(4) 0.0382(18) Uani 1 1 d . . .
H42A H 0.6061 0.3231 0.6071 0.057 Uiso 1 1 calc R . .
H42B H 0.5566 0.2941 0.5429 0.057 Uiso 1 1 calc R . .
H42C H 0.5296 0.3324 0.5990 0.057 Uiso 1 1 calc R . .
C41 C 0.6244(3) 0.3391(2) 0.4368(4) 0.0403(19) Uani 1 1 d . . .
H41A H 0.6294 0.3594 0.3886 0.061 Uiso 1 1 calc R . .
H41B H 0.6122 0.3106 0.4120 0.061 Uiso 1 1 calc R . .
H41C H 0.6655 0.3369 0.4757 0.061 Uiso 1 1 calc R . .
C32 C 0.4763(3) 0.3988(2) 0.4115(4) 0.0309(16) Uani 1 1 d . . .
H32 H 0.4968 0.4233 0.4405 0.037 Uiso 1 1 calc R . .
C31 C 0.4187(3) 0.4050(2) 0.3557(4) 0.0323(17) Uani 1 1 d . . .
C30 C 0.3899(3) 0.3680(2) 0.3157(4) 0.0267(15) Uani 1 1 d . . .
H30 H 0.3502 0.3709 0.2777 0.032 Uiso 1 1 calc R . .
C35 C 0.3885(4) 0.4499(2) 0.3341(5) 0.0424(19) Uani 1 1 d . . .
C37 C 0.3932(4) 0.4600(3) 0.2373(5) 0.061(2) Uani 1 1 d . . .
H37A H 0.3690 0.4382 0.1998 0.091 Uiso 1 1 calc R . .
H37B H 0.4389 0.4596 0.2268 0.091 Uiso 1 1 calc R . .
H37C H 0.3748 0.4887 0.2228 0.091 Uiso 1 1 calc R . .
C36 C 0.4237(4) 0.4855(2) 0.3904(5) 0.069(3) Uani 1 1 d . . .
H36A H 0.4039 0.5135 0.3735 0.104 Uiso 1 1 calc R . .
H36B H 0.4696 0.4859 0.3810 0.104 Uiso 1 1 calc R . .
H36C H 0.4203 0.4799 0.4530 0.104 Uiso 1 1 calc R . .
C38 C 0.3173(4) 0.4506(3) 0.3495(5) 0.063(2) Uani 1 1 d . . .
H38A H 0.3141 0.4465 0.4127 0.095 Uiso 1 1 calc R . .
H38B H 0.2940 0.4272 0.3157 0.095 Uiso 1 1 calc R . .
H38C H 0.2980 0.4785 0.3302 0.095 Uiso 1 1 calc R . .
C43 C 0.6787(5) 0.3724(3) 0.9511(6) 0.091(3) Uani 1 1 d . . .
H43A H 0.6567 0.3633 1.0022 0.109 Uiso 1 1 calc R . .
H43B H 0.7184 0.3886 0.9740 0.109 Uiso 1 1 calc R . .
C44 C 0.6372(6) 0.3996(4) 0.8961(7) 0.135(5) Uani 1 1 d . . .
H44A H 0.6603 0.4261 0.8813 0.162 Uiso 1 1 calc R . .
H44B H 0.5990 0.4079 0.9254 0.162 Uiso 1 1 calc R . .
C45 C 0.6169(5) 0.3736(4) 0.8153(6) 0.104(4) Uani 1 1 d . . .
H45A H 0.5733 0.3608 0.8173 0.125 Uiso 1 1 calc R . .
H45B H 0.6159 0.3917 0.7615 0.125 Uiso 1 1 calc R . .
C46 C 0.6669(4) 0.3397(3) 0.8170(5) 0.071(3) Uani 1 1 d . . .
H46A H 0.6469 0.3119 0.7957 0.085 Uiso 1 1 calc R . .
H46B H 0.6999 0.3478 0.7781 0.085 Uiso 1 1 calc R . .
C47 C 0.5474(7) 0.0664(5) 0.7187(10) 0.162(6) Uani 1 1 d U . .
H47A H 0.5872 0.0652 0.7619 0.194 Uiso 1 1 calc R . .
H47B H 0.5589 0.0773 0.6616 0.194 Uiso 1 1 calc R . .
O5 O 0.5000 0.0926(6) 0.7500 0.212(7) Uani 1 2 d SU . .
C48 C 0.5172(8) 0.0252(5) 0.7083(10) 0.185(7) Uani 1 1 d U . .
H48A H 0.5493 0.0015 0.7088 0.222 Uiso 1 1 calc R . .
H48B H 0.4860 0.0235 0.6537 0.222 Uiso 1 1 calc 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 O3 2.1379(11) . ?
Sm1 O2 2.201(4) . ?
Sm1 O1 2.222(4) . ?
Sm1 N3 2.649(4) . ?
Sm1 N1 2.730(5) . ?
Sm1 N2 2.779(5) . ?
O1 C19 1.333(7) . ?
C21 C20 1.506(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O2 C34 1.323(7) . ?
O3 Sm1 2.1379(11) 2_655 ?
N3 C5 1.486(7) . ?
N3 C28 1.491(7) . ?
N3 C6 1.503(7) . ?
N2 C4 1.474(7) . ?
N2 C11 1.490(8) . ?
N2 C3 1.500(8) . ?
N1 C10 1.491(7) . ?
N1 C1 1.492(7) . ?
N1 C13 1.495(7) . ?
N4 C12 1.459(7) . ?
N4 C8 1.465(7) . ?
N4 C9 1.475(7) . ?
O4 C46 1.406(9) . ?
O4 C43 1.411(10) . ?
C5 C4 1.517(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C3 C2 1.518(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2 C1 1.518(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C13 C14 1.533(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.381(8) . ?
C14 C19 1.405(8) . ?
C19 C18 1.415(7) . ?
C18 C17 1.398(8) . ?
C18 C24 1.550(8) . ?
C24 C26 1.515(8) . ?
C24 C25 1.535(7) . ?
C24 C27 1.537(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C17 C16 1.388(8) . ?
C17 H17 0.9500 . ?
C16 C15 1.379(8) . ?
C16 C20 1.551(9) . ?
C15 H15 0.9500 . ?
C20 C22 1.538(9) . ?
C20 C23 1.540(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C10 C9 1.525(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 C7 1.528(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 C6 1.508(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C28 C29 1.523(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.372(8) . ?
C29 C34 1.416(8) . ?
C34 C33 1.423(8) . ?
C33 C32 1.397(8) . ?
C33 C39 1.567(8) . ?
C39 C40 1.515(9) . ?
C39 C41 1.520(9) . ?
C39 C42 1.560(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C32 C31 1.391(8) . ?
C32 H32 0.9500 . ?
C31 C30 1.394(8) . ?
C31 C35 1.541(9) . ?
C30 H30 0.9500 . ?
C35 C38 1.523(10) . ?
C35 C37 1.523(9) . ?
C35 C36 1.525(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C43 C44 1.402(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.485(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.474(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O5 1.401(14) . ?
C47 C48 1.421(17) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
O5 C47 1.401(14) 2_656 ?
C48 C48 1.53(2) 2_656 ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?

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
O3 Sm1 O2 101.81(17) . . ?
O3 Sm1 O1 107.37(13) . . ?
O2 Sm1 O1 101.58(13) . . ?
O3 Sm1 N3 97.51(12) . . ?
O2 Sm1 N3 76.34(14) . . ?
O1 Sm1 N3 154.83(14) . . ?
O3 Sm1 N1 95.62(18) . . ?
O2 Sm1 N1 162.45(14) . . ?
O1 Sm1 N1 70.87(14) . . ?
N3 Sm1 N1 103.55(15) . . ?
O3 Sm1 N2 159.06(10) . . ?
O2 Sm1 N2 89.15(15) . . ?
O1 Sm1 N2 87.47(14) . . ?
N3 Sm1 N2 67.51(14) . . ?
N1 Sm1 N2 74.95(16) . . ?
C19 O1 Sm1 142.7(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C34 O2 Sm1 142.8(4) . . ?
Sm1 O3 Sm1 157.8(3) . 2_655 ?
C5 N3 C28 112.1(5) . . ?
C5 N3 C6 108.2(4) . . ?
C28 N3 C6 109.0(4) . . ?
C5 N3 Sm1 111.6(3) . . ?
C28 N3 Sm1 102.5(3) . . ?
C6 N3 Sm1 113.5(3) . . ?
C4 N2 C11 108.6(5) . . ?
C4 N2 C3 109.4(5) . . ?
C11 N2 C3 104.1(5) . . ?
C4 N2 Sm1 108.5(3) . . ?
C11 N2 Sm1 103.1(4) . . ?
C3 N2 Sm1 122.3(4) . . ?
C10 N1 C1 106.7(5) . . ?
C10 N1 C13 107.8(5) . . ?
C1 N1 C13 109.5(5) . . ?
C10 N1 Sm1 116.9(4) . . ?
C1 N1 Sm1 118.3(4) . . ?
C13 N1 Sm1 96.7(4) . . ?
C12 N4 C8 111.0(4) . . ?
C12 N4 C9 109.8(5) . . ?
C8 N4 C9 115.2(5) . . ?
C46 O4 C43 107.1(7) . . ?
N3 C5 C4 112.9(5) . . ?
N3 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
N3 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N2 C4 C5 113.2(5) . . ?
N2 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C3 C2 115.3(5) . . ?
N2 C3 H3A 108.4 . . ?
C2 C3 H3A 108.4 . . ?
N2 C3 H3B 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C3 C2 C1 113.7(6) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N1 C1 C2 115.2(5) . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
N1 C13 C14 117.1(5) . . ?
N1 C13 H13A 108.0 . . ?
C14 C13 H13A 108.0 . . ?
N1 C13 H13B 108.0 . . ?
C14 C13 H13B 108.0 . . ?
H13A C13 H13B 107.3 . . ?
C15 C14 C19 120.5(5) . . ?
C15 C14 C13 119.3(5) . . ?
C19 C14 C13 120.2(5) . . ?
O1 C19 C14 119.3(5) . . ?
O1 C19 C18 121.9(6) . . ?
C14 C19 C18 118.8(6) . . ?
C17 C18 C19 117.4(6) . . ?
C17 C18 C24 121.4(5) . . ?
C19 C18 C24 121.3(6) . . ?
C26 C24 C25 109.2(5) . . ?
C26 C24 C27 109.8(5) . . ?
C25 C24 C27 107.6(5) . . ?
C26 C24 C18 110.7(5) . . ?
C25 C24 C18 110.9(5) . . ?
C27 C24 C18 108.6(5) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C17 C18 123.8(5) . . ?
C16 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C15 C16 C17 117.0(6) . . ?
C15 C16 C20 123.8(6) . . ?
C17 C16 C20 119.2(5) . . ?
C16 C15 C14 121.9(6) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C21 C20 C22 108.7(6) . . ?
C21 C20 C23 109.4(6) . . ?
C22 C20 C23 108.0(5) . . ?
C21 C20 C16 111.9(5) . . ?
C22 C20 C16 110.5(5) . . ?
C23 C20 C16 108.2(6) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C10 C9 113.2(5) . . ?
N1 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N4 C9 C10 110.2(5) . . ?
N4 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N4 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N4 C8 C7 111.6(4) . . ?
N4 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
N4 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C6 C7 C8 113.2(5) . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
N3 C6 C7 115.5(5) . . ?
N3 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
N3 C6 H6B 108.4 . . ?
C7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C28 C29 116.2(4) . . ?
N3 C28 H28A 108.2 . . ?
C29 C28 H28A 108.2 . . ?
N3 C28 H28B 108.2 . . ?
C29 C28 H28B 108.2 . . ?
H28A C28 H28B 107.4 . . ?
C30 C29 C34 121.8(6) . . ?
C30 C29 C28 118.4(5) . . ?
C34 C29 C28 119.6(5) . . ?
O2 C34 C29 119.8(5) . . ?
O2 C34 C33 123.5(6) . . ?
C29 C34 C33 116.6(6) . . ?
C32 C33 C34 119.5(6) . . ?
C32 C33 C39 118.9(5) . . ?
C34 C33 C39 121.6(6) . . ?
C40 C39 C41 108.4(6) . . ?
C40 C39 C42 107.3(5) . . ?
C41 C39 C42 108.6(5) . . ?
C40 C39 C33 112.8(5) . . ?
C41 C39 C33 109.4(5) . . ?
C42 C39 C33 110.2(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C31 C32 C33 123.4(6) . . ?
C31 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C32 C31 C30 116.3(6) . . ?
C32 C31 C35 123.4(6) . . ?
C30 C31 C35 120.2(5) . . ?
C29 C30 C31 122.3(6) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C38 C35 C37 109.0(6) . . ?
C38 C35 C36 108.0(6) . . ?
C37 C35 C36 108.2(7) . . ?
C38 C35 C31 110.9(6) . . ?
C37 C35 C31 108.6(6) . . ?
C36 C35 C31 112.0(6) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C43 O4 111.3(8) . . ?
C44 C43 H43A 109.4 . . ?
O4 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
O4 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 C45 105.2(10) . . ?
C43 C44 H44A 110.7 . . ?
C45 C44 H44A 110.7 . . ?
C43 C44 H44B 110.7 . . ?
C45 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
C46 C45 C44 104.1(8) . . ?
C46 C45 H45A 110.9 . . ?
C44 C45 H45A 110.9 . . ?
C46 C45 H45B 110.9 . . ?
C44 C45 H45B 110.9 . . ?
H45A C45 H45B 109.0 . . ?
O4 C46 C45 107.5(7) . . ?
O4 C46 H46A 110.2 . . ?
C45 C46 H46A 110.2 . . ?
O4 C46 H46B 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
O5 C47 C48 103.8(14) . . ?
O5 C47 H47A 111.0 . . ?
C48 C47 H47A 111.1 . . ?
O5 C47 H47B 111.0 . . ?
C48 C47 H47B 110.9 . . ?
H47A C47 H47B 109.0 . . ?
C47 O5 C47 109.4(19) . 2_656 ?
C47 C48 C48 98.7(10) . 2_656 ?
C47 C48 H48A 111.9 . . ?
C48 C48 H48A 111.9 2_656 . ?
C47 C48 H48B 112.2 . . ?
C48 C48 H48B 112.2 2_656 . ?
H48A C48 H48B 109.7 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.123
####################################################################### 
# 
# 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_Complex4
_database_code_depnum_ccdc_archive 'CCDC 1438775'
_audit_update_record             
;
2015-11-24 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H150 N8 O4 S Sm2'
_chemical_formula_weight         1740.94

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'
S S 0.1246 0.1234 '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   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, -z-1/2'

_cell_length_a                   15.8177(3)
_cell_length_b                   37.3695(8)
_cell_length_c                   18.0889(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.1330(10)
_cell_angle_gamma                90.00
_cell_volume                     9680.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.11

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3672
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_T_max  0.9052
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            68171
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         25.03
_reflns_number_total             16883
_reflns_number_gt                11960
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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_diff_density_max given = 5.285
Test value = 4.650

DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75
The relevant atom site should be identified. 

 Highest peak    5.29  at  0.2204  0.1066  0.1311  [  0.98 A from SM2 ]
 Deepest hole   -1.63  at  0.2114  0.0769  0.1898  [  0.61 A from SM2 ]

;

_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)+(0.0807P)²+3.4101P] 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         16883
_refine_ls_number_parameters     960
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1507
_refine_ls_wR_factor_gt          0.1387
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.003

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 0.17414(2) 0.201407(8) -0.015178(18) 0.02398(10) Uani 1 1 d . . .
Sm2 Sm 0.21175(2) 0.089394(8) 0.167980(19) 0.02715(11) Uani 1 1 d . . .
S1 S 0.19527(12) 0.14676(4) 0.07944(10) 0.0363(4) Uani 1 1 d . . .
O1 O 0.0636(3) 0.18131(12) -0.1267(2) 0.0311(10) Uani 1 1 d . . .
O2 O 0.2980(3) 0.19300(11) -0.0354(2) 0.0282(10) Uani 1 1 d . . .
O3 O 0.2019(3) 0.10936(12) 0.2763(2) 0.0315(10) Uani 1 1 d . . .
O4 O 0.3603(3) 0.08006(11) 0.2108(3) 0.0331(10) Uani 1 1 d . . .
N1 N 0.0049(3) 0.22763(12) -0.0249(3) 0.0259(12) Uani 1 1 d . . .
N2 N 0.1596(4) 0.26693(14) -0.0815(3) 0.0363(13) Uani 1 1 d . . .
N3 N 0.3034(3) 0.24532(14) 0.0888(3) 0.0297(12) Uani 1 1 d . . .
N4 N 0.1194(4) 0.24702(15) 0.1967(3) 0.0414(15) Uani 1 1 d . . .
N5 N 0.0174(3) 0.09367(14) 0.1242(3) 0.0302(12) Uani 1 1 d . . .
N6 N 0.1539(4) 0.05443(13) 0.0274(3) 0.0301(12) Uani 1 1 d . . .
N7 N 0.2388(4) 0.01840(14) 0.1926(3) 0.0311(12) Uani 1 1 d . . .
N8 N -0.0080(4) 0.01704(15) 0.2238(3) 0.0388(14) Uani 1 1 d . . .
C1 C -0.0465(5) 0.25173(17) -0.0941(4) 0.0420(18) Uani 1 1 d . . .
H1A H -0.1075 0.2574 -0.0939 0.050 Uiso 1 1 calc R . .
H1B H -0.0592 0.2387 -0.1454 0.050 Uiso 1 1 calc R . .
C2 C 0.0023(5) 0.2868(2) -0.0951(5) 0.0466(19) Uani 1 1 d . . .
H2A H -0.0455 0.3049 -0.1259 0.056 Uiso 1 1 calc R . .
H2B H 0.0360 0.2955 -0.0384 0.056 Uiso 1 1 calc R . .
C3 C 0.0671(6) 0.2837(2) -0.1309(5) 0.065(3) Uani 1 1 d . . .
H3A H 0.0785 0.3081 -0.1463 0.078 Uiso 1 1 calc R . .
H3B H 0.0364 0.2699 -0.1821 0.078 Uiso 1 1 calc R . .
C4 C 0.2136(6) 0.2926(2) -0.0168(6) 0.061(2) Uani 1 1 d . . .
H4A H 0.1762 0.2993 0.0133 0.073 Uiso 1 1 calc R . .
H4B H 0.2238 0.3146 -0.0425 0.073 Uiso 1 1 calc R . .
C5 C 0.3108(4) 0.27806(17) 0.0459(4) 0.0366(16) Uani 1 1 d . . .
H5A H 0.3499 0.2728 0.0166 0.044 Uiso 1 1 calc R . .
H5B H 0.3427 0.2969 0.0868 0.044 Uiso 1 1 calc R . .
C6 C 0.2820(5) 0.25653(19) 0.1582(4) 0.0403(17) Uani 1 1 d . . .
H6A H 0.3314 0.2731 0.1938 0.048 Uiso 1 1 calc R . .
H6B H 0.2222 0.2698 0.1363 0.048 Uiso 1 1 calc R . .
C7 C 0.2753(5) 0.2260(2) 0.2086(4) 0.0434(18) Uani 1 1 d . . .
H7A H 0.3386 0.2202 0.2505 0.052 Uiso 1 1 calc R . .
H7B H 0.2515 0.2048 0.1731 0.052 Uiso 1 1 calc R . .
C8 C 0.2099(5) 0.2338(2) 0.2519(4) 0.0453(18) Uani 1 1 d . . .
H8A H 0.2019 0.2116 0.2779 0.054 Uiso 1 1 calc R . .
H8B H 0.2403 0.2517 0.2956 0.054 Uiso 1 1 calc R . .
C9 C 0.0661(5) 0.22286(19) 0.1291(4) 0.0417(17) Uani 1 1 d . . .
H9A H 0.0231 0.2083 0.1436 0.050 Uiso 1 1 calc R . .
H9B H 0.1094 0.2064 0.1194 0.050 Uiso 1 1 calc R . .
C10 C 0.0094(5) 0.24448(18) 0.0506(4) 0.0371(16) Uani 1 1 d . . .
H10A H -0.0550 0.2477 0.0454 0.045 Uiso 1 1 calc R . .
H10B H 0.0377 0.2685 0.0560 0.045 Uiso 1 1 calc R . .
C11 C 0.1989(8) 0.2617(2) -0.1406(6) 0.084(3) Uani 1 1 d . . .
H11A H 0.1541 0.2487 -0.1881 0.127 Uiso 1 1 calc R . .
H11B H 0.2569 0.2479 -0.1152 0.127 Uiso 1 1 calc R . .
H11C H 0.2122 0.2850 -0.1581 0.127 Uiso 1 1 calc R . .
C12 C 0.0631(5) 0.2548(2) 0.2423(5) 0.063(2) Uani 1 1 d . . .
H12A H 0.0505 0.2324 0.2643 0.094 Uiso 1 1 calc R . .
H12B H 0.0039 0.2658 0.2056 0.094 Uiso 1 1 calc R . .
H12C H 0.0976 0.2712 0.2874 0.094 Uiso 1 1 calc R . .
C13 C -0.0459(4) 0.19328(16) -0.0377(4) 0.0293(14) Uani 1 1 d . . .
H13A H -0.1002 0.1971 -0.0248 0.035 Uiso 1 1 calc R . .
H13B H -0.0042 0.1759 0.0027 0.035 Uiso 1 1 calc R . .
C14 C -0.0819(4) 0.17573(16) -0.1225(4) 0.0305(15) Uani 1 1 d . . .
C15 C -0.1743(4) 0.16379(17) -0.1577(4) 0.0339(15) Uani 1 1 d . . .
H15 H -0.2135 0.1690 -0.1313 0.041 Uiso 1 1 calc R . .
C16 C -0.2104(4) 0.14459(18) -0.2299(4) 0.0352(16) Uani 1 1 d . . .
C17 C -0.1502(4) 0.13797(17) -0.2656(4) 0.0346(16) Uani 1 1 d . . .
H17 H -0.1738 0.1248 -0.3152 0.041 Uiso 1 1 calc R . .
C18 C -0.0574(4) 0.14920(17) -0.2344(4) 0.0278(14) Uani 1 1 d . . .
C19 C -0.0229(4) 0.16884(16) -0.1599(3) 0.0254(14) Uani 1 1 d . . .
C20 C -0.3112(4) 0.13081(19) -0.2693(5) 0.0452(19) Uani 1 1 d . . .
C21 C 0.0060(4) 0.13916(17) -0.2754(4) 0.0320(15) Uani 1 1 d . . .
C22 C -0.3629(6) 0.1502(3) -0.3525(7) 0.100(4) Uani 1 1 d . . .
H22A H -0.4241 0.1390 -0.3828 0.151 Uiso 1 1 calc R . .
H22B H -0.3260 0.1482 -0.3842 0.151 Uiso 1 1 calc R . .
H22C H -0.3712 0.1755 -0.3429 0.151 Uiso 1 1 calc R . .
C23 C -0.3155(6) 0.0920(2) -0.2904(7) 0.083(3) Uani 1 1 d . . .
H23A H -0.2912 0.0777 -0.2402 0.125 Uiso 1 1 calc R . .
H23B H -0.2777 0.0875 -0.3206 0.125 Uiso 1 1 calc R . .
H23C H -0.3804 0.0852 -0.3243 0.125 Uiso 1 1 calc R . .
C24 C -0.3624(7) 0.1395(5) -0.2234(9) 0.158(8) Uani 1 1 d . . .
H24A H -0.4276 0.1321 -0.2537 0.237 Uiso 1 1 calc R . .
H24B H -0.3599 0.1654 -0.2141 0.237 Uiso 1 1 calc R . .
H24C H -0.3351 0.1271 -0.1707 0.237 Uiso 1 1 calc R . .
C25 C 0.0868(5) 0.1158(2) -0.2164(4) 0.0427(18) Uani 1 1 d . . .
H25A H 0.1258 0.1300 -0.1684 0.064 Uiso 1 1 calc R . .
H25B H 0.1246 0.1075 -0.2441 0.064 Uiso 1 1 calc R . .
H25C H 0.0613 0.0952 -0.1993 0.064 Uiso 1 1 calc R . .
C26 C 0.0468(5) 0.17280(19) -0.2970(4) 0.0371(16) Uani 1 1 d . . .
H26A H -0.0041 0.1872 -0.3367 0.056 Uiso 1 1 calc R . .
H26B H 0.0897 0.1657 -0.3206 0.056 Uiso 1 1 calc R . .
H26C H 0.0805 0.1869 -0.2475 0.056 Uiso 1 1 calc R . .
C27 C -0.0444(5) 0.1178(2) -0.3543(4) 0.0426(18) Uani 1 1 d . . .
H27A H -0.0694 0.0957 -0.3423 0.064 Uiso 1 1 calc R . .
H27B H -0.0003 0.1119 -0.3775 0.064 Uiso 1 1 calc R . .
H27C H -0.0957 0.1321 -0.3935 0.064 Uiso 1 1 calc R . .
C28 C 0.3937(4) 0.22489(19) 0.1206(4) 0.0360(16) Uani 1 1 d . . .
H28A H 0.3830 0.2016 0.1412 0.043 Uiso 1 1 calc R . .
H28B H 0.4396 0.2382 0.1680 0.043 Uiso 1 1 calc R . .
C29 C 0.4380(4) 0.21756(17) 0.0630(3) 0.0286(14) Uani 1 1 d . . .
C30 C 0.5316(4) 0.22572(17) 0.0880(4) 0.0322(15) Uani 1 1 d . . .
H30 H 0.5635 0.2384 0.1376 0.039 Uiso 1 1 calc R . .
C31 C 0.5808(4) 0.21588(18) 0.0426(4) 0.0316(15) Uani 1 1 d . . .
C32 C 0.5307(4) 0.19643(17) -0.0276(4) 0.0321(15) Uani 1 1 d . . .
H32 H 0.5632 0.1887 -0.0585 0.038 Uiso 1 1 calc R . .
C33 C 0.4368(4) 0.18721(17) -0.0570(4) 0.0287(14) Uani 1 1 d . . .
C34 C 0.3887(4) 0.19909(16) -0.0108(4) 0.0278(14) Uani 1 1 d . . .
C35 C 0.6848(4) 0.2241(2) 0.0690(4) 0.0411(18) Uani 1 1 d . . .
C36 C 0.3877(4) 0.16498(18) -0.1347(4) 0.0339(15) Uani 1 1 d . . .
C37 C 0.7240(5) 0.2486(3) 0.1435(5) 0.070(3) Uani 1 1 d . . .
H37A H 0.7257 0.2358 0.1913 0.105 Uiso 1 1 calc R . .
H37B H 0.6842 0.2698 0.1335 0.105 Uiso 1 1 calc R . .
H37C H 0.7874 0.2560 0.1536 0.105 Uiso 1 1 calc R . .
C38 C 0.7388(5) 0.1893(3) 0.0872(6) 0.071(3) Uani 1 1 d . . .
H38A H 0.8044 0.1942 0.1000 0.106 Uiso 1 1 calc R . .
H38B H 0.7124 0.1736 0.0394 0.106 Uiso 1 1 calc R . .
H38C H 0.7346 0.1775 0.1340 0.106 Uiso 1 1 calc R . .
C39 C 0.6983(5) 0.2428(3) -0.0015(5) 0.062(2) Uani 1 1 d . . .
H39A H 0.6615 0.2649 -0.0164 0.092 Uiso 1 1 calc R . .
H39B H 0.6774 0.2268 -0.0489 0.092 Uiso 1 1 calc R . .
H39C H 0.7645 0.2485 0.0160 0.092 Uiso 1 1 calc R . .
C40 C 0.3534(5) 0.12957(19) -0.1122(5) 0.050(2) Uani 1 1 d . . .
H40A H 0.4071 0.1162 -0.0730 0.074 Uiso 1 1 calc R . .
H40B H 0.3213 0.1152 -0.1616 0.074 Uiso 1 1 calc R . .
H40C H 0.3103 0.1349 -0.0876 0.074 Uiso 1 1 calc R . .
C41 C 0.3057(5) 0.1851(2) -0.1980(4) 0.0409(17) Uani 1 1 d . . .
H41A H 0.2597 0.1900 -0.1762 0.061 Uiso 1 1 calc R . .
H41B H 0.2767 0.1705 -0.2475 0.061 Uiso 1 1 calc R . .
H41C H 0.3276 0.2077 -0.2111 0.061 Uiso 1 1 calc R . .
C42 C 0.4532(5) 0.1550(2) -0.1744(5) 0.0476(19) Uani 1 1 d . . .
H42A H 0.4799 0.1769 -0.1858 0.071 Uiso 1 1 calc R . .
H42B H 0.4179 0.1422 -0.2255 0.071 Uiso 1 1 calc R . .
H42C H 0.5036 0.1397 -0.1372 0.071 Uiso 1 1 calc R . .
C43 C -0.0233(5) 0.09866(17) 0.0347(4) 0.0330(15) Uani 1 1 d . . .
H43A H 0.0100 0.1186 0.0223 0.040 Uiso 1 1 calc R . .
H43B H -0.0893 0.1060 0.0159 0.040 Uiso 1 1 calc R . .
C44 C -0.0196(5) 0.06570(18) -0.0147(4) 0.0370(16) Uani 1 1 d . . .
H44A H -0.0171 0.0440 0.0175 0.044 Uiso 1 1 calc R . .
H44B H -0.0783 0.0647 -0.0653 0.044 Uiso 1 1 calc R . .
C45 C 0.0613(5) 0.06475(19) -0.0376(4) 0.0390(17) Uani 1 1 d . . .
H45A H 0.0456 0.0478 -0.0836 0.047 Uiso 1 1 calc R . .
H45B H 0.0674 0.0888 -0.0579 0.047 Uiso 1 1 calc R . .
C46 C 0.1549(5) 0.01563(16) 0.0422(4) 0.0369(16) Uani 1 1 d . . .
H46A H 0.1550 0.0028 -0.0056 0.044 Uiso 1 1 calc R . .
H46B H 0.0970 0.0090 0.0472 0.044 Uiso 1 1 calc R . .
C47 C 0.2385(4) 0.00338(17) 0.1185(4) 0.0321(15) Uani 1 1 d . . .
H47A H 0.2378 -0.0231 0.1217 0.039 Uiso 1 1 calc R . .
H47B H 0.2966 0.0105 0.1144 0.039 Uiso 1 1 calc R . .
C48 C 0.1668(5) 0.00042(18) 0.2119(4) 0.0394(17) Uani 1 1 d . . .
H48A H 0.1047 0.0055 0.1672 0.047 Uiso 1 1 calc R . .
H48B H 0.1769 -0.0257 0.2127 0.047 Uiso 1 1 calc R . .
C49 C 0.1649(5) 0.0107(2) 0.2893(4) 0.0422(18) Uani 1 1 d . . .
H49A H 0.1754 0.0368 0.2972 0.051 Uiso 1 1 calc R . .
H49B H 0.2166 -0.0015 0.3347 0.051 Uiso 1 1 calc R . .
C50 C 0.0719(5) 0.0012(2) 0.2927(5) 0.0453(18) Uani 1 1 d . . .
H50A H 0.0647 -0.0252 0.2914 0.054 Uiso 1 1 calc R . .
H50B H 0.0729 0.0100 0.3447 0.054 Uiso 1 1 calc R . .
C51 C -0.0095(5) 0.05615(18) 0.2293(4) 0.0402(17) Uani 1 1 d . . .
H51A H 0.0549 0.0650 0.2609 0.048 Uiso 1 1 calc R . .
H51B H -0.0472 0.0631 0.2588 0.048 Uiso 1 1 calc R . .
C52 C -0.0508(5) 0.0736(2) 0.1443(4) 0.0413(17) Uani 1 1 d . . .
H52A H -0.0792 0.0547 0.1027 0.050 Uiso 1 1 calc R . .
H52B H -0.1013 0.0901 0.1406 0.050 Uiso 1 1 calc R . .
C53 C 0.2274(5) 0.0633(2) -0.0009(4) 0.0437(18) Uani 1 1 d . . .
H53A H 0.2135 0.0511 -0.0527 0.066 Uiso 1 1 calc R . .
H53B H 0.2884 0.0554 0.0401 0.066 Uiso 1 1 calc R . .
H53C H 0.2287 0.0892 -0.0085 0.066 Uiso 1 1 calc R . .
C54 C -0.0962(5) 0.0014(2) 0.2164(5) 0.0483(19) Uani 1 1 d . . .
H54A H -0.0955 -0.0245 0.2078 0.072 Uiso 1 1 calc R . .
H54B H -0.1482 0.0122 0.1699 0.072 Uiso 1 1 calc R . .
H54C H -0.1038 0.0060 0.2666 0.072 Uiso 1 1 calc R . .
C55 C 0.0247(4) 0.13052(16) 0.1592(4) 0.0289(14) Uani 1 1 d . . .
H55A H -0.0372 0.1421 0.1309 0.035 Uiso 1 1 calc R . .
H55B H 0.0689 0.1443 0.1446 0.035 Uiso 1 1 calc R . .
C56 C 0.0546(4) 0.13489(16) 0.2492(4) 0.0276(14) Uani 1 1 d . . .
C57 C -0.0057(4) 0.14968(16) 0.2782(4) 0.0294(14) Uani 1 1 d . . .
H57 H -0.0677 0.1552 0.2406 0.035 Uiso 1 1 calc R . .
C58 C 0.0211(4) 0.15660(18) 0.3594(4) 0.0336(15) Uani 1 1 d . . .
C59 C 0.1138(5) 0.14868(17) 0.4127(4) 0.0358(16) Uani 1 1 d . . .
H59 H 0.1337 0.1539 0.4690 0.043 Uiso 1 1 calc R . .
C60 C 0.1772(4) 0.13408(16) 0.3890(4) 0.0276(14) Uani 1 1 d . . .
C61 C 0.1473(4) 0.12545(16) 0.3053(4) 0.0275(14) Uani 1 1 d . . .
C62 C -0.0480(5) 0.1732(2) 0.3905(4) 0.0427(18) Uani 1 1 d . . .
C63 C 0.2788(4) 0.12679(19) 0.4498(4) 0.0367(16) Uani 1 1 d . . .
C64 C -0.1371(5) 0.1506(2) 0.3567(6) 0.062(2) Uani 1 1 d . . .
H64A H -0.1229 0.1264 0.3797 0.093 Uiso 1 1 calc R . .
H64B H -0.1616 0.1493 0.2971 0.093 Uiso 1 1 calc R . .
H64C H -0.1839 0.1616 0.3717 0.093 Uiso 1 1 calc R . .
C65 C -0.0088(6) 0.1741(3) 0.4820(5) 0.071(3) Uani 1 1 d . . .
H65A H -0.0554 0.1841 0.4985 0.106 Uiso 1 1 calc R . .
H65B H 0.0475 0.1889 0.5037 0.106 Uiso 1 1 calc R . .
H65C H 0.0069 0.1497 0.5034 0.106 Uiso 1 1 calc R . .
C66 C -0.0691(6) 0.2122(2) 0.3580(5) 0.055(2) Uani 1 1 d . . .
H66A H -0.1181 0.2223 0.3715 0.082 Uiso 1 1 calc R . .
H66B H -0.0904 0.2122 0.2987 0.082 Uiso 1 1 calc R . .
H66C H -0.0124 0.2266 0.3835 0.082 Uiso 1 1 calc R . .
C67 C 0.3462(5) 0.1475(2) 0.4246(5) 0.057(2) Uani 1 1 d . . .
H67A H 0.3438 0.1376 0.3737 0.085 Uiso 1 1 calc R . .
H67B H 0.4098 0.1455 0.4677 0.085 Uiso 1 1 calc R . .
H67C H 0.3279 0.1728 0.4164 0.085 Uiso 1 1 calc R . .
C68 C 0.3019(5) 0.0865(2) 0.4542(4) 0.0475(19) Uani 1 1 d . . .
H68A H 0.2597 0.0732 0.4712 0.071 Uiso 1 1 calc R . .
H68B H 0.3666 0.0827 0.4940 0.071 Uiso 1 1 calc R . .
H68C H 0.2940 0.0781 0.4004 0.071 Uiso 1 1 calc R . .
C69 C 0.2974(5) 0.1384(2) 0.5380(4) 0.053(2) Uani 1 1 d . . .
H69A H 0.2820 0.1638 0.5381 0.080 Uiso 1 1 calc R . .
H69B H 0.3634 0.1346 0.5745 0.080 Uiso 1 1 calc R . .
H69C H 0.2585 0.1241 0.5569 0.080 Uiso 1 1 calc R . .
C70 C 0.3325(4) 0.01280(18) 0.2643(4) 0.0342(16) Uani 1 1 d . . .
H70A H 0.3342 0.0274 0.3105 0.041 Uiso 1 1 calc R . .
H70B H 0.3370 -0.0126 0.2811 0.041 Uiso 1 1 calc R . .
C71 C 0.4177(4) 0.02181(17) 0.2505(4) 0.0301(14) Uani 1 1 d . . .
C72 C 0.4858(4) -0.00359(17) 0.2656(4) 0.0317(15) Uani 1 1 d . . .
H72 H 0.4745 -0.0272 0.2788 0.038 Uiso 1 1 calc R . .
C73 C 0.5699(5) 0.00363(17) 0.2627(4) 0.0330(15) Uani 1 1 d . . .
C74 C 0.5821(4) 0.03873(16) 0.2414(4) 0.0273(14) Uani 1 1 d . . .
H74 H 0.6394 0.0446 0.2390 0.033 Uiso 1 1 calc R . .
C75 C 0.5143(4) 0.06563(15) 0.2233(4) 0.0288(14) Uani 1 1 d . . .
C76 C 0.4294(4) 0.05668(17) 0.2274(4) 0.0278(14) Uani 1 1 d . . .
C77 C 0.6486(5) -0.0237(2) 0.2825(4) 0.0448(18) Uani 1 1 d . . .
C78 C 0.5311(5) 0.10352(18) 0.1990(5) 0.0412(17) Uani 1 1 d . . .
C79 C 0.6748(6) -0.0282(2) 0.2104(6) 0.063(2) Uani 1 1 d . . .
H79A H 0.6222 -0.0389 0.1641 0.094 Uiso 1 1 calc R . .
H79B H 0.7295 -0.0438 0.2266 0.094 Uiso 1 1 calc R . .
H79C H 0.6893 -0.0047 0.1945 0.094 Uiso 1 1 calc R . .
C80 C 0.7361(6) -0.0113(3) 0.3574(6) 0.082(3) Uani 1 1 d . . .
H80A H 0.7877 -0.0278 0.3668 0.123 Uiso 1 1 calc R . .
H80B H 0.7227 -0.0109 0.4056 0.123 Uiso 1 1 calc R . .
H80C H 0.7534 0.0128 0.3475 0.123 Uiso 1 1 calc R . .
C81 C 0.6201(6) -0.0609(2) 0.2994(7) 0.078(3) Uani 1 1 d . . .
H81A H 0.5642 -0.0689 0.2521 0.116 Uiso 1 1 calc R . .
H81B H 0.6068 -0.0599 0.3475 0.116 Uiso 1 1 calc R . .
H81C H 0.6712 -0.0778 0.3094 0.116 Uiso 1 1 calc R . .
C82 C 0.5217(6) 0.1312(2) 0.2564(5) 0.056(2) Uani 1 1 d . . .
H82A H 0.4585 0.1302 0.2537 0.084 Uiso 1 1 calc R . .
H82B H 0.5331 0.1551 0.2402 0.084 Uiso 1 1 calc R . .
H82C H 0.5674 0.1262 0.3123 0.084 Uiso 1 1 calc R . .
C83 C 0.4609(5) 0.11196(19) 0.1120(4) 0.0454(18) Uani 1 1 d . . .
H83A H 0.3976 0.1121 0.1093 0.068 Uiso 1 1 calc R . .
H83B H 0.4650 0.0937 0.0748 0.068 Uiso 1 1 calc R . .
H83C H 0.4748 0.1355 0.0961 0.068 Uiso 1 1 calc R . .
C84 C 0.6296(5) 0.1076(2) 0.2010(5) 0.057(2) Uani 1 1 d . . .
H84A H 0.6386 0.1324 0.1882 0.085 Uiso 1 1 calc R . .
H84B H 0.6353 0.0915 0.1605 0.085 Uiso 1 1 calc R . .
H84C H 0.6771 0.1014 0.2555 0.085 Uiso 1 1 calc R . .
C100 C 0.4803(10) -0.0157(3) -0.0054(9) 0.116(4) Uiso 1 1 d . . .
C101 C 0.3992(12) -0.0238(5) 0.0199(10) 0.152(6) Uiso 1 1 d . . .
H10C H 0.4225 -0.0167 0.0780 0.182 Uiso 1 1 calc R . .
H10D H 0.3484 -0.0068 -0.0113 0.182 Uiso 1 1 calc R . .
C102 C 0.3568(13) -0.0569(6) 0.0134(11) 0.185(8) Uiso 1 1 d . . .
H10E H 0.3395 -0.0666 -0.0415 0.277 Uiso 1 1 calc R . .
H10F H 0.3006 -0.0542 0.0229 0.277 Uiso 1 1 calc R . .
H10G H 0.4003 -0.0733 0.0540 0.277 Uiso 1 1 calc R . .
C112 C 0.551(3) 0.0059(11) 0.490(2) 0.086(13) Uiso 0.31(3) 1 d P . 1
C111 C 0.542(3) 0.0412(9) 0.485(2) 0.074(11) Uiso 0.31(3) 1 d P . 1
H11D H 0.4760 0.0447 0.4451 0.089 Uiso 0.31(3) 1 calc PR . 1
H11E H 0.5438 0.0482 0.5384 0.089 Uiso 0.31(3) 1 calc PR . 1
C110 C 0.581(3) 0.0641(13) 0.470(3) 0.108(16) Uiso 0.31(3) 1 d P . 1
H11F H 0.6480 0.0610 0.5017 0.162 Uiso 0.31(3) 1 calc PR . 1
H11G H 0.5613 0.0871 0.4843 0.162 Uiso 0.31(3) 1 calc PR . 1
H11H H 0.5655 0.0638 0.4116 0.162 Uiso 0.31(3) 1 calc PR . 1
C211 C 0.594(2) 0.0383(8) 0.4849(18) 0.160(11) Uiso 0.69(3) 1 d PD . 2
H21A H 0.6464 0.0259 0.5294 0.192 Uiso 0.69(3) 1 calc PR . 2
H21B H 0.5884 0.0253 0.4353 0.192 Uiso 0.69(3) 1 calc PR . 2
C212 C 0.5103(17) 0.0173(7) 0.4964(15) 0.128(9) Uiso 0.69(3) 1 d PD . 2
C210 C 0.655(2) 0.0715(8) 0.4759(19) 0.196(14) Uiso 0.69(3) 1 d PD . 2
H21C H 0.6721 0.0668 0.4308 0.293 Uiso 0.69(3) 1 calc PR . 2
H21D H 0.7116 0.0743 0.5268 0.293 Uiso 0.69(3) 1 calc PR . 2
H21E H 0.6177 0.0935 0.4649 0.293 Uiso 0.69(3) 1 calc PR . 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 O2 2.164(4) . ?
Sm1 O1 2.167(4) . ?
Sm1 S1 2.5934(16) . ?
Sm1 N3 2.673(5) . ?
Sm1 N2 2.693(5) . ?
Sm1 N1 2.786(5) . ?
Sm2 O3 2.163(4) . ?
Sm2 O4 2.167(4) . ?
Sm2 S1 2.6217(16) . ?
Sm2 N6 2.653(5) . ?
Sm2 N7 2.694(5) . ?
Sm2 N5 2.835(5) . ?
O1 C19 1.324(7) . ?
O2 C34 1.329(7) . ?
O3 C61 1.330(7) . ?
O4 C76 1.330(7) . ?
N1 C1 1.476(8) . ?
N1 C10 1.477(8) . ?
N1 C13 1.480(7) . ?
N2 C11 1.460(10) . ?
N2 C4 1.474(10) . ?
N2 C3 1.492(9) . ?
N3 C5 1.480(8) . ?
N3 C6 1.492(8) . ?
N3 C28 1.502(8) . ?
N4 C8 1.441(9) . ?
N4 C9 1.464(8) . ?
N4 C12 1.477(9) . ?
N5 C43 1.479(8) . ?
N5 C52 1.479(8) . ?
N5 C55 1.499(8) . ?
N6 C46 1.473(8) . ?
N6 C45 1.488(8) . ?
N6 C53 1.493(9) . ?
N7 C47 1.452(8) . ?
N7 C48 1.486(8) . ?
N7 C70 1.514(8) . ?
N8 C51 1.466(8) . ?
N8 C54 1.466(8) . ?
N8 C50 1.472(9) . ?
C1 C2 1.525(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.429(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.570(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.490(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.568(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.547(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.539(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.389(8) . ?
C14 C15 1.395(9) . ?
C15 C16 1.383(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(9) . ?
C16 C20 1.533(9) . ?
C17 C18 1.394(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.424(8) . ?
C18 C21 1.527(9) . ?
C20 C24 1.422(12) . ?
C20 C23 1.496(11) . ?
C20 C22 1.553(12) . ?
C21 C27 1.531(9) . ?
C21 C26 1.537(9) . ?
C21 C25 1.541(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.506(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.386(9) . ?
C29 C34 1.408(8) . ?
C30 C31 1.399(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(9) . ?
C31 C35 1.537(9) . ?
C32 C33 1.391(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.420(9) . ?
C33 C36 1.530(9) . ?
C35 C38 1.514(11) . ?
C35 C37 1.526(11) . ?
C35 C39 1.547(10) . ?
C36 C41 1.516(9) . ?
C36 C42 1.536(9) . ?
C36 C40 1.549(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.537(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.504(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.521(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.464(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.540(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.538(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.499(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.384(8) . ?
C56 C61 1.429(8) . ?
C57 C58 1.369(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.402(9) . ?
C58 C62 1.556(9) . ?
C59 C60 1.361(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.418(8) . ?
C60 C63 1.537(8) . ?
C62 C65 1.500(11) . ?
C62 C64 1.530(10) . ?
C62 C66 1.552(10) . ?
C63 C67 1.535(10) . ?
C63 C68 1.542(10) . ?
C63 C69 1.556(9) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.510(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.373(9) . ?
C71 C76 1.404(9) . ?
C72 C73 1.381(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.404(9) . ?
C73 C77 1.530(9) . ?
C74 C75 1.404(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.416(9) . ?
C75 C78 1.539(9) . ?
C77 C81 1.533(11) . ?
C77 C79 1.537(11) . ?
C77 C80 1.541(11) . ?
C78 C82 1.516(10) . ?
C78 C83 1.524(10) . ?
C78 C84 1.551(10) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C100 C100 1.31(2) 3_655 ?
C100 C101 1.564(19) . ?
C101 C102 1.39(2) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C112 C111 1.33(5) . ?
C112 C112 1.84(9) 3_656 ?
C111 C110 1.15(5) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C110 H11F 0.9835 . ?
C110 H11G 0.9842 . ?
C110 H11H 0.9833 . ?
C211 C210 1.620(18) . ?
C211 C212 1.627(19) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 C212 1.36(5) 3_656 ?
C210 H21C 0.9828 . ?
C210 H21D 0.9827 . ?
C210 H21E 0.9828 . ?

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
O2 Sm1 O1 102.88(15) . . ?
O2 Sm1 S1 97.18(11) . . ?
O1 Sm1 S1 99.70(12) . . ?
O2 Sm1 N3 74.40(15) . . ?
O1 Sm1 N3 160.32(16) . . ?
S1 Sm1 N3 99.98(12) . . ?
O2 Sm1 N2 88.21(16) . . ?
O1 Sm1 N2 91.02(16) . . ?
S1 Sm1 N2 166.56(12) . . ?
N3 Sm1 N2 69.54(16) . . ?
O2 Sm1 N1 162.88(15) . . ?
O1 Sm1 N1 71.90(14) . . ?
S1 Sm1 N1 99.76(11) . . ?
N3 Sm1 N1 104.82(14) . . ?
N2 Sm1 N1 75.77(16) . . ?
O3 Sm2 O4 102.47(16) . . ?
O3 Sm2 S1 104.16(12) . . ?
O4 Sm2 S1 99.29(12) . . ?
O3 Sm2 N6 155.53(16) . . ?
O4 Sm2 N6 98.26(16) . . ?
S1 Sm2 N6 84.99(12) . . ?
O3 Sm2 N7 104.90(16) . . ?
O4 Sm2 N7 73.18(15) . . ?
S1 Sm2 N7 150.91(12) . . ?
N6 Sm2 N7 68.86(15) . . ?
O3 Sm2 N5 75.32(15) . . ?
O4 Sm2 N5 172.50(15) . . ?
S1 Sm2 N5 88.20(11) . . ?
N6 Sm2 N5 82.45(15) . . ?
N7 Sm2 N5 100.30(15) . . ?
Sm1 S1 Sm2 176.89(8) . . ?
C19 O1 Sm1 144.5(4) . . ?
C34 O2 Sm1 147.7(4) . . ?
C61 O3 Sm2 145.3(4) . . ?
C76 O4 Sm2 148.1(4) . . ?
C1 N1 C10 108.5(5) . . ?
C1 N1 C13 109.3(5) . . ?
C10 N1 C13 108.9(5) . . ?
C1 N1 Sm1 115.9(4) . . ?
C10 N1 Sm1 115.1(3) . . ?
C13 N1 Sm1 98.5(3) . . ?
C11 N2 C4 112.7(7) . . ?
C11 N2 C3 103.5(7) . . ?
C4 N2 C3 106.9(6) . . ?
C11 N2 Sm1 102.8(4) . . ?
C4 N2 Sm1 109.1(4) . . ?
C3 N2 Sm1 121.7(5) . . ?
C5 N3 C6 107.8(5) . . ?
C5 N3 C28 110.3(5) . . ?
C6 N3 C28 109.9(5) . . ?
C5 N3 Sm1 110.2(4) . . ?
C6 N3 Sm1 112.7(4) . . ?
C28 N3 Sm1 106.0(4) . . ?
C8 N4 C9 114.7(6) . . ?
C8 N4 C12 109.7(6) . . ?
C9 N4 C12 108.5(6) . . ?
C43 N5 C52 108.0(5) . . ?
C43 N5 C55 105.4(5) . . ?
C52 N5 C55 107.2(5) . . ?
C43 N5 Sm2 103.2(4) . . ?
C52 N5 Sm2 136.1(4) . . ?
C55 N5 Sm2 93.1(3) . . ?
C46 N6 C45 109.2(5) . . ?
C46 N6 C53 109.3(5) . . ?
C45 N6 C53 108.7(5) . . ?
C46 N6 Sm2 109.7(4) . . ?
C45 N6 Sm2 116.9(4) . . ?
C53 N6 Sm2 102.5(4) . . ?
C47 N7 C48 109.9(5) . . ?
C47 N7 C70 110.8(5) . . ?
C48 N7 C70 107.8(5) . . ?
C47 N7 Sm2 106.8(4) . . ?
C48 N7 Sm2 113.6(4) . . ?
C70 N7 Sm2 107.9(4) . . ?
C51 N8 C54 111.2(6) . . ?
C51 N8 C50 112.2(5) . . ?
C54 N8 C50 110.9(6) . . ?
N1 C1 C2 115.8(5) . . ?
N1 C1 H1A 108.3 . . ?
C2 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
C2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C3 C2 C1 113.6(7) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 N2 118.1(7) . . ?
C2 C3 H3A 107.8 . . ?
N2 C3 H3A 107.8 . . ?
C2 C3 H3B 107.8 . . ?
N2 C3 H3B 107.8 . . ?
H3A C3 H3B 107.1 . . ?
N2 C4 C5 114.0(6) . . ?
N2 C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
N2 C4 H4B 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
N3 C5 C4 113.2(5) . . ?
N3 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 N3 113.6(6) . . ?
C7 C6 H6A 108.8 . . ?
N3 C6 H6A 108.8 . . ?
C7 C6 H6B 108.9 . . ?
N3 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 C8 113.4(6) . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N4 C8 C7 112.9(6) . . ?
N4 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
N4 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N4 C9 C10 110.4(6) . . ?
N4 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N4 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N1 C10 C9 114.1(5) . . ?
N1 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
N1 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 118.2(5) . . ?
N1 C13 H13A 107.8 . . ?
C14 C13 H13A 107.8 . . ?
N1 C13 H13B 107.8 . . ?
C14 C13 H13B 107.8 . . ?
H13A C13 H13B 107.1 . . ?
C19 C14 C15 120.6(6) . . ?
C19 C14 C13 121.6(5) . . ?
C15 C14 C13 117.6(6) . . ?
C16 C15 C14 121.9(6) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C16 C15 116.4(6) . . ?
C17 C16 C20 120.6(6) . . ?
C15 C16 C20 123.0(6) . . ?
C16 C17 C18 124.9(6) . . ?
C16 C17 H17 117.6 . . ?
C18 C17 H17 117.6 . . ?
C17 C18 C19 117.0(6) . . ?
C17 C18 C21 121.6(5) . . ?
C19 C18 C21 121.3(5) . . ?
O1 C19 C14 119.6(5) . . ?
O1 C19 C18 121.1(5) . . ?
C14 C19 C18 119.3(5) . . ?
C24 C20 C23 113.3(9) . . ?
C24 C20 C16 112.9(7) . . ?
C23 C20 C16 111.7(6) . . ?
C24 C20 C22 105.3(10) . . ?
C23 C20 C22 104.8(8) . . ?
C16 C20 C22 108.0(6) . . ?
C18 C21 C27 113.0(5) . . ?
C18 C21 C26 110.8(5) . . ?
C27 C21 C26 107.4(5) . . ?
C18 C21 C25 109.0(5) . . ?
C27 C21 C25 107.5(6) . . ?
C26 C21 C25 109.0(5) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 118.3(5) . . ?
N3 C28 H28A 107.7 . . ?
C29 C28 H28A 107.7 . . ?
N3 C28 H28B 107.7 . . ?
C29 C28 H28B 107.7 . . ?
H28A C28 H28B 107.1 . . ?
C30 C29 C34 120.0(6) . . ?
C30 C29 C28 118.8(5) . . ?
C34 C29 C28 120.8(5) . . ?
C29 C30 C31 122.3(6) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C32 C31 C30 115.6(6) . . ?
C32 C31 C35 120.8(6) . . ?
C30 C31 C35 123.6(6) . . ?
C31 C32 C33 125.7(6) . . ?
C31 C32 H32 117.2 . . ?
C33 C32 H32 117.2 . . ?
C32 C33 C34 116.7(6) . . ?
C32 C33 C36 121.9(6) . . ?
C34 C33 C36 121.4(5) . . ?
O2 C34 C29 119.0(6) . . ?
O2 C34 C33 121.4(5) . . ?
C29 C34 C33 119.5(5) . . ?
C38 C35 C37 110.1(7) . . ?
C38 C35 C31 109.1(6) . . ?
C37 C35 C31 112.0(6) . . ?
C38 C35 C39 107.7(7) . . ?
C37 C35 C39 108.1(7) . . ?
C31 C35 C39 109.7(6) . . ?
C41 C36 C33 111.3(5) . . ?
C41 C36 C42 107.3(6) . . ?
C33 C36 C42 112.4(5) . . ?
C41 C36 C40 109.8(6) . . ?
C33 C36 C40 108.7(6) . . ?
C42 C36 C40 107.3(6) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 C44 115.4(5) . . ?
N5 C43 H43A 108.4 . . ?
C44 C43 H43A 108.4 . . ?
N5 C43 H43B 108.4 . . ?
C44 C43 H43B 108.4 . . ?
H43A C43 H43B 107.5 . . ?
C45 C44 C43 115.2(6) . . ?
C45 C44 H44A 108.5 . . ?
C43 C44 H44A 108.5 . . ?
C45 C44 H44B 108.5 . . ?
C43 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
N6 C45 C44 117.2(5) . . ?
N6 C45 H45A 108.0 . . ?
C44 C45 H45A 108.0 . . ?
N6 C45 H45B 108.0 . . ?
C44 C45 H45B 108.0 . . ?
H45A C45 H45B 107.2 . . ?
N6 C46 C47 113.5(5) . . ?
N6 C46 H46A 108.9 . . ?
C47 C46 H46A 108.9 . . ?
N6 C46 H46B 108.9 . . ?
C47 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
N7 C47 C46 112.5(5) . . ?
N7 C47 H47A 109.1 . . ?
C46 C47 H47A 109.1 . . ?
N7 C47 H47B 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C49 C48 N7 115.8(6) . . ?
C49 C48 H48A 108.3 . . ?
N7 C48 H48A 108.3 . . ?
C49 C48 H48B 108.3 . . ?
N7 C48 H48B 108.3 . . ?
H48A C48 H48B 107.4 . . ?
C48 C49 C50 112.6(6) . . ?
C48 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
N8 C50 C49 111.3(5) . . ?
N8 C50 H50A 109.4 . . ?
C49 C50 H50A 109.4 . . ?
N8 C50 H50B 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
N8 C51 C52 111.5(6) . . ?
N8 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
N8 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
N5 C52 C51 114.6(5) . . ?
N5 C52 H52A 108.6 . . ?
C51 C52 H52A 108.6 . . ?
N5 C52 H52B 108.6 . . ?
C51 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
N6 C53 H53A 109.5 . . ?
N6 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N6 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N8 C54 H54A 109.5 . . ?
N8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N5 C55 C56 119.4(5) . . ?
N5 C55 H55A 107.5 . . ?
C56 C55 H55A 107.5 . . ?
N5 C55 H55B 107.5 . . ?
C56 C55 H55B 107.5 . . ?
H55A C55 H55B 107.0 . . ?
C57 C56 C61 119.6(5) . . ?
C57 C56 C55 120.3(5) . . ?
C61 C56 C55 120.0(6) . . ?
C58 C57 C56 122.2(6) . . ?
C58 C57 H57 118.9 . . ?
C56 C57 H57 118.9 . . ?
C57 C58 C59 117.0(6) . . ?
C57 C58 C62 121.2(6) . . ?
C59 C58 C62 121.7(6) . . ?
C60 C59 C58 124.3(6) . . ?
C60 C59 H59 117.9 . . ?
C58 C59 H59 117.9 . . ?
C59 C60 C61 118.1(6) . . ?
C59 C60 C63 122.1(5) . . ?
C61 C60 C63 119.7(5) . . ?
O3 C61 C60 123.1(5) . . ?
O3 C61 C56 118.3(5) . . ?
C60 C61 C56 118.6(6) . . ?
C65 C62 C64 109.4(7) . . ?
C65 C62 C66 108.6(7) . . ?
C64 C62 C66 110.6(6) . . ?
C65 C62 C58 112.5(6) . . ?
C64 C62 C58 107.8(6) . . ?
C66 C62 C58 108.0(6) . . ?
C67 C63 C60 110.2(5) . . ?
C67 C63 C68 109.2(6) . . ?
C60 C63 C68 111.3(5) . . ?
C67 C63 C69 108.1(6) . . ?
C60 C63 C69 111.7(6) . . ?
C68 C63 C69 106.3(6) . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C66 H66A 109.5 . . ?
C62 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C62 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C63 C69 H69A 109.5 . . ?
C63 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C63 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 N7 116.5(5) . . ?
C71 C70 H70A 108.2 . . ?
N7 C70 H70A 108.2 . . ?
C71 C70 H70B 108.2 . . ?
N7 C70 H70B 108.2 . . ?
H70A C70 H70B 107.3 . . ?
C72 C71 C76 120.7(6) . . ?
C72 C71 C70 119.5(6) . . ?
C76 C71 C70 119.7(6) . . ?
C71 C72 C73 122.9(6) . . ?
C71 C72 H72 118.5 . . ?
C73 C72 H72 118.5 . . ?
C72 C73 C74 116.2(6) . . ?
C72 C73 C77 124.2(6) . . ?
C74 C73 C77 119.6(6) . . ?
C73 C74 C75 123.5(6) . . ?
C73 C74 H74 118.3 . . ?
C75 C74 H74 118.3 . . ?
C74 C75 C76 117.8(6) . . ?
C74 C75 C78 121.2(6) . . ?
C76 C75 C78 121.0(6) . . ?
O4 C76 C71 118.5(6) . . ?
O4 C76 C75 122.7(6) . . ?
C71 C76 C75 118.8(6) . . ?
C73 C77 C81 112.0(6) . . ?
C73 C77 C79 111.1(6) . . ?
C81 C77 C79 106.1(7) . . ?
C73 C77 C80 110.0(6) . . ?
C81 C77 C80 109.2(7) . . ?
C79 C77 C80 108.3(7) . . ?
C82 C78 C83 109.0(6) . . ?
C82 C78 C75 110.7(6) . . ?
C83 C78 C75 110.3(5) . . ?
C82 C78 C84 107.9(6) . . ?
C83 C78 C84 106.7(6) . . ?
C75 C78 C84 112.1(6) . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82A 109.5 . . ?
C78 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C78 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C78 C83 H83A 109.5 . . ?
C78 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C78 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C78 C84 H84A 109.5 . . ?
C78 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C78 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C100 C100 C101 121.9(18) 3_655 . ?
C102 C101 C100 125.0(16) . . ?
C102 C101 H10C 106.0 . . ?
C100 C101 H10C 106.1 . . ?
C102 C101 H10D 106.1 . . ?
C100 C101 H10D 106.1 . . ?
H10C C101 H10D 106.3 . . ?
C101 C102 H10E 109.4 . . ?
C101 C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
C111 C112 C112 100(4) . 3_656 ?
C110 C111 C112 135(5) . . ?
C110 C111 H11D 104.2 . . ?
C112 C111 H11D 103.6 . . ?
C110 C111 H11E 102.3 . . ?
C112 C111 H11E 103.7 . . ?
H11D C111 H11E 105.3 . . ?
C210 C211 C212 159(3) . . ?
C210 C211 H21A 96.9 . . ?
C212 C211 H21A 96.4 . . ?
C210 C211 H21B 96.3 . . ?
C212 C211 H21B 96.8 . . ?
H21A C211 H21B 103.4 . . ?
C212 C212 C211 136(4) 3_656 . ?
C211 C210 H21C 110.0 . . ?
C211 C210 H21D 109.4 . . ?
H21C C210 H21D 109.2 . . ?
C211 C210 H21E 109.8 . . ?
H21C C210 H21E 109.2 . . ?
H21D C210 H21E 109.2 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         5.285
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.121

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 298 104 ' '
2 0.500 0.500 1.000 298 104 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_Complex6
_database_code_depnum_ccdc_archive 'CCDC 1438776'
_audit_update_record             
;
2015-11-24 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H82 N6 O2 Sm'
_chemical_formula_weight         997.61

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   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.906(5)
_cell_length_b                   14.892(5)
_cell_length_c                   21.375(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 104.623(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5515(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4434
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      12.91

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7325
_exptl_absorpt_correction_T_max  0.8974
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12014
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         12.91
_reflns_number_total             1415
_reflns_number_gt                1211
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.

Due to this being a weak data set, with a rapid drop off on the 
intensity,  only a short data collection was possible 
_diffrn_measured_fraction_theta_max    0.985
_diffrn_reflns_theta_full              12.91

Due to this,  only the Sm and coordinated N and O atoms  were refined 
anisotropically. 
All the carbon atoms  were allowed to refine  isotropically. Although 
this is a poorly resolved structure it allowed an unambiguous 
identification of the compound 6, supporting all the conclusions 
drawn from NMR, UV-vis and IR spectroscopy. 
;

_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)+(0.1106P)²+ 3.4951P] 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         1415
_refine_ls_number_parameters     314
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.2070
_refine_ls_wR_factor_gt          0.2004
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.005
_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 0.20737(11) 0.06759(13) 0.91225(9) 0.0222(16) Uani 1 1 d . . .
O2 O 0.1631(11) 0.2017(16) 0.8947(9) 0.013(7) Uani 1 1 d U . .
O1 O 0.1918(11) 0.0503(18) 1.0107(10) 0.018(7) Uani 1 1 d . . .
N5 N 0.3233(15) -0.0324(18) 0.9420(11) 0.002(8) Uani 1 1 d U . .
N6 N 0.3275(16) 0.136(2) 0.8961(11) 0.021(9) Uani 1 1 d U . .
N1 N 0.0792(14) -0.0250(18) 0.8925(12) 0.013(9) Uani 1 1 d U . .
N2 N 0.1847(16) -0.0409(19) 0.8071(13) 0.021(9) Uani 1 1 d . . .
N4 N -0.0664(14) 0.0822(17) 0.7309(13) 0.020(9) Uani 1 1 d U . .
C16 C 0.178(2) -0.211(3) 1.0832(17) 0.011(11) Uiso 1 1 d . . .
C11 C 0.258(2) -0.071(2) 0.7924(15) 0.031(13) Uiso 1 1 d . . .
H11A H 0.2463 -0.1110 0.7549 0.046 Uiso 1 1 calc R . .
H11B H 0.2898 -0.1029 0.8299 0.046 Uiso 1 1 calc R . .
H11C H 0.2864 -0.0184 0.7830 0.046 Uiso 1 1 calc R . .
C43 C 0.322(2) -0.118(2) 0.9662(14) 0.018(12) Uiso 1 1 d . . .
H43 H 0.2770 -0.1370 0.9790 0.021 Uiso 1 1 calc R . .
C42 C 0.2463(17) 0.281(2) 1.0258(14) 0.031(12) Uiso 1 1 d . . .
H42A H 0.2801 0.3212 1.0093 0.047 Uiso 1 1 calc R . .
H42B H 0.2475 0.2209 1.0072 0.047 Uiso 1 1 calc R . .
H42C H 0.2643 0.2772 1.0731 0.047 Uiso 1 1 calc R . .
C40 C 0.1622(17) 0.392(2) 1.0567(14) 0.023(12) Uiso 1 1 d . . .
H40A H 0.1814 0.3681 1.1006 0.035 Uiso 1 1 calc R . .
H40B H 0.1092 0.4133 1.0509 0.035 Uiso 1 1 calc R . .
H40C H 0.1951 0.4418 1.0501 0.035 Uiso 1 1 calc R . .
N3 N 0.0741(14) 0.1917(17) 0.7438(12) 0.010(8) Uani 1 1 d U . .
C50 C 0.462(2) 0.205(3) 0.8700(15) 0.017(12) Uiso 1 1 d . . .
C4 C 0.1662(17) 0.076(2) 0.7208(15) 0.019(12) Uiso 1 1 d . . .
H4A H 0.1908 0.0564 0.6865 0.023 Uiso 1 1 calc R . .
H4B H 0.2060 0.1050 0.7557 0.023 Uiso 1 1 calc R . .
C28 C 0.1293(17) 0.267(2) 0.7662(15) 0.023(11) Uiso 1 1 d . . .
H28A H 0.1267 0.3071 0.7290 0.028 Uiso 1 1 calc R . .
H28B H 0.1819 0.2409 0.7783 0.028 Uiso 1 1 calc R . .
C30 C 0.0993(17) 0.414(3) 0.8090(18) 0.022(12) Uiso 1 1 d . . .
H30 H 0.0868 0.4348 0.7656 0.026 Uiso 1 1 calc R . .
C41 C 0.1039(16) 0.246(2) 1.0183(14) 0.028(12) Uiso 1 1 d . . .
H41A H 0.1041 0.1936 0.9903 0.042 Uiso 1 1 calc R . .
H41B H 0.0523 0.2725 1.0080 0.042 Uiso 1 1 calc R . .
H41C H 0.1180 0.2265 1.0636 0.042 Uiso 1 1 calc R . .
C38 C 0.007(2) 0.591(2) 0.8694(17) 0.071(15) Uiso 1 1 d . . .
H38A H 0.0188 0.5928 0.9167 0.107 Uiso 1 1 calc R . .
H38B H -0.0311 0.5436 0.8533 0.107 Uiso 1 1 calc R . .
H38C H -0.0141 0.6489 0.8517 0.107 Uiso 1 1 calc R . .
C17 C 0.2328(18) -0.149(2) 1.1156(15) 0.010(11) Uiso 1 1 d . . .
H17 H 0.2694 -0.1677 1.1536 0.012 Uiso 1 1 calc R . .
C14 C 0.126(2) -0.091(3) 1.0065(18) 0.022(12) Uiso 1 1 d . . .
C23 C 0.2452(18) -0.352(2) 1.0828(16) 0.046(13) Uiso 1 1 d . . .
H23A H 0.2937 -0.3200 1.1006 0.069 Uiso 1 1 calc R . .
H23B H 0.2332 -0.3506 1.0354 0.069 Uiso 1 1 calc R . .
H23C H 0.2505 -0.4146 1.0976 0.069 Uiso 1 1 calc R . .
C48 C 0.393(2) 0.082(3) 0.9030(15) 0.018(12) Uiso 1 1 d . . .
C21 C 0.1044(17) -0.357(2) 1.0767(15) 0.039(13) Uiso 1 1 d . . .
H21A H 0.1085 -0.4189 1.0918 0.059 Uiso 1 1 calc R . .
H21B H 0.0932 -0.3557 1.0294 0.059 Uiso 1 1 calc R . .
H21C H 0.0627 -0.3264 1.0906 0.059 Uiso 1 1 calc R . .
C6 C -0.0028(17) 0.232(2) 0.7197(14) 0.015(11) Uiso 1 1 d . . .
H6A H 0.0000 0.2773 0.6866 0.018 Uiso 1 1 calc R . .
H6B H -0.0166 0.2634 0.7559 0.018 Uiso 1 1 calc R . .
C33 C 0.1400(18) 0.348(3) 0.9356(19) 0.022(12) Uiso 1 1 d . . .
C25 C 0.3383(18) -0.032(2) 1.2014(15) 0.041(13) Uiso 1 1 d . . .
H25A H 0.3592 -0.0902 1.1921 0.062 Uiso 1 1 calc R . .
H25B H 0.3037 -0.0416 1.2297 0.062 Uiso 1 1 calc R . .
H25C H 0.3808 0.0073 1.2228 0.062 Uiso 1 1 calc R . .
C51 C 0.394(2) 0.257(3) 0.8620(15) 0.037(13) Uiso 1 1 d . . .
H51 H 0.3929 0.3173 0.8466 0.045 Uiso 1 1 calc R . .
C7 C -0.0675(18) 0.166(2) 0.6902(15) 0.029(12) Uiso 1 1 d . . .
H7A H -0.1178 0.1965 0.6848 0.035 Uiso 1 1 calc R . .
H7B H -0.0628 0.1480 0.6467 0.035 Uiso 1 1 calc R . .
C36 C 0.0640(19) 0.594(2) 0.7765(16) 0.050(13) Uiso 1 1 d . . .
H36A H 0.0201 0.5591 0.7519 0.076 Uiso 1 1 calc R . .
H36B H 0.1099 0.5799 0.7614 0.076 Uiso 1 1 calc R . .
H36C H 0.0523 0.6585 0.7700 0.076 Uiso 1 1 calc R . .
C20 C 0.1810(19) -0.308(2) 1.1053(16) 0.019(12) Uiso 1 1 d . . .
C24 C 0.293(2) 0.011(2) 1.1373(17) 0.034(13) Uiso 1 1 d . . .
C13 C 0.0610(18) -0.053(2) 0.9533(15) 0.023(12) Uiso 1 1 d . . .
H13A H 0.0195 -0.0983 0.9425 0.028 Uiso 1 1 calc R . .
H13B H 0.0398 0.0000 0.9711 0.028 Uiso 1 1 calc R . .
C3 C 0.132(2) -0.004(2) 0.7475(17) 0.019(12) Uiso 1 1 d . . .
H3A H 0.0826 0.0141 0.7574 0.023 Uiso 1 1 calc R . .
H3B H 0.1195 -0.0519 0.7142 0.023 Uiso 1 1 calc R . .
C8 C -0.0933(17) 0.102(2) 0.7897(14) 0.012(11) Uiso 1 1 d . . .
H8A H -0.1503 0.0985 0.7794 0.014 Uiso 1 1 calc R . .
H8B H -0.0777 0.1638 0.8048 0.014 Uiso 1 1 calc R . .
C35 C 0.079(2) 0.572(3) 0.8487(17) 0.030(13) Uiso 1 1 d . . .
C29 C 0.1195(17) 0.324(3) 0.8224(18) 0.014(11) Uiso 1 1 d . . .
C39 C 0.164(2) 0.317(2) 1.0071(18) 0.032(12) Uiso 1 1 d . . .
C34 C 0.1410(17) 0.289(3) 0.8845(19) 0.012(11) Uiso 1 1 d . . .
C26 C 0.3531(17) 0.043(2) 1.1023(14) 0.029(12) Uiso 1 1 d . . .
H26A H 0.3927 0.0784 1.1319 0.043 Uiso 1 1 calc R . .
H26B H 0.3279 0.0792 1.0648 0.043 Uiso 1 1 calc R . .
H26C H 0.3772 -0.0099 1.0878 0.043 Uiso 1 1 calc R . .
C27 C 0.2447(18) 0.091(2) 1.1550(16) 0.046(13) Uiso 1 1 d . . .
H27A H 0.2797 0.1366 1.1791 0.069 Uiso 1 1 calc R . .
H27B H 0.2115 0.0683 1.1816 0.069 Uiso 1 1 calc R . .
H27C H 0.2127 0.1174 1.1152 0.069 Uiso 1 1 calc R . .
C12 C -0.1175(18) 0.016(2) 0.6916(15) 0.038(13) Uiso 1 1 d . . .
H12A H -0.1209 -0.0370 0.7180 0.057 Uiso 1 1 calc R . .
H12B H -0.0969 -0.0019 0.6551 0.057 Uiso 1 1 calc R . .
H12C H -0.1690 0.0419 0.6753 0.057 Uiso 1 1 calc R . .
C37 C 0.145(2) 0.629(3) 0.8856(17) 0.073(15) Uiso 1 1 d . . .
H37A H 0.1264 0.6905 0.8887 0.109 Uiso 1 1 calc R . .
H37B H 0.1860 0.6297 0.8629 0.109 Uiso 1 1 calc R . .
H37C H 0.1648 0.6044 0.9291 0.109 Uiso 1 1 calc R . .
C22 C 0.200(2) -0.317(3) 1.1776(18) 0.082(16) Uiso 1 1 d . . .
H22A H 0.2106 -0.3805 1.1893 0.122 Uiso 1 1 calc R . .
H22B H 0.1566 -0.2963 1.1937 0.122 Uiso 1 1 calc R . .
H22C H 0.2461 -0.2813 1.1971 0.122 Uiso 1 1 calc R . .
C9 C -0.0590(17) 0.036(2) 0.8418(15) 0.023(12) Uiso 1 1 d . . .
H9A H -0.0699 -0.0256 0.8254 0.028 Uiso 1 1 calc R . .
H9B H -0.0820 0.0446 0.8789 0.028 Uiso 1 1 calc R . .
C1 C 0.0735(17) -0.102(2) 0.8481(14) 0.012(11) Uiso 1 1 d . . .
H1A H 0.0328 -0.0901 0.8081 0.014 Uiso 1 1 calc R . .
H1B H 0.0582 -0.1563 0.8688 0.014 Uiso 1 1 calc R . .
C2 C 0.149(2) -0.120(3) 0.8307(17) 0.044(14) Uiso 1 1 d . . .
H2A H 0.1862 -0.1449 0.8692 0.052 Uiso 1 1 calc R . .
H2B H 0.1400 -0.1673 0.7967 0.052 Uiso 1 1 calc R . .
C5 C 0.1010(17) 0.143(2) 0.6929(15) 0.025(12) Uiso 1 1 d . . .
H5A H 0.1195 0.1872 0.6656 0.030 Uiso 1 1 calc R . .
H5B H 0.0570 0.1102 0.6650 0.030 Uiso 1 1 calc R . .
C15 C 0.126(2) -0.177(3) 1.0301(17) 0.020(12) Uiso 1 1 d . . .
H15 H 0.0862 -0.2156 1.0076 0.024 Uiso 1 1 calc R . .
C10 C 0.0289(18) 0.052(2) 0.8635(16) 0.031(13) Uiso 1 1 d . . .
H10A H 0.0460 0.0730 0.8254 0.037 Uiso 1 1 calc R . .
H10B H 0.0384 0.1015 0.8954 0.037 Uiso 1 1 calc R . .
C49 C 0.460(2) 0.121(3) 0.8900(14) 0.015(11) Uiso 1 1 d . . .
H49 H 0.5053 0.0847 0.8958 0.018 Uiso 1 1 calc R . .
C31 C 0.0974(17) 0.471(3) 0.8567(18) 0.014(12) Uiso 1 1 d . . .
C32 C 0.1177(18) 0.437(3) 0.9216(19) 0.033(13) Uiso 1 1 d . . .
H32 H 0.1159 0.4765 0.9561 0.040 Uiso 1 1 calc R . .
C18 C 0.237(2) -0.062(3) 1.0956(19) 0.015(12) Uiso 1 1 d . . .
C52 C 0.331(2) 0.221(3) 0.8766(15) 0.030(12) Uiso 1 1 d . . .
H52 H 0.2867 0.2575 0.8727 0.036 Uiso 1 1 calc R . .
C19 C 0.186(3) -0.030(3) 1.037(2) 0.018(15) Uiso 1 1 d . . .
C54 C 0.5330(17) 0.252(2) 0.8548(15) 0.036(12) Uiso 1 1 d . . .
H54A H 0.5776 0.2112 0.8660 0.054 Uiso 1 1 calc R . .
H54B H 0.5448 0.3070 0.8801 0.054 Uiso 1 1 calc R . .
H54C H 0.5214 0.2661 0.8086 0.054 Uiso 1 1 calc R . .
C46 C 0.453(2) -0.071(2) 0.9342(14) 0.013(11) Uiso 1 1 d . . .
H46 H 0.4990 -0.0540 0.9233 0.016 Uiso 1 1 calc R . .
C45 C 0.446(2) -0.155(3) 0.9545(14) 0.007(11) Uiso 1 1 d . . .
C47 C 0.393(2) -0.007(3) 0.9284(17) 0.037(13) Uiso 1 1 d . . .
C44 C 0.380(2) -0.175(2) 0.9723(14) 0.021(12) Uiso 1 1 d . . .
H44 H 0.3761 -0.2326 0.9901 0.025 Uiso 1 1 calc R . .
C53 C 0.5096(19) -0.219(2) 0.9603(15) 0.048(13) Uiso 1 1 d . . .
H53A H 0.4925 -0.2693 0.9302 0.071 Uiso 1 1 calc R . .
H53B H 0.5251 -0.2424 1.0046 0.071 Uiso 1 1 calc R . .
H53C H 0.5537 -0.1894 0.9498 0.071 Uiso 1 1 calc 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 O2 2.15(2) . ?
Sm1 O1 2.21(2) . ?
Sm1 N6 2.48(3) . ?
Sm1 N5 2.50(3) . ?
Sm1 N1 2.62(2) . ?
Sm1 N2 2.71(2) . ?
O2 C34 1.36(3) . ?
O1 C19 1.33(4) . ?
N5 C43 1.38(3) . ?
N5 C47 1.41(4) . ?
N6 C52 1.34(3) . ?
N6 C48 1.40(3) . ?
N1 C13 1.48(3) . ?
N1 C1 1.48(3) . ?
N1 C10 1.49(3) . ?
N2 C3 1.49(3) . ?
N2 C2 1.49(4) . ?
N2 C11 1.49(3) . ?
N4 C12 1.46(3) . ?
N4 C8 1.49(3) . ?
N4 C7 1.52(3) . ?
C16 C15 1.37(3) . ?
C16 C17 1.40(3) . ?
C16 C20 1.51(4) . ?
C43 C44 1.33(3) . ?
C42 C39 1.53(4) . ?
C40 C39 1.55(4) . ?
N3 C6 1.47(3) . ?
N3 C5 1.48(3) . ?
N3 C28 1.49(3) . ?
C50 C49 1.33(4) . ?
C50 C51 1.42(4) . ?
C50 C54 1.55(4) . ?
C4 C3 1.53(3) . ?
C4 C5 1.54(3) . ?
C28 C29 1.52(4) . ?
C30 C31 1.33(4) . ?
C30 C29 1.40(4) . ?
C41 C39 1.57(4) . ?
C38 C35 1.49(4) . ?
C17 C18 1.37(4) . ?
C14 C15 1.37(4) . ?
C14 C19 1.42(4) . ?
C14 C13 1.52(4) . ?
C23 C20 1.51(4) . ?
C48 C49 1.42(4) . ?
C48 C47 1.44(4) . ?
C21 C20 1.54(4) . ?
C6 C7 1.53(3) . ?
C33 C32 1.39(4) . ?
C33 C34 1.41(4) . ?
C33 C39 1.55(4) . ?
C25 C24 1.55(4) . ?
C51 C52 1.37(4) . ?
C36 C35 1.54(4) . ?
C20 C22 1.50(4) . ?
C24 C26 1.53(4) . ?
C24 C27 1.57(4) . ?
C24 C18 1.59(4) . ?
C8 C9 1.49(3) . ?
C35 C37 1.51(4) . ?
C35 C31 1.54(4) . ?
C29 C34 1.39(4) . ?
C9 C10 1.54(4) . ?
C1 C2 1.51(4) . ?
C31 C32 1.43(4) . ?
C18 C19 1.44(4) . ?
C46 C45 1.34(3) . ?
C46 C47 1.41(4) . ?
C45 C44 1.36(3) . ?
C45 C53 1.48(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
O2 Sm1 O1 98.3(8) . . ?
O2 Sm1 N6 83.7(9) . . ?
O1 Sm1 N6 120.2(8) . . ?
O2 Sm1 N5 147.6(8) . . ?
O1 Sm1 N5 89.1(8) . . ?
N6 Sm1 N5 65.5(10) . . ?
O2 Sm1 N1 101.1(8) . . ?
O1 Sm1 N1 77.0(8) . . ?
N6 Sm1 N1 161.5(8) . . ?
N5 Sm1 N1 111.4(9) . . ?
O2 Sm1 N2 116.0(8) . . ?
O1 Sm1 N2 133.8(9) . . ?
N6 Sm1 N2 94.7(8) . . ?
N5 Sm1 N2 78.3(8) . . ?
N1 Sm1 N2 67.1(8) . . ?
C34 O2 Sm1 175.5(19) . . ?
C19 O1 Sm1 123(2) . . ?
C43 N5 C47 116(3) . . ?
C43 N5 Sm1 123(2) . . ?
C47 N5 Sm1 121(3) . . ?
C52 N6 C48 118(3) . . ?
C52 N6 Sm1 123(3) . . ?
C48 N6 Sm1 119(3) . . ?
C13 N1 C1 111(3) . . ?
C13 N1 C10 110(3) . . ?
C1 N1 C10 113(2) . . ?
C13 N1 Sm1 112.7(19) . . ?
C1 N1 Sm1 115.4(18) . . ?
C10 N1 Sm1 94.3(17) . . ?
C3 N2 C2 110(3) . . ?
C3 N2 C11 110(3) . . ?
C2 N2 C11 108(3) . . ?
C3 N2 Sm1 114.8(19) . . ?
C2 N2 Sm1 100(2) . . ?
C11 N2 Sm1 113.3(18) . . ?
C12 N4 C8 109(3) . . ?
C12 N4 C7 108(2) . . ?
C8 N4 C7 111(2) . . ?
C15 C16 C17 114(4) . . ?
C15 C16 C20 125(4) . . ?
C17 C16 C20 121(4) . . ?
C44 C43 N5 122(4) . . ?
C6 N3 C5 113(2) . . ?
C6 N3 C28 107(2) . . ?
C5 N3 C28 107(2) . . ?
C49 C50 C51 118(4) . . ?
C49 C50 C54 126(4) . . ?
C51 C50 C54 117(4) . . ?
C3 C4 C5 108(3) . . ?
N3 C28 C29 118(3) . . ?
C31 C30 C29 121(4) . . ?
C18 C17 C16 124(4) . . ?
C15 C14 C19 120(5) . . ?
C15 C14 C13 123(4) . . ?
C19 C14 C13 116(4) . . ?
N6 C48 C49 119(4) . . ?
N6 C48 C47 119(4) . . ?
C49 C48 C47 122(4) . . ?
N3 C6 C7 115(3) . . ?
C32 C33 C34 119(4) . . ?
C32 C33 C39 119(4) . . ?
C34 C33 C39 121(4) . . ?
C52 C51 C50 119(4) . . ?
N4 C7 C6 113(3) . . ?
C22 C20 C23 107(3) . . ?
C22 C20 C16 113(3) . . ?
C23 C20 C16 107(3) . . ?
C22 C20 C21 108(3) . . ?
C23 C20 C21 110(3) . . ?
C16 C20 C21 112(3) . . ?
C26 C24 C25 106(3) . . ?
C26 C24 C27 113(3) . . ?
C25 C24 C27 108(3) . . ?
C26 C24 C18 111(3) . . ?
C25 C24 C18 109(3) . . ?
C27 C24 C18 110(3) . . ?
N1 C13 C14 118(3) . . ?
N2 C3 C4 112(3) . . ?
N4 C8 C9 110(3) . . ?
C38 C35 C37 111(3) . . ?
C38 C35 C31 109(3) . . ?
C37 C35 C31 112(3) . . ?
C38 C35 C36 108(3) . . ?
C37 C35 C36 108(3) . . ?
C31 C35 C36 108(3) . . ?
C34 C29 C30 124(4) . . ?
C34 C29 C28 119(4) . . ?
C30 C29 C28 117(4) . . ?
C42 C39 C40 105(3) . . ?
C42 C39 C33 112(3) . . ?
C40 C39 C33 114(3) . . ?
C42 C39 C41 112(3) . . ?
C40 C39 C41 105(3) . . ?
C33 C39 C41 109(3) . . ?
O2 C34 C29 121(4) . . ?
O2 C34 C33 122(4) . . ?
C29 C34 C33 117(5) . . ?
C8 C9 C10 109(3) . . ?
N1 C1 C2 112(3) . . ?
N2 C2 C1 115(3) . . ?
N3 C5 C4 113(3) . . ?
C14 C15 C16 126(4) . . ?
N1 C10 C9 118(3) . . ?
C50 C49 C48 122(4) . . ?
C30 C31 C32 118(4) . . ?
C30 C31 C35 126(4) . . ?
C32 C31 C35 116(4) . . ?
C33 C32 C31 122(4) . . ?
C17 C18 C19 121(4) . . ?
C17 C18 C24 123(4) . . ?
C19 C18 C24 116(4) . . ?
N6 C52 C51 124(4) . . ?
O1 C19 C14 121(5) . . ?
O1 C19 C18 124(5) . . ?
C14 C19 C18 115(5) . . ?
C45 C46 C47 122(4) . . ?
C46 C45 C44 117(4) . . ?
C46 C45 C53 120(4) . . ?
C44 C45 C53 123(4) . . ?
N5 C47 C46 119(4) . . ?
N5 C47 C48 115(4) . . ?
C46 C47 C48 126(4) . . ?
C43 C44 C45 123(4) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        12.91
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.470
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.122
