# 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_mo_ohsc3_0m07
_database_code_depnum_ccdc_archive 'CCDC 1471665'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H44 Cl N2 O2 Sc'
_chemical_formula_weight         424.98

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'
Cl Cl 0.1484 0.1585 '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'
Sc Sc 0.2519 0.3716 '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                   9.81200(10)
_cell_length_b                   24.1902(3)
_cell_length_c                   12.4810(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.5930(10)
_cell_angle_gamma                90.00
_cell_volume                     2378.50(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9853
_cell_measurement_theta_min      4.399
_cell_measurement_theta_max      60.96

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7840
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'SMART APEXII DUO'
_diffrn_measurement_method       omega/phi-scans
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            108193
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         28.28
_reflns_number_total             5897
_reflns_number_gt                5423
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          Disorder

_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)+(0.0310P)²+1.2756P] 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         5897
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_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
Sc1 Sc 0.77400(2) 0.606576(8) 0.220896(18) 0.00909(5) Uani 1 1 d . . .
Cl Cl 0.75190(3) 0.505638(10) 0.22261(3) 0.01538(6) Uani 1 1 d . . .
O1 O 0.77139(9) 0.60208(3) 0.39933(7) 0.01286(15) Uani 1 1 d . . .
O2 O 0.77053(10) 0.59513(3) 0.04012(7) 0.01366(15) Uani 1 1 d . . .
N1 N 0.56238(11) 0.65511(4) 0.11940(9) 0.01169(17) Uani 1 1 d . . .
N2 N 1.01423(11) 0.63682(4) 0.33240(9) 0.01290(17) Uani 1 1 d . . .
C1 C 0.50505(14) 0.71123(4) 0.11885(11) 0.0156(2) Uani 1 1 d . . .
H1 H 0.3789 0.7118 0.0511 0.019 Uiso 1 1 calc R . .
C2 C 0.57750(16) 0.75554(5) 0.07743(12) 0.0226(2) Uani 1 1 d . . .
H2A H 0.5508 0.7459 -0.0095 0.034 Uiso 1 1 calc R . .
H2B H 0.7009 0.7576 0.1442 0.034 Uiso 1 1 calc R . .
H2C H 0.5270 0.7915 0.0711 0.034 Uiso 1 1 calc R . .
C3 C 0.54312(17) 0.72630(5) 0.25355(12) 0.0232(2) Uani 1 1 d . . .
H3A H 0.6647 0.7218 0.3245 0.035 Uiso 1 1 calc R . .
H3B H 0.4784 0.7020 0.2709 0.035 Uiso 1 1 calc R . .
H3C H 0.5105 0.7648 0.2514 0.035 Uiso 1 1 calc R . .
C4 C 0.42799(13) 0.62040(4) 0.00816(10) 0.01285(19) Uani 1 1 d . . .
H4 H 0.4816 0.5838 0.0180 0.015 Uiso 1 1 calc R . .
C5 C 0.27803(14) 0.60871(5) 0.01381(11) 0.0179(2) Uani 1 1 d . . .
H5A H 0.2238 0.6437 0.0084 0.027 Uiso 1 1 calc R . .
H5B H 0.3197 0.5900 0.0979 0.027 Uiso 1 1 calc R . .
H5C H 0.1952 0.5850 -0.0613 0.027 Uiso 1 1 calc R . .
C6 C 0.36090(14) 0.64192(5) -0.13095(10) 0.0159(2) Uani 1 1 d . . .
H6A H 0.4562 0.6476 -0.1356 0.024 Uiso 1 1 calc R . .
H6B H 0.3017 0.6771 -0.1475 0.024 Uiso 1 1 calc R . .
H6C H 0.2821 0.6149 -0.1985 0.024 Uiso 1 1 calc R . .
C7 C 1.00606(15) 0.69500(5) 0.35905(12) 0.0201(2) Uani 1 1 d . . .
H7 H 0.8831 0.7026 0.3147 0.024 Uiso 1 1 calc R . .
C8 C 1.05748(16) 0.73483(5) 0.29265(13) 0.0230(2) Uani 1 1 d . . .
H8A H 0.9893 0.7271 0.1968 0.028 Uiso 1 1 calc R . .
H8B H 1.1780 0.7298 0.3324 0.028 Uiso 1 1 calc R . .
H8C H 1.0379 0.7730 0.3065 0.028 Uiso 1 1 calc R . .
C9 C 1.09610(19) 0.71088(6) 0.50542(13) 0.0288(3) Uani 1 1 d . . .
H9A H 1.2185 0.7050 0.5548 0.043 Uiso 1 1 calc R . .
H9B H 1.0532 0.6879 0.5440 0.043 Uiso 1 1 calc R . .
H9C H 1.0743 0.7499 0.5112 0.043 Uiso 1 1 calc R . .
C10 C 1.18305(14) 0.61444(5) 0.38603(12) 0.0190(2) Uani 1 1 d . . .
H10 H 1.2564 0.6457 0.3960 0.023 Uiso 1 1 calc R . .
C11 C 1.27067(15) 0.58663(6) 0.52250(12) 0.0254(3) Uani 1 1 d . . .
H11A H 1.2020 0.5553 0.5148 0.038 Uiso 1 1 calc R . .
H11B H 1.2831 0.6134 0.5867 0.038 Uiso 1 1 calc R . .
H11C H 1.3830 0.5734 0.5532 0.038 Uiso 1 1 calc R . .
C12 C 1.17273(16) 0.57251(6) 0.29053(13) 0.0277(3) Uani 1 1 d . . .
H12A H 1.0941 0.5428 0.2736 0.042 Uiso 1 1 calc R . .
H12B H 1.2856 0.5569 0.3302 0.042 Uiso 1 1 calc R . .
H12C H 1.1318 0.5908 0.2062 0.042 Uiso 1 1 calc R . .
C13 C 0.61966(13) 0.58482(5) 0.38533(11) 0.0163(2) Uani 1 1 d . . .
H13A H 0.5826 0.5478 0.3435 0.020 Uiso 1 1 calc R . .
H13B H 0.5261 0.6114 0.3294 0.020 Uiso 1 1 calc R . .
C14 C 0.66886(14) 0.58331(5) 0.52710(11) 0.0201(2) Uani 1 1 d . . .
H14A H 0.6365 0.5476 0.5448 0.024 Uiso 1 1 calc R . .
H14B H 0.6128 0.6136 0.5407 0.024 Uiso 1 1 calc R . .
C15 C 0.86280(15) 0.59070(5) 0.61833(11) 0.0201(2) Uani 1 1 d . . .
H15A H 0.8947 0.6288 0.6541 0.024 Uiso 1 1 calc R . .
H15C H 0.9177 0.5642 0.6937 0.024 Uiso 1 1 calc R . .
C16 C 0.91142(13) 0.57886(5) 0.52587(10) 0.0160(2) Uani 1 1 d . . .
H16A H 1.0200 0.5971 0.5579 0.019 Uiso 1 1 calc R . .
H16B H 0.9220 0.5386 0.5180 0.019 Uiso 1 1 calc R . .
C21 C 0.72950(17) 0.54656(5) -0.04308(12) 0.0224(2) Uani 1 1 d . . .
H21A H 0.6058 0.5393 -0.1000 0.027 Uiso 1 1 calc R . .
H21B H 0.7896 0.5135 0.0126 0.027 Uiso 1 1 calc R . .
C22 C 0.78859(18) 0.56045(5) -0.12781(13) 0.0239(3) Uani 1 1 d . . .
H22A H 0.7208 0.5406 -0.2142 0.029 Uiso 1 1 calc R . .
H22B H 0.9101 0.5514 -0.0807 0.029 Uiso 1 1 calc R . .
C23 C 0.75851(17) 0.62259(5) -0.14756(12) 0.0232(2) Uani 1 1 d . . .
H23A H 0.8308 0.6400 -0.1691 0.028 Uiso 1 1 calc R . .
H23B H 0.6380 0.6311 -0.2193 0.028 Uiso 1 1 calc R . .
C24 C 0.80850(15) 0.64150(5) -0.01253(11) 0.0171(2) Uani 1 1 d . . .
H24A H 0.9309 0.6507 0.0476 0.020 Uiso 1 1 calc R . .
H24B H 0.7424 0.6745 -0.0223 0.020 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
Sc1 N2 2.0291(9) . ?
Sc1 N1 2.0393(9) . ?
Sc1 O1 2.2451(8) . ?
Sc1 O2 2.2532(8) . ?
Sc1 Cl 2.4525(3) . ?
Sc1 C4 2.8180(10) . ?
Sc1 C7 2.8377(12) . ?
O1 C16 1.4527(12) . ?
O1 C13 1.4530(12) . ?
O2 C24 1.4562(13) . ?
O2 C21 1.4569(13) . ?
N1 C1 1.4678(13) . ?
N1 C4 1.4794(13) . ?
N2 C7 1.4593(14) . ?
N2 C10 1.4708(14) . ?
C1 C3 1.5330(15) . ?
C1 C2 1.5362(16) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.5350(14) . ?
C4 C5 1.5407(15) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.5301(17) . ?
C7 C8 1.5389(16) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.5217(17) . ?
C10 C11 1.5320(16) . ?
C10 H10 1.0000 . ?
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 1.5319(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5382(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5158(15) . ?
C15 H15A 0.9900 . ?
C15 H15C 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C22 1.5161(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.5232(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.5180(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 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
N2 Sc1 N1 123.70(4) . . ?
N2 Sc1 O1 91.87(3) . . ?
N1 Sc1 O1 91.98(3) . . ?
N2 Sc1 O2 92.81(3) . . ?
N1 Sc1 O2 92.68(3) . . ?
O1 Sc1 O2 170.09(3) . . ?
N2 Sc1 Cl 115.19(3) . . ?
N1 Sc1 Cl 121.07(3) . . ?
O1 Sc1 Cl 83.67(2) . . ?
O2 Sc1 Cl 86.43(2) . . ?
N2 Sc1 C4 149.09(3) . . ?
N1 Sc1 C4 30.42(3) . . ?
O1 Sc1 C4 102.75(3) . . ?
O2 Sc1 C4 77.32(3) . . ?
Cl Sc1 C4 93.63(2) . . ?
N2 Sc1 C7 29.33(4) . . ?
N1 Sc1 C7 95.42(4) . . ?
O1 Sc1 C7 85.02(3) . . ?
O2 Sc1 C7 103.22(3) . . ?
Cl Sc1 C7 142.02(3) . . ?
C4 Sc1 C7 124.24(3) . . ?
C16 O1 C13 104.88(8) . . ?
C16 O1 Sc1 122.31(6) . . ?
C13 O1 Sc1 120.76(6) . . ?
C24 O2 C21 109.63(8) . . ?
C24 O2 Sc1 120.14(6) . . ?
C21 O2 Sc1 130.21(6) . . ?
C1 N1 C4 113.31(8) . . ?
C1 N1 Sc1 141.33(7) . . ?
C4 N1 Sc1 105.31(6) . . ?
C7 N2 C10 116.83(9) . . ?
C7 N2 Sc1 107.75(7) . . ?
C10 N2 Sc1 135.40(7) . . ?
N1 C1 C3 111.88(9) . . ?
N1 C1 C2 113.20(9) . . ?
C3 C1 C2 110.12(10) . . ?
N1 C1 H1 107.1 . . ?
C3 C1 H1 107.1 . . ?
C2 C1 H1 107.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C6 114.23(9) . . ?
N1 C4 C5 113.74(9) . . ?
C6 C4 C5 109.68(9) . . ?
N1 C4 Sc1 44.27(4) . . ?
C6 C4 Sc1 124.71(7) . . ?
C5 C4 Sc1 125.60(7) . . ?
N1 C4 H4 106.2 . . ?
C6 C4 H4 106.2 . . ?
C5 C4 H4 106.2 . . ?
Sc1 C4 H4 61.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C9 116.31(10) . . ?
N2 C7 C8 113.63(10) . . ?
C9 C7 C8 110.15(10) . . ?
N2 C7 Sc1 42.92(5) . . ?
C9 C7 Sc1 126.71(8) . . ?
C8 C7 Sc1 123.14(8) . . ?
N2 C7 H7 105.2 . . ?
C9 C7 H7 105.2 . . ?
C8 C7 H7 105.2 . . ?
Sc1 C7 H7 62.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C12 110.97(10) . . ?
N2 C10 C11 113.64(9) . . ?
C12 C10 C11 108.02(11) . . ?
N2 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C14 105.85(8) . . ?
O1 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
O1 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C13 C14 C15 104.55(9) . . ?
C13 C14 H14A 110.8 . . ?
C15 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
C15 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
C16 C15 C14 103.08(9) . . ?
C16 C15 H15A 111.1 . . ?
C14 C15 H15A 111.1 . . ?
C16 C15 H15C 111.1 . . ?
C14 C15 H15C 111.1 . . ?
H15A C15 H15C 109.1 . . ?
O1 C16 C15 103.40(8) . . ?
O1 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
O1 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.0 . . ?
O2 C21 C22 105.09(9) . . ?
O2 C21 H21A 110.7 . . ?
C22 C21 H21A 110.7 . . ?
O2 C21 H21B 110.7 . . ?
C22 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C21 C22 C23 102.34(10) . . ?
C21 C22 H22A 111.3 . . ?
C23 C22 H22A 111.3 . . ?
C21 C22 H22B 111.3 . . ?
C23 C22 H22B 111.3 . . ?
H22A C22 H22B 109.2 . . ?
C24 C23 C22 102.39(9) . . ?
C24 C23 H23A 111.3 . . ?
C22 C23 H23A 111.3 . . ?
C24 C23 H23B 111.3 . . ?
C22 C23 H23B 111.3 . . ?
H23A C23 H23B 109.2 . . ?
O2 C24 C23 105.58(9) . . ?
O2 C24 H24A 110.6 . . ?
C23 C24 H24A 110.6 . . ?
O2 C24 H24B 110.6 . . ?
C23 C24 H24B 110.6 . . ?
H24A C24 H24B 108.8 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.046
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_cmo_ts1561_0m
_database_code_depnum_ccdc_archive 'CCDC 1471666'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H58 La N3 O2'
_chemical_formula_weight         583.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.323(7)
_cell_length_b                   15.083(8)
_cell_length_c                   16.509(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3318(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3213
_cell_measurement_theta_min      2.383
_cell_measurement_theta_max      23.78

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.155
_exptl_absorpt_coefficient_mu    1.309
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8562
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9749
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.384
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2759
_reflns_number_gt                2375
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COSMO v1.61'
_computing_cell_refinement       'APEX2 v2014.1-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
'Disorder, the crystals were of bad quality, and the structure solution was not the best.'

_vrf_PLAT412_cmo_ts1561_0m       
;
PROBLEM: Short Intra XH3 .. XHn  1.87 Ang.  
RESPONSE: The molecule shows a complete disorder
          (see cif file refinement 'details')
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²+0.9463P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2759
_refine_ls_number_parameters     209
_refine_ls_number_restraints     482
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.212
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.5000 0.73467(3) 0.2801(3) 0.04161(19) Uani 1 2 d S TU P A .
O1 O 0.6959(5) 0.7316(5) 0.278(3) 0.093(3) Uani 1 1 d . U . . .
N1 N 0.5000 0.815(3) 0.4018(15) 0.101(5) Uani 1 2 d DS TU P . .
N2 N 0.5000 0.813(2) 0.1571(12) 0.059(3) Uani 1 2 d S TU P . .
N3 N 0.5000 0.5792(7) 0.282(3) 0.082(3) Uani 1 2 d S TU P . .
C1 C 0.5000 0.7808(18) 0.4861(14) 0.119(6) Uani 1 2 d DS TU P B .
H1 H 0.5000 0.8411 0.5113 0.142 Uiso 1 2 calc R U P . .
C2 C 0.5849(14) 0.749(2) 0.5338(19) 0.169(9) Uani 1 1 d D U . . .
H2A H 0.6412 0.7350 0.4977 0.253 Uiso 1 1 calc R U . B .
H2B H 0.5652 0.6950 0.5633 0.253 Uiso 1 1 calc R U . . .
H2C H 0.6054 0.7945 0.5726 0.253 Uiso 1 1 calc R U . . .
C3 C 0.5000 0.911(2) 0.407(2) 0.109(6) Uani 1 2 d DS TU P B .
H3 H 0.5000 0.9196 0.3471 0.131 Uiso 1 2 calc R U P . .
C4 C 0.4027(17) 0.9583(19) 0.4180(17) 0.127(7) Uani 1 1 d D U . . .
H4A H 0.3713 0.9674 0.3649 0.190 Uiso 1 1 calc R U . B .
H4B H 0.4145 1.0158 0.4438 0.190 Uiso 1 1 calc R U . . .
H4C H 0.3583 0.9225 0.4521 0.190 Uiso 1 1 calc R U . . .
C5 C 0.5000 0.908(3) 0.117(2) 0.090(7) Uani 0.55(4) 2 d S TU P A 1
H5 H 0.5000 0.9038 0.0570 0.108 Uiso 0.55(4) 2 calc R U P A 1
C6 C 0.382(3) 0.937(2) 0.153(2) 0.103(7) Uani 0.55(4) 1 d . U P A 1
H6A H 0.3310 0.9000 0.1255 0.155 Uiso 0.55(4) 1 calc R U P A 1
H6B H 0.3687 0.9994 0.1410 0.155 Uiso 0.55(4) 1 calc R U P A 1
H6C H 0.3784 0.9267 0.2112 0.155 Uiso 0.55(4) 1 calc R U P A 1
C5A C 0.5000 0.898(3) 0.178(4) 0.112(9) Uani 0.45(4) 2 d DS TU P A 2
H5A H 0.5000 0.8922 0.2383 0.135 Uiso 0.45(4) 2 calc R U P A 2
C6A C 0.567(3) 0.975(2) 0.168(3) 0.103(7) Uani 0.45(4) 1 d D U P A 2
H6A1 H 0.5267 1.0296 0.1701 0.155 Uiso 0.45(4) 1 calc R U P A 2
H6A2 H 0.6007 0.9713 0.1153 0.155 Uiso 0.45(4) 1 calc R U P A 2
H6A3 H 0.6166 0.9756 0.2113 0.155 Uiso 0.45(4) 1 calc R U P A 2
C7 C 0.5000 0.7435(14) 0.0989(17) 0.095(4) Uani 1 2 d S TU P A .
H7 H 0.5000 0.6870 0.1306 0.115 Uiso 1 2 calc R U P . .
C8 C 0.4022(4) 0.7443(18) 0.0523(15) 0.145(7) Uani 1 1 d D U . . .
H8A H 0.4155 0.7321 -0.0050 0.218 Uiso 1 1 calc R U . A .
H8B H 0.3705 0.8027 0.0576 0.218 Uiso 1 1 calc R U . . .
H8C H 0.3573 0.6988 0.0742 0.218 Uiso 1 1 calc R U . . .
C9 C 0.5000 0.5049(19) 0.2092(17) 0.133(6) Uani 1 2 d DS TU P A .
H9 H 0.5000 0.4505 0.2438 0.159 Uiso 1 2 calc R U P . .
C10 C 0.6058(12) 0.5008(16) 0.1821(13) 0.133(6) Uani 1 1 d D U . . .
H10A H 0.6459 0.4691 0.2226 0.199 Uiso 1 1 calc R U . A .
H10B H 0.6320 0.5611 0.1756 0.199 Uiso 1 1 calc R U . . .
H10C H 0.6096 0.4695 0.1302 0.199 Uiso 1 1 calc R U . . .
C11 C 0.5000 0.5533(16) 0.3641(14) 0.094(4) Uani 1 2 d S TU P A .
H11 H 0.5000 0.6125 0.3914 0.113 Uiso 1 2 calc R U P . .
C12 C 0.4103(4) 0.5085(17) 0.4071(14) 0.130(6) Uani 1 1 d D U . . .
H12A H 0.4159 0.4440 0.4017 0.195 Uiso 1 1 calc R U . A .
H12B H 0.3475 0.5285 0.3821 0.195 Uiso 1 1 calc R U . . .
H12C H 0.4105 0.5246 0.4646 0.195 Uiso 1 1 calc R U . . .
C13 C 0.7592(12) 0.7998(17) 0.294(2) 0.080(7) Uani 0.527(19) 1 d D U P B 1
H13A H 0.7407 0.8277 0.3466 0.096 Uiso 0.527(19) 1 calc R U P B 1
H13B H 0.7547 0.8453 0.2514 0.096 Uiso 0.527(19) 1 calc R U P B 1
C14 C 0.857(2) 0.6722(14) 0.2617(15) 0.077(7) Uani 0.527(19) 1 d D U P B 1
H14A H 0.9136 0.6332 0.2768 0.092 Uiso 0.527(19) 1 calc R U P B 1
H14B H 0.8468 0.6728 0.2023 0.092 Uiso 0.527(19) 1 calc R U P B 1
C15 C 0.8630(18) 0.7644(17) 0.2990(17) 0.080(7) Uani 0.527(19) 1 d D U P B 1
H15A H 0.8861 0.7611 0.3559 0.096 Uiso 0.527(19) 1 calc R U P B 1
H15B H 0.9100 0.8024 0.2681 0.096 Uiso 0.527(19) 1 calc R U P B 1
C16 C 0.7608(13) 0.6537(19) 0.3096(17) 0.091(7) Uani 0.527(19) 1 d . U P B 1
H16A H 0.7719 0.6573 0.3688 0.109 Uiso 0.527(19) 1 calc R U P B 1
H16B H 0.7313 0.5953 0.2958 0.109 Uiso 0.527(19) 1 calc R U P B 1
C13A C 0.763(2) 0.758(2) 0.214(2) 0.077(6) Uani 0.473(19) 1 d . U P B 2
H13C H 0.7470 0.7226 0.1650 0.093 Uiso 0.473(19) 1 calc R U P B 2
H13D H 0.7508 0.8209 0.2011 0.093 Uiso 0.473(19) 1 calc R U P B 2
C14A C 0.860(3) 0.747(3) 0.231(3) 0.081(7) Uani 0.473(19) 1 d . U P B 2
H14C H 0.8958 0.8047 0.2308 0.097 Uiso 0.473(19) 1 calc R U P B 2
H14D H 0.8926 0.7064 0.1923 0.097 Uiso 0.473(19) 1 calc R U P B 2
C15A C 0.856(3) 0.703(3) 0.3256(19) 0.080(8) Uani 0.473(19) 1 d . U P B 2
H15C H 0.8751 0.6394 0.3242 0.096 Uiso 0.473(19) 1 calc R U P B 2
H15D H 0.9032 0.7345 0.3622 0.096 Uiso 0.473(19) 1 calc R U P B 2
C16A C 0.754(2) 0.714(3) 0.353(2) 0.090(7) Uani 0.473(19) 1 d . U P B 2
H16C H 0.7484 0.7636 0.3913 0.108 Uiso 0.473(19) 1 calc R U P B 2
H16D H 0.7297 0.6589 0.3796 0.108 Uiso 0.473(19) 1 calc R U P B 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
La1 N1 2.34(4) . ?
La1 N3 2.345(10) . ?
La1 N2 2.35(3) . ?
La1 O1 2.611(6) 3_655 ?
La1 O1 2.611(6) . ?
La1 C7 2.99(3) . ?
La1 C11 3.07(2) . ?
O1 C13 1.36(3) . ?
O1 C13A 1.44(5) . ?
O1 C16A 1.48(5) . ?
O1 C16 1.55(3) . ?
N1 C3 1.46(5) . ?
N1 C1 1.48(2) . ?
N2 C5A 1.33(6) . ?
N2 C7 1.42(3) . ?
N2 C5 1.58(5) . ?
N3 C11 1.41(5) . ?
N3 C9 1.65(4) . ?
C1 C2 1.462(18) . ?
C1 C2 1.462(18) 3_655 ?
C3 C4 1.486(11) . ?
C3 C4 1.486(11) 3_655 ?
C5 C6 1.73(4) . ?
C5 C6 1.73(4) 3_655 ?
C5A C6A 1.47(2) 3_655 ?
C5A C6A 1.47(2) . ?
C6A C6A 1.77(8) 3_655 ?
C7 C8 1.513(19) . ?
C7 C8 1.513(19) 3_655 ?
C9 C10 1.480(16) . ?
C9 C10 1.480(16) 3_655 ?
C11 C12 1.546(19) 3_655 ?
C11 C12 1.546(19) . ?
C13 C15 1.48(2) . ?
C14 C15 1.52(2) . ?
C14 C16 1.53(3) . ?
C13A C14A 1.33(5) . ?
C14A C15A 1.70(5) . ?
C15A C16A 1.45(5) . ?

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
N1 La1 N3 120.1(15) . . ?
N1 La1 N2 118.9(5) . . ?
N3 La1 N2 121.0(13) . . ?
N1 La1 O1 91.2(9) . 3_655 ?
N3 La1 O1 88.99(15) . 3_655 ?
N2 La1 O1 89.8(8) . 3_655 ?
N1 La1 O1 91.2(9) . . ?
N3 La1 O1 88.99(15) . . ?
N2 La1 O1 89.8(8) . . ?
O1 La1 O1 177.4(13) 3_655 . ?
N1 La1 C7 146.5(10) . . ?
N3 La1 C7 93.5(12) . . ?
N2 La1 C7 27.5(7) . . ?
O1 La1 C7 89.3(10) 3_655 . ?
O1 La1 C7 89.3(10) . . ?
N1 La1 C11 94.1(10) . . ?
N3 La1 C11 26.0(12) . . ?
N2 La1 C11 147.0(7) . . ?
O1 La1 C11 89.4(4) 3_655 . ?
O1 La1 C11 89.4(4) . . ?
C7 La1 C11 119.4(6) . . ?
C13A O1 C16A 109.7(17) . . ?
C13 O1 C16 99(2) . . ?
C13 O1 La1 127.2(12) . . ?
C13A O1 La1 129(2) . . ?
C16A O1 La1 121(2) . . ?
C16 O1 La1 124.5(12) . . ?
C3 N1 C1 107(3) . . ?
C3 N1 La1 125(2) . . ?
C1 N1 La1 129(3) . . ?
C5A N2 C7 152(4) . . ?
C7 N2 C5 113(3) . . ?
C5A N2 La1 105(3) . . ?
C7 N2 La1 103(2) . . ?
C5 N2 La1 145(2) . . ?
C11 N3 C9 121.0(19) . . ?
C11 N3 La1 107(2) . . ?
C9 N3 La1 132(2) . . ?
C2 C1 C2 101(2) . 3_655 ?
C2 C1 N1 128.4(14) . . ?
C2 C1 N1 128.4(14) 3_655 . ?
N1 C3 C4 118.8(17) . . ?
N1 C3 C4 118.8(17) . 3_655 ?
C4 C3 C4 121(4) . 3_655 ?
N2 C5 C6 94.9(16) . . ?
N2 C5 C6 94.9(16) . 3_655 ?
C6 C5 C6 131(4) . 3_655 ?
N2 C5A C6A 137(3) . 3_655 ?
N2 C5A C6A 137(3) . . ?
C6A C5A C6A 74(4) 3_655 . ?
C5A C6A C6A 53.0(18) . 3_655 ?
N2 C7 C8 109.8(14) . . ?
N2 C7 C8 109.8(14) . 3_655 ?
C8 C7 C8 119(2) . 3_655 ?
N2 C7 La1 49.9(15) . . ?
C8 C7 La1 120.5(12) . . ?
C8 C7 La1 120.5(12) 3_655 . ?
C10 C9 C10 145(3) . 3_655 ?
C10 C9 N3 104.4(14) . . ?
C10 C9 N3 104.4(14) 3_655 . ?
N3 C11 C12 124.2(12) . 3_655 ?
N3 C11 C12 124.2(12) . . ?
C12 C11 C12 101.4(17) 3_655 . ?
N3 C11 La1 46.9(11) . . ?
C12 C11 La1 126.7(10) 3_655 . ?
C12 C11 La1 126.7(10) . . ?
O1 C13 C15 108.4(19) . . ?
C15 C14 C16 90(2) . . ?
C13 C15 C14 105(2) . . ?
C14 C16 O1 98.8(19) . . ?
C14A C13A O1 114(3) . . ?
C13A C14A C15A 102(3) . . ?
C16A C15A C14A 106(3) . . ?
C15A C16A O1 105(3) . . ?

_refine_diff_density_max         1.132
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.125

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_5d_(ohlu1a07)
_database_code_depnum_ccdc_archive 'CCDC 1471667'
_audit_update_record             
;
2016-05-25 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H72 Cl2 Lu2 N4 O2'
_chemical_formula_weight         965.77

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'
Cl Cl 0.1484 0.1585 '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'
Lu Lu -0.4720 5.8584 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.5111(3)
_cell_length_b                   28.9345(6)
_cell_length_c                   32.5140(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.5440(10)
_cell_angle_gamma                90
_cell_volume                     12496.3(5)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9708
_cell_measurement_theta_min      4.53
_cell_measurement_theta_max      60.93

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             5808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.195
_exptl_absorpt_coefficient_mu    4.870
_shelx_estimated_absorpt_T_min   0.370
_shelx_estimated_absorpt_T_max   0.450
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9480
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Smart Apex II Duo'
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            530264
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.274
_diffrn_reflns_theta_max         30.666
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             72956
_reflns_number_gt                64801
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
 
 Showed the same problems as 5b:
 The structure was also calculated in a big cell with 6 molecules in
 the asymmetric unit. A lot of disorder was calculated. 
 There are still some high 
 'Uiso(max)/Uiso(min)' for some C Atoms, but it was not possible to 
 split them, because there was no
 electron density given for a disorder model.
 
 Also calculation in a smaller cell leads to a highly
 disordered molecule and high R values.
 
 Calculations in the centrosymmetric space group P21/c doesn't 
 lead to a reasonable solution and refinement.
 The refinement in Pc has been done with a Twin option for 
 racemic twinning.  
;

_vrf_PLAT971_5d_ohlu1a07         
;
PROBLEM: Check Calcd Residual Density  0.76A From   Lu3  3.42 eA-3  
RESPONSE: Rest electron densities are found near to all Lu.
          Bad crystal quality and therefore absorption problems may 
		  cause this Alerts (see cif file).  
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+53.4579P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.495(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         72956
_refine_ls_number_parameters     2443
_refine_ls_number_restraints     3806
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6111(7) 0.0530(3) 0.7571(3) 0.0286(15) Uani 1 1 d . U . . .
H1 H 0.6353 0.0487 0.7301 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6866(9) 0.0260(4) 0.7904(3) 0.043(2) Uani 1 1 d . U . . .
H2A H 0.7553 0.0366 0.7898 0.064 Uiso 1 1 calc R U . . .
H2B H 0.6813 -0.0071 0.7842 0.064 Uiso 1 1 calc R U . . .
H2C H 0.6708 0.0317 0.8182 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5061(8) 0.0303(4) 0.7509(3) 0.039(2) Uani 1 1 d . U . . .
H3A H 0.4853 0.0269 0.7781 0.059 Uiso 1 1 calc R U . . .
H3B H 0.5088 -0.0002 0.7380 0.059 Uiso 1 1 calc R U . . .
H3C H 0.4575 0.0498 0.7326 0.059 Uiso 1 1 calc R U . . .
C4 C 0.5769(6) 0.1146(3) 0.8035(3) 0.0263(16) Uani 1 1 d . U . . .
H4 H 0.5766 0.0863 0.8210 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4702(8) 0.1355(4) 0.7946(4) 0.049(3) Uani 1 1 d . U . . .
H5A H 0.4699 0.1632 0.7772 0.074 Uiso 1 1 calc R U . . .
H5B H 0.4500 0.1438 0.8211 0.074 Uiso 1 1 calc R U . . .
H5C H 0.4229 0.1127 0.7799 0.074 Uiso 1 1 calc R U . . .
C6 C 0.6450(9) 0.1506(4) 0.8281(3) 0.043(2) Uani 1 1 d . U . . .
H6A H 0.7134 0.1381 0.8357 0.064 Uiso 1 1 calc R U . . .
H6B H 0.6196 0.1584 0.8537 0.064 Uiso 1 1 calc R U . . .
H6C H 0.6459 0.1784 0.8111 0.064 Uiso 1 1 calc R U . . .
C7 C 1.0036(6) 0.0955(3) 0.8237(3) 0.0236(15) Uani 1 1 d . U . . .
H7 H 0.9582 0.0800 0.7999 0.028 Uiso 1 1 calc R U . . .
C8 C 1.0716(8) 0.0572(3) 0.8457(3) 0.033(2) Uani 1 1 d . U . . .
H8A H 1.1095 0.0431 0.8259 0.049 Uiso 1 1 calc R U . . .
H8B H 1.0302 0.0335 0.8560 0.049 Uiso 1 1 calc R U . . .
H8C H 1.1186 0.0703 0.8693 0.049 Uiso 1 1 calc R U . . .
C9 C 0.9341(7) 0.1140(4) 0.8523(3) 0.035(2) Uani 1 1 d . U . . .
H9A H 0.9744 0.1302 0.8761 0.052 Uiso 1 1 calc R U . . .
H9B H 0.8983 0.0882 0.8625 0.052 Uiso 1 1 calc R U . . .
H9C H 0.8852 0.1355 0.8366 0.052 Uiso 1 1 calc R U . . .
C10 C 1.1260(6) 0.1586(3) 0.8351(2) 0.0186(14) Uani 1 1 d . U . . .
H10 H 1.1214 0.1471 0.8637 0.022 Uiso 1 1 calc R U . . .
C11 C 1.0970(7) 0.2098(3) 0.8328(3) 0.0275(18) Uani 1 1 d . U . . .
H11A H 1.1066 0.2225 0.8058 0.041 Uiso 1 1 calc R U . . .
H11B H 1.1396 0.2266 0.8555 0.041 Uiso 1 1 calc R U . . .
H11C H 1.0263 0.2130 0.8354 0.041 Uiso 1 1 calc R U . . .
C12 C 1.2366(6) 0.1528(3) 0.8289(3) 0.0274(18) Uani 1 1 d . U . . .
H12A H 1.2556 0.1201 0.8319 0.041 Uiso 1 1 calc R U . . .
H12B H 1.2813 0.1710 0.8499 0.041 Uiso 1 1 calc R U . . .
H12C H 1.2427 0.1635 0.8009 0.041 Uiso 1 1 calc R U . . .
C13 C 0.5169(7) 0.1053(3) 0.6317(3) 0.0306(18) Uani 1 1 d . U . . .
H13 H 0.5073 0.1155 0.6019 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6179(9) 0.1969(4) 0.6084(4) 0.052(3) Uani 1 1 d . U . . .
H14A H 0.5532 0.1883 0.5913 0.078 Uiso 1 1 calc R U . . .
H14B H 0.6618 0.2099 0.5904 0.078 Uiso 1 1 calc R U . . .
H14C H 0.6069 0.2200 0.6291 0.078 Uiso 1 1 calc R U . . .
C15 C 0.7075(9) 0.1209(5) 0.5999(3) 0.054(3) Uani 1 1 d . U . . .
H15A H 0.7444 0.0954 0.6156 0.082 Uiso 1 1 calc R U . . .
H15B H 0.7526 0.1379 0.5848 0.082 Uiso 1 1 calc R U . . .
H15C H 0.6507 0.1086 0.5798 0.082 Uiso 1 1 calc R U . . .
C16 C 0.6677(8) 0.1542(4) 0.6307(3) 0.0338(17) Uani 1 1 d . U . . .
H16 H 0.7281 0.1654 0.6507 0.041 Uiso 1 1 calc R U . . .
C17 C 0.4193(8) 0.1156(4) 0.6485(4) 0.044(3) Uani 1 1 d . U . . .
H17A H 0.4299 0.1088 0.6785 0.065 Uiso 1 1 calc R U . . .
H17B H 0.3644 0.0964 0.6337 0.065 Uiso 1 1 calc R U . . .
H17C H 0.4017 0.1483 0.6439 0.065 Uiso 1 1 calc R U . . .
C18 C 0.5375(9) 0.0530(4) 0.6335(3) 0.039(2) Uani 1 1 d . U . . .
H18A H 0.6060 0.0472 0.6288 0.058 Uiso 1 1 calc R U . . .
H18B H 0.4891 0.0374 0.6117 0.058 Uiso 1 1 calc R U . . .
H18C H 0.5306 0.0411 0.6610 0.058 Uiso 1 1 calc R U . . .
C19 C 1.1249(7) 0.1987(3) 0.7138(3) 0.0259(15) Uani 1 1 d . U . . .
H19 H 1.1185 0.1983 0.7439 0.031 Uiso 1 1 calc R U . . .
C20 C 1.0890(8) 0.2459(3) 0.6977(3) 0.037(2) Uani 1 1 d . U . . .
H20A H 1.1062 0.2508 0.6701 0.055 Uiso 1 1 calc R U . . .
H20B H 1.1216 0.2696 0.7171 0.055 Uiso 1 1 calc R U . . .
H20C H 1.0158 0.2478 0.6956 0.055 Uiso 1 1 calc R U . . .
C21 C 1.2391(7) 0.1948(4) 0.7135(3) 0.036(2) Uani 1 1 d . U . . .
H21A H 1.2640 0.1649 0.7253 0.054 Uiso 1 1 calc R U . . .
H21B H 1.2749 0.2198 0.7304 0.054 Uiso 1 1 calc R U . . .
H21C H 1.2507 0.1972 0.6847 0.054 Uiso 1 1 calc R U . . .
C22 C 1.0604(8) 0.1530(4) 0.6490(3) 0.0366(19) Uani 1 1 d . U . . .
H22W H 1.1105 0.1775 0.6457 0.044 Uiso 0.33(2) 1 calc R U P A 1
H22X H 1.1237 0.1638 0.6402 0.044 Uiso 0.67(2) 1 calc R U P A 2
C23 C 0.9646(11) 0.1790(6) 0.6235(4) 0.075(4) Uani 1 1 d . U . . .
H23A H 0.9031 0.1653 0.6301 0.112 Uiso 1 1 calc R U . . .
H23B H 0.9641 0.1760 0.5934 0.112 Uiso 1 1 calc R U . . .
H23C H 0.9676 0.2118 0.6311 0.112 Uiso 1 1 calc R U . . .
C24 C 1.127(3) 0.1115(13) 0.6412(11) 0.053(3) Uani 0.33(2) 1 d . U P A 1
H24A H 1.1936 0.1146 0.6589 0.079 Uiso 0.33(2) 1 calc R U P A 1
H24B H 1.1336 0.1109 0.6117 0.079 Uiso 0.33(2) 1 calc R U P A 1
H24C H 1.0955 0.0827 0.6482 0.079 Uiso 0.33(2) 1 calc R U P A 1
C24A C 1.0369(17) 0.1033(7) 0.6356(5) 0.053(3) Uani 0.67(2) 1 d . U P A 2
H24D H 1.0944 0.0836 0.6469 0.079 Uiso 0.67(2) 1 calc R U P A 2
H24E H 1.0237 0.1014 0.6050 0.079 Uiso 0.67(2) 1 calc R U P A 2
H24F H 0.9773 0.0928 0.6462 0.079 Uiso 0.67(2) 1 calc R U P A 2
C25 C 0.6484(7) 0.2508(3) 0.7485(3) 0.0281(17) Uani 1 1 d . U . . .
H25A H 0.6924 0.2681 0.7327 0.034 Uiso 1 1 calc R U . . .
H25B H 0.6870 0.2431 0.7766 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5543(7) 0.2783(4) 0.7516(3) 0.0362(19) Uani 1 1 d . U . . .
H26A H 0.5690 0.3118 0.7541 0.043 Uiso 1 1 calc R U . . .
H26B H 0.5252 0.2683 0.7760 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4830(8) 0.2673(4) 0.7105(4) 0.041(2) Uani 1 1 d . U . . .
H27A H 0.4119 0.2727 0.7129 0.049 Uiso 1 1 calc R U . . .
H27B H 0.4994 0.2859 0.6872 0.049 Uiso 1 1 calc R U . . .
C28 C 0.5028(7) 0.2175(3) 0.7049(3) 0.0346(18) Uani 1 1 d . U . . .
H28A H 0.4945 0.2098 0.6748 0.042 Uiso 1 1 calc R U . . .
H28B H 0.4559 0.1983 0.7176 0.042 Uiso 1 1 calc R U . . .
C29 C 1.1827(7) 0.0575(3) 0.7432(3) 0.0316(18) Uani 1 1 d . U . . .
H29A H 1.2075 0.0665 0.7727 0.038 Uiso 1 1 calc R U . . .
H29B H 1.2096 0.0794 0.7247 0.038 Uiso 1 1 calc R U . . .
C30 C 1.2137(8) 0.0094(4) 0.7356(4) 0.043(2) Uani 1 1 d . U . . .
H30A H 1.2310 0.0067 0.7074 0.052 Uiso 1 1 calc R U . . .
H30B H 1.2731 0.0004 0.7567 0.052 Uiso 1 1 calc R U . . .
C31 C 1.1264(8) -0.0203(4) 0.7391(4) 0.039(2) Uani 1 1 d . U . . .
H31A H 1.1271 -0.0294 0.7685 0.046 Uiso 1 1 calc R U . . .
H31B H 1.1258 -0.0485 0.7218 0.046 Uiso 1 1 calc R U . . .
C32 C 1.0350(7) 0.0109(3) 0.7224(3) 0.0327(18) Uani 1 1 d . U . . .
H32A H 1.0146 0.0079 0.6917 0.039 Uiso 1 1 calc R U . . .
H32B H 0.9769 0.0030 0.7357 0.039 Uiso 1 1 calc R U . . .
C101 C -0.1513(7) 0.0598(3) 0.4025(3) 0.0272(16) Uani 1 1 d . U . . .
H101 H -0.1435 0.0632 0.3727 0.033 Uiso 1 1 calc R U . . .
C102 C -0.2645(7) 0.0661(4) 0.4033(4) 0.040(2) Uani 1 1 d . U . . .
H10A H -0.2784 0.0561 0.4305 0.059 Uiso 1 1 calc R U . . .
H10B H -0.3042 0.0474 0.3811 0.059 Uiso 1 1 calc R U . . .
H10C H -0.2828 0.0987 0.3988 0.059 Uiso 1 1 calc R U . . .
C103 C -0.1161(8) 0.0110(4) 0.4158(4) 0.038(2) Uani 1 1 d . U . . .
H10D H -0.0450 0.0076 0.4138 0.057 Uiso 1 1 calc R U . . .
H10E H -0.1564 -0.0115 0.3974 0.057 Uiso 1 1 calc R U . . .
H10F H -0.1245 0.0057 0.4447 0.057 Uiso 1 1 calc R U . . .
C104 C -0.0839(7) 0.0954(4) 0.4715(3) 0.0332(18) Uani 1 1 d . U . . .
H104 H -0.1302 0.0707 0.4781 0.040 Uiso 1 1 calc R U . . .
C105 C -0.1180(13) 0.1428(5) 0.4877(4) 0.072(4) Uani 1 1 d . U . . .
H10G H -0.0665 0.1663 0.4861 0.108 Uiso 1 1 calc R U . . .
H10H H -0.1269 0.1395 0.5168 0.108 Uiso 1 1 calc R U . . .
H10I H -0.1818 0.1523 0.4703 0.108 Uiso 1 1 calc R U . . .
C106 C 0.0198(10) 0.0868(6) 0.4964(4) 0.070(4) Uani 1 1 d . U . . .
H10J H 0.0142 0.0736 0.5237 0.105 Uiso 1 1 calc R U . . .
H10K H 0.0570 0.1160 0.5005 0.105 Uiso 1 1 calc R U . . .
H10L H 0.0557 0.0650 0.4812 0.105 Uiso 1 1 calc R U . . .
C107 C 0.4709(6) 0.1390(3) 0.4929(3) 0.0266(16) Uani 1 1 d . U . . .
H107 H 0.4801 0.1271 0.5222 0.032 Uiso 1 1 calc R U . . .
C108 C 0.5688(7) 0.1314(4) 0.4777(3) 0.034(2) Uani 1 1 d . U . . .
H10M H 0.5927 0.0999 0.4846 0.052 Uiso 1 1 calc R U . . .
H10N H 0.6191 0.1535 0.4914 0.052 Uiso 1 1 calc R U . . .
H10O H 0.5581 0.1358 0.4474 0.052 Uiso 1 1 calc R U . . .
C109 C 0.4496(8) 0.1898(3) 0.4944(3) 0.0320(19) Uani 1 1 d . U . . .
H10P H 0.4482 0.2034 0.4667 0.048 Uiso 1 1 calc R U . . .
H10Q H 0.5024 0.2048 0.5147 0.048 Uiso 1 1 calc R U . . .
H10R H 0.3842 0.1945 0.5027 0.048 Uiso 1 1 calc R U . . .
C110 C 0.3277(7) 0.0858(3) 0.4939(3) 0.0274(15) Uani 1 1 d . U . . .
H110 H 0.2685 0.0733 0.4740 0.033 Uiso 1 1 calc R U . . .
C111 C 0.2837(7) 0.1145(4) 0.5263(3) 0.037(2) Uani 1 1 d . U . . .
H11D H 0.3388 0.1284 0.5463 0.055 Uiso 1 1 calc R U . . .
H11E H 0.2440 0.0943 0.5413 0.055 Uiso 1 1 calc R U . . .
H11F H 0.2406 0.1390 0.5120 0.055 Uiso 1 1 calc R U . . .
C112 C 0.3841(8) 0.0445(4) 0.5141(3) 0.038(2) Uani 1 1 d . U . . .
H11G H 0.4093 0.0263 0.4928 0.056 Uiso 1 1 calc R U . . .
H11H H 0.3389 0.0255 0.5274 0.056 Uiso 1 1 calc R U . . .
H11I H 0.4409 0.0549 0.5353 0.056 Uiso 1 1 calc R U . . .
C113 C -0.0101(7) 0.1731(3) 0.3061(3) 0.0251(14) Uani 1 1 d . U . . .
H113 H 0.0329 0.1865 0.3316 0.030 Uiso 1 1 calc R U . . .
C114 C 0.0639(7) 0.1562(4) 0.2778(3) 0.032(2) Uani 1 1 d . U . . .
H11J H 0.1036 0.1302 0.2913 0.047 Uiso 1 1 calc R U . . .
H11K H 0.1092 0.1815 0.2735 0.047 Uiso 1 1 calc R U . . .
H11L H 0.0256 0.1462 0.2507 0.047 Uiso 1 1 calc R U . . .
C115 C -0.0734(7) 0.2135(3) 0.2845(3) 0.033(2) Uani 1 1 d . U . . .
H11M H -0.1242 0.2016 0.2615 0.049 Uiso 1 1 calc R U . . .
H11N H -0.0295 0.2354 0.2734 0.049 Uiso 1 1 calc R U . . .
H11O H -0.1069 0.2293 0.3049 0.049 Uiso 1 1 calc R U . . .
C116 C -0.1378(6) 0.1129(3) 0.2867(3) 0.0253(15) Uani 1 1 d . U . . .
H116 H -0.1313 0.1284 0.2599 0.030 Uiso 1 1 calc R U . . .
C117 C -0.2479(6) 0.1169(3) 0.2918(3) 0.0298(19) Uani 1 1 d . U . . .
H11P H -0.2580 0.0994 0.3165 0.045 Uiso 1 1 calc R U . . .
H11Q H -0.2916 0.1044 0.2669 0.045 Uiso 1 1 calc R U . . .
H11R H -0.2645 0.1495 0.2952 0.045 Uiso 1 1 calc R U . . .
C118 C -0.1084(8) 0.0626(4) 0.2834(3) 0.038(2) Uani 1 1 d . U . . .
H11S H -0.0365 0.0606 0.2822 0.057 Uiso 1 1 calc R U . . .
H11T H -0.1479 0.0491 0.2580 0.057 Uiso 1 1 calc R U . . .
H11U H -0.1216 0.0456 0.3079 0.057 Uiso 1 1 calc R U . . .
C119 C 0.3844(7) 0.1906(3) 0.3704(3) 0.0249(15) Uani 1 1 d . U . . .
H119 H 0.3683 0.1928 0.3992 0.030 Uiso 1 1 calc R U . . .
C120 C 0.4910(8) 0.2107(4) 0.3740(4) 0.043(2) Uani 1 1 d . U . . .
H12D H 0.5392 0.1908 0.3921 0.064 Uiso 1 1 calc R U . . .
H12E H 0.4930 0.2418 0.3862 0.064 Uiso 1 1 calc R U . . .
H12F H 0.5089 0.2124 0.3462 0.064 Uiso 1 1 calc R U . . .
C121 C 0.3075(8) 0.2224(3) 0.3430(3) 0.036(2) Uani 1 1 d . U . . .
H12G H 0.3243 0.2248 0.3150 0.054 Uiso 1 1 calc R U . . .
H12H H 0.3096 0.2532 0.3557 0.054 Uiso 1 1 calc R U . . .
H12I H 0.2398 0.2094 0.3408 0.054 Uiso 1 1 calc R U . . .
C122 C 0.3949(6) 0.1307(3) 0.3175(3) 0.0211(15) Uani 1 1 d . U . . .
H122 H 0.3807 0.1588 0.2995 0.025 Uiso 1 1 calc R U . . .
C123 C 0.3269(8) 0.0924(4) 0.2972(3) 0.034(2) Uani 1 1 d . U . . .
H12J H 0.3358 0.0650 0.3152 0.051 Uiso 1 1 calc R U . . .
H12K H 0.3440 0.0848 0.2699 0.051 Uiso 1 1 calc R U . . .
H12L H 0.2566 0.1026 0.2932 0.051 Uiso 1 1 calc R U . . .
C124 C 0.5075(7) 0.1169(4) 0.3187(4) 0.045(3) Uani 1 1 d . U . . .
H12M H 0.5516 0.1398 0.3349 0.067 Uiso 1 1 calc R U . . .
H12N H 0.5210 0.1157 0.2901 0.067 Uiso 1 1 calc R U . . .
H12O H 0.5203 0.0864 0.3318 0.067 Uiso 1 1 calc R U . . .
C125 C 0.4778(7) 0.0303(3) 0.4095(3) 0.0330(18) Uani 1 1 d . U . . .
H123 H 0.5007 0.0418 0.4384 0.040 Uiso 0.717(19) 1 calc R U P B 1
H124 H 0.5147 0.0473 0.3906 0.040 Uiso 0.717(19) 1 calc R U P B 1
H125 H 0.4955 0.0194 0.4388 0.040 Uiso 0.283(19) 1 calc R U P B 2
H126 H 0.5161 0.0588 0.4061 0.040 Uiso 0.283(19) 1 calc R U P B 2
C126 C 0.4968(10) -0.0202(5) 0.4073(5) 0.032(2) Uani 0.717(19) 1 d . U P B 1
H12R H 0.4899 -0.0361 0.4337 0.038 Uiso 0.717(19) 1 calc R U P B 1
H12S H 0.5642 -0.0268 0.4008 0.038 Uiso 0.717(19) 1 calc R U P B 1
C12A C 0.496(3) -0.0090(12) 0.3767(12) 0.032(3) Uani 0.283(19) 1 d . U P B 2
H12T H 0.5075 0.0050 0.3503 0.039 Uiso 0.283(19) 1 calc R U P B 2
H12U H 0.5541 -0.0285 0.3885 0.039 Uiso 0.283(19) 1 calc R U P B 2
C127 C 0.4099(8) -0.0343(4) 0.3700(3) 0.0364(19) Uani 1 1 d . U . . .
H12V H 0.4278 -0.0266 0.3426 0.044 Uiso 0.717(19) 1 calc R U P B 1
H12W H 0.3945 -0.0677 0.3708 0.044 Uiso 0.717(19) 1 calc R U P B 1
H12P H 0.4181 -0.0616 0.3887 0.044 Uiso 0.283(19) 1 calc R U P B 2
H12Q H 0.3961 -0.0455 0.3407 0.044 Uiso 0.283(19) 1 calc R U P B 2
C128 C 0.3224(7) -0.0053(3) 0.3783(3) 0.0265(16) Uani 1 1 d . U . . .
H12X H 0.2747 0.0011 0.3520 0.032 Uiso 1 1 calc R U . . .
H12Y H 0.2860 -0.0212 0.3980 0.032 Uiso 1 1 calc R U . . .
C129 C -0.1856(7) 0.2063(3) 0.3863(3) 0.0301(17) Uani 1 1 d . U . . .
H121 H -0.2194 0.1796 0.3969 0.036 Uiso 0.665(17) 1 calc R U P C 1
H127 H -0.2052 0.2071 0.3554 0.036 Uiso 0.665(17) 1 calc R U P C 1
H128 H -0.2205 0.1960 0.4089 0.036 Uiso 0.335(17) 1 calc R U P C 2
H129 H -0.2112 0.1884 0.3606 0.036 Uiso 0.335(17) 1 calc R U P C 2
C130 C -0.2142(11) 0.2496(5) 0.4047(5) 0.032(2) Uani 0.665(17) 1 d . U P C 1
H13A H -0.2310 0.2442 0.4327 0.038 Uiso 0.665(17) 1 calc R U P C 1
H13B H -0.2724 0.2643 0.3865 0.038 Uiso 0.665(17) 1 calc R U P C 1
C13A C -0.197(2) 0.2607(10) 0.3783(10) 0.032(2) Uani 0.335(17) 1 d . U P C 2
H13C H -0.1902 0.2687 0.3494 0.038 Uiso 0.335(17) 1 calc R U P C 2
H13D H -0.2637 0.2717 0.3832 0.038 Uiso 0.335(17) 1 calc R U P C 2
C131 C -0.1188(8) 0.2795(4) 0.4077(4) 0.041(2) Uani 1 1 d . U . . .
H131 H -0.1195 0.2970 0.3815 0.049 Uiso 0.665(17) 1 calc R U P C 1
H132 H -0.1135 0.3017 0.4312 0.049 Uiso 0.665(17) 1 calc R U P C 1
H133 H -0.1422 0.2858 0.4343 0.049 Uiso 0.335(17) 1 calc R U P C 2
H134 H -0.0963 0.3091 0.3971 0.049 Uiso 0.335(17) 1 calc R U P C 2
C132 C -0.0331(7) 0.2458(3) 0.4151(3) 0.0289(17) Uani 1 1 d . U . . .
H13G H 0.0212 0.2557 0.4003 0.035 Uiso 1 1 calc R U . . .
H13H H -0.0050 0.2432 0.4453 0.035 Uiso 1 1 calc R U . . .
C201 C 0.3359(6) 0.3239(3) 0.4704(3) 0.0241(15) Uani 1 1 d . U . . .
H201 H 0.3792 0.3100 0.4956 0.029 Uiso 1 1 calc R U . . .
C202 C 0.2695(7) 0.2844(3) 0.4491(3) 0.0321(19) Uani 1 1 d . U . . .
H20D H 0.2333 0.2702 0.4693 0.048 Uiso 1 1 calc R U . . .
H20E H 0.3120 0.2612 0.4389 0.048 Uiso 1 1 calc R U . . .
H20F H 0.2210 0.2967 0.4255 0.048 Uiso 1 1 calc R U . . .
C203 C 0.4080(7) 0.3405(4) 0.4423(3) 0.037(2) Uani 1 1 d . U . . .
H20G H 0.3692 0.3527 0.4161 0.055 Uiso 1 1 calc R U . . .
H20H H 0.4497 0.3146 0.4362 0.055 Uiso 1 1 calc R U . . .
H20I H 0.4513 0.3650 0.4566 0.055 Uiso 1 1 calc R U . . .
C204 C 0.2103(6) 0.3855(3) 0.4527(3) 0.0212(14) Uani 1 1 d . U . . .
H204 H 0.2185 0.3712 0.4256 0.025 Uiso 1 1 calc R U . . .
C205 C 0.0996(6) 0.3795(3) 0.4568(3) 0.0256(17) Uani 1 1 d . U . . .
H20J H 0.0816 0.3467 0.4543 0.038 Uiso 1 1 calc R U . . .
H20K H 0.0566 0.3969 0.4345 0.038 Uiso 1 1 calc R U . . .
H20L H 0.0898 0.3911 0.4841 0.038 Uiso 1 1 calc R U . . .
C206 C 0.2373(7) 0.4357(3) 0.4507(3) 0.031(2) Uani 1 1 d . U . . .
H20M H 0.2291 0.4510 0.4767 0.047 Uiso 1 1 calc R U . . .
H20N H 0.1930 0.4503 0.4270 0.047 Uiso 1 1 calc R U . . .
H20O H 0.3074 0.4385 0.4470 0.047 Uiso 1 1 calc R U . . .
C207 C 0.1942(7) 0.4347(3) 0.5690(3) 0.0251(16) Uani 1 1 d . U . . .
H207 H 0.2026 0.4313 0.5392 0.030 Uiso 1 1 calc R U . . .
C208 C 0.2209(8) 0.4834(3) 0.5801(3) 0.033(2) Uani 1 1 d . U . . .
H20P H 0.2062 0.4901 0.6079 0.050 Uiso 1 1 calc R U . . .
H20Q H 0.1814 0.5040 0.5595 0.050 Uiso 1 1 calc R U . . .
H20R H 0.2928 0.4882 0.5803 0.050 Uiso 1 1 calc R U . . .
C209 C 0.0819(6) 0.4268(4) 0.5685(3) 0.0293(19) Uani 1 1 d . U . . .
H20S H 0.0662 0.3939 0.5641 0.044 Uiso 1 1 calc R U . . .
H20T H 0.0422 0.4448 0.5458 0.044 Uiso 1 1 calc R U . . .
H20U H 0.0655 0.4367 0.5953 0.044 Uiso 1 1 calc R U . . .
C210 C 0.2627(7) 0.3992(4) 0.6366(3) 0.0312(17) Uani 1 1 d . U . . .
H210 H 0.1982 0.4119 0.6429 0.037 Uiso 0.34(2) 1 calc R U P D 1
H211 H 0.2203 0.4256 0.6432 0.037 Uiso 0.66(2) 1 calc R U P D 2
C211 C 0.282(3) 0.3518(13) 0.6550(11) 0.045(3) Uani 0.34(2) 1 d . U P D 1
H21D H 0.2277 0.3309 0.6424 0.068 Uiso 0.34(2) 1 calc R U P D 1
H21E H 0.2845 0.3532 0.6853 0.068 Uiso 0.34(2) 1 calc R U P D 1
H21F H 0.3464 0.3402 0.6494 0.068 Uiso 0.34(2) 1 calc R U P D 1
C212 C 0.362(3) 0.4330(14) 0.6589(11) 0.041(6) Uani 0.34(2) 1 d . U P D 1
H21G H 0.4217 0.4137 0.6669 0.061 Uiso 0.34(2) 1 calc R U P D 1
H21H H 0.3456 0.4482 0.6839 0.061 Uiso 0.34(2) 1 calc R U P D 1
H21I H 0.3744 0.4565 0.6388 0.061 Uiso 0.34(2) 1 calc R U P D 1
C21A C 0.3680(13) 0.4060(8) 0.6617(5) 0.047(4) Uani 0.66(2) 1 d . U P D 2
H21J H 0.4061 0.3771 0.6619 0.071 Uiso 0.66(2) 1 calc R U P D 2
H21K H 0.3638 0.4146 0.6905 0.071 Uiso 0.66(2) 1 calc R U P D 2
H21L H 0.4021 0.4305 0.6489 0.071 Uiso 0.66(2) 1 calc R U P D 2
C21B C 0.2186(17) 0.3543(7) 0.6515(5) 0.045(3) Uani 0.66(2) 1 d . U P D 2
H21M H 0.1520 0.3486 0.6345 0.068 Uiso 0.66(2) 1 calc R U P D 2
H21N H 0.2125 0.3575 0.6809 0.068 Uiso 0.66(2) 1 calc R U P D 2
H21O H 0.2633 0.3284 0.6485 0.068 Uiso 0.66(2) 1 calc R U P D 2
C213 C 0.6765(7) 0.4049(3) 0.6596(3) 0.0233(14) Uani 1 1 d . U . . .
H213 H 0.6188 0.4181 0.6393 0.028 Uiso 1 1 calc R U . . .
C214 C 0.7339(8) 0.4465(3) 0.6815(3) 0.0308(19) Uani 1 1 d . U . . .
H21P H 0.7933 0.4357 0.7010 0.046 Uiso 1 1 calc R U . . .
H21Q H 0.6899 0.4637 0.6969 0.046 Uiso 1 1 calc R U . . .
H21R H 0.7551 0.4667 0.6605 0.046 Uiso 1 1 calc R U . . .
C215 C 0.6289(7) 0.3778(4) 0.6918(3) 0.033(2) Uani 1 1 d . U . . .
H21S H 0.5867 0.3529 0.6776 0.049 Uiso 1 1 calc R U . . .
H21T H 0.5875 0.3987 0.7052 0.049 Uiso 1 1 calc R U . . .
H21U H 0.6822 0.3646 0.7130 0.049 Uiso 1 1 calc R U . . .
C216 C 0.8163(7) 0.3504(3) 0.6594(3) 0.0260(16) Uani 1 1 d . U . . .
H216 H 0.8239 0.3607 0.6891 0.031 Uiso 1 1 calc R U . . .
C217 C 0.9166(7) 0.3593(4) 0.6450(4) 0.035(2) Uani 1 1 d . U . . .
H21V H 0.9089 0.3530 0.6149 0.053 Uiso 1 1 calc R U . . .
H21W H 0.9685 0.3389 0.6603 0.053 Uiso 1 1 calc R U . . .
H21X H 0.9366 0.3916 0.6505 0.053 Uiso 1 1 calc R U . . .
C218 C 0.7919(7) 0.2983(3) 0.6581(3) 0.0299(19) Uani 1 1 d . U . . .
H21Y H 0.7258 0.2935 0.6658 0.045 Uiso 1 1 calc R U . . .
H21Z H 0.8434 0.2819 0.6778 0.045 Uiso 1 1 calc R U . . .
H218 H 0.7908 0.2865 0.6297 0.045 Uiso 1 1 calc R U . . .
C219 C 0.7367(7) 0.3050(3) 0.5336(3) 0.0271(15) Uani 1 1 d . U . . .
H219 H 0.7198 0.3014 0.5621 0.033 Uiso 1 1 calc R U . . .
C220 C 0.8447(8) 0.2870(4) 0.5373(4) 0.044(2) Uani 1 1 d . U . . .
H22A H 0.8635 0.2866 0.5096 0.065 Uiso 1 1 calc R U . . .
H22B H 0.8488 0.2556 0.5488 0.065 Uiso 1 1 calc R U . . .
H22C H 0.8907 0.3072 0.5560 0.065 Uiso 1 1 calc R U . . .
C221 C 0.6611(8) 0.2737(3) 0.5047(3) 0.037(2) Uani 1 1 d . U . . .
H22D H 0.5922 0.2823 0.5072 0.056 Uiso 1 1 calc R U . . .
H22E H 0.6733 0.2414 0.5129 0.056 Uiso 1 1 calc R U . . .
H22F H 0.6698 0.2778 0.4756 0.056 Uiso 1 1 calc R U . . .
C222 C 0.7401(6) 0.3676(3) 0.4826(3) 0.0236(16) Uani 1 1 d . U . . .
H222 H 0.7235 0.3408 0.4631 0.028 Uiso 1 1 calc R U . . .
C223 C 0.8505(7) 0.3830(4) 0.4824(3) 0.039(2) Uani 1 1 d . U . . .
H22G H 0.8648 0.4115 0.4987 0.058 Uiso 1 1 calc R U . . .
H22H H 0.8592 0.3885 0.4535 0.058 Uiso 1 1 calc R U . . .
H22I H 0.8969 0.3586 0.4949 0.058 Uiso 1 1 calc R U . . .
C224 C 0.6722(7) 0.4087(3) 0.4657(3) 0.0305(19) Uani 1 1 d . U . . .
H22J H 0.6014 0.4001 0.4641 0.046 Uiso 1 1 calc R U . . .
H22K H 0.6838 0.4170 0.4377 0.046 Uiso 1 1 calc R U . . .
H22L H 0.6881 0.4352 0.4845 0.046 Uiso 1 1 calc R U . . .
C225 C 0.3163(7) 0.2507(3) 0.5818(3) 0.0271(17) Uani 1 1 d . U . . .
H22M H 0.3566 0.2567 0.6099 0.033 Uiso 1 1 calc R U . . .
H22N H 0.3600 0.2360 0.5642 0.033 Uiso 1 1 calc R U . . .
C226 C 0.2266(8) 0.2205(3) 0.5846(3) 0.0355(19) Uani 1 1 d . U . . .
H22O H 0.2052 0.2244 0.6119 0.043 Uiso 1 1 calc R U . . .
H22P H 0.2423 0.1876 0.5808 0.043 Uiso 1 1 calc R U . . .
C227 C 0.1461(8) 0.2375(4) 0.5492(4) 0.044(2) Uani 1 1 d . U . . .
H22Q H 0.1548 0.2240 0.5221 0.052 Uiso 1 1 calc R U . . .
H22R H 0.0779 0.2300 0.5543 0.052 Uiso 1 1 calc R U . . .
C228 C 0.1637(7) 0.2886(3) 0.5502(3) 0.0331(18) Uani 1 1 d . U . . .
H22S H 0.1402 0.3024 0.5222 0.040 Uiso 1 1 calc R U . . .
H22T H 0.1282 0.3037 0.5706 0.040 Uiso 1 1 calc R U . . .
C229 C 0.6722(7) 0.5010(3) 0.5513(3) 0.0267(16) Uani 1 1 d . U . . .
H22U H 0.6342 0.5146 0.5716 0.032 Uiso 1 1 calc R U . . .
H22V H 0.6256 0.4963 0.5243 0.032 Uiso 1 1 calc R U . . .
C230 C 0.7583(8) 0.5318(4) 0.5456(4) 0.043(2) Uani 1 1 d . U . . .
H23D H 0.7729 0.5289 0.5169 0.052 Uiso 1 1 calc R U . . .
H23E H 0.7433 0.5645 0.5509 0.052 Uiso 1 1 calc R U . . .
C231 C 0.8418(9) 0.5150(4) 0.5764(4) 0.051(3) Uani 1 1 d . U . . .
H23F H 0.8412 0.5295 0.6040 0.061 Uiso 1 1 calc R U . . .
H23G H 0.9066 0.5223 0.5678 0.061 Uiso 1 1 calc R U . . .
C232 C 0.8282(7) 0.4630(4) 0.5791(3) 0.0316(18) Uani 1 1 d . U . . .
H23H H 0.8641 0.4466 0.5595 0.038 Uiso 1 1 calc R U . . .
H23I H 0.8529 0.4516 0.6078 0.038 Uiso 1 1 calc R U . . .
C301 C -0.0877(6) 0.3894(3) 0.9752(3) 0.0298(17) Uani 1 1 d D U . . .
H301 H -0.0890 0.4182 0.9921 0.036 Uiso 1 1 calc R U . . .
C302 C -0.1871(7) 0.3705(4) 0.9682(4) 0.055(3) Uani 1 1 d D U . . .
H30C H -0.2330 0.3913 0.9501 0.083 Uiso 1 1 calc R U . . .
H30D H -0.2096 0.3668 0.9950 0.083 Uiso 1 1 calc R U . . .
H30E H -0.1867 0.3403 0.9546 0.083 Uiso 1 1 calc R U . . .
C303 C -0.0119(10) 0.3567(4) 1.0006(4) 0.050(3) Uani 1 1 d . U . . .
H30F H -0.0008 0.3302 0.9832 0.075 Uiso 1 1 calc R U . . .
H30G H -0.0381 0.3458 1.0251 0.075 Uiso 1 1 calc R U . . .
H30H H 0.0519 0.3729 1.0098 0.075 Uiso 1 1 calc R U . . .
C304 C -0.0520(7) 0.4524(3) 0.9285(3) 0.0272(15) Uani 1 1 d . U . . .
H304 H -0.0296 0.4559 0.9010 0.033 Uiso 1 1 calc R U . . .
C305 C 0.0235(8) 0.4790(3) 0.9601(3) 0.039(2) Uani 1 1 d . U . . .
H30I H 0.0054 0.4765 0.9878 0.058 Uiso 1 1 calc R U . . .
H30J H 0.0230 0.5116 0.9518 0.058 Uiso 1 1 calc R U . . .
H30K H 0.0910 0.4662 0.9609 0.058 Uiso 1 1 calc R U . . .
C306 C -0.1586(8) 0.4745(4) 0.9228(4) 0.043(2) Uani 1 1 d . U . . .
H30L H -0.2016 0.4613 0.8980 0.064 Uiso 1 1 calc R U . . .
H30M H -0.1533 0.5080 0.9192 0.064 Uiso 1 1 calc R U . . .
H30N H -0.1883 0.4681 0.9475 0.064 Uiso 1 1 calc R U . . .
C307 C 0.3460(7) 0.4106(3) 0.9910(3) 0.0239(15) Uani 1 1 d . U . . .
H307 H 0.3021 0.4268 0.9673 0.029 Uiso 1 1 calc R U . . .
C308 C 0.4203(8) 0.4472(3) 1.0122(3) 0.033(2) Uani 1 1 d . U . . .
H30O H 0.4637 0.4336 1.0366 0.050 Uiso 1 1 calc R U . . .
H30P H 0.3829 0.4732 1.0210 0.050 Uiso 1 1 calc R U . . .
H30Q H 0.4617 0.4581 0.9923 0.050 Uiso 1 1 calc R U . . .
C309 C 0.2755(8) 0.3950(4) 1.0201(3) 0.034(2) Uani 1 1 d . U . . .
H30R H 0.2271 0.3725 1.0056 0.051 Uiso 1 1 calc R U . . .
H30S H 0.2392 0.4218 1.0283 0.051 Uiso 1 1 calc R U . . .
H30T H 0.3150 0.3807 1.0452 0.051 Uiso 1 1 calc R U . . .
C310 C 0.4598(6) 0.3441(3) 1.0029(3) 0.0225(15) Uani 1 1 d . U . . .
H310 H 0.4566 0.3570 1.0311 0.027 Uiso 1 1 calc R U . . .
C311 C 0.5704(6) 0.3461(3) 0.9973(3) 0.0254(17) Uani 1 1 d . U . . .
H31C H 0.5757 0.3346 0.9694 0.038 Uiso 1 1 calc R U . . .
H31D H 0.6117 0.3270 1.0186 0.038 Uiso 1 1 calc R U . . .
H31E H 0.5942 0.3782 1.0001 0.038 Uiso 1 1 calc R U . . .
C312 C 0.4238(7) 0.2945(3) 1.0021(3) 0.0298(19) Uani 1 1 d . U . . .
H31F H 0.3552 0.2936 1.0080 0.045 Uiso 1 1 calc R U . . .
H31G H 0.4687 0.2765 1.0233 0.045 Uiso 1 1 calc R U . . .
H31H H 0.4241 0.2811 0.9744 0.045 Uiso 1 1 calc R U . . .
C313 C -0.1598(6) 0.3995(3) 0.8044(3) 0.0243(16) Uani 1 1 d . U . . .
H313 H -0.1707 0.3892 0.7746 0.029 Uiso 1 1 calc R U . . .
C314 C -0.2559(7) 0.3889(4) 0.8220(3) 0.036(2) Uani 1 1 d . U . . .
H31I H -0.2713 0.3558 0.8189 0.054 Uiso 1 1 calc R U . . .
H31J H -0.3123 0.4068 0.8067 0.054 Uiso 1 1 calc R U . . .
H31K H -0.2452 0.3972 0.8517 0.054 Uiso 1 1 calc R U . . .
C315 C -0.1404(7) 0.4512(3) 0.8056(3) 0.0298(19) Uani 1 1 d . U . . .
H31L H -0.1466 0.4633 0.8332 0.045 Uiso 1 1 calc R U . . .
H31M H -0.1897 0.4664 0.7840 0.045 Uiso 1 1 calc R U . . .
H31N H -0.0723 0.4572 0.8005 0.045 Uiso 1 1 calc R U . . .
C316 C -0.0102(7) 0.3507(3) 0.8007(3) 0.0266(15) Uani 1 1 d . U . . .
H316 H 0.0501 0.3380 0.8198 0.032 Uiso 1 1 calc R U . . .
C317 C 0.0305(8) 0.3821(4) 0.7698(3) 0.034(2) Uani 1 1 d . U . . .
H31O H -0.0256 0.3936 0.7489 0.051 Uiso 1 1 calc R U . . .
H31P H 0.0768 0.3645 0.7558 0.051 Uiso 1 1 calc R U . . .
H31Q H 0.0664 0.4082 0.7849 0.051 Uiso 1 1 calc R U . . .
C318 C -0.0639(9) 0.3089(3) 0.7771(3) 0.040(2) Uani 1 1 d . U . . .
H31R H -0.0741 0.2850 0.7973 0.060 Uiso 1 1 calc R U . . .
H31S H -0.0225 0.2965 0.7579 0.060 Uiso 1 1 calc R U . . .
H31T H -0.1292 0.3187 0.7612 0.060 Uiso 1 1 calc R U . . .
C319 C 0.4532(6) 0.3028(3) 0.8811(3) 0.0222(14) Uani 1 1 d . U . . .
H319 H 0.4493 0.3047 0.9114 0.027 Uiso 1 1 calc R U . . .
C320 C 0.5653(6) 0.3067(3) 0.8795(3) 0.031(2) Uani 1 1 d . U . . .
H32C H 0.5752 0.3026 0.8506 0.047 Uiso 1 1 calc R U . . .
H32D H 0.6025 0.2827 0.8973 0.047 Uiso 1 1 calc R U . . .
H32E H 0.5900 0.3372 0.8896 0.047 Uiso 1 1 calc R U . . .
C321 C 0.4112(7) 0.2548(3) 0.8670(3) 0.0295(18) Uani 1 1 d . U . . .
H32F H 0.3405 0.2529 0.8702 0.044 Uiso 1 1 calc R U . . .
H32G H 0.4502 0.2310 0.8843 0.044 Uiso 1 1 calc R U . . .
H32H H 0.4160 0.2499 0.8376 0.044 Uiso 1 1 calc R U . . .
C322 C 0.3814(8) 0.3449(4) 0.8158(3) 0.0320(18) Uani 1 1 d . U . . .
H322 H 0.4340 0.3225 0.8106 0.038 Uiso 0.30(3) 1 calc R U P E 1
H323 H 0.4423 0.3318 0.8066 0.038 Uiso 0.70(3) 1 calc R U P E 2
C323 C 0.2852(11) 0.3212(5) 0.7920(4) 0.065(4) Uani 1 1 d . U . . .
H32I H 0.2877 0.2881 0.7985 0.098 Uiso 1 1 calc R U . . .
H32J H 0.2809 0.3255 0.7619 0.098 Uiso 1 1 calc R U . . .
H32K H 0.2259 0.3349 0.8006 0.098 Uiso 1 1 calc R U . . .
C324 C 0.429(4) 0.3910(16) 0.8051(13) 0.051(4) Uani 0.30(3) 1 d . U P E 1
H32L H 0.3993 0.4166 0.8187 0.076 Uiso 0.30(3) 1 calc R U P E 1
H32M H 0.4147 0.3956 0.7747 0.076 Uiso 0.30(3) 1 calc R U P E 1
H32N H 0.5015 0.3901 0.8151 0.076 Uiso 0.30(3) 1 calc R U P E 1
C32A C 0.3640(19) 0.3937(7) 0.8006(6) 0.051(4) Uani 0.70(3) 1 d . U P E 2
H32O H 0.3025 0.4057 0.8086 0.076 Uiso 0.70(3) 1 calc R U P E 2
H32P H 0.3569 0.3944 0.7700 0.076 Uiso 0.70(3) 1 calc R U P E 2
H32Q H 0.4214 0.4130 0.8131 0.076 Uiso 0.70(3) 1 calc R U P E 2
C325 C -0.0175(7) 0.2539(3) 0.9233(3) 0.0317(18) Uani 1 1 d . U . . .
H32R H 0.0107 0.2622 0.9526 0.038 Uiso 1 1 calc R U . . .
H32S H 0.0362 0.2396 0.9105 0.038 Uiso 1 1 calc R U . . .
C326 C -0.1047(8) 0.2218(4) 0.9212(4) 0.047(2) Uani 1 1 d . U . . .
H321 H -0.0997 0.1970 0.9008 0.056 Uiso 0.42(2) 1 calc R U P F 1
H324 H -0.1025 0.2073 0.9489 0.056 Uiso 0.42(2) 1 calc R U P F 1
H325 H -0.1365 0.2256 0.9461 0.056 Uiso 0.58(2) 1 calc R U P F 2
H326 H -0.0827 0.1893 0.9198 0.056 Uiso 0.58(2) 1 calc R U P F 2
C327 C -0.1954(19) 0.2447(9) 0.9095(9) 0.038(3) Uani 0.42(2) 1 d . U P F 1
H32V H -0.2196 0.2575 0.9341 0.046 Uiso 0.42(2) 1 calc R U P F 1
H32W H -0.2476 0.2241 0.8939 0.046 Uiso 0.42(2) 1 calc R U P F 1
C32B C -0.1775(13) 0.2346(6) 0.8821(6) 0.038(3) Uani 0.58(2) 1 d . U P F 2
H32X H -0.1596 0.2193 0.8572 0.045 Uiso 0.58(2) 1 calc R U P F 2
H32Y H -0.2473 0.2262 0.8843 0.045 Uiso 0.58(2) 1 calc R U P F 2
C328 C -0.1655(7) 0.2855(3) 0.8799(3) 0.0334(18) Uani 1 1 d . U . . .
H327 H -0.1711 0.2750 0.8506 0.040 Uiso 0.42(2) 1 calc R U P F 1
H328 H -0.2081 0.3132 0.8807 0.040 Uiso 0.42(2) 1 calc R U P F 1
H32T H -0.1791 0.2962 0.8505 0.040 Uiso 0.58(2) 1 calc R U P F 2
H32U H -0.2122 0.3014 0.8954 0.040 Uiso 0.58(2) 1 calc R U P F 2
C329 C 0.3777(7) 0.4901(3) 0.8859(3) 0.0313(18) Uani 1 1 d . U . . .
H331 H 0.3154 0.4990 0.8958 0.038 Uiso 1 1 calc R U . . .
H332 H 0.3664 0.4930 0.8550 0.038 Uiso 1 1 calc R U . . .
C330 C 0.4664(7) 0.5195(3) 0.9064(3) 0.0326(18) Uani 1 1 d . U . . .
H33A H 0.4699 0.5484 0.8905 0.039 Uiso 1 1 calc R U . . .
H33B H 0.4608 0.5273 0.9355 0.039 Uiso 1 1 calc R U . . .
C331 C 0.5566(8) 0.4902(3) 0.9055(4) 0.040(2) Uani 1 1 d . U . . .
H33C H 0.6093 0.4964 0.9303 0.048 Uiso 1 1 calc R U . . .
H33D H 0.5846 0.4964 0.8800 0.048 Uiso 1 1 calc R U . . .
C332 C 0.5205(7) 0.4412(3) 0.9059(3) 0.0299(18) Uani 1 1 d . U . . .
H33E H 0.5427 0.4232 0.8833 0.036 Uiso 1 1 calc R U . . .
H33F H 0.5473 0.4264 0.9330 0.036 Uiso 1 1 calc R U . . .
C401 C 0.5282(8) 0.4449(4) 0.2641(4) 0.0374(19) Uani 1 1 d . U . . .
H401 H 0.5228 0.4450 0.2330 0.045 Uiso 1 1 calc R U . . .
C402 C 0.4210(8) 0.4450(4) 0.2722(4) 0.052(3) Uani 1 1 d . U . . .
H40A H 0.3842 0.4186 0.2580 0.078 Uiso 1 1 calc R U . . .
H40B H 0.3874 0.4737 0.2615 0.078 Uiso 1 1 calc R U . . .
H40C H 0.4220 0.4427 0.3023 0.078 Uiso 1 1 calc R U . . .
C403 C 0.5839(11) 0.4897(4) 0.2801(5) 0.065(3) Uani 1 1 d . U . . .
H40D H 0.5840 0.4931 0.3101 0.097 Uiso 1 1 calc R U . . .
H40E H 0.5496 0.5162 0.2651 0.097 Uiso 1 1 calc R U . . .
H40F H 0.6534 0.4883 0.2754 0.097 Uiso 1 1 calc R U . . .
C404 C 0.5997(9) 0.3956(4) 0.3249(3) 0.042(2) Uani 1 1 d . U . . .
H404 H 0.5815 0.4246 0.3384 0.051 Uiso 1 1 calc R U . . .
C405 C 0.7094(11) 0.3835(6) 0.3432(4) 0.078(4) Uani 1 1 d . U . . .
H40G H 0.7277 0.3546 0.3307 0.116 Uiso 1 1 calc R U . . .
H40H H 0.7170 0.3796 0.3735 0.116 Uiso 1 1 calc R U . . .
H40I H 0.7535 0.4084 0.3370 0.116 Uiso 1 1 calc R U . . .
C406 C 0.5336(12) 0.3566(5) 0.3360(4) 0.067(4) Uani 1 1 d . U . . .
H40M H 0.4628 0.3638 0.3251 0.101 Uiso 1 1 calc R U . . .
H40N H 0.5438 0.3532 0.3664 0.101 Uiso 1 1 calc R U . . .
H40O H 0.5517 0.3276 0.3235 0.101 Uiso 1 1 calc R U . . .
C407 C 1.1149(6) 0.3444(3) 0.3071(3) 0.0243(15) Uani 1 1 d . U . . .
H407 H 1.1029 0.3259 0.2807 0.029 Uiso 1 1 calc R U . . .
C408 C 1.0775(7) 0.3148(3) 0.3393(3) 0.0280(18) Uani 1 1 d . U . . .
H40P H 1.0905 0.3305 0.3664 0.042 Uiso 1 1 calc R U . . .
H40Q H 1.1127 0.2851 0.3416 0.042 Uiso 1 1 calc R U . . .
H40R H 1.0050 0.3097 0.3307 0.042 Uiso 1 1 calc R U . . .
C409 C 1.2292(7) 0.3525(4) 0.3175(3) 0.037(2) Uani 1 1 d . U . . .
H40S H 1.2489 0.3738 0.2970 0.055 Uiso 1 1 calc R U . . .
H40T H 1.2643 0.3230 0.3166 0.055 Uiso 1 1 calc R U . . .
H40U H 1.2472 0.3659 0.3456 0.055 Uiso 1 1 calc R U . . .
C410 C 1.0684(8) 0.4202(3) 0.3312(3) 0.0311(17) Uani 1 1 d . U . . .
H410 H 1.1113 0.4052 0.3559 0.037 Uiso 1 1 calc R U . . .
C411 C 1.1227(10) 0.4644(4) 0.3216(4) 0.051(3) Uani 1 1 d . U . . .
H41A H 1.1910 0.4566 0.3177 0.076 Uiso 1 1 calc R U . . .
H41B H 1.1263 0.4861 0.3450 0.076 Uiso 1 1 calc R U . . .
H41C H 1.0856 0.4786 0.2961 0.076 Uiso 1 1 calc R U . . .
C412 C 0.9687(9) 0.4311(4) 0.3433(3) 0.047(3) Uani 1 1 d . U . . .
H41D H 0.9217 0.4422 0.3187 0.071 Uiso 1 1 calc R U . . .
H41E H 0.9779 0.4550 0.3650 0.071 Uiso 1 1 calc R U . . .
H41F H 0.9415 0.4031 0.3541 0.071 Uiso 1 1 calc R U . . .
C413 C 0.4891(6) 0.4081(3) 0.1416(3) 0.0283(17) Uani 1 1 d . U . . .
H413 H 0.4839 0.3972 0.1121 0.034 Uiso 1 1 calc R U . . .
C414 C 0.3863(7) 0.4004(4) 0.1546(4) 0.045(3) Uani 1 1 d . U . . .
H41G H 0.3700 0.3674 0.1532 0.067 Uiso 1 1 calc R U . . .
H41H H 0.3342 0.4175 0.1356 0.067 Uiso 1 1 calc R U . . .
H41I H 0.3892 0.4115 0.1833 0.067 Uiso 1 1 calc R U . . .
C415 C 0.5157(9) 0.4601(4) 0.1429(4) 0.043(2) Uani 1 1 d . U . . .
H41J H 0.5170 0.4720 0.1711 0.065 Uiso 1 1 calc R U . . .
H41K H 0.4650 0.4769 0.1230 0.065 Uiso 1 1 calc R U . . .
H41L H 0.5821 0.4643 0.1352 0.065 Uiso 1 1 calc R U . . .
C416 C 0.6244(7) 0.3515(3) 0.1438(3) 0.0261(15) Uani 1 1 d . U . . .
H416 H 0.6814 0.3379 0.1642 0.031 Uiso 1 1 calc R U . . .
C417 C 0.5664(9) 0.3112(4) 0.1231(3) 0.039(2) Uani 1 1 d . U . . .
H41M H 0.5372 0.2938 0.1439 0.058 Uiso 1 1 calc R U . . .
H41N H 0.6116 0.2910 0.1109 0.058 Uiso 1 1 calc R U . . .
H41O H 0.5124 0.3223 0.1010 0.058 Uiso 1 1 calc R U . . .
C418 C 0.6739(7) 0.3794(4) 0.1121(3) 0.037(2) Uani 1 1 d . U . . .
H41P H 0.6213 0.3922 0.0903 0.055 Uiso 1 1 calc R U . . .
H41Q H 0.7175 0.3590 0.0993 0.055 Uiso 1 1 calc R U . . .
H41R H 0.7141 0.4047 0.1267 0.055 Uiso 1 1 calc R U . . .
C419 C 1.0990(6) 0.3087(3) 0.1861(3) 0.0271(16) Uani 1 1 d . U . . .
H419 H 1.0886 0.3019 0.1555 0.032 Uiso 1 1 calc R U . . .
C420 C 1.0956(9) 0.2636(4) 0.2082(3) 0.039(2) Uani 1 1 d . U . . .
H42A H 1.1066 0.2689 0.2385 0.058 Uiso 1 1 calc R U . . .
H42B H 1.1484 0.2432 0.2016 0.058 Uiso 1 1 calc R U . . .
H42C H 1.0297 0.2492 0.1991 0.058 Uiso 1 1 calc R U . . .
C421 C 1.2046(6) 0.3306(4) 0.1984(3) 0.038(2) Uani 1 1 d . U . . .
H42D H 1.2083 0.3585 0.1818 0.058 Uiso 1 1 calc R U . . .
H42E H 1.2556 0.3084 0.1931 0.058 Uiso 1 1 calc R U . . .
H42F H 1.2167 0.3386 0.2282 0.058 Uiso 1 1 calc R U . . .
C422 C 0.9389(7) 0.3462(3) 0.1544(3) 0.0325(17) Uani 1 1 d . U . . .
H422 H 0.8856 0.3659 0.1632 0.039 Uiso 1 1 calc R U . . .
C423 C 0.8858(9) 0.2996(4) 0.1395(4) 0.051(3) Uani 1 1 d . U . . .
H42G H 0.9327 0.2797 0.1280 0.076 Uiso 1 1 calc R U . . .
H42H H 0.8266 0.3058 0.1179 0.076 Uiso 1 1 calc R U . . .
H42I H 0.8647 0.2841 0.1633 0.076 Uiso 1 1 calc R U . . .
C424 C 0.9764(10) 0.3733(5) 0.1197(3) 0.055(3) Uani 1 1 d . U . . .
H42J H 0.9838 0.4060 0.1276 0.083 Uiso 1 1 calc R U . . .
H42K H 0.9276 0.3703 0.0935 0.083 Uiso 1 1 calc R U . . .
H42L H 1.0416 0.3610 0.1158 0.083 Uiso 1 1 calc R U . . .
C425 C 0.6237(7) 0.2572(3) 0.2545(3) 0.0312(18) Uani 1 1 d . U . . .
H42M H 0.6491 0.2591 0.2850 0.037 Uiso 1 1 calc R U . . .
H42N H 0.6795 0.2475 0.2405 0.037 Uiso 1 1 calc R U . . .
C426 C 0.5363(7) 0.2237(4) 0.2450(4) 0.0376(19) Uani 1 1 d . U . . .
H421 H 0.5541 0.1981 0.2275 0.045 Uiso 0.19(2) 1 calc R U P G 1
H423 H 0.5225 0.2104 0.2714 0.045 Uiso 0.19(2) 1 calc R U P G 1
H424 H 0.5431 0.1984 0.2658 0.045 Uiso 0.81(2) 1 calc R U P G 2
H425 H 0.5309 0.2104 0.2166 0.045 Uiso 0.81(2) 1 calc R U P G 2
C427 C 0.452(4) 0.2457(19) 0.224(2) 0.033(4) Uani 0.19(2) 1 d . U P G 1
H42Q H 0.3929 0.2371 0.2366 0.040 Uiso 0.19(2) 1 calc R U P G 1
H42R H 0.4390 0.2369 0.1944 0.040 Uiso 0.19(2) 1 calc R U P G 1
C42A C 0.4463(8) 0.2543(4) 0.2479(5) 0.031(2) Uani 0.81(2) 1 d . U P G 2
H42S H 0.3833 0.2410 0.2319 0.038 Uiso 0.81(2) 1 calc R U P G 2
H42T H 0.4387 0.2587 0.2774 0.038 Uiso 0.81(2) 1 calc R U P G 2
C428 C 0.4720(6) 0.2988(4) 0.2291(3) 0.0314(18) Uani 1 1 d . U . . .
H426 H 0.4441 0.3155 0.2029 0.038 Uiso 0.19(2) 1 calc R U P G 1
H427 H 0.4425 0.3118 0.2523 0.038 Uiso 0.19(2) 1 calc R U P G 1
H428 H 0.4468 0.2990 0.1985 0.038 Uiso 0.81(2) 1 calc R U P G 2
H429 H 0.4421 0.3253 0.2417 0.038 Uiso 0.81(2) 1 calc R U P G 2
C429 C 0.9851(7) 0.4964(3) 0.2030(3) 0.0259(16) Uani 1 1 d . U . . .
H42W H 0.9672 0.5113 0.2281 0.031 Uiso 1 1 calc R U . . .
H42X H 0.9242 0.4948 0.1809 0.031 Uiso 1 1 calc R U . . .
C430 C 1.0687(7) 0.5232(3) 0.1877(3) 0.0318(18) Uani 1 1 d . U . . .
H43A H 1.0659 0.5188 0.1573 0.038 Uiso 1 1 calc R U . . .
H43B H 1.0649 0.5567 0.1937 0.038 Uiso 1 1 calc R U . . .
C431 C 1.1631(7) 0.5017(4) 0.2130(4) 0.041(2) Uani 1 1 d . U . . .
H43C H 1.1766 0.5138 0.2420 0.049 Uiso 1 1 calc R U . . .
H43D H 1.2225 0.5076 0.1999 0.049 Uiso 1 1 calc R U . . .
C432 C 1.1376(7) 0.4503(3) 0.2123(3) 0.0325(18) Uani 1 1 d . U . . .
H43E H 1.1519 0.4353 0.1866 0.039 Uiso 1 1 calc R U . . .
H43F H 1.1759 0.4342 0.2371 0.039 Uiso 1 1 calc R U . . .
C501 C 0.2257(9) 0.0541(4) 0.0999(3) 0.0389(18) Uani 1 1 d . U . . .
H501 H 0.2283 0.0517 0.0694 0.047 Uiso 1 1 calc R U . . .
C502 C 0.1164(11) 0.0439(5) 0.1039(5) 0.075(4) Uani 1 1 d . U . . .
H50A H 0.1112 0.0427 0.1335 0.113 Uiso 1 1 calc R U . . .
H50B H 0.0958 0.0141 0.0907 0.113 Uiso 1 1 calc R U . . .
H50C H 0.0723 0.0683 0.0900 0.113 Uiso 1 1 calc R U . . .
C503 C 0.2999(12) 0.0176(4) 0.1221(4) 0.067(3) Uani 1 1 d . U . . .
H50G H 0.3670 0.0233 0.1158 0.100 Uiso 1 1 calc R U . . .
H50H H 0.2771 -0.0133 0.1122 0.100 Uiso 1 1 calc R U . . .
H50I H 0.3026 0.0196 0.1524 0.100 Uiso 1 1 calc R U . . .
C504 C 0.2562(8) 0.1121(4) 0.1566(3) 0.0336(18) Uani 1 1 d . U . . .
H502 H 0.2577 0.0835 0.1739 0.040 Uiso 0.46(4) 1 calc R U P H 1
H503 H 0.2502 0.0815 0.1702 0.040 Uiso 0.54(4) 1 calc R U P H 2
C505 C 0.187(3) 0.1457(11) 0.1676(10) 0.041(4) Uani 0.46(4) 1 d . U P H 1
H50D H 0.1960 0.1482 0.1981 0.062 Uiso 0.46(4) 1 calc R U P H 1
H50E H 0.1996 0.1758 0.1557 0.062 Uiso 0.46(4) 1 calc R U P H 1
H50F H 0.1177 0.1360 0.1563 0.062 Uiso 0.46(4) 1 calc R U P H 1
C506 C 0.334(3) 0.1458(11) 0.1759(9) 0.038(4) Uani 0.46(4) 1 d . U P H 1
H50J H 0.4009 0.1338 0.1743 0.056 Uiso 0.46(4) 1 calc R U P H 1
H50K H 0.3235 0.1753 0.1608 0.056 Uiso 0.46(4) 1 calc R U P H 1
H50L H 0.3288 0.1507 0.2052 0.056 Uiso 0.46(4) 1 calc R U P H 1
C50A C 0.149(2) 0.1370(11) 0.1557(10) 0.053(5) Uani 0.54(4) 1 d . U P H 2
H50M H 0.1415 0.1452 0.1843 0.079 Uiso 0.54(4) 1 calc R U P H 2
H50N H 0.1445 0.1650 0.1385 0.079 Uiso 0.54(4) 1 calc R U P H 2
H50O H 0.0943 0.1157 0.1438 0.079 Uiso 0.54(4) 1 calc R U P H 2
C50B C 0.366(2) 0.1307(12) 0.1770(7) 0.049(5) Uani 0.54(4) 1 d . U P H 2
H50P H 0.3678 0.1385 0.2065 0.073 Uiso 0.54(4) 1 calc R U P H 2
H50Q H 0.4163 0.1066 0.1752 0.073 Uiso 0.54(4) 1 calc R U P H 2
H50R H 0.3820 0.1583 0.1620 0.073 Uiso 0.54(4) 1 calc R U P H 2
C507 C 0.7180(9) 0.0838(4) 0.1662(3) 0.041(2) Uani 1 1 d . U . . .
H507 H 0.7556 0.0995 0.1917 0.049 Uiso 1 1 calc R U . . .
C508 C 0.7764(13) 0.0414(4) 0.1610(5) 0.073(4) Uani 1 1 d . U . . .
H50S H 0.7437 0.0247 0.1360 0.109 Uiso 1 1 calc R U . . .
H50T H 0.7792 0.0216 0.1856 0.109 Uiso 1 1 calc R U . . .
H50U H 0.8449 0.0500 0.1580 0.109 Uiso 1 1 calc R U . . .
C509 C 0.6142(11) 0.0731(5) 0.1757(4) 0.071(4) Uani 1 1 d . U . . .
H50V H 0.5832 0.1017 0.1834 0.107 Uiso 1 1 calc R U . . .
H50W H 0.6208 0.0511 0.1990 0.107 Uiso 1 1 calc R U . . .
H50X H 0.5720 0.0596 0.1509 0.107 Uiso 1 1 calc R U . . .
C510 C 0.7653(7) 0.1602(3) 0.1434(3) 0.0306(16) Uani 1 1 d . U . . .
H510 H 0.7561 0.1787 0.1170 0.037 Uiso 1 1 calc R U . . .
C511 C 0.8821(8) 0.1553(4) 0.1580(3) 0.043(2) Uani 1 1 d . U . . .
H51A H 0.8961 0.1387 0.1847 0.064 Uiso 1 1 calc R U . . .
H51B H 0.9128 0.1860 0.1614 0.064 Uiso 1 1 calc R U . . .
H51C H 0.9103 0.1379 0.1369 0.064 Uiso 1 1 calc R U . . .
C512 C 0.7216(9) 0.1897(4) 0.1745(3) 0.040(2) Uani 1 1 d . U . . .
H51D H 0.6503 0.1958 0.1636 0.060 Uiso 1 1 calc R U . . .
H51E H 0.7582 0.2191 0.1788 0.060 Uiso 1 1 calc R U . . .
H51F H 0.7283 0.1733 0.2012 0.060 Uiso 1 1 calc R U . . .
C513 C 0.1494(6) 0.0979(3) -0.0232(3) 0.0232(15) Uani 1 1 d . U . . .
H513 H 0.1407 0.1091 -0.0528 0.028 Uiso 1 1 calc R U . . .
C514 C 0.1688(7) 0.0463(3) -0.0236(3) 0.0311(19) Uani 1 1 d . U . . .
H51G H 0.2367 0.0407 -0.0292 0.047 Uiso 1 1 calc R U . . .
H51H H 0.1192 0.0318 -0.0456 0.047 Uiso 1 1 calc R U . . .
H51I H 0.1630 0.0331 0.0036 0.047 Uiso 1 1 calc R U . . .
C515 C 0.0509(7) 0.1072(4) -0.0078(3) 0.036(2) Uani 1 1 d . U . . .
H51J H 0.0564 0.0957 0.0209 0.055 Uiso 1 1 calc R U . . .
H51K H -0.0045 0.0914 -0.0260 0.055 Uiso 1 1 calc R U . . .
H51L H 0.0377 0.1405 -0.0083 0.055 Uiso 1 1 calc R U . . .
C516 C 0.2956(7) 0.1488(3) -0.0249(3) 0.0236(14) Uani 1 1 d . U . . .
H516 H 0.3554 0.1612 -0.0053 0.028 Uiso 1 1 calc R U . . .
C517 C 0.2410(9) 0.1908(3) -0.0469(3) 0.036(2) Uani 1 1 d . U . . .
H51M H 0.1807 0.1806 -0.0663 0.054 Uiso 1 1 calc R U . . .
H51N H 0.2859 0.2071 -0.0625 0.054 Uiso 1 1 calc R U . . .
H51O H 0.2214 0.2117 -0.0261 0.054 Uiso 1 1 calc R U . . .
C518 C 0.3372(7) 0.1189(4) -0.0566(3) 0.0299(19) Uani 1 1 d . U . . .
H51P H 0.3755 0.0931 -0.0421 0.045 Uiso 1 1 calc R U . . .
H51Q H 0.3816 0.1377 -0.0707 0.045 Uiso 1 1 calc R U . . .
H51R H 0.2814 0.1069 -0.0774 0.045 Uiso 1 1 calc R U . . .
C519 C 0.6310(8) 0.1441(4) -0.0168(3) 0.0397(18) Uani 1 1 d . U . . .
H519 H 0.5790 0.1221 -0.0101 0.048 Uiso 1 1 calc R U . . .
C520 C 0.6907(12) 0.1179(5) -0.0450(4) 0.063(3) Uani 1 1 d . U . . .
H52A H 0.7395 0.1388 -0.0541 0.094 Uiso 1 1 calc R U . . .
H52B H 0.6446 0.1061 -0.0695 0.094 Uiso 1 1 calc R U . . .
H52C H 0.7265 0.0920 -0.0294 0.094 Uiso 1 1 calc R U . . .
C521 C 0.5751(10) 0.1832(5) -0.0399(4) 0.062(3) Uani 1 1 d . U . . .
H52D H 0.5324 0.1979 -0.0223 0.093 Uiso 1 1 calc R U . . .
H52E H 0.5329 0.1716 -0.0656 0.093 Uiso 1 1 calc R U . . .
H52F H 0.6231 0.2059 -0.0470 0.093 Uiso 1 1 calc R U . . .
C522 C 0.7661(7) 0.1920(3) 0.0201(3) 0.0297(17) Uani 1 1 d . U . . .
H522 H 0.7675 0.1958 -0.0104 0.036 Uiso 1 1 calc R U . . .
C523 C 0.7378(8) 0.2397(3) 0.0367(4) 0.040(2) Uani 1 1 d . U . . .
H52G H 0.6703 0.2487 0.0223 0.060 Uiso 1 1 calc R U . . .
H52H H 0.7867 0.2630 0.0314 0.060 Uiso 1 1 calc R U . . .
H52I H 0.7386 0.2376 0.0668 0.060 Uiso 1 1 calc R U . . .
C524 C 0.8731(7) 0.1798(4) 0.0420(4) 0.042(2) Uani 1 1 d . U . . .
H52J H 0.8741 0.1750 0.0719 0.062 Uiso 1 1 calc R U . . .
H52K H 0.9188 0.2052 0.0383 0.062 Uiso 1 1 calc R U . . .
H52L H 0.8950 0.1515 0.0297 0.062 Uiso 1 1 calc R U . . .
C525 C 0.2960(7) 0.2474(3) 0.0908(3) 0.0285(17) Uani 1 1 d . U . . .
H52M H 0.3555 0.2573 0.0793 0.034 Uiso 1 1 calc R U . . .
H52N H 0.3158 0.2435 0.1215 0.034 Uiso 1 1 calc R U . . .
C526 C 0.2111(8) 0.2818(3) 0.0803(4) 0.038(2) Uani 1 1 d . U . . .
H52O H 0.2125 0.2971 0.0532 0.046 Uiso 1 1 calc R U . . .
H52P H 0.2147 0.3056 0.1024 0.046 Uiso 1 1 calc R U . . .
C527 C 0.1157(8) 0.2515(4) 0.0779(4) 0.042(2) Uani 1 1 d . U . . .
H52Q H 0.1011 0.2451 0.1061 0.051 Uiso 1 1 calc R U . . .
H52R H 0.0563 0.2663 0.0606 0.051 Uiso 1 1 calc R U . . .
C528 C 0.1441(7) 0.2092(3) 0.0582(3) 0.0305(18) Uani 1 1 d . U . . .
H52S H 0.1255 0.2114 0.0274 0.037 Uiso 1 1 calc R U . . .
H52T H 0.1096 0.1821 0.0677 0.037 Uiso 1 1 calc R U . . .
C529 C 0.6574(7) 0.0069(3) 0.0373(3) 0.0302(18) Uani 1 1 d . U . . .
H52U H 0.6009 0.0105 0.0134 0.036 Uiso 1 1 calc R U . . .
H52V H 0.6325 -0.0088 0.0604 0.036 Uiso 1 1 calc R U . . .
C530 C 0.7422(8) -0.0200(4) 0.0245(4) 0.038(2) Uani 1 1 d . U . . .
H53A H 0.7477 -0.0135 -0.0049 0.046 Uiso 1 1 calc R U . . .
H53B H 0.7336 -0.0536 0.0281 0.046 Uiso 1 1 calc R U . . .
C531 C 0.8353(8) -0.0015(4) 0.0553(4) 0.049(2) Uani 1 1 d . U . . .
H53C H 0.8396 -0.0146 0.0837 0.058 Uiso 1 1 calc R U . . .
H53D H 0.8987 -0.0077 0.0451 0.058 Uiso 1 1 calc R U . . .
C532 C 0.8106(8) 0.0504(3) 0.0543(4) 0.037(2) Uani 1 1 d . U . . .
H53E H 0.8444 0.0658 0.0802 0.044 Uiso 1 1 calc R U . . .
H53F H 0.8315 0.0656 0.0300 0.044 Uiso 1 1 calc R U . . .
Cl1 Cl 0.82772(14) 0.07773(7) 0.71071(6) 0.0196(4) Uani 1 1 d . U . . .
Cl2 Cl 0.84647(14) 0.18839(7) 0.74424(6) 0.0200(4) Uani 1 1 d . U . . .
Cl3 Cl 0.13055(14) 0.06550(7) 0.37890(7) 0.0204(4) Uani 1 1 d . U . . .
Cl4 Cl 0.16473(14) 0.17224(7) 0.41991(6) 0.0188(4) Uani 1 1 d . U . . .
Cl5 Cl 0.48097(15) 0.42935(7) 0.54592(7) 0.0196(4) Uani 1 1 d . U . . .
Cl6 Cl 0.51350(15) 0.32058(7) 0.58299(6) 0.0202(4) Uani 1 1 d . U . . .
Cl7 Cl 0.17826(13) 0.31559(7) 0.91431(6) 0.0167(4) Uani 1 1 d . U . . .
Cl8 Cl 0.15997(14) 0.42506(7) 0.88011(6) 0.0182(4) Uani 1 1 d . U . . .
Cl9 Cl 0.82217(13) 0.32420(7) 0.25218(6) 0.0179(4) Uani 1 1 d . U . . .
Cl10 Cl 0.79529(14) 0.43478(7) 0.22160(6) 0.0187(4) Uani 1 1 d . U . . .
Cl11 Cl 0.49202(15) 0.18166(7) 0.08170(6) 0.0196(4) Uani 1 1 d . U . . .
Cl12 Cl 0.46225(15) 0.07028(7) 0.05245(7) 0.0209(4) Uani 1 1 d . U . . .
O1 O 0.6082(4) 0.2094(2) 0.72607(19) 0.0245(11) Uani 1 1 d . U . . .
O2 O 1.0712(4) 0.0571(2) 0.73384(19) 0.0231(11) Uani 1 1 d . U . . .
O3 O -0.0756(4) 0.2021(2) 0.39864(19) 0.0234(11) Uani 1 1 d . U . . .
O4 O 0.3683(4) 0.0373(2) 0.3965(2) 0.0235(11) Uani 1 1 d . U . . .
O5 O 1.0271(4) 0.4504(2) 0.2130(2) 0.0261(12) Uani 1 1 d . U . . .
O6 O 0.7185(4) 0.4570(2) 0.56704(18) 0.0202(11) Uani 1 1 d . U . . .
O7 O -0.0594(4) 0.2946(2) 0.89957(19) 0.0237(11) Uani 1 1 d . U . . .
O8 O 0.4080(4) 0.44374(19) 0.89896(19) 0.0213(11) Uani 1 1 d . U . . .
O9 O 0.5830(4) 0.3014(2) 0.23825(19) 0.0224(11) Uani 1 1 d . U . . .
O11 O 0.2542(4) 0.2048(2) 0.07115(19) 0.0213(11) Uani 1 1 d . U . . .
O12 O 0.7010(5) 0.0517(2) 0.0507(2) 0.0248(12) Uani 1 1 d . U . . .
O50 O 0.2727(4) 0.2934(2) 0.56276(19) 0.0229(11) Uani 1 1 d . U . . .
Lu1 Lu 0.68085(2) 0.13773(2) 0.71919(2) 0.01270(6) Uani 1 1 d . U . . .
Lu2 Lu 0.99110(2) 0.12655(2) 0.73940(2) 0.01299(7) Uani 1 1 d . U . . .
Lu3 Lu -0.00540(3) 0.13129(2) 0.38642(2) 0.01641(8) Uani 1 1 d . U . . .
Lu4 Lu 0.30293(3) 0.10972(2) 0.40534(2) 0.01259(6) Uani 1 1 d . U . . .
Lu5 Lu 0.34344(3) 0.36419(2) 0.55122(2) 0.01184(7) Uani 1 1 d . U . . .
Lu6 Lu 0.65257(3) 0.38389(2) 0.57181(2) 0.01360(7) Uani 1 1 d . U . . .
Lu7 Lu 0.01184(3) 0.36617(2) 0.89035(2) 0.01361(7) Uani 1 1 d . U . . .
Lu8 Lu 0.32351(3) 0.37566(2) 0.90702(2) 0.01126(7) Uani 1 1 d . U . . .
Lu9 Lu 0.65306(2) 0.37328(2) 0.23079(2) 0.01413(8) Uani 1 1 d . U . . .
Lu10 Lu 0.96284(2) 0.38373(2) 0.23711(2) 0.01171(7) Uani 1 1 d . U . . .
Lu11 Lu 0.32158(3) 0.13225(2) 0.06336(2) 0.01404(8) Uani 1 1 d . U . . .
Lu12 Lu 0.63063(3) 0.11961(2) 0.06993(2) 0.01358(8) Uani 1 1 d . U . . .
N1 N 0.6111(5) 0.1023(3) 0.7642(2) 0.0228(12) Uani 1 1 d . U . . .
N2 N 1.0575(5) 0.1310(2) 0.8044(2) 0.0170(11) Uani 1 1 d . U . . .
N3 N 0.6035(6) 0.1310(3) 0.6560(2) 0.0230(13) Uani 1 1 d . U . . .
N4 N 1.0652(5) 0.1594(3) 0.6946(2) 0.0221(12) Uani 1 1 d . U . . .
N5 N -0.0872(5) 0.0962(3) 0.4265(2) 0.0245(13) Uani 1 1 d . U . . .
N6 N 0.3867(5) 0.1131(3) 0.4679(2) 0.0200(12) Uani 1 1 d . U . . .
N7 N -0.0690(5) 0.1367(3) 0.3210(2) 0.0219(12) Uani 1 1 d . U . . .
N8 N 0.3727(5) 0.1421(2) 0.3591(2) 0.0182(12) Uani 1 1 d . U . . .
N9 N 0.2791(5) 0.3612(2) 0.4861(2) 0.0171(11) Uani 1 1 d . U . . .
N10 N 0.2611(5) 0.3995(2) 0.5924(2) 0.0191(12) Uani 1 1 d . U . . .
N11 N 0.7343(5) 0.3776(2) 0.6345(2) 0.0178(11) Uani 1 1 d . U . . .
N12 N 0.7230(5) 0.3543(2) 0.5236(2) 0.0200(12) Uani 1 1 d . U . . .
N13 N -0.0519(5) 0.4023(3) 0.9369(2) 0.0235(13) Uani 1 1 d . U . . .
N14 N 0.3940(5) 0.3725(2) 0.9718(2) 0.0182(12) Uani 1 1 d . U . . .
N15 N -0.0718(5) 0.3740(3) 0.8281(2) 0.0210(12) Uani 1 1 d . U . . .
N16 N 0.3913(5) 0.3409(2) 0.8615(2) 0.0195(12) Uani 1 1 d . U . . .
N17 N 0.5869(5) 0.4033(3) 0.2795(2) 0.0261(13) Uani 1 1 d . U . . .
N18 N 1.0559(5) 0.3873(2) 0.2973(2) 0.0197(12) Uani 1 1 d . U . . .
N19 N 0.5692(5) 0.3805(3) 0.1685(2) 0.0205(12) Uani 1 1 d . U . . .
N20 N 1.0203(5) 0.3421(3) 0.1925(2) 0.0228(13) Uani 1 1 d . U . . .
N21 N 0.2595(6) 0.1011(2) 0.1125(2) 0.0236(13) Uani 1 1 d . U . . .
N22 N 0.7140(6) 0.1174(3) 0.1323(2) 0.0246(13) Uani 1 1 d . U . . .
N23 N 0.2338(5) 0.1238(2) 0.0014(2) 0.0191(12) Uani 1 1 d . U . . .
N24 N 0.6940(5) 0.1573(2) 0.0237(2) 0.0222(12) Uani 1 1 d . U . . .


_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
C1 N1 1.445(12) . ?
C1 C3 1.542(13) . ?
C1 C2 1.554(14) . ?
C1 Lu1 2.974(9) . ?
C4 N1 1.479(10) . ?
C4 C6 1.516(14) . ?
C4 C5 1.540(13) . ?
C7 N2 1.466(10) . ?
C7 C8 1.531(12) . ?
C7 C9 1.536(13) . ?
C7 Lu2 2.859(8) . ?
C10 N2 1.468(10) . ?
C10 C11 1.530(12) . ?
C10 C12 1.554(11) . ?
C13 N3 1.486(11) . ?
C13 C18 1.536(14) . ?
C13 C17 1.546(14) . ?
C14 C16 1.527(15) . ?
C15 C16 1.556(15) . ?
C16 N3 1.463(12) . ?
C16 Lu1 2.888(9) . ?
C19 N4 1.466(11) . ?
C19 C20 1.508(13) . ?
C19 C21 1.549(12) . ?
C19 Lu2 2.979(9) . ?
C22 N4 1.485(11) . ?
C22 C24A 1.52(2) . ?
C22 C24 1.55(4) . ?
C22 C23 1.594(17) . ?
C25 O1 1.457(11) . ?
C25 C26 1.519(12) . ?
C26 C27 1.531(15) . ?
C27 C28 1.482(14) . ?
C28 O1 1.483(10) . ?
C29 O2 1.481(10) . ?
C29 C30 1.485(13) . ?
C30 C31 1.482(15) . ?
C31 C32 1.546(13) . ?
C32 O2 1.449(11) . ?
C101 N5 1.490(11) . ?
C101 C103 1.527(14) . ?
C101 C102 1.545(12) . ?
C101 Lu3 2.969(9) . ?
C104 N5 1.456(12) . ?
C104 C106 1.506(15) . ?
C104 C105 1.567(16) . ?
C107 N6 1.475(11) . ?
C107 C109 1.501(13) . ?
C107 C108 1.510(13) . ?
C110 N6 1.488(11) . ?
C110 C112 1.503(13) . ?
C110 C111 1.544(13) . ?
C110 Lu4 2.919(9) . ?
C113 N7 1.455(11) . ?
C113 C115 1.540(12) . ?
C113 C114 1.557(12) . ?
C113 Lu3 2.870(9) . ?
C116 N7 1.484(11) . ?
C116 C118 1.517(13) . ?
C116 C117 1.530(11) . ?
C119 N8 1.451(11) . ?
C119 C120 1.539(13) . ?
C119 C121 1.543(13) . ?
C119 Lu4 2.904(8) . ?
C122 N8 1.477(10) . ?
C122 C123 1.512(13) . ?
C122 C124 1.566(12) . ?
C125 O4 1.476(11) . ?
C125 C126 1.489(16) . ?
C125 C12A 1.61(3) . ?
C126 C127 1.579(17) . ?
C12A C127 1.35(3) . ?
C127 C128 1.514(12) . ?
C128 O4 1.456(10) . ?
C129 O3 1.472(10) . ?
C129 C130 1.471(16) . ?
C129 C13A 1.60(3) . ?
C130 C131 1.542(18) . ?
C13A C131 1.40(3) . ?
C131 C132 1.500(13) . ?
C132 O3 1.449(11) . ?
C201 N9 1.469(10) . ?
C201 C203 1.529(13) . ?
C201 C202 1.537(12) . ?
C201 Lu5 2.860(8) . ?
C204 N9 1.471(10) . ?
C204 C206 1.501(12) . ?
C204 C205 1.536(11) . ?
C207 N10 1.475(11) . ?
C207 C208 1.483(13) . ?
C207 C209 1.531(12) . ?
C210 N10 1.436(11) . ?
C210 C211 1.50(4) . ?
C210 C21A 1.52(2) . ?
C210 C21B 1.54(2) . ?
C210 C212 1.71(4) . ?
C213 N11 1.461(10) . ?
C213 C214 1.536(12) . ?
C213 C215 1.538(12) . ?
C213 Lu6 2.878(8) . ?
C216 N11 1.474(10) . ?
C216 C217 1.534(13) . ?
C216 C218 1.540(13) . ?
C219 N12 1.468(11) . ?
C219 C220 1.533(13) . ?
C219 C221 1.548(13) . ?
C219 Lu6 2.927(8) . ?
C222 N12 1.446(10) . ?
C222 C224 1.542(13) . ?
C222 C223 1.557(12) . ?
C225 O50 1.458(10) . ?
C225 C226 1.509(12) . ?
C226 C227 1.514(15) . ?
C227 C228 1.496(14) . ?
C228 O50 1.461(10) . ?
C229 O6 1.467(10) . ?
C229 C230 1.504(13) . ?
C230 C231 1.450(16) . ?
C231 C232 1.518(15) . ?
C232 O6 1.473(11) . ?
C301 C302 1.429(6) . ?
C301 N13 1.465(11) . ?
C301 C303 1.523(15) . ?
C304 N13 1.476(11) . ?
C304 C305 1.519(13) . ?
C304 C306 1.556(13) . ?
C304 Lu7 2.983(8) . ?
C307 N14 1.473(10) . ?
C307 C309 1.529(13) . ?
C307 C308 1.533(12) . ?
C307 Lu8 2.874(8) . ?
C310 N14 1.471(10) . ?
C310 C312 1.516(12) . ?
C310 C311 1.539(12) . ?
C313 N15 1.488(11) . ?
C313 C315 1.516(12) . ?
C313 C314 1.543(13) . ?
C316 N15 1.488(11) . ?
C316 C317 1.529(13) . ?
C316 C318 1.539(13) . ?
C316 Lu7 2.910(9) . ?
C319 N16 1.458(11) . ?
C319 C320 1.528(12) . ?
C319 C321 1.539(12) . ?
C319 Lu8 2.961(8) . ?
C322 N16 1.470(11) . ?
C322 C32A 1.50(2) . ?
C322 C323 1.546(16) . ?
C322 C324 1.55(4) . ?
C325 O7 1.464(11) . ?
C325 C326 1.492(13) . ?
C326 C327 1.38(3) . ?
C326 C32B 1.50(2) . ?
C327 C328 1.62(3) . ?
C32B C328 1.484(19) . ?
C328 O7 1.483(10) . ?
C329 O8 1.443(10) . ?
C329 C330 1.520(13) . ?
C330 C331 1.487(14) . ?
C331 C332 1.500(13) . ?
C332 O8 1.497(10) . ?
C401 N17 1.477(13) . ?
C401 C402 1.519(14) . ?
C401 C403 1.541(15) . ?
C404 N17 1.472(12) . ?
C404 C406 1.523(18) . ?
C404 C405 1.533(17) . ?
C407 N18 1.477(10) . ?
C407 C408 1.508(12) . ?
C407 C409 1.537(13) . ?
C410 N18 1.442(11) . ?
C410 C412 1.504(15) . ?
C410 C411 1.535(14) . ?
C413 N19 1.494(11) . ?
C413 C414 1.541(13) . ?
C413 C415 1.545(14) . ?
C416 N19 1.458(11) . ?
C416 C417 1.494(13) . ?
C416 C418 1.554(12) . ?
C416 Lu9 2.855(8) . ?
C419 N20 1.479(10) . ?
C419 C420 1.495(13) . ?
C419 C421 1.543(13) . ?
C422 N20 1.502(11) . ?
C422 C424 1.536(15) . ?
C422 C423 1.561(15) . ?
C422 Lu10 2.863(9) . ?
C425 O9 1.452(11) . ?
C425 C426 1.515(13) . ?
C426 C427 1.37(6) . ?
C426 C42A 1.522(16) . ?
C427 C428 1.56(6) . ?
C42A C428 1.494(14) . ?
C428 O9 1.476(10) . ?
C429 O5 1.462(10) . ?
C429 C430 1.526(11) . ?
C430 C431 1.520(13) . ?
C431 C432 1.525(13) . ?
C432 O5 1.497(10) . ?
C501 N21 1.469(12) . ?
C501 C502 1.536(17) . ?
C501 C503 1.542(16) . ?
C501 Lu11 2.959(10) . ?
C504 C505 1.44(3) . ?
C504 N21 1.476(11) . ?
C504 C506 1.49(3) . ?
C504 C50B 1.61(3) . ?
C504 C50A 1.62(3) . ?
C505 C506 1.96(6) . ?
C507 N22 1.463(12) . ?
C507 C508 1.485(17) . ?
C507 C509 1.522(17) . ?
C510 N22 1.432(12) . ?
C510 C512 1.523(13) . ?
C510 C511 1.570(14) . ?
C510 Lu12 2.967(9) . ?
C513 N23 1.472(10) . ?
C513 C514 1.517(12) . ?
C513 C515 1.531(12) . ?
C516 N23 1.489(11) . ?
C516 C517 1.530(13) . ?
C516 C518 1.531(12) . ?
C516 Lu11 2.867(8) . ?
C519 N24 1.483(12) . ?
C519 C521 1.486(16) . ?
C519 C520 1.529(17) . ?
C519 Lu12 2.908(9) . ?
C522 N24 1.420(11) . ?
C522 C524 1.532(13) . ?
C522 C523 1.556(13) . ?
C525 O11 1.452(10) . ?
C525 C526 1.510(13) . ?
C526 C527 1.549(15) . ?
C527 C528 1.464(13) . ?
C528 O11 1.476(10) . ?
C529 O12 1.457(11) . ?
C529 C530 1.505(12) . ?
C530 C531 1.551(15) . ?
C531 C532 1.535(14) . ?
C532 O12 1.465(11) . ?
Cl1 Lu2 2.6429(19) . ?
Cl1 Lu1 2.6887(19) . ?
Cl2 Lu1 2.674(2) . ?
Cl2 Lu2 2.6753(19) . ?
Cl3 Lu4 2.659(2) . ?
Cl3 Lu3 2.687(2) . ?
Cl4 Lu3 2.638(2) . ?
Cl4 Lu4 2.7032(18) . ?
Cl5 Lu6 2.665(2) . ?
Cl5 Lu5 2.675(2) . ?
Cl6 Lu5 2.659(2) . ?
Cl6 Lu6 2.696(2) . ?
Cl7 Lu8 2.6644(18) . ?
Cl7 Lu7 2.6765(18) . ?
Cl8 Lu8 2.6426(19) . ?
Cl8 Lu7 2.6952(19) . ?
Cl9 Lu9 2.6719(19) . ?
Cl9 Lu10 2.6758(18) . ?
Cl10 Lu10 2.6726(19) . ?
Cl10 Lu9 2.6756(19) . ?
Cl11 Lu12 2.672(2) . ?
Cl11 Lu11 2.683(2) . ?
Cl12 Lu12 2.658(2) . ?
Cl12 Lu11 2.6830(19) . ?
O1 Lu1 2.321(6) . ?
O2 Lu2 2.306(6) . ?
O3 Lu3 2.323(6) . ?
O4 Lu4 2.313(6) . ?
O5 Lu10 2.310(6) . ?
O6 Lu6 2.312(6) . ?
O7 Lu7 2.326(6) . ?
O8 Lu8 2.316(6) . ?
O9 Lu9 2.317(6) . ?
O11 Lu11 2.321(6) . ?
O12 Lu12 2.318(6) . ?
O50 Lu5 2.319(6) . ?
Lu1 N3 2.136(7) . ?
Lu1 N1 2.143(7) . ?
Lu2 N4 2.136(7) . ?
Lu2 N2 2.144(6) . ?
Lu3 N5 2.116(7) . ?
Lu3 N7 2.151(7) . ?
Lu4 N8 2.132(7) . ?
Lu4 N6 2.143(7) . ?
Lu5 N9 2.139(6) . ?
Lu5 N10 2.148(6) . ?
Lu6 N11 2.141(6) . ?
Lu6 N12 2.155(6) . ?
Lu7 N15 2.142(7) . ?
Lu7 N13 2.145(7) . ?
Lu8 N16 2.130(7) . ?
Lu8 N14 2.147(7) . ?
Lu9 N17 2.139(7) . ?
Lu9 N19 2.141(7) . ?
Lu10 N18 2.127(7) . ?
Lu10 N20 2.138(7) . ?
Lu11 N21 2.136(7) . ?
Lu11 N23 2.156(7) . ?
Lu12 N22 2.132(7) . ?
Lu12 N24 2.156(7) . ?

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
N1 C1 C3 114.4(8) . . ?
N1 C1 C2 113.7(8) . . ?
C3 C1 C2 110.4(8) . . ?
N1 C1 Lu1 42.4(4) . . ?
C3 C1 Lu1 130.5(7) . . ?
C2 C1 Lu1 119.0(6) . . ?
N1 C4 C6 111.6(7) . . ?
N1 C4 C5 111.3(8) . . ?
C6 C4 C5 106.7(9) . . ?
N2 C7 C8 113.9(7) . . ?
N2 C7 C9 114.9(8) . . ?
C8 C7 C9 110.5(7) . . ?
N2 C7 Lu2 46.9(4) . . ?
C8 C7 Lu2 127.0(6) . . ?
C9 C7 Lu2 122.4(6) . . ?
N2 C10 C11 111.6(7) . . ?
N2 C10 C12 110.7(7) . . ?
C11 C10 C12 110.0(7) . . ?
N3 C13 C18 110.7(8) . . ?
N3 C13 C17 110.7(8) . . ?
C18 C13 C17 109.8(9) . . ?
N3 C16 C14 112.6(9) . . ?
N3 C16 C15 112.9(9) . . ?
C14 C16 C15 111.6(9) . . ?
N3 C16 Lu1 45.5(4) . . ?
C14 C16 Lu1 123.3(7) . . ?
C15 C16 Lu1 125.0(7) . . ?
N4 C19 C20 116.0(8) . . ?
N4 C19 C21 114.3(8) . . ?
C20 C19 C21 108.8(8) . . ?
N4 C19 Lu2 42.3(4) . . ?
C20 C19 Lu2 123.9(6) . . ?
C21 C19 Lu2 127.3(6) . . ?
N4 C22 C24A 111.9(10) . . ?
N4 C22 C24 109.8(15) . . ?
N4 C22 C23 110.1(9) . . ?
C24A C22 C23 101.1(12) . . ?
C24 C22 C23 136.3(17) . . ?
O1 C25 C26 103.0(7) . . ?
C25 C26 C27 103.4(8) . . ?
C28 C27 C26 102.3(8) . . ?
C27 C28 O1 106.1(8) . . ?
O2 C29 C30 105.4(8) . . ?
C31 C30 C29 106.2(8) . . ?
C30 C31 C32 103.3(8) . . ?
O2 C32 C31 103.8(8) . . ?
N5 C101 C103 112.6(8) . . ?
N5 C101 C102 113.0(8) . . ?
C103 C101 C102 111.2(8) . . ?
N5 C101 Lu3 42.2(4) . . ?
C103 C101 Lu3 120.8(6) . . ?
C102 C101 Lu3 127.8(7) . . ?
N5 C104 C106 113.4(8) . . ?
N5 C104 C105 111.5(9) . . ?
C106 C104 C105 105.5(11) . . ?
N6 C107 C109 112.5(7) . . ?
N6 C107 C108 112.3(8) . . ?
C109 C107 C108 109.7(8) . . ?
N6 C110 C112 112.8(8) . . ?
N6 C110 C111 114.6(8) . . ?
C112 C110 C111 110.8(8) . . ?
N6 C110 Lu4 45.0(4) . . ?
C112 C110 Lu4 125.3(6) . . ?
C111 C110 Lu4 123.9(6) . . ?
N7 C113 C115 114.1(7) . . ?
N7 C113 C114 114.7(7) . . ?
C115 C113 C114 109.5(7) . . ?
N7 C113 Lu3 46.7(4) . . ?
C115 C113 Lu3 130.7(6) . . ?
C114 C113 Lu3 119.7(6) . . ?
N7 C116 C118 111.3(7) . . ?
N7 C116 C117 111.8(7) . . ?
C118 C116 C117 110.7(8) . . ?
N8 C119 C120 116.2(8) . . ?
N8 C119 C121 113.6(7) . . ?
C120 C119 C121 109.9(8) . . ?
N8 C119 Lu4 44.7(4) . . ?
C120 C119 Lu4 133.7(6) . . ?
C121 C119 Lu4 116.3(6) . . ?
N8 C122 C123 110.8(7) . . ?
N8 C122 C124 113.2(7) . . ?
C123 C122 C124 109.6(8) . . ?
O4 C125 C126 107.0(9) . . ?
O4 C125 C12A 99.8(14) . . ?
C125 C126 C127 100.3(9) . . ?
C127 C12A C125 105(2) . . ?
C12A C127 C128 110.1(16) . . ?
C128 C127 C126 102.4(8) . . ?
O4 C128 C127 104.7(7) . . ?
O3 C129 C130 106.6(9) . . ?
O3 C129 C13A 101.0(12) . . ?
C129 C130 C131 103.1(10) . . ?
C131 C13A C129 103.4(19) . . ?
C13A C131 C132 108.8(13) . . ?
C132 C131 C130 104.9(9) . . ?
O3 C132 C131 105.5(8) . . ?
N9 C201 C203 114.0(8) . . ?
N9 C201 C202 113.8(7) . . ?
C203 C201 C202 110.4(7) . . ?
N9 C201 Lu5 46.7(3) . . ?
C203 C201 Lu5 120.1(6) . . ?
C202 C201 Lu5 129.5(6) . . ?
N9 C204 C206 111.6(7) . . ?
N9 C204 C205 112.1(6) . . ?
C206 C204 C205 111.2(7) . . ?
N10 C207 C208 115.5(8) . . ?
N10 C207 C209 114.6(7) . . ?
C208 C207 C209 109.9(7) . . ?
N10 C210 C211 112.0(15) . . ?
N10 C210 C21A 112.2(10) . . ?
N10 C210 C21B 112.5(10) . . ?
C21A C210 C21B 108.5(12) . . ?
N10 C210 C212 106.8(14) . . ?
C211 C210 C212 107(2) . . ?
N11 C213 C214 114.0(7) . . ?
N11 C213 C215 116.0(8) . . ?
C214 C213 C215 108.8(7) . . ?
N11 C213 Lu6 46.1(4) . . ?
C214 C213 Lu6 125.5(6) . . ?
C215 C213 Lu6 125.6(6) . . ?
N11 C216 C217 111.1(8) . . ?
N11 C216 C218 111.7(7) . . ?
C217 C216 C218 110.7(8) . . ?
N12 C219 C220 115.3(8) . . ?
N12 C219 C221 113.0(7) . . ?
C220 C219 C221 111.3(8) . . ?
N12 C219 Lu6 45.0(3) . . ?
C220 C219 Lu6 132.0(7) . . ?
C221 C219 Lu6 116.7(6) . . ?
N12 C222 C224 110.4(7) . . ?
N12 C222 C223 113.2(8) . . ?
C224 C222 C223 106.6(8) . . ?
O50 C225 C226 104.4(7) . . ?
C225 C226 C227 103.9(8) . . ?
C228 C227 C226 102.4(9) . . ?
O50 C228 C227 104.5(8) . . ?
O6 C229 C230 105.5(8) . . ?
C231 C230 C229 103.7(9) . . ?
C230 C231 C232 106.5(9) . . ?
O6 C232 C231 103.2(8) . . ?
C302 C301 N13 114.0(9) . . ?
C302 C301 C303 111.5(10) . . ?
N13 C301 C303 108.9(7) . . ?
N13 C304 C305 113.3(8) . . ?
N13 C304 C306 113.3(8) . . ?
C305 C304 C306 111.4(8) . . ?
N13 C304 Lu7 42.7(4) . . ?
C305 C304 Lu7 119.7(6) . . ?
C306 C304 Lu7 128.8(6) . . ?
N14 C307 C309 114.6(7) . . ?
N14 C307 C308 113.8(8) . . ?
C309 C307 C308 110.8(7) . . ?
N14 C307 Lu8 46.6(4) . . ?
C309 C307 Lu8 121.1(6) . . ?
C308 C307 Lu8 128.0(6) . . ?
N14 C310 C312 111.5(7) . . ?
N14 C310 C311 112.0(7) . . ?
C312 C310 C311 110.5(7) . . ?
N15 C313 C315 111.0(7) . . ?
N15 C313 C314 110.8(7) . . ?
C315 C313 C314 109.9(8) . . ?
N15 C316 C317 115.5(8) . . ?
N15 C316 C318 113.0(8) . . ?
C317 C316 C318 109.4(8) . . ?
N15 C316 Lu7 45.3(4) . . ?
C317 C316 Lu7 125.7(6) . . ?
C318 C316 Lu7 124.9(6) . . ?
N16 C319 C320 115.0(7) . . ?
N16 C319 C321 113.7(7) . . ?
C320 C319 C321 111.7(7) . . ?
N16 C319 Lu8 42.6(3) . . ?
C320 C319 Lu8 126.8(6) . . ?
C321 C319 Lu8 121.5(5) . . ?
N16 C322 C32A 112.8(10) . . ?
N16 C322 C323 112.5(9) . . ?
C32A C322 C323 100.7(12) . . ?
N16 C322 C324 109.3(18) . . ?
C323 C322 C324 128(2) . . ?
O7 C325 C326 104.5(8) . . ?
C327 C326 C325 111.5(13) . . ?
C325 C326 C32B 105.9(10) . . ?
C326 C327 C328 102.0(16) . . ?
C328 C32B C326 103.0(12) . . ?
O7 C328 C32B 105.1(10) . . ?
O7 C328 C327 101.5(11) . . ?
O8 C329 C330 103.4(7) . . ?
C331 C330 C329 104.9(8) . . ?
C330 C331 C332 105.6(8) . . ?
O8 C332 C331 106.0(7) . . ?
N17 C401 C402 114.4(9) . . ?
N17 C401 C403 111.8(10) . . ?
C402 C401 C403 111.2(10) . . ?
N17 C404 C406 112.6(10) . . ?
N17 C404 C405 110.6(9) . . ?
C406 C404 C405 107.8(12) . . ?
N18 C407 C408 113.0(7) . . ?
N18 C407 C409 113.6(7) . . ?
C408 C407 C409 112.6(8) . . ?
N18 C410 C412 110.7(8) . . ?
N18 C410 C411 112.7(8) . . ?
C412 C410 C411 111.3(9) . . ?
N19 C413 C414 110.7(7) . . ?
N19 C413 C415 111.4(8) . . ?
C414 C413 C415 110.5(9) . . ?
N19 C416 C417 114.8(8) . . ?
N19 C416 C418 113.1(8) . . ?
C417 C416 C418 111.2(8) . . ?
N19 C416 Lu9 46.9(4) . . ?
C417 C416 Lu9 125.7(6) . . ?
C418 C416 Lu9 123.0(6) . . ?
N20 C419 C420 114.6(8) . . ?
N20 C419 C421 110.6(7) . . ?
C420 C419 C421 109.9(8) . . ?
N20 C422 C424 110.9(9) . . ?
N20 C422 C423 114.4(8) . . ?
C424 C422 C423 114.1(9) . . ?
N20 C422 Lu10 46.9(4) . . ?
C424 C422 Lu10 120.0(7) . . ?
C423 C422 Lu10 125.9(7) . . ?
O9 C425 C426 105.0(7) . . ?
C427 C426 C425 110(2) . . ?
C425 C426 C42A 102.6(9) . . ?
C426 C427 C428 107(4) . . ?
C428 C42A C426 103.1(9) . . ?
O9 C428 C42A 105.3(8) . . ?
O9 C428 C427 103(2) . . ?
O5 C429 C430 104.8(7) . . ?
C431 C430 C429 102.3(7) . . ?
C430 C431 C432 103.1(8) . . ?
O5 C432 C431 102.8(7) . . ?
N21 C501 C502 114.2(10) . . ?
N21 C501 C503 111.2(10) . . ?
C502 C501 C503 112.3(10) . . ?
N21 C501 Lu11 43.1(4) . . ?
C502 C501 Lu11 132.9(8) . . ?
C503 C501 Lu11 114.7(8) . . ?
C505 C504 N21 121.5(15) . . ?
C505 C504 C506 84(3) . . ?
N21 C504 C506 114.0(13) . . ?
N21 C504 C50B 106.5(12) . . ?
N21 C504 C50A 105.4(13) . . ?
C50B C504 C50A 128(2) . . ?
C504 C505 C506 49.0(16) . . ?
C504 C506 C505 47.0(15) . . ?
N22 C507 C508 114.3(10) . . ?
N22 C507 C509 112.4(9) . . ?
C508 C507 C509 112.5(11) . . ?
N22 C510 C512 115.1(8) . . ?
N22 C510 C511 114.3(8) . . ?
C512 C510 C511 109.9(8) . . ?
N22 C510 Lu12 42.1(4) . . ?
C512 C510 Lu12 120.1(6) . . ?
C511 C510 Lu12 129.9(6) . . ?
N23 C513 C514 112.8(7) . . ?
N23 C513 C515 111.4(7) . . ?
C514 C513 C515 109.7(8) . . ?
N23 C516 C517 112.5(8) . . ?
N23 C516 C518 115.3(7) . . ?
C517 C516 C518 109.8(7) . . ?
N23 C516 Lu11 47.3(4) . . ?
C517 C516 Lu11 124.2(6) . . ?
C518 C516 Lu11 126.0(6) . . ?
N24 C519 C521 114.2(9) . . ?
N24 C519 C520 112.3(10) . . ?
C521 C519 C520 110.4(10) . . ?
N24 C519 Lu12 45.8(4) . . ?
C521 C519 Lu12 125.8(8) . . ?
C520 C519 Lu12 123.8(8) . . ?
N24 C522 C524 113.6(8) . . ?
N24 C522 C523 112.6(7) . . ?
C524 C522 C523 108.3(8) . . ?
O11 C525 C526 104.0(7) . . ?
C525 C526 C527 103.2(8) . . ?
C528 C527 C526 102.3(8) . . ?
C527 C528 O11 106.1(8) . . ?
O12 C529 C530 104.8(8) . . ?
C529 C530 C531 102.3(8) . . ?
C532 C531 C530 100.1(8) . . ?
O12 C532 C531 103.9(8) . . ?
Lu2 Cl1 Lu1 101.71(6) . . ?
Lu1 Cl2 Lu2 101.25(6) . . ?
Lu4 Cl3 Lu3 101.69(7) . . ?
Lu3 Cl4 Lu4 101.81(7) . . ?
Lu6 Cl5 Lu5 101.90(7) . . ?
Lu5 Cl6 Lu6 101.49(7) . . ?
Lu8 Cl7 Lu7 102.16(6) . . ?
Lu8 Cl8 Lu7 102.24(6) . . ?
Lu9 Cl9 Lu10 102.26(6) . . ?
Lu10 Cl10 Lu9 102.25(7) . . ?
Lu12 Cl11 Lu11 101.87(7) . . ?
Lu12 Cl12 Lu11 102.25(7) . . ?
C25 O1 C28 109.9(6) . . ?
C25 O1 Lu1 131.2(5) . . ?
C28 O1 Lu1 119.0(5) . . ?
C32 O2 C29 110.1(7) . . ?
C32 O2 Lu2 133.1(5) . . ?
C29 O2 Lu2 116.9(5) . . ?
C132 O3 C129 110.0(6) . . ?
C132 O3 Lu3 133.3(5) . . ?
C129 O3 Lu3 116.6(5) . . ?
C128 O4 C125 109.3(6) . . ?
C128 O4 Lu4 132.3(5) . . ?
C125 O4 Lu4 118.3(5) . . ?
C429 O5 C432 110.2(6) . . ?
C429 O5 Lu10 133.0(5) . . ?
C432 O5 Lu10 116.2(5) . . ?
C229 O6 C232 109.5(7) . . ?
C229 O6 Lu6 132.2(5) . . ?
C232 O6 Lu6 118.1(5) . . ?
C325 O7 C328 109.5(7) . . ?
C325 O7 Lu7 131.0(5) . . ?
C328 O7 Lu7 119.6(5) . . ?
C329 O8 C332 108.4(6) . . ?
C329 O8 Lu8 134.8(5) . . ?
C332 O8 Lu8 116.7(5) . . ?
C425 O9 C428 109.5(6) . . ?
C425 O9 Lu9 133.9(5) . . ?
C428 O9 Lu9 116.3(5) . . ?
C525 O11 C528 110.1(6) . . ?
C525 O11 Lu11 133.3(5) . . ?
C528 O11 Lu11 116.2(5) . . ?
C529 O12 C532 110.3(6) . . ?
C529 O12 Lu12 132.2(5) . . ?
C532 O12 Lu12 117.4(5) . . ?
C225 O50 C228 110.2(6) . . ?
C225 O50 Lu5 132.1(5) . . ?
C228 O50 Lu5 117.7(5) . . ?
N3 Lu1 N1 114.5(3) . . ?
N3 Lu1 O1 91.9(3) . . ?
N1 Lu1 O1 96.6(2) . . ?
N3 Lu1 Cl2 125.3(2) . . ?
N1 Lu1 Cl2 120.2(2) . . ?
O1 Lu1 Cl2 80.01(16) . . ?
N3 Lu1 Cl1 94.8(2) . . ?
N1 Lu1 Cl1 100.7(2) . . ?
O1 Lu1 Cl1 156.85(16) . . ?
Cl2 Lu1 Cl1 78.06(6) . . ?
N3 Lu1 C16 29.3(3) . . ?
N1 Lu1 C16 143.6(3) . . ?
O1 Lu1 C16 89.9(3) . . ?
Cl2 Lu1 C16 96.2(2) . . ?
Cl1 Lu1 C16 85.2(2) . . ?
N3 Lu1 C1 100.8(3) . . ?
N1 Lu1 C1 27.1(3) . . ?
O1 Lu1 C1 121.6(2) . . ?
Cl2 Lu1 C1 129.53(19) . . ?
Cl1 Lu1 C1 78.79(18) . . ?
C16 Lu1 C1 125.6(3) . . ?
N4 Lu2 N2 118.8(3) . . ?
N4 Lu2 O2 92.8(2) . . ?
N2 Lu2 O2 90.7(2) . . ?
N4 Lu2 Cl1 117.6(2) . . ?
N2 Lu2 Cl1 123.53(19) . . ?
O2 Lu2 Cl1 83.12(15) . . ?
N4 Lu2 Cl2 100.5(2) . . ?
N2 Lu2 Cl2 94.58(19) . . ?
O2 Lu2 Cl2 161.11(15) . . ?
Cl1 Lu2 Cl2 78.84(6) . . ?
N4 Lu2 C7 147.2(3) . . ?
N2 Lu2 C7 30.0(2) . . ?
O2 Lu2 C7 81.6(2) . . ?
Cl1 Lu2 C7 93.97(18) . . ?
Cl2 Lu2 C7 94.00(19) . . ?
N4 Lu2 C19 27.5(3) . . ?
N2 Lu2 C19 93.9(3) . . ?
O2 Lu2 C19 105.8(2) . . ?
Cl1 Lu2 C19 141.83(19) . . ?
Cl2 Lu2 C19 91.98(18) . . ?
C7 Lu2 C19 123.8(3) . . ?
N5 Lu3 N7 119.0(3) . . ?
N5 Lu3 O3 92.4(2) . . ?
N7 Lu3 O3 90.2(2) . . ?
N5 Lu3 Cl4 118.4(2) . . ?
N7 Lu3 Cl4 122.4(2) . . ?
O3 Lu3 Cl4 83.40(15) . . ?
N5 Lu3 Cl3 99.2(2) . . ?
N7 Lu3 Cl3 96.78(19) . . ?
O3 Lu3 Cl3 161.40(16) . . ?
Cl4 Lu3 Cl3 78.30(6) . . ?
N5 Lu3 C113 146.7(3) . . ?
N7 Lu3 C113 29.5(3) . . ?
O3 Lu3 C113 80.9(2) . . ?
Cl4 Lu3 C113 93.37(19) . . ?
Cl3 Lu3 C113 96.75(18) . . ?
N5 Lu3 C101 28.2(3) . . ?
N7 Lu3 C101 93.9(3) . . ?
O3 Lu3 C101 106.2(2) . . ?
Cl4 Lu3 C101 142.8(2) . . ?
Cl3 Lu3 C101 90.54(18) . . ?
C113 Lu3 C101 123.3(3) . . ?
N8 Lu4 N6 115.1(3) . . ?
N8 Lu4 O4 94.7(2) . . ?
N6 Lu4 O4 90.6(2) . . ?
N8 Lu4 Cl3 117.26(19) . . ?
N6 Lu4 Cl3 127.47(19) . . ?
O4 Lu4 Cl3 81.71(15) . . ?
N8 Lu4 Cl4 103.77(19) . . ?
N6 Lu4 Cl4 93.73(19) . . ?
O4 Lu4 Cl4 156.94(15) . . ?
Cl3 Lu4 Cl4 77.66(6) . . ?
N8 Lu4 C119 28.6(2) . . ?
N6 Lu4 C119 99.4(3) . . ?
O4 Lu4 C119 120.1(2) . . ?
Cl3 Lu4 C119 129.31(18) . . ?
Cl4 Lu4 C119 81.53(18) . . ?
N8 Lu4 C110 144.4(3) . . ?
N6 Lu4 C110 29.4(3) . . ?
O4 Lu4 C110 86.0(2) . . ?
Cl3 Lu4 C110 98.07(19) . . ?
Cl4 Lu4 C110 86.77(19) . . ?
C119 Lu4 C110 126.4(3) . . ?
N9 Lu5 N10 118.2(2) . . ?
N9 Lu5 O50 91.1(2) . . ?
N10 Lu5 O50 92.5(2) . . ?
N9 Lu5 Cl6 122.10(18) . . ?
N10 Lu5 Cl6 119.54(19) . . ?
O50 Lu5 Cl6 82.58(15) . . ?
N9 Lu5 Cl5 97.22(19) . . ?
N10 Lu5 Cl5 98.60(19) . . ?
O50 Lu5 Cl5 160.84(15) . . ?
Cl6 Lu5 Cl5 78.37(6) . . ?
N9 Lu5 C201 30.0(2) . . ?
N10 Lu5 C201 146.2(3) . . ?
O50 Lu5 C201 80.9(2) . . ?
Cl6 Lu5 C201 92.67(18) . . ?
Cl5 Lu5 C201 97.83(19) . . ?
N11 Lu6 N12 116.1(3) . . ?
N11 Lu6 O6 90.2(2) . . ?
N12 Lu6 O6 95.0(2) . . ?
N11 Lu6 Cl5 127.63(19) . . ?
N12 Lu6 Cl5 116.14(19) . . ?
O6 Lu6 Cl5 81.41(15) . . ?
N11 Lu6 Cl6 93.69(19) . . ?
N12 Lu6 Cl6 103.88(19) . . ?
O6 Lu6 Cl6 156.55(15) . . ?
Cl5 Lu6 Cl6 77.90(6) . . ?
N11 Lu6 C213 29.4(2) . . ?
N12 Lu6 C213 145.2(3) . . ?
O6 Lu6 C213 84.2(2) . . ?
Cl5 Lu6 C213 98.20(18) . . ?
Cl6 Lu6 C213 87.94(18) . . ?
N11 Lu6 C219 99.5(3) . . ?
N12 Lu6 C219 28.8(3) . . ?
O6 Lu6 C219 120.1(2) . . ?
Cl5 Lu6 C219 129.35(19) . . ?
Cl6 Lu6 C219 82.05(19) . . ?
C213 Lu6 C219 127.1(2) . . ?
N15 Lu7 N13 113.8(3) . . ?
N15 Lu7 O7 93.3(3) . . ?
N13 Lu7 O7 96.5(3) . . ?
N15 Lu7 Cl7 127.1(2) . . ?
N13 Lu7 Cl7 119.1(2) . . ?
O7 Lu7 Cl7 79.69(15) . . ?
N15 Lu7 Cl8 95.3(2) . . ?
N13 Lu7 Cl8 100.5(2) . . ?
O7 Lu7 Cl8 155.91(15) . . ?
Cl7 Lu7 Cl8 77.19(6) . . ?
N15 Lu7 C316 29.6(3) . . ?
N13 Lu7 C316 143.2(3) . . ?
O7 Lu7 C316 91.3(2) . . ?
Cl7 Lu7 C316 97.69(18) . . ?
Cl8 Lu7 C316 85.2(2) . . ?
N15 Lu7 C304 99.3(3) . . ?
N13 Lu7 C304 27.8(3) . . ?
O7 Lu7 C304 122.2(2) . . ?
Cl7 Lu7 C304 128.90(18) . . ?
Cl8 Lu7 C304 78.48(19) . . ?
C316 Lu7 C304 124.1(2) . . ?
N16 Lu8 N14 119.5(3) . . ?
N16 Lu8 O8 92.2(2) . . ?
N14 Lu8 O8 90.4(2) . . ?
N16 Lu8 Cl8 117.69(19) . . ?
N14 Lu8 Cl8 122.77(19) . . ?
O8 Lu8 Cl8 84.38(15) . . ?
N16 Lu8 Cl7 99.87(19) . . ?
N14 Lu8 Cl7 94.99(19) . . ?
O8 Lu8 Cl7 162.08(15) . . ?
Cl8 Lu8 Cl7 78.31(6) . . ?
N16 Lu8 C307 147.4(3) . . ?
N14 Lu8 C307 29.9(2) . . ?
O8 Lu8 C307 80.8(2) . . ?
Cl8 Lu8 C307 93.50(18) . . ?
Cl7 Lu8 C307 95.51(19) . . ?
N16 Lu8 C319 27.6(2) . . ?
N14 Lu8 C319 94.0(2) . . ?
O8 Lu8 C319 104.1(2) . . ?
Cl8 Lu8 C319 142.49(18) . . ?
Cl7 Lu8 C319 92.58(17) . . ?
C307 Lu8 C319 123.8(2) . . ?
N17 Lu9 N19 116.1(3) . . ?
N17 Lu9 O9 93.0(3) . . ?
N19 Lu9 O9 91.8(2) . . ?
N17 Lu9 Cl9 118.5(2) . . ?
N19 Lu9 Cl9 125.2(2) . . ?
O9 Lu9 Cl9 80.92(15) . . ?
N17 Lu9 Cl10 102.6(2) . . ?
N19 Lu9 Cl10 95.52(19) . . ?
O9 Lu9 Cl10 157.62(15) . . ?
Cl9 Lu9 Cl10 77.59(6) . . ?
N17 Lu9 C416 145.4(3) . . ?
N19 Lu9 C416 29.8(3) . . ?
O9 Lu9 C416 85.5(2) . . ?
Cl9 Lu9 C416 95.46(19) . . ?
Cl10 Lu9 C416 90.37(19) . . ?
N18 Lu10 N20 115.1(3) . . ?
N18 Lu10 O5 94.3(2) . . ?
N20 Lu10 O5 92.0(3) . . ?
N18 Lu10 Cl10 118.98(19) . . ?
N20 Lu10 Cl10 125.7(2) . . ?
O5 Lu10 Cl10 80.38(15) . . ?
N18 Lu10 Cl9 100.5(2) . . ?
N20 Lu10 Cl9 96.9(2) . . ?
O5 Lu10 Cl9 157.41(15) . . ?
Cl10 Lu10 Cl9 77.58(6) . . ?
N18 Lu10 C422 146.0(3) . . ?
N20 Lu10 C422 30.9(3) . . ?
O5 Lu10 C422 89.0(3) . . ?
Cl10 Lu10 C422 94.96(19) . . ?
Cl9 Lu10 C422 88.0(2) . . ?
N21 Lu11 N23 115.3(3) . . ?
N21 Lu11 O11 94.8(2) . . ?
N23 Lu11 O11 92.6(2) . . ?
N21 Lu11 Cl12 101.7(2) . . ?
N23 Lu11 Cl12 94.75(19) . . ?
O11 Lu11 Cl12 156.99(15) . . ?
N21 Lu11 Cl11 119.8(2) . . ?
N23 Lu11 Cl11 124.83(19) . . ?
O11 Lu11 Cl11 80.30(15) . . ?
Cl12 Lu11 Cl11 77.62(6) . . ?
N21 Lu11 C516 145.8(3) . . ?
N23 Lu11 C516 30.5(2) . . ?
O11 Lu11 C516 88.8(2) . . ?
Cl12 Lu11 C516 86.54(19) . . ?
Cl11 Lu11 C516 94.37(18) . . ?
N21 Lu11 C501 28.0(3) . . ?
N23 Lu11 C501 94.7(3) . . ?
O11 Lu11 C501 116.0(3) . . ?
Cl12 Lu11 C501 85.1(2) . . ?
Cl11 Lu11 C501 137.6(2) . . ?
C516 Lu11 C501 123.2(3) . . ?
N22 Lu12 N24 118.0(3) . . ?
N22 Lu12 O12 93.4(3) . . ?
N24 Lu12 O12 90.3(2) . . ?
N22 Lu12 Cl12 118.0(2) . . ?
N24 Lu12 Cl12 123.8(2) . . ?
O12 Lu12 Cl12 82.19(16) . . ?
N22 Lu12 Cl11 98.4(2) . . ?
N24 Lu12 Cl11 97.97(19) . . ?
O12 Lu12 Cl11 160.21(16) . . ?
Cl12 Lu12 Cl11 78.25(6) . . ?
N22 Lu12 C519 146.6(3) . . ?
N24 Lu12 C519 29.6(3) . . ?
O12 Lu12 C519 82.6(3) . . ?
Cl12 Lu12 C519 94.4(2) . . ?
Cl11 Lu12 C519 95.8(2) . . ?
N22 Lu12 C510 26.8(3) . . ?
N24 Lu12 C510 95.6(3) . . ?
O12 Lu12 C510 109.4(2) . . ?
Cl12 Lu12 C510 139.42(19) . . ?
Cl11 Lu12 C510 87.78(19) . . ?
C519 Lu12 C510 125.1(3) . . ?
C1 N1 C4 112.8(7) . . ?
C1 N1 Lu1 110.5(5) . . ?
C4 N1 Lu1 136.0(6) . . ?
C7 N2 C10 113.1(6) . . ?
C7 N2 Lu2 103.2(5) . . ?
C10 N2 Lu2 143.4(5) . . ?
C16 N3 C13 114.9(7) . . ?
C16 N3 Lu1 105.2(5) . . ?
C13 N3 Lu1 139.1(6) . . ?
C19 N4 C22 116.2(7) . . ?
C19 N4 Lu2 110.2(5) . . ?
C22 N4 Lu2 133.3(6) . . ?
C104 N5 C101 115.0(7) . . ?
C104 N5 Lu3 134.7(6) . . ?
C101 N5 Lu3 109.6(5) . . ?
C107 N6 C110 113.4(7) . . ?
C107 N6 Lu4 140.0(6) . . ?
C110 N6 Lu4 105.6(5) . . ?
C113 N7 C116 113.1(7) . . ?
C113 N7 Lu3 103.8(5) . . ?
C116 N7 Lu3 142.3(6) . . ?
C119 N8 C122 114.7(7) . . ?
C119 N8 Lu4 106.8(5) . . ?
C122 N8 Lu4 137.5(5) . . ?
C201 N9 C204 113.2(6) . . ?
C201 N9 Lu5 103.3(5) . . ?
C204 N9 Lu5 143.0(5) . . ?
C210 N10 C207 114.6(7) . . ?
C210 N10 Lu5 135.0(6) . . ?
C207 N10 Lu5 110.2(5) . . ?
C213 N11 C216 114.0(6) . . ?
C213 N11 Lu6 104.5(5) . . ?
C216 N11 Lu6 140.6(5) . . ?
C222 N12 C219 115.3(7) . . ?
C222 N12 Lu6 137.1(6) . . ?
C219 N12 Lu6 106.2(5) . . ?
C301 N13 C304 114.7(7) . . ?
C301 N13 Lu7 135.6(6) . . ?
C304 N13 Lu7 109.6(5) . . ?
C310 N14 C307 112.5(6) . . ?
C310 N14 Lu8 143.3(5) . . ?
C307 N14 Lu8 103.5(5) . . ?
C313 N15 C316 113.4(7) . . ?
C313 N15 Lu7 140.8(6) . . ?
C316 N15 Lu7 105.1(5) . . ?
C319 N16 C322 116.1(7) . . ?
C319 N16 Lu8 109.8(5) . . ?
C322 N16 Lu8 133.9(6) . . ?
C404 N17 C401 114.9(8) . . ?
C404 N17 Lu9 133.8(6) . . ?
C401 N17 Lu9 110.6(6) . . ?
C410 N18 C407 113.9(7) . . ?
C410 N18 Lu10 134.6(6) . . ?
C407 N18 Lu10 111.2(5) . . ?
C416 N19 C413 111.9(7) . . ?
C416 N19 Lu9 103.3(5) . . ?
C413 N19 Lu9 143.9(6) . . ?
C419 N20 C422 111.9(7) . . ?
C419 N20 Lu10 145.4(6) . . ?
C422 N20 Lu10 102.3(5) . . ?
C501 N21 C504 114.1(7) . . ?
C501 N21 Lu11 108.9(5) . . ?
C504 N21 Lu11 136.2(6) . . ?
C510 N22 C507 115.8(8) . . ?
C510 N22 Lu12 111.1(6) . . ?
C507 N22 Lu12 132.5(6) . . ?
C513 N23 C516 113.2(6) . . ?
C513 N23 Lu11 143.6(6) . . ?
C516 N23 Lu11 102.2(5) . . ?
C522 N24 C519 113.5(7) . . ?
C522 N24 Lu12 141.5(6) . . ?
C519 N24 Lu12 104.6(5) . . ?

_refine_diff_density_max         4.296
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.163

####################################################################### 
# 
# 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_mo_ts168b_0m
_database_code_depnum_ccdc_archive 'CCDC 1471668'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H102 Cl10 Li2 N4 O4 Sc4'
_chemical_formula_weight         1323.53

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.7751(14)
_cell_length_b                   8.6911(7)
_cell_length_c                   23.4303(17)
_cell_angle_alpha                90
_cell_angle_beta                 111.246(2)
_cell_angle_gamma                90
_cell_volume                     3373.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3330
_cell_measurement_theta_min      2.458
_cell_measurement_theta_max      26.57

_exptl_crystal_description       needle
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             1396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    0.820
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8530
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 The crystals were very tiny and the diffraction 
 pattern was not that good. We had very less intensity
 below a resolution of 0.9 A. Therefore we had to restrain the
 disorder model of the THF molecules.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   I-mus
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24674
_diffrn_reflns_av_unetI/netI     0.1162
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.824
_diffrn_reflns_theta_max         27.261
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7413
_reflns_number_gt                4378
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       COSMO
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7413
_refine_ls_number_parameters     372
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.72691(5) 0.38575(8) 0.09639(3) 0.01836(18) Uani 1 1 d . . . . .
Sc2 Sc 0.68287(4) 0.53062(8) -0.05635(3) 0.01848(19) Uani 1 1 d . . . . .
Cl1 Cl 0.76347(6) 0.30013(10) 0.00409(4) 0.0218(2) Uani 1 1 d . . . . .
Cl2 Cl 0.73170(6) 0.64659(10) 0.05000(4) 0.0256(3) Uani 1 1 d . . . . .
Cl3 Cl 0.63581(6) 0.47797(12) 0.14844(4) 0.0316(3) Uani 1 1 d . . . . .
Cl4 Cl 0.43026(6) 0.28155(11) 0.09244(4) 0.0250(2) Uani 1 1 d . . . . .
Cl5 Cl 0.57637(6) 0.37984(11) -0.00772(4) 0.0229(2) Uani 1 1 d . . . . .
Li Li 0.5185(4) 0.4345(8) 0.0667(3) 0.0304(18) Uani 1 1 d . . . . .
O1 O 0.69264(18) 0.1477(3) 0.10237(11) 0.0292(7) Uani 1 1 d . . . . .
O2 O 0.62038(17) 0.3718(3) -0.13038(11) 0.0258(7) Uani 1 1 d . . . . .
N1 N 0.82891(19) 0.3882(3) 0.16691(13) 0.0221(8) Uani 1 1 d . . . . .
N2 N 0.7548(2) 0.6196(3) -0.09463(13) 0.0224(8) Uani 1 1 d . . . . .
C1 C 0.8610(3) 0.4797(5) 0.22379(18) 0.0307(11) Uani 1 1 d . . . . .
H1 H 0.9212 0.4704 0.2397 0.037 Uiso 1 1 calc R U . . .
C2 C 0.8315(3) 0.4175(5) 0.27304(18) 0.0416(13) Uani 1 1 d . . . . .
H2A H 0.7724 0.4147 0.2570 0.062 Uiso 1 1 calc R U . . .
H2B H 0.8506 0.4846 0.3091 0.062 Uiso 1 1 calc R U . . .
H2C H 0.8527 0.3133 0.2846 0.062 Uiso 1 1 calc R U . . .
C3 C 0.8403(3) 0.6485(5) 0.2121(2) 0.0389(12) Uani 1 1 d . . . . .
H3A H 0.7817 0.6620 0.1992 0.058 Uiso 1 1 calc R U . . .
H3B H 0.8584 0.6856 0.1797 0.058 Uiso 1 1 calc R U . . .
H3C H 0.8673 0.7072 0.2497 0.058 Uiso 1 1 calc R U . . .
C4 C 0.8891(3) 0.2838(5) 0.15796(17) 0.0267(10) Uani 1 1 d . . . . .
H4 H 0.8594 0.2208 0.1209 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9263(3) 0.1688(5) 0.21067(19) 0.0411(13) Uani 1 1 d . . . . .
H5A H 0.8833 0.1089 0.2169 0.062 Uiso 1 1 calc R U . . .
H5B H 0.9565 0.2251 0.2483 0.062 Uiso 1 1 calc R U . . .
H5C H 0.9629 0.0993 0.2004 0.062 Uiso 1 1 calc R U . . .
C6 C 0.9545(3) 0.3696(5) 0.14333(19) 0.0366(12) Uani 1 1 d . . . . .
H6A H 0.9296 0.4336 0.1069 0.055 Uiso 1 1 calc R U . . .
H6B H 0.9912 0.2953 0.1356 0.055 Uiso 1 1 calc R U . . .
H6C H 0.9850 0.4350 0.1781 0.055 Uiso 1 1 calc R U . . .
C7 C 0.8094(3) 0.5046(4) -0.10527(18) 0.0294(11) Uani 1 1 d . . . . .
H7 H 0.7894 0.4015 -0.0982 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8960(3) 0.5179(5) -0.0602(2) 0.0366(12) Uani 1 1 d . . . . .
H8A H 0.8967 0.5119 -0.0183 0.055 Uiso 1 1 calc R U . . .
H8B H 0.9188 0.6166 -0.0662 0.055 Uiso 1 1 calc R U . . .
H8C H 0.9283 0.4337 -0.0672 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8078(3) 0.5034(6) -0.1713(2) 0.0509(14) Uani 1 1 d . . . . .
H9A H 0.7531 0.4792 -0.1996 0.076 Uiso 1 1 calc R U . . .
H9B H 0.8455 0.4253 -0.1752 0.076 Uiso 1 1 calc R U . . .
H9C H 0.8238 0.6048 -0.1814 0.076 Uiso 1 1 calc R U . . .
C10 C 0.7683(3) 0.7779(4) -0.11145(18) 0.0282(10) Uani 1 1 d . . . . .
H10 H 0.8219 0.7805 -0.1162 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7713(3) 0.8906(4) -0.0611(2) 0.0366(12) Uani 1 1 d . . . . .
H11A H 0.7179 0.8970 -0.0579 0.055 Uiso 1 1 calc R U . . .
H11B H 0.7870 0.9925 -0.0709 0.055 Uiso 1 1 calc R U . . .
H11C H 0.8109 0.8552 -0.0221 0.055 Uiso 1 1 calc R U . . .
C12 C 0.7043(3) 0.8262(5) -0.1724(2) 0.0404(12) Uani 1 1 d . . . . .
H12A H 0.6507 0.8185 -0.1697 0.061 Uiso 1 1 calc R U . . .
H12B H 0.7071 0.7584 -0.2050 0.061 Uiso 1 1 calc R U . . .
H12C H 0.7142 0.9327 -0.1816 0.061 Uiso 1 1 calc R U . . .
C13 C 0.7055(7) 0.0677(11) 0.1598(3) 0.031(2) Uani 0.66(2) 1 d . U P A 1
H13A H 0.7595 0.0190 0.1751 0.037 Uiso 0.66(2) 1 calc R U P A 1
H13B H 0.7021 0.1410 0.1911 0.037 Uiso 0.66(2) 1 calc R U P A 1
C14 C 0.6432(8) -0.0482(13) 0.1476(5) 0.042(2) Uani 0.66(2) 1 d . U P A 1
H14A H 0.6051 -0.0213 0.1681 0.050 Uiso 0.66(2) 1 calc R U P A 1
H14B H 0.6673 -0.1498 0.1628 0.050 Uiso 0.66(2) 1 calc R U P A 1
C13A C 0.6743(15) 0.105(2) 0.1585(7) 0.035(3) Uani 0.34(2) 1 d . U P A 2
H13C H 0.7241 0.0721 0.1920 0.042 Uiso 0.34(2) 1 calc R U P A 2
H13D H 0.6514 0.1947 0.1728 0.042 Uiso 0.34(2) 1 calc R U P A 2
C14A C 0.6188(13) -0.014(2) 0.1414(9) 0.034(3) Uani 0.34(2) 1 d . U P A 2
H14C H 0.5692 0.0165 0.1485 0.040 Uiso 0.34(2) 1 calc R U P A 2
H14D H 0.6416 -0.1057 0.1669 0.040 Uiso 0.34(2) 1 calc R U P A 2
C15 C 0.5985(3) -0.0525(5) 0.0769(2) 0.0394(12) Uani 1 1 d . . . . .
H15A H 0.5895 -0.1594 0.0613 0.047 Uiso 0.66(2) 1 calc R U P A 1
H15B H 0.5462 0.0023 0.0643 0.047 Uiso 0.66(2) 1 calc R U P A 1
H15C H 0.5428 -0.0191 0.0527 0.047 Uiso 0.34(2) 1 calc R U P A 2
H15D H 0.6024 -0.1650 0.0719 0.047 Uiso 0.34(2) 1 calc R U P A 2
C16 C 0.6578(3) 0.0302(4) 0.05601(17) 0.0333(12) Uani 1 1 d . . . . .
H16A H 0.7000 -0.0411 0.0536 0.040 Uiso 1 1 calc R U . . .
H16B H 0.6304 0.0775 0.0153 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5792(3) 0.4265(5) -0.19292(16) 0.0331(12) Uani 1 1 d D . . . .
H17A H 0.6119 0.5052 -0.2039 0.040 Uiso 0.875(11) 1 calc R U P B 1
H17B H 0.5259 0.4711 -0.1980 0.040 Uiso 0.875(11) 1 calc R U P B 1
H17C H 0.6184 0.4494 -0.2129 0.040 Uiso 0.125(11) 1 calc R U P B 2
H17D H 0.5474 0.5203 -0.1934 0.040 Uiso 0.125(11) 1 calc R U P B 2
C18 C 0.5699(5) 0.2851(5) -0.2316(2) 0.0357(15) Uani 0.875(11) 1 d . U P B 1
H18A H 0.5244 0.2960 -0.2712 0.043 Uiso 0.875(11) 1 calc R U P B 1
H18B H 0.6199 0.2629 -0.2394 0.043 Uiso 0.875(11) 1 calc R U P B 1
C19 C 0.5533(5) 0.1637(8) -0.1931(3) 0.0348(16) Uani 0.875(11) 1 d . U P B 1
H19A H 0.5642 0.0598 -0.2057 0.042 Uiso 0.875(11) 1 calc R U P B 1
H19B H 0.4968 0.1684 -0.1950 0.042 Uiso 0.875(11) 1 calc R U P B 1
C20 C 0.6128(4) 0.2050(6) -0.1293(3) 0.0327(15) Uani 0.875(11) 1 d . U P B 1
H20A H 0.5917 0.1730 -0.0974 0.039 Uiso 0.875(11) 1 calc R U P B 1
H20B H 0.6657 0.1547 -0.1212 0.039 Uiso 0.875(11) 1 calc R U P B 1
C18A C 0.524(2) 0.292(3) -0.2253(16) 0.031(3) Uani 0.125(11) 1 d D U P B 2
H18C H 0.5152 0.2896 -0.2694 0.037 Uiso 0.125(11) 1 calc R U P B 2
H18D H 0.4704 0.3007 -0.2208 0.037 Uiso 0.125(11) 1 calc R U P B 2
C19A C 0.569(4) 0.147(5) -0.1924(18) 0.032(3) Uani 0.125(11) 1 d D U P B 2
H19C H 0.6206 0.1290 -0.1988 0.038 Uiso 0.125(11) 1 calc R U P B 2
H19D H 0.5355 0.0526 -0.2020 0.038 Uiso 0.125(11) 1 calc R U P B 2
C20A C 0.581(3) 0.216(5) -0.1278(18) 0.030(3) Uani 0.125(11) 1 d D U P B 2
H20C H 0.5288 0.2292 -0.1222 0.036 Uiso 0.125(11) 1 calc R U P B 2
H20D H 0.6170 0.1507 -0.0944 0.036 Uiso 0.125(11) 1 calc R U P B 2
C101 C 1.0383(3) 1.1764(5) -0.1064(2) 0.0524(15) Uani 1 1 d . . . . .
H10A H 1.0802 1.2422 -0.0783 0.079 Uiso 1 1 calc R U . . .
H10B H 0.9872 1.2330 -0.1218 0.079 Uiso 1 1 calc R U . . .
H10C H 1.0541 1.1463 -0.1408 0.079 Uiso 1 1 calc R U . . .
C102 C 1.0281(3) 1.0331(5) -0.0725(2) 0.0407(12) Uani 1 1 d . . . . .
H10D H 1.0798 0.9762 -0.0572 0.049 Uiso 1 1 calc R U . . .
H41E H 0.9872 0.9652 -0.1015 0.049 Uiso 1 1 calc R U . . .
C103 C 1.0021(3) 1.0706(5) -0.0189(2) 0.0388(12) Uani 1 1 d . . . . .
H10F H 0.9484 1.1203 -0.0347 0.047 Uiso 1 1 calc R U . . .
H10G H 1.0407 1.1454 0.0082 0.047 Uiso 1 1 calc R U . . .


_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
Sc1 N1 1.961(3) . ?
Sc1 O1 2.175(3) . ?
Sc1 Cl3 2.4866(14) . ?
Sc1 Cl2 2.5289(12) . ?
Sc1 Cl1 2.5831(12) . ?
Sc1 C4 2.857(4) . ?
Sc1 Cl5 2.8953(11) . ?
Sc1 Li 3.539(7) . ?
Sc1 Sc2 3.6022(10) . ?
Sc2 N2 1.966(3) . ?
Sc2 O2 2.180(2) . ?
Sc2 Cl4 2.4883(12) 3_665 ?
Sc2 Cl2 2.5321(11) . ?
Sc2 Cl1 2.5691(11) . ?
Sc2 Cl5 2.8570(13) . ?
Sc2 C7 2.879(5) . ?
Sc2 Li 3.511(8) 3_665 ?
Cl3 Li 2.294(7) . ?
Cl4 Li 2.296(8) . ?
Cl4 Sc2 2.4883(12) 3_665 ?
Cl5 Li 2.372(8) . ?
Cl5 Li 2.381(7) 3_665 ?
Li Cl5 2.381(7) 3_665 ?
Li Li 3.165(13) 3_665 ?
Li Sc2 3.512(8) 3_665 ?
O1 C16 1.456(4) . ?
O1 C13 1.457(8) . ?
O1 C13A 1.511(18) . ?
O2 C20 1.457(6) . ?
O2 C17 1.460(4) . ?
O2 C20A 1.53(5) . ?
N1 C4 1.475(5) . ?
N1 C1 1.477(5) . ?
N2 C10 1.475(5) . ?
N2 C7 1.476(5) . ?
C1 C3 1.513(5) . ?
C1 C2 1.529(6) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.521(6) . ?
C4 C5 1.539(5) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.523(6) . ?
C7 C9 1.538(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.519(6) . ?
C10 C12 1.526(5) . ?
C10 H10 1.0000 . ?
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 1.447(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.555(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C13A C14A 1.39(2) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A C15 1.46(2) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15 C16 1.497(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.499(6) . ?
C17 C18A 1.541(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C18 C19 1.484(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.529(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C18A C19A 1.55(2) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A C20A 1.57(2) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C101 C102 1.522(6) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C103 1.523(6) . ?
C102 H10D 0.9900 . ?
C102 H41E 0.9900 . ?
C103 C103 1.531(8) 3_775 ?
C103 H10F 0.9900 . ?
C103 H10G 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
N1 Sc1 O1 98.70(12) . . ?
N1 Sc1 Cl3 98.67(10) . . ?
O1 Sc1 Cl3 91.58(9) . . ?
N1 Sc1 Cl2 100.80(10) . . ?
O1 Sc1 Cl2 159.07(7) . . ?
Cl3 Sc1 Cl2 92.94(4) . . ?
N1 Sc1 Cl1 105.80(10) . . ?
O1 Sc1 Cl1 86.63(8) . . ?
Cl3 Sc1 Cl1 155.46(4) . . ?
Cl2 Sc1 Cl1 80.82(4) . . ?
N1 Sc1 C4 28.66(12) . . ?
O1 Sc1 C4 85.84(11) . . ?
Cl3 Sc1 C4 124.73(9) . . ?
Cl2 Sc1 C4 108.05(9) . . ?
Cl1 Sc1 C4 79.59(9) . . ?
N1 Sc1 Cl5 179.62(10) . . ?
O1 Sc1 Cl5 80.94(7) . . ?
Cl3 Sc1 Cl5 81.47(4) . . ?
Cl2 Sc1 Cl5 79.55(3) . . ?
Cl1 Sc1 Cl5 74.07(3) . . ?
C4 Sc1 Cl5 151.07(9) . . ?
N1 Sc1 Li 138.30(15) . . ?
O1 Sc1 Li 80.14(14) . . ?
Cl3 Sc1 Li 40.20(11) . . ?
Cl2 Sc1 Li 90.24(12) . . ?
Cl1 Sc1 Li 115.67(12) . . ?
C4 Sc1 Li 158.34(14) . . ?
Cl5 Sc1 Li 41.79(11) . . ?
N1 Sc1 Sc2 129.41(10) . . ?
O1 Sc1 Sc2 115.55(7) . . ?
Cl3 Sc1 Sc2 115.40(4) . . ?
Cl2 Sc1 Sc2 44.66(3) . . ?
Cl1 Sc1 Sc2 45.48(3) . . ?
C4 Sc1 Sc2 115.22(9) . . ?
Cl5 Sc1 Sc2 50.75(3) . . ?
Li Sc1 Sc2 85.86(11) . . ?
N2 Sc2 O2 96.56(12) . . ?
N2 Sc2 Cl4 99.54(10) . 3_665 ?
O2 Sc2 Cl4 91.67(8) . 3_665 ?
N2 Sc2 Cl2 104.16(9) . . ?
O2 Sc2 Cl2 158.33(9) . . ?
Cl4 Sc2 Cl2 91.14(4) 3_665 . ?
N2 Sc2 Cl1 103.49(10) . . ?
O2 Sc2 Cl1 88.07(7) . . ?
Cl4 Sc2 Cl1 156.84(5) 3_665 . ?
Cl2 Sc2 Cl1 81.03(3) . . ?
N2 Sc2 Cl5 175.14(10) . . ?
O2 Sc2 Cl5 78.85(8) . . ?
Cl4 Sc2 Cl5 82.28(4) 3_665 . ?
Cl2 Sc2 Cl5 80.24(4) . . ?
Cl1 Sc2 Cl5 74.95(4) . . ?
N2 Sc2 C7 28.22(11) . . ?
O2 Sc2 C7 83.10(11) . . ?
Cl4 Sc2 C7 124.60(9) 3_665 . ?
Cl2 Sc2 C7 112.60(9) . . ?
Cl1 Sc2 C7 78.36(8) . . ?
Cl5 Sc2 C7 148.08(8) . . ?
N2 Sc2 Li 138.51(14) . 3_665 ?
O2 Sc2 Li 77.70(14) . 3_665 ?
Cl4 Sc2 Li 40.70(11) 3_665 3_665 ?
Cl2 Sc2 Li 90.63(12) . 3_665 ?
Cl1 Sc2 Li 117.15(12) . 3_665 ?
Cl5 Sc2 Li 42.37(11) . 3_665 ?
C7 Sc2 Li 154.52(13) . 3_665 ?
N2 Sc2 Sc1 130.35(9) . . ?
O2 Sc2 Sc1 115.71(7) . . ?
Cl4 Sc2 Sc1 115.14(4) 3_665 . ?
Cl2 Sc2 Sc1 44.59(3) . . ?
Cl1 Sc2 Sc1 45.80(3) . . ?
Cl5 Sc2 Sc1 51.70(2) . . ?
C7 Sc2 Sc1 116.63(8) . . ?
Li Sc2 Sc1 87.02(11) 3_665 . ?
Sc2 Cl1 Sc1 88.72(4) . . ?
Sc1 Cl2 Sc2 90.76(4) . . ?
Li Cl3 Sc1 95.4(2) . . ?
Li Cl4 Sc2 94.34(17) . 3_665 ?
Li Cl5 Li 83.5(2) . 3_665 ?
Li Cl5 Sc2 136.72(18) . . ?
Li Cl5 Sc2 83.67(19) 3_665 . ?
Li Cl5 Sc1 83.78(16) . . ?
Li Cl5 Sc1 136.14(17) 3_665 . ?
Sc2 Cl5 Sc1 77.54(3) . . ?
Cl3 Li Cl4 112.1(3) . . ?
Cl3 Li Cl5 98.1(3) . . ?
Cl4 Li Cl5 126.6(3) . . ?
Cl3 Li Cl5 127.7(3) . 3_665 ?
Cl4 Li Cl5 97.9(3) . 3_665 ?
Cl5 Li Cl5 96.5(2) . 3_665 ?
Cl3 Li Li 124.5(4) . 3_665 ?
Cl4 Li Li 123.4(4) . 3_665 ?
Cl5 Li Li 48.4(2) . 3_665 ?
Cl5 Li Li 48.14(18) 3_665 3_665 ?
Cl3 Li Sc2 129.7(3) . 3_665 ?
Cl4 Li Sc2 44.96(13) . 3_665 ?
Cl5 Li Sc2 132.0(2) . 3_665 ?
Cl5 Li Sc2 53.96(15) 3_665 3_665 ?
Li Li Sc2 93.4(3) 3_665 3_665 ?
Cl3 Li Sc1 44.40(13) . . ?
Cl4 Li Sc1 130.2(2) . . ?
Cl5 Li Sc1 54.43(15) . . ?
Cl5 Li Sc1 131.8(3) 3_665 . ?
Li Li Sc1 93.7(3) 3_665 . ?
Sc2 Li Sc1 172.9(2) 3_665 . ?
C16 O1 C13 103.6(4) . . ?
C16 O1 C13A 108.1(7) . . ?
C16 O1 Sc1 132.3(2) . . ?
C13 O1 Sc1 124.0(4) . . ?
C13A O1 Sc1 116.2(7) . . ?
C20 O2 C17 109.0(3) . . ?
C17 O2 C20A 104.9(16) . . ?
C20 O2 Sc2 129.8(3) . . ?
C17 O2 Sc2 121.2(2) . . ?
C20A O2 Sc2 129.4(15) . . ?
C4 N1 C1 113.3(3) . . ?
C4 N1 Sc1 111.7(2) . . ?
C1 N1 Sc1 134.7(3) . . ?
C10 N2 C7 113.9(3) . . ?
C10 N2 Sc2 133.2(3) . . ?
C7 N2 Sc2 112.8(2) . . ?
N1 C1 C3 111.6(3) . . ?
N1 C1 C2 111.4(3) . . ?
C3 C1 C2 110.6(4) . . ?
N1 C1 H1 107.7 . . ?
C3 C1 H1 107.7 . . ?
C2 C1 H1 107.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C6 112.6(3) . . ?
N1 C4 C5 114.1(4) . . ?
C6 C4 C5 111.0(4) . . ?
N1 C4 Sc1 39.61(15) . . ?
C6 C4 Sc1 116.6(3) . . ?
C5 C4 Sc1 131.9(3) . . ?
N1 C4 H4 106.2 . . ?
C6 C4 H4 106.2 . . ?
C5 C4 H4 106.2 . . ?
Sc1 C4 H4 67.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 113.2(3) . . ?
N2 C7 C9 113.7(3) . . ?
C8 C7 C9 110.1(4) . . ?
N2 C7 Sc2 39.03(18) . . ?
C8 C7 Sc2 117.2(3) . . ?
C9 C7 Sc2 132.0(3) . . ?
N2 C7 H7 106.5 . . ?
C8 C7 H7 106.5 . . ?
C9 C7 H7 106.5 . . ?
Sc2 C7 H7 68.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 111.0(3) . . ?
N2 C10 C12 111.6(3) . . ?
C11 C10 C12 110.7(4) . . ?
N2 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 O1 107.3(6) . . ?
C14 C13 H13A 110.3 . . ?
O1 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
O1 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
C13 C14 C15 106.6(7) . . ?
C13 C14 H14A 110.4 . . ?
C15 C14 H14A 110.4 . . ?
C13 C14 H14B 110.4 . . ?
C15 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
C14A C13A O1 106.7(13) . . ?
C14A C13A H13C 110.4 . . ?
O1 C13A H13C 110.4 . . ?
C14A C13A H13D 110.4 . . ?
O1 C13A H13D 110.4 . . ?
H13C C13A H13D 108.6 . . ?
C13A C14A C15 110.6(14) . . ?
C13A C14A H14C 109.5 . . ?
C15 C14A H14C 109.5 . . ?
C13A C14A H14D 109.5 . . ?
C15 C14A H14D 109.5 . . ?
H14C C14A H14D 108.1 . . ?
C14A C15 C16 106.9(8) . . ?
C16 C15 C14 100.9(5) . . ?
C16 C15 H15A 111.6 . . ?
C14 C15 H15A 111.6 . . ?
C16 C15 H15B 111.6 . . ?
C14 C15 H15B 111.6 . . ?
H15A C15 H15B 109.4 . . ?
C14A C15 H15C 110.3 . . ?
C16 C15 H15C 110.3 . . ?
C14A C15 H15D 110.3 . . ?
C16 C15 H15D 110.3 . . ?
H15C C15 H15D 108.6 . . ?
O1 C16 C15 104.6(3) . . ?
O1 C16 H16A 110.8 . . ?
C15 C16 H16A 110.8 . . ?
O1 C16 H16B 110.8 . . ?
C15 C16 H16B 110.8 . . ?
H16A C16 H16B 108.9 . . ?
O2 C17 C18 104.2(3) . . ?
O2 C17 C18A 104.2(13) . . ?
O2 C17 H17A 110.9 . . ?
C18 C17 H17A 110.9 . . ?
O2 C17 H17B 110.9 . . ?
C18 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
O2 C17 H17C 110.9 . . ?
C18A C17 H17C 110.9 . . ?
O2 C17 H17D 110.9 . . ?
C18A C17 H17D 110.9 . . ?
H17C C17 H17D 108.9 . . ?
C19 C18 C17 102.7(5) . . ?
C19 C18 H18A 111.2 . . ?
C17 C18 H18A 111.2 . . ?
C19 C18 H18B 111.2 . . ?
C17 C18 H18B 111.2 . . ?
H18A C18 H18B 109.1 . . ?
C18 C19 C20 101.9(6) . . ?
C18 C19 H19A 111.4 . . ?
C20 C19 H19A 111.4 . . ?
C18 C19 H19B 111.4 . . ?
C20 C19 H19B 111.4 . . ?
H19A C19 H19B 109.2 . . ?
O2 C20 C19 104.6(5) . . ?
O2 C20 H20A 110.8 . . ?
C19 C20 H20A 110.8 . . ?
O2 C20 H20B 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
C17 C18A C19A 104(3) . . ?
C17 C18A H18C 110.9 . . ?
C19A C18A H18C 110.9 . . ?
C17 C18A H18D 110.9 . . ?
C19A C18A H18D 110.9 . . ?
H18C C18A H18D 108.9 . . ?
C18A C19A C20A 92(3) . . ?
C18A C19A H19C 113.3 . . ?
C20A C19A H19C 113.3 . . ?
C18A C19A H19D 113.3 . . ?
C20A C19A H19D 113.3 . . ?
H19C C19A H19D 110.7 . . ?
O2 C20A C19A 102(4) . . ?
O2 C20A H20C 111.4 . . ?
C19A C20A H20C 111.4 . . ?
O2 C20A H20D 111.4 . . ?
C19A C20A H20D 111.4 . . ?
H20C C20A H20D 109.3 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C101 C102 C103 112.5(4) . . ?
C101 C102 H10D 109.1 . . ?
C103 C102 H10D 109.1 . . ?
C101 C102 H41E 109.1 . . ?
C103 C102 H41E 109.1 . . ?
H10D C102 H41E 107.8 . . ?
C102 C103 C103 113.5(5) . 3_775 ?
C102 C103 H10F 108.9 . . ?
C103 C103 H10F 108.9 3_775 . ?
C102 C103 H10G 108.9 . . ?
C103 C103 H10G 108.9 3_775 . ?
H10F C103 H10G 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C3 131.5(4) . . . . ?
Sc1 N1 C1 C3 -42.0(6) . . . . ?
C4 N1 C1 C2 -104.2(4) . . . . ?
Sc1 N1 C1 C2 82.3(4) . . . . ?
C1 N1 C4 C6 -70.0(4) . . . . ?
Sc1 N1 C4 C6 105.0(3) . . . . ?
C1 N1 C4 C5 57.6(5) . . . . ?
Sc1 N1 C4 C5 -127.4(3) . . . . ?
C1 N1 C4 Sc1 -175.0(4) . . . . ?
C10 N2 C7 C8 71.5(4) . . . . ?
Sc2 N2 C7 C8 -105.2(3) . . . . ?
C10 N2 C7 C9 -55.0(5) . . . . ?
Sc2 N2 C7 C9 128.3(3) . . . . ?
C10 N2 C7 Sc2 176.7(4) . . . . ?
C7 N2 C10 C11 -133.0(4) . . . . ?
Sc2 N2 C10 C11 42.8(5) . . . . ?
C7 N2 C10 C12 103.0(4) . . . . ?
Sc2 N2 C10 C12 -81.2(4) . . . . ?
C16 O1 C13 C14 -31.1(8) . . . . ?
C13A O1 C13 C14 72.6(19) . . . . ?
Sc1 O1 C13 C14 151.5(5) . . . . ?
O1 C13 C14 C15 8.5(8) . . . . ?
C16 O1 C13A C14A -10.6(15) . . . . ?
C13 O1 C13A C14A -94(2) . . . . ?
Sc1 O1 C13A C14A 151.1(9) . . . . ?
O1 C13A C14A C15 -0.6(16) . . . . ?
C13A C14A C15 C16 11.2(14) . . . . ?
C13A C14A C15 C14 85(3) . . . . ?
C13 C14 C15 C14A -94(3) . . . . ?
C13 C14 C15 C16 16.4(7) . . . . ?
C13 O1 C16 C15 42.1(7) . . . . ?
C13A O1 C16 C15 16.9(12) . . . . ?
Sc1 O1 C16 C15 -140.8(3) . . . . ?
C14A C15 C16 O1 -17.2(10) . . . . ?
C14 C15 C16 O1 -35.5(7) . . . . ?
C20 O2 C17 C18 -17.3(5) . . . . ?
C20A O2 C17 C18 -40.3(19) . . . . ?
Sc2 O2 C17 C18 161.3(4) . . . . ?
C20 O2 C17 C18A 17.8(18) . . . . ?
C20A O2 C17 C18A -5(2) . . . . ?
Sc2 O2 C17 C18A -163.6(19) . . . . ?
O2 C17 C18 C19 36.9(7) . . . . ?
C18A C17 C18 C19 -58(2) . . . . ?
C17 C18 C19 C20 -41.5(8) . . . . ?
C17 O2 C20 C19 -8.5(7) . . . . ?
C20A O2 C20 C19 75(4) . . . . ?
Sc2 O2 C20 C19 173.0(4) . . . . ?
C18 C19 C20 O2 31.1(9) . . . . ?
O2 C17 C18A C19A -31(4) . . . . ?
C18 C17 C18A C19A 64(3) . . . . ?
C17 C18A C19A C20A 51(5) . . . . ?
C20 O2 C20A C19A -65(4) . . . . ?
C17 O2 C20A C19A 39(3) . . . . ?
Sc2 O2 C20A C19A -165(2) . . . . ?
C18A C19A C20A O2 -53(5) . . . . ?
C101 C102 C103 C103 -175.5(5) . . . 3_775 ?

_refine_diff_density_max         0.481
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.099

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_mo_ts174a_0m
_database_code_depnum_ccdc_archive 'CCDC 1471669'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H56 Li N4 Y'
_chemical_formula_weight         496.58

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'
Li Li -0.0003 0.0001 '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'
Y Y -2.7962 3.5667 '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                   17.303(10)
_cell_length_b                   10.781(6)
_cell_length_c                   18.467(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.21(4)
_cell_angle_gamma                90.00
_cell_volume                     2946(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9323
_cell_measurement_theta_min      5.176
_cell_measurement_theta_max      58.26

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5220
_exptl_absorpt_correction_T_max  0.6620
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'SMART APEX II DUO'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54913
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         28.28
_reflns_number_total             7303
_reflns_number_gt                6247
_reflns_threshold_expression     >2sigma(I)

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

  Maximum / Minimum Residual Density: There is a small peak near the metal 
  center.
;

_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)+(0.0262P)²+1.1579P] 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         7303
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0569
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.003
_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
C1 C 0.68596(9) 0.44049(12) 0.82964(8) 0.0153(3) Uani 1 1 d . . .
H1 H 0.6633 0.3867 0.7784 0.018 Uiso 1 1 calc R . .
C2 C 0.78716(9) 0.41573(14) 0.88870(9) 0.0217(3) Uani 1 1 d . . .
H2A H 0.8196 0.4399 0.8604 0.033 Uiso 1 1 calc R . .
H2B H 0.7968 0.3272 0.9027 0.033 Uiso 1 1 calc R . .
H2C H 0.8098 0.4642 0.9408 0.033 Uiso 1 1 calc R . .
C3 C 0.63709(10) 0.40304(13) 0.87604(9) 0.0201(3) Uani 1 1 d . . .
H3A H 0.6556 0.4585 0.9244 0.030 Uiso 1 1 calc R . .
H3B H 0.6529 0.3174 0.8962 0.030 Uiso 1 1 calc R . .
H3C H 0.5716 0.4094 0.8371 0.030 Uiso 1 1 calc R . .
C4 C 0.58184(9) 0.61797(13) 0.74751(8) 0.0155(3) Uani 1 1 d . . .
H4 H 0.5876 0.6913 0.7175 0.019 Uiso 1 1 calc R . .
C5 C 0.53681(10) 0.66911(14) 0.79475(9) 0.0221(3) Uani 1 1 d . . .
H5A H 0.4787 0.7072 0.7540 0.033 Uiso 1 1 calc R . .
H5B H 0.5762 0.7315 0.8360 0.033 Uiso 1 1 calc R . .
H5C H 0.5268 0.6012 0.8242 0.033 Uiso 1 1 calc R . .
C6 C 0.51752(9) 0.52951(15) 0.67676(9) 0.0219(3) Uani 1 1 d . . .
H6A H 0.4609 0.5727 0.6384 0.033 Uiso 1 1 calc R . .
H6B H 0.5050 0.4576 0.7015 0.033 Uiso 1 1 calc R . .
H6C H 0.5456 0.5016 0.6452 0.033 Uiso 1 1 calc R . .
C7 C 0.90726(9) 0.47494(13) 0.72356(9) 0.0176(3) Uani 1 1 d . . .
H7 H 0.8979 0.4092 0.6816 0.021 Uiso 1 1 calc R . .
C8 C 0.95224(9) 0.58575(14) 0.70816(9) 0.0214(3) Uani 1 1 d . . .
H8A H 1.0122 0.5615 0.7198 0.032 Uiso 1 1 calc R . .
H8B H 0.9582 0.6541 0.7457 0.032 Uiso 1 1 calc R . .
H8C H 0.9150 0.6126 0.6491 0.032 Uiso 1 1 calc R . .
C9 C 0.97079(10) 0.42161(15) 0.81266(9) 0.0262(3) Uani 1 1 d . . .
H9A H 0.9830 0.4852 0.8552 0.039 Uiso 1 1 calc R . .
H9B H 1.0277 0.3959 0.8177 0.039 Uiso 1 1 calc R . .
H9C H 0.9421 0.3498 0.8217 0.039 Uiso 1 1 calc R . .
C10 C 0.74574(9) 0.42018(13) 0.65523(9) 0.0181(3) Uani 1 1 d . . .
H10 H 0.6901 0.4508 0.6532 0.022 Uiso 1 1 calc R . .
C11 C 0.76068(11) 0.28665(14) 0.69020(10) 0.0271(3) Uani 1 1 d . . .
H11A H 0.7728 0.2885 0.7483 0.041 Uiso 1 1 calc R . .
H11B H 0.8123 0.2496 0.6900 0.041 Uiso 1 1 calc R . .
H11C H 0.7064 0.2371 0.6546 0.041 Uiso 1 1 calc R . .
C12 C 0.72229(10) 0.41598(15) 0.56250(9) 0.0252(3) Uani 1 1 d . . .
H12A H 0.6709 0.3602 0.5299 0.038 Uiso 1 1 calc R . .
H12B H 0.7746 0.3856 0.5606 0.038 Uiso 1 1 calc R . .
H12C H 0.7065 0.4995 0.5381 0.038 Uiso 1 1 calc R . .
C13 C 0.80728(9) 0.92145(13) 0.85487(8) 0.0180(3) Uani 1 1 d . . .
H13 H 0.8318 0.9638 0.8228 0.022 Uiso 1 1 calc R . .
C14 C 0.70621(10) 0.94962(14) 0.81069(10) 0.0266(3) Uani 1 1 d . . .
H14A H 0.6814 0.9118 0.8426 0.040 Uiso 1 1 calc R . .
H14B H 0.6754 0.9155 0.7532 0.040 Uiso 1 1 calc R . .
H14C H 0.6971 1.0396 0.8080 0.040 Uiso 1 1 calc R . .
C15 C 0.85442(11) 0.97655(15) 0.94476(9) 0.0257(3) Uani 1 1 d . . .
H15A H 0.9199 0.9647 0.9723 0.038 Uiso 1 1 calc R . .
H15B H 0.8325 0.9346 0.9778 0.038 Uiso 1 1 calc R . .
H15C H 0.8409 1.0654 0.9414 0.038 Uiso 1 1 calc R . .
C16 C 0.91224(9) 0.74129(14) 0.88508(8) 0.0173(3) Uani 1 1 d . . .
H16 H 0.9057 0.6633 0.8531 0.021 Uiso 1 1 calc R . .
C17 C 0.96162(10) 0.70174(16) 0.97887(9) 0.0266(3) Uani 1 1 d . . .
H17A H 0.9240 0.6427 0.9875 0.040 Uiso 1 1 calc R . .
H17B H 0.9730 0.7749 1.0145 0.040 Uiso 1 1 calc R . .
H17C H 1.0192 0.6625 0.9943 0.040 Uiso 1 1 calc R . .
C18 C 0.97295(10) 0.82515(15) 0.86853(9) 0.0245(3) Uani 1 1 d . . .
H18A H 0.9417 0.8465 0.8083 0.037 Uiso 1 1 calc R . .
H18B H 1.0293 0.7814 0.8846 0.037 Uiso 1 1 calc R . .
H18C H 0.9867 0.9011 0.9022 0.037 Uiso 1 1 calc R . .
C19 C 0.75045(8) 0.82850(12) 0.61461(8) 0.0127(3) Uani 1 1 d . . .
H19 H 0.8064 0.7960 0.6655 0.015 Uiso 1 1 calc R . .
C20 C 0.75555(10) 0.97068(13) 0.62356(9) 0.0193(3) Uani 1 1 d . . .
H20A H 0.8098 1.0008 0.6251 0.029 Uiso 1 1 calc R . .
H20B H 0.7582 0.9941 0.6761 0.029 Uiso 1 1 calc R . .
H20C H 0.7018 1.0077 0.5752 0.029 Uiso 1 1 calc R . .
C21 C 0.75733(10) 0.78996(14) 0.53742(9) 0.0163(3) Uani 1 1 d . . .
C22 C 0.58569(9) 0.80402(13) 0.54265(8) 0.0154(3) Uani 1 1 d . . .
H22 H 0.5959 0.8645 0.5074 0.018 Uiso 1 1 calc R . .
C23 C 0.53881(10) 0.68998(15) 0.48771(10) 0.0273(3) Uani 1 1 d . . .
H23A H 0.5281 0.6288 0.5208 0.041 Uiso 1 1 calc R . .
H23B H 0.5774 0.6534 0.4690 0.041 Uiso 1 1 calc R . .
H23C H 0.4810 0.7148 0.4382 0.041 Uiso 1 1 calc R . .
C24 C 0.52365(10) 0.86581(16) 0.56799(10) 0.0277(4) Uani 1 1 d . . .
H24A H 0.5131 0.8088 0.6033 0.042 Uiso 1 1 calc R . .
H24B H 0.4659 0.8865 0.5170 0.042 Uiso 1 1 calc R . .
H24C H 0.5522 0.9418 0.5999 0.042 Uiso 1 1 calc R . .
Li1 Li 0.75243(16) 0.6907(2) 0.89644(14) 0.0194(5) Uani 1 1 d . . .
N1 N 0.67548(7) 0.57198(10) 0.80253(7) 0.0131(2) Uani 1 1 d . . .
N2 N 0.81783(7) 0.50870(10) 0.70917(7) 0.0145(2) Uani 1 1 d . . .
N3 N 0.81852(7) 0.78629(10) 0.85076(7) 0.0135(2) Uani 1 1 d . . .
N4 N 0.67446(7) 0.77225(10) 0.61670(6) 0.0124(2) Uani 1 1 d . . .
Y1 Y 0.744759(8) 0.656485(11) 0.733196(7) 0.00932(4) Uani 1 1 d . . .
H21A H 0.7559(11) 0.7014(17) 0.5326(10) 0.027(4) Uiso 1 1 d . . .
H21B H 0.8132(11) 0.8243(14) 0.5435(10) 0.022(4) Uiso 1 1 d . . .
H21C H 0.7063(11) 0.8212(15) 0.4873(11) 0.025(4) Uiso 1 1 d . . .


_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
C1 N1 1.4829(18) . ?
C1 C2 1.532(2) . ?
C1 C3 1.5373(19) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.4824(19) . ?
C4 C6 1.532(2) . ?
C4 C5 1.542(2) . ?
C4 Y1 2.994(2) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.4735(18) . ?
C7 C8 1.531(2) . ?
C7 C9 1.540(2) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N2 1.4735(19) . ?
C10 C12 1.543(2) . ?
C10 C11 1.544(2) . ?
C10 Y1 2.9306(18) . ?
C10 H10 1.0000 . ?
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 N3 1.4773(19) . ?
C13 C14 1.529(2) . ?
C13 C15 1.540(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.4838(19) . ?
C16 C18 1.532(2) . ?
C16 C17 1.542(2) . ?
C16 Y1 2.946(2) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N4 1.4667(17) . ?
C19 C20 1.539(2) . ?
C19 C21 1.5472(19) . ?
C19 Y1 2.9101(16) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Li1 2.569(3) 4_575 ?
C21 H21A 0.958(18) . ?
C21 H21B 0.985(17) . ?
C21 H21C 0.950(17) . ?
C22 N4 1.4730(19) . ?
C22 C24 1.528(2) . ?
C22 C23 1.532(2) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Li1 N1 2.007(3) . ?
Li1 N3 2.020(3) . ?
Li1 C21 2.569(3) 4_576 ?
Li1 Y1 2.971(3) . ?
N1 Y1 2.3446(13) . ?
N2 Y1 2.2171(13) . ?
N3 Y1 2.3301(15) . ?
N4 Y1 2.2256(15) . ?

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
N1 C1 C2 107.55(11) . . ?
N1 C1 C3 115.65(11) . . ?
C2 C1 C3 108.26(12) . . ?
N1 C1 H1 108.4 . . ?
C2 C1 H1 108.4 . . ?
C3 C1 H1 108.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C6 115.42(12) . . ?
N1 C4 C5 115.16(11) . . ?
C6 C4 C5 110.39(12) . . ?
N1 C4 Y1 50.36(7) . . ?
C6 C4 Y1 108.19(9) . . ?
C5 C4 Y1 140.86(9) . . ?
N1 C4 H4 104.9 . . ?
C6 C4 H4 104.9 . . ?
C5 C4 H4 104.9 . . ?
Y1 C4 H4 58.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 111.17(12) . . ?
N2 C7 C9 112.73(12) . . ?
C8 C7 C9 109.86(12) . . ?
N2 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C12 114.39(12) . . ?
N2 C10 C11 114.94(12) . . ?
C12 C10 C11 109.13(12) . . ?
N2 C10 Y1 47.41(6) . . ?
C12 C10 Y1 120.38(9) . . ?
C11 C10 Y1 130.35(10) . . ?
N2 C10 H10 105.9 . . ?
C12 C10 H10 105.9 . . ?
C11 C10 H10 105.9 . . ?
Y1 C10 H10 58.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 108.25(11) . . ?
N3 C13 C15 115.19(12) . . ?
C14 C13 C15 108.61(13) . . ?
N3 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C18 115.62(13) . . ?
N3 C16 C17 114.64(11) . . ?
C18 C16 C17 110.43(12) . . ?
N3 C16 Y1 51.43(7) . . ?
C18 C16 Y1 115.54(9) . . ?
C17 C16 Y1 133.06(10) . . ?
N3 C16 H16 105.0 . . ?
C18 C16 H16 105.0 . . ?
C17 C16 H16 105.0 . . ?
Y1 C16 H16 54.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C20 114.28(11) . . ?
N4 C19 C21 114.28(11) . . ?
C20 C19 C21 109.81(11) . . ?
N4 C19 Y1 48.41(6) . . ?
C20 C19 Y1 125.18(8) . . ?
C21 C19 Y1 124.81(9) . . ?
N4 C19 H19 105.9 . . ?
C20 C19 H19 105.9 . . ?
C21 C19 H19 105.9 . . ?
Y1 C19 H19 57.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 Li1 159.04(12) . 4_575 ?
C19 C21 H21A 110.0(10) . . ?
Li1 C21 H21A 90.1(10) 4_575 . ?
C19 C21 H21B 109.4(9) . . ?
Li1 C21 H21B 66.5(9) 4_575 . ?
H21A C21 H21B 111.2(13) . . ?
C19 C21 H21C 109.0(10) . . ?
Li1 C21 H21C 57.2(10) 4_575 . ?
H21A C21 H21C 107.3(14) . . ?
H21B C21 H21C 109.9(13) . . ?
N4 C22 C24 112.15(12) . . ?
N4 C22 C23 111.58(12) . . ?
C24 C22 C23 109.75(13) . . ?
N4 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 Li1 N3 103.31(11) . . ?
N1 Li1 C21 125.89(12) . 4_576 ?
N3 Li1 C21 130.79(12) . 4_576 ?
N1 Li1 Y1 51.90(6) . . ?
N3 Li1 Y1 51.46(6) . . ?
C21 Li1 Y1 177.44(11) 4_576 . ?
C4 N1 C1 116.76(10) . . ?
C4 N1 Li1 112.28(12) . . ?
C1 N1 Li1 114.07(11) . . ?
C4 N1 Y1 100.50(8) . . ?
C1 N1 Y1 123.24(8) . . ?
Li1 N1 Y1 85.76(8) . . ?
C7 N2 C10 113.83(11) . . ?
C7 N2 Y1 142.74(9) . . ?
C10 N2 Y1 103.29(9) . . ?
C13 N3 C16 116.39(10) . . ?
C13 N3 Li1 111.32(11) . . ?
C16 N3 Li1 112.63(11) . . ?
C13 N3 Y1 128.11(8) . . ?
C16 N3 Y1 98.70(9) . . ?
Li1 N3 Y1 85.84(8) . . ?
C19 N4 C22 113.40(11) . . ?
C19 N4 Y1 102.06(8) . . ?
C22 N4 Y1 144.34(9) . . ?
N2 Y1 N4 106.99(5) . . ?
N2 Y1 N3 121.62(6) . . ?
N4 Y1 N3 108.97(6) . . ?
N2 Y1 N1 109.64(5) . . ?
N4 Y1 N1 124.59(5) . . ?
N3 Y1 N1 84.99(5) . . ?
N2 Y1 C19 93.56(5) . . ?
N4 Y1 C19 29.53(4) . . ?
N3 Y1 C19 95.89(6) . . ?
N1 Y1 C19 152.24(4) . . ?
N2 Y1 C10 29.30(4) . . ?
N4 Y1 C10 98.74(5) . . ?
N3 Y1 C10 147.14(4) . . ?
N1 Y1 C10 93.74(5) . . ?
C19 Y1 C10 99.97(5) . . ?
N2 Y1 C16 91.83(6) . . ?
N4 Y1 C16 121.44(6) . . ?
N3 Y1 C16 29.86(4) . . ?
N1 Y1 C16 97.45(6) . . ?
C19 Y1 C16 96.81(5) . . ?
C10 Y1 C16 118.97(5) . . ?
N2 Y1 Li1 124.20(6) . . ?
N4 Y1 Li1 128.74(6) . . ?
N3 Y1 Li1 42.70(6) . . ?
N1 Y1 Li1 42.34(6) . . ?
C19 Y1 Li1 133.10(6) . . ?
C10 Y1 Li1 126.72(6) . . ?
C16 Y1 Li1 59.38(6) . . ?
N2 Y1 C4 125.37(5) . . ?
N4 Y1 C4 95.46(5) . . ?
N3 Y1 C4 95.01(5) . . ?
N1 Y1 C4 29.14(4) . . ?
C19 Y1 C4 123.74(4) . . ?
C10 Y1 C4 99.68(4) . . ?
C16 Y1 C4 117.76(5) . . ?
Li1 Y1 C4 58.44(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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_5b_(neuts121b)
_database_code_depnum_ccdc_archive 'CCDC 1471670'
_audit_update_record             
;
2016-05-25 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H72 Cl2 N4 O2 Y2'
_chemical_formula_weight         793.65

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'
Cl Cl 0.1484 0.1585 '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'
Y Y -2.7962 3.5667 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.4201(6)
_cell_length_b                   29.0650(14)
_cell_length_c                   32.2640(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.720(2)
_cell_angle_gamma                90
_cell_volume                     12365.1(10)
_cell_formula_units_Z            12
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9865
_cell_measurement_theta_min      2.457
_cell_measurement_theta_max      30.02

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             5040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.961
_shelx_estimated_absorpt_T_min   0.525
_shelx_estimated_absorpt_T_max   0.756
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5032
_exptl_absorpt_correction_T_max  0.7324
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            320567
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.401
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             61037
_reflns_number_gt                45881
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
 
 The structure was calculated in a big cell with 6 molecules in the asymmetric
 unit. A lot of disorder was calculated which may cause the Alert
 'Intra H...H Contact '. There are still some high 'Uiso(max)/Uiso(min)' for
 some C Atoms, but it was not possible to split them, because there was no
 electron density given for a disorder model.

 A calculation in a smaller cell (a=12.4755, b=14.4672, c=12.7630
 beta=115.278) leads to a highly disordered molecule and high R values.

 Calculations in the centro symmetric space group P21/c doesn't
 lead to a reasonable solution and refinement.
 The refinement in Pc has been done with a Twin option for
 racemic twinning.
;

_vrf_PLAT412_neuts121b           
;
PROBLEM: Short Intra XH3 .. XHn     H50A  H50O     1.78 Ang.  
RESPONSE: A disorder in a isopropyl group may cause the Alert
 'Intra H...H Contact '(see also cif file)
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+7.9278P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.522(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         61037
_refine_ls_number_parameters     2453
_refine_ls_number_restraints     3848
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6041(4) 0.05219(19) 0.75936(19) 0.0288(12) Uani 1 1 d . U . . .
H1 H 0.6279 0.0482 0.7320 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6783(5) 0.0243(2) 0.7918(2) 0.0402(15) Uani 1 1 d . U . . .
H2A H 0.7473 0.0361 0.7931 0.060 Uiso 1 1 calc R U . . .
H2B H 0.6756 -0.0081 0.7834 0.060 Uiso 1 1 calc R U . . .
H2C H 0.6595 0.0272 0.8196 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5007(5) 0.0298(2) 0.7531(2) 0.0447(17) Uani 1 1 d . U . . .
H3A H 0.4789 0.0272 0.7803 0.067 Uiso 1 1 calc R U . . .
H3B H 0.5042 -0.0009 0.7409 0.067 Uiso 1 1 calc R U . . .
H3C H 0.4519 0.0487 0.7340 0.067 Uiso 1 1 calc R U . . .
C4 C 0.5741(4) 0.1151(2) 0.80643(18) 0.0271(12) Uani 1 1 d . U . . .
H4 H 0.5740 0.0872 0.8246 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4689(5) 0.1358(3) 0.7983(2) 0.0520(19) Uani 1 1 d . U . . .
H5A H 0.4692 0.1644 0.7823 0.078 Uiso 1 1 calc R U . . .
H5B H 0.4483 0.1424 0.8253 0.078 Uiso 1 1 calc R U . . .
H5C H 0.4210 0.1141 0.7822 0.078 Uiso 1 1 calc R U . . .
C6 C 0.6445(6) 0.1503(3) 0.8302(2) 0.0498(19) Uani 1 1 d . U . . .
H6A H 0.7123 0.1369 0.8385 0.075 Uiso 1 1 calc R U . . .
H6B H 0.6190 0.1597 0.8555 0.075 Uiso 1 1 calc R U . . .
H6C H 0.6480 0.1771 0.8122 0.075 Uiso 1 1 calc R U . . .
C7 C 1.0092(4) 0.0928(2) 0.82388(18) 0.0248(11) Uani 1 1 d . U . . .
H7 H 0.9651 0.0769 0.7998 0.030 Uiso 1 1 calc R U . . .
C8 C 1.0809(5) 0.0558(2) 0.84615(19) 0.0327(14) Uani 1 1 d . U . . .
H8A H 1.1249 0.0449 0.8271 0.049 Uiso 1 1 calc R U . . .
H8B H 1.0411 0.0300 0.8540 0.049 Uiso 1 1 calc R U . . .
H8C H 1.1226 0.0688 0.8716 0.049 Uiso 1 1 calc R U . . .
C9 C 0.9382(5) 0.1092(2) 0.8523(2) 0.0366(15) Uani 1 1 d . U . . .
H9A H 0.9776 0.1238 0.8775 0.055 Uiso 1 1 calc R U . . .
H9B H 0.9010 0.0828 0.8608 0.055 Uiso 1 1 calc R U . . .
H9C H 0.8900 0.1314 0.8371 0.055 Uiso 1 1 calc R U . . .
C10 C 1.1260(4) 0.15829(19) 0.83539(18) 0.0236(11) Uani 1 1 d . U . . .
H10 H 1.1201 0.1474 0.8642 0.028 Uiso 1 1 calc R U . . .
C11 C 1.0960(5) 0.20929(19) 0.83197(19) 0.0293(13) Uani 1 1 d . U . . .
H11A H 1.1070 0.2215 0.8049 0.044 Uiso 1 1 calc R U . . .
H11B H 1.1376 0.2265 0.8550 0.044 Uiso 1 1 calc R U . . .
H11C H 1.0243 0.2124 0.8338 0.044 Uiso 1 1 calc R U . . .
C12 C 1.2351(4) 0.1527(2) 0.83070(19) 0.0281(13) Uani 1 1 d . U . . .
H12A H 1.2550 0.1203 0.8351 0.042 Uiso 1 1 calc R U . . .
H12B H 1.2785 0.1718 0.8517 0.042 Uiso 1 1 calc R U . . .
H12C H 1.2426 0.1622 0.8023 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5129(4) 0.1020(2) 0.63184(19) 0.0302(13) Uani 1 1 d . U . . .
H13 H 0.5054 0.1113 0.6016 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6154(5) 0.1928(2) 0.6083(2) 0.0462(17) Uani 1 1 d . U . . .
H14A H 0.5497 0.1845 0.5910 0.069 Uiso 1 1 calc R U . . .
H14B H 0.6601 0.2048 0.5900 0.069 Uiso 1 1 calc R U . . .
H14C H 0.6053 0.2164 0.6288 0.069 Uiso 1 1 calc R U . . .
C15 C 0.7061(5) 0.1167(3) 0.60214(19) 0.0459(17) Uani 1 1 d . U . . .
H15A H 0.7433 0.0919 0.6188 0.069 Uiso 1 1 calc R U . . .
H15B H 0.7520 0.1334 0.5871 0.069 Uiso 1 1 calc R U . . .
H15C H 0.6500 0.1037 0.5817 0.069 Uiso 1 1 calc R U . . .
C16 C 0.6637(5) 0.1500(2) 0.63162(18) 0.0307(12) Uani 1 1 d . U . . .
H16 H 0.7237 0.1614 0.6522 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4148(5) 0.1134(2) 0.6472(2) 0.0432(17) Uani 1 1 d . U . . .
H17A H 0.4248 0.1089 0.6778 0.065 Uiso 1 1 calc R U . . .
H17B H 0.3604 0.0932 0.6333 0.065 Uiso 1 1 calc R U . . .
H17C H 0.3962 0.1455 0.6405 0.065 Uiso 1 1 calc R U . . .
C18 C 0.5312(5) 0.0494(2) 0.6353(2) 0.0351(15) Uani 1 1 d . U . . .
H18A H 0.5965 0.0421 0.6274 0.053 Uiso 1 1 calc R U . . .
H18B H 0.4767 0.0334 0.6162 0.053 Uiso 1 1 calc R U . . .
H18C H 0.5318 0.0394 0.6643 0.053 Uiso 1 1 calc R U . . .
C19 C 1.1238(4) 0.19655(19) 0.71302(19) 0.0240(11) Uani 1 1 d . U . . .
H19 H 1.1191 0.1946 0.7435 0.029 Uiso 1 1 calc R U . . .
C20 C 1.0893(5) 0.2455(2) 0.6994(2) 0.0348(14) Uani 1 1 d . U . . .
H20A H 1.1048 0.2518 0.6715 0.052 Uiso 1 1 calc R U . . .
H20B H 1.1249 0.2677 0.7198 0.052 Uiso 1 1 calc R U . . .
H20C H 1.0160 0.2482 0.6983 0.052 Uiso 1 1 calc R U . . .
C21 C 1.2358(4) 0.1915(2) 0.7119(2) 0.0356(15) Uani 1 1 d . U . . .
H21A H 1.2586 0.1606 0.7215 0.053 Uiso 1 1 calc R U . . .
H21B H 1.2745 0.2145 0.7305 0.053 Uiso 1 1 calc R U . . .
H21C H 1.2467 0.1961 0.6830 0.053 Uiso 1 1 calc R U . . .
C22 C 1.0545(5) 0.1537(2) 0.64767(19) 0.0340(13) Uani 1 1 d . U . . .
H22W H 1.1073 0.1773 0.6452 0.041 Uiso 0.251(12) 1 calc R U P A 1
H22X H 1.1195 0.1633 0.6393 0.041 Uiso 0.749(12) 1 calc R U P A 2
C23 C 0.9652(6) 0.1812(3) 0.6225(2) 0.070(2) Uani 1 1 d . U . . .
H23A H 0.9013 0.1697 0.6291 0.106 Uiso 1 1 calc R U . . .
H23B H 0.9645 0.1777 0.5922 0.106 Uiso 1 1 calc R U . . .
H23C H 0.9729 0.2139 0.6301 0.106 Uiso 1 1 calc R U . . .
C24 C 1.115(3) 0.1138(10) 0.6376(9) 0.051(2) Uani 0.251(12) 1 d . U P A 1
H24A H 1.1866 0.1186 0.6501 0.076 Uiso 0.251(12) 1 calc R U P A 1
H24B H 1.1077 0.1108 0.6070 0.076 Uiso 0.251(12) 1 calc R U P A 1
H24C H 1.0906 0.0857 0.6492 0.076 Uiso 0.251(12) 1 calc R U P A 1
C24A C 1.0297(9) 0.1029(3) 0.6345(3) 0.051(2) Uani 0.749(12) 1 d . U P A 2
H24D H 1.0861 0.0831 0.6474 0.076 Uiso 0.749(12) 1 calc R U P A 2
H24E H 1.0198 0.1002 0.6037 0.076 Uiso 0.749(12) 1 calc R U P A 2
H24F H 0.9677 0.0934 0.6441 0.076 Uiso 0.749(12) 1 calc R U P A 2
C25 C 0.6419(4) 0.25140(19) 0.74774(19) 0.0267(12) Uani 1 1 d . U . . .
H25A H 0.6864 0.2682 0.7316 0.032 Uiso 1 1 calc R U . . .
H25B H 0.6809 0.2443 0.7762 0.032 Uiso 1 1 calc R U . . .
C26 C 0.5493(5) 0.2794(2) 0.7507(2) 0.0383(15) Uani 1 1 d . U . . .
H26A H 0.5205 0.2706 0.7757 0.046 Uiso 1 1 calc R U . . .
H26B H 0.5647 0.3128 0.7521 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4792(5) 0.2672(2) 0.7106(2) 0.0436(16) Uani 1 1 d . U . . .
H27A H 0.4948 0.2854 0.6867 0.052 Uiso 1 1 calc R U . . .
H27B H 0.4077 0.2725 0.7130 0.052 Uiso 1 1 calc R U . . .
C28 C 0.4989(4) 0.2171(2) 0.7050(2) 0.0338(13) Uani 1 1 d . U . . .
H28A H 0.4519 0.1981 0.7181 0.041 Uiso 1 1 calc R U . . .
H28B H 0.4900 0.2093 0.6747 0.041 Uiso 1 1 calc R U . . .
C29 C 1.1860(4) 0.0568(2) 0.7401(2) 0.0324(13) Uani 1 1 d . U . . .
H29A H 1.2129 0.0735 0.7665 0.039 Uiso 1 1 calc R U . . .
H29B H 1.2086 0.0729 0.7164 0.039 Uiso 1 1 calc R U . . .
C30 C 1.2226(5) 0.0083(2) 0.7428(2) 0.0427(16) Uani 1 1 d . U . . .
H30A H 1.2719 0.0034 0.7693 0.051 Uiso 1 1 calc R U . . .
H30B H 1.2561 0.0010 0.7188 0.051 Uiso 1 1 calc R U . . .
C31 C 1.1313(4) -0.0217(2) 0.7418(2) 0.0353(14) Uani 1 1 d . U . . .
H31A H 1.1232 -0.0304 0.7706 0.042 Uiso 1 1 calc R U . . .
H31B H 1.1360 -0.0500 0.7251 0.042 Uiso 1 1 calc R U . . .
C32 C 1.0448(4) 0.00853(19) 0.7208(2) 0.0306(13) Uani 1 1 d . U . . .
H32A H 1.0336 0.0051 0.6898 0.037 Uiso 1 1 calc R U . . .
H32B H 0.9814 0.0005 0.7307 0.037 Uiso 1 1 calc R U . . .
C101 C -0.1485(4) 0.0635(2) 0.4037(2) 0.0276(12) Uani 1 1 d . U . . .
H101 H -0.1401 0.0675 0.3737 0.033 Uiso 1 1 calc R U . . .
C102 C -0.2610(4) 0.0701(2) 0.4036(2) 0.0342(14) Uani 1 1 d . U . . .
H10A H -0.2748 0.0636 0.4318 0.051 Uiso 1 1 calc R U . . .
H10B H -0.3005 0.0491 0.3832 0.051 Uiso 1 1 calc R U . . .
H10C H -0.2803 0.1019 0.3959 0.051 Uiso 1 1 calc R U . . .
C103 C -0.1163(5) 0.0132(2) 0.4156(2) 0.0370(15) Uani 1 1 d . U . . .
H10D H -0.0454 0.0087 0.4130 0.056 Uiso 1 1 calc R U . . .
H10E H -0.1595 -0.0080 0.3967 0.056 Uiso 1 1 calc R U . . .
H10F H -0.1237 0.0072 0.4448 0.056 Uiso 1 1 calc R U . . .
C104 C -0.0813(4) 0.0985(2) 0.47312(19) 0.0317(13) Uani 1 1 d . U . . .
H104 H -0.1244 0.0725 0.4799 0.038 Uiso 1 1 calc R U . . .
C105 C -0.1252(7) 0.1438(3) 0.4872(3) 0.074(3) Uani 1 1 d . U . . .
H10G H -0.0801 0.1694 0.4836 0.112 Uiso 1 1 calc R U . . .
H10H H -0.1311 0.1415 0.5170 0.112 Uiso 1 1 calc R U . . .
H10I H -0.1924 0.1493 0.4700 0.112 Uiso 1 1 calc R U . . .
C106 C 0.0219(6) 0.0917(4) 0.4969(2) 0.078(3) Uani 1 1 d . U . . .
H10J H 0.0199 0.0887 0.5270 0.117 Uiso 1 1 calc R U . . .
H10K H 0.0640 0.1182 0.4926 0.117 Uiso 1 1 calc R U . . .
H10L H 0.0508 0.0637 0.4870 0.117 Uiso 1 1 calc R U . . .
C107 C 0.4733(4) 0.14260(19) 0.49559(18) 0.0238(11) Uani 1 1 d . U . . .
H107 H 0.4793 0.1317 0.5253 0.029 Uiso 1 1 calc R U . . .
C108 C 0.5735(4) 0.1334(2) 0.4820(2) 0.0325(14) Uani 1 1 d . U . . .
H10M H 0.5909 0.1008 0.4862 0.049 Uiso 1 1 calc R U . . .
H10N H 0.6266 0.1523 0.4989 0.049 Uiso 1 1 calc R U . . .
H10O H 0.5678 0.1412 0.4521 0.049 Uiso 1 1 calc R U . . .
C109 C 0.4532(5) 0.19461(19) 0.49502(19) 0.0304(13) Uani 1 1 d . U . . .
H10P H 0.4607 0.2073 0.4676 0.046 Uiso 1 1 calc R U . . .
H10Q H 0.5020 0.2095 0.5174 0.046 Uiso 1 1 calc R U . . .
H10R H 0.3842 0.2003 0.4997 0.046 Uiso 1 1 calc R U . . .
C110 C 0.3323(4) 0.0887(2) 0.49438(18) 0.0257(11) Uani 1 1 d . U . . .
H110 H 0.2740 0.0761 0.4736 0.031 Uiso 1 1 calc R U . . .
C111 C 0.2849(4) 0.1165(2) 0.52595(18) 0.0356(14) Uani 1 1 d . U . . .
H11D H 0.3387 0.1288 0.5479 0.053 Uiso 1 1 calc R U . . .
H11E H 0.2404 0.0966 0.5389 0.053 Uiso 1 1 calc R U . . .
H11F H 0.2454 0.1420 0.5113 0.053 Uiso 1 1 calc R U . . .
C112 C 0.3891(5) 0.0472(2) 0.5149(2) 0.0351(15) Uani 1 1 d . U . . .
H11G H 0.4133 0.0287 0.4934 0.053 Uiso 1 1 calc R U . . .
H11H H 0.3438 0.0285 0.5286 0.053 Uiso 1 1 calc R U . . .
H11I H 0.4471 0.0574 0.5360 0.053 Uiso 1 1 calc R U . . .
C113 C -0.0073(4) 0.17205(19) 0.30408(17) 0.0227(11) Uani 1 1 d . U . . .
H113 H 0.0355 0.1858 0.3298 0.027 Uiso 1 1 calc R U . . .
C114 C 0.0671(4) 0.1548(2) 0.27703(19) 0.0303(13) Uani 1 1 d . U . . .
H11J H 0.1092 0.1303 0.2921 0.045 Uiso 1 1 calc R U . . .
H11K H 0.1105 0.1802 0.2713 0.045 Uiso 1 1 calc R U . . .
H11L H 0.0293 0.1427 0.2503 0.045 Uiso 1 1 calc R U . . .
C115 C -0.0712(5) 0.2118(2) 0.28192(19) 0.0310(14) Uani 1 1 d . U . . .
H11M H -0.1157 0.2003 0.2565 0.047 Uiso 1 1 calc R U . . .
H11N H -0.0263 0.2356 0.2741 0.047 Uiso 1 1 calc R U . . .
H11O H -0.1126 0.2249 0.3010 0.047 Uiso 1 1 calc R U . . .
C116 C -0.1343(4) 0.11149(19) 0.28603(17) 0.0250(11) Uani 1 1 d . U . . .
H116 H -0.1256 0.1251 0.2585 0.030 Uiso 1 1 calc R U . . .
C117 C -0.2446(4) 0.1179(2) 0.29024(18) 0.0301(13) Uani 1 1 d . U . . .
H11P H -0.2545 0.1060 0.3176 0.045 Uiso 1 1 calc R U . . .
H11Q H -0.2886 0.1012 0.2676 0.045 Uiso 1 1 calc R U . . .
H11R H -0.2617 0.1507 0.2883 0.045 Uiso 1 1 calc R U . . .
C118 C -0.1089(5) 0.0601(2) 0.2852(2) 0.0368(15) Uani 1 1 d . U . . .
H11S H -0.0372 0.0564 0.2835 0.055 Uiso 1 1 calc R U . . .
H11T H -0.1512 0.0457 0.2606 0.055 Uiso 1 1 calc R U . . .
H11U H -0.1220 0.0454 0.3110 0.055 Uiso 1 1 calc R U . . .
C119 C 0.3994(4) 0.19174(19) 0.37080(18) 0.0271(11) Uani 1 1 d . U . . .
H119 H 0.3813 0.1940 0.3994 0.033 Uiso 1 1 calc R U . . .
C120 C 0.5081(5) 0.2096(2) 0.3767(2) 0.0463(17) Uani 1 1 d . U . . .
H12D H 0.5540 0.1873 0.3931 0.069 Uiso 1 1 calc R U . . .
H12E H 0.5130 0.2390 0.3917 0.069 Uiso 1 1 calc R U . . .
H12F H 0.5270 0.2139 0.3490 0.069 Uiso 1 1 calc R U . . .
C121 C 0.3292(6) 0.2259(2) 0.3439(2) 0.0464(17) Uani 1 1 d . U . . .
H12G H 0.3462 0.2275 0.3157 0.070 Uiso 1 1 calc R U . . .
H12H H 0.3374 0.2564 0.3571 0.070 Uiso 1 1 calc R U . . .
H12I H 0.2587 0.2158 0.3416 0.070 Uiso 1 1 calc R U . . .
C122 C 0.4024(4) 0.13153(19) 0.31769(17) 0.0216(11) Uani 1 1 d . U . . .
H122 H 0.3845 0.1586 0.2986 0.026 Uiso 1 1 calc R U . . .
C123 C 0.3348(4) 0.0915(2) 0.29952(19) 0.0320(14) Uani 1 1 d . U . . .
H12J H 0.3501 0.0646 0.3179 0.048 Uiso 1 1 calc R U . . .
H12K H 0.3473 0.0840 0.2713 0.048 Uiso 1 1 calc R U . . .
H12L H 0.2635 0.1000 0.2977 0.048 Uiso 1 1 calc R U . . .
C124 C 0.5132(4) 0.1182(2) 0.3167(2) 0.0403(16) Uani 1 1 d . U . . .
H12M H 0.5584 0.1433 0.3286 0.060 Uiso 1 1 calc R U . . .
H12N H 0.5207 0.1127 0.2875 0.060 Uiso 1 1 calc R U . . .
H12O H 0.5309 0.0902 0.3334 0.060 Uiso 1 1 calc R U . . .
C125 C 0.4859(4) 0.0319(2) 0.4110(2) 0.0338(14) Uani 1 1 d . U . . .
H123 H 0.5115 0.0449 0.4393 0.041 Uiso 0.685(13) 1 calc R U P B 1
H124 H 0.5205 0.0474 0.3903 0.041 Uiso 0.685(13) 1 calc R U P B 1
H125 H 0.5062 0.0232 0.4411 0.041 Uiso 0.315(13) 1 calc R U P B 2
H126 H 0.5215 0.0606 0.4058 0.041 Uiso 0.315(13) 1 calc R U P B 2
C126 C 0.5034(7) -0.0203(3) 0.4108(4) 0.036(2) Uani 0.685(13) 1 d . U P B 1
H12R H 0.5710 -0.0278 0.4045 0.043 Uiso 0.685(13) 1 calc R U P B 1
H12S H 0.4966 -0.0344 0.4380 0.043 Uiso 0.685(13) 1 calc R U P B 1
C12A C 0.5094(14) -0.0076(7) 0.3817(7) 0.032(3) Uani 0.315(13) 1 d . U P B 2
H12T H 0.5217 0.0048 0.3545 0.039 Uiso 0.315(13) 1 calc R U P B 2
H12U H 0.5696 -0.0254 0.3953 0.039 Uiso 0.315(13) 1 calc R U P B 2
C127 C 0.4194(5) -0.0357(2) 0.3756(2) 0.0427(16) Uani 1 1 d . U . . .
H12V H 0.4369 -0.0298 0.3476 0.051 Uiso 0.685(13) 1 calc R U P B 1
H12W H 0.4044 -0.0688 0.3781 0.051 Uiso 0.685(13) 1 calc R U P B 1
H12P H 0.4289 -0.0617 0.3957 0.051 Uiso 0.315(13) 1 calc R U P B 2
H12Q H 0.4058 -0.0483 0.3466 0.051 Uiso 0.315(13) 1 calc R U P B 2
C128 C 0.3323(4) -0.00646(19) 0.3827(2) 0.0292(13) Uani 1 1 d . U . . .
H12X H 0.2841 -0.0015 0.3559 0.035 Uiso 1 1 calc R U . . .
H12Y H 0.2957 -0.0213 0.4031 0.035 Uiso 1 1 calc R U . . .
C129 C -0.1832(4) 0.2110(2) 0.3846(2) 0.0271(12) Uani 1 1 d . U . . .
H121 H -0.2029 0.2101 0.3535 0.032 Uiso 0.267(12) 1 calc R U P C 1
H127 H -0.2179 0.1854 0.3964 0.032 Uiso 0.267(12) 1 calc R U P C 1
H128 H -0.2182 0.2009 0.4075 0.032 Uiso 0.733(12) 1 calc R U P C 2
H129 H -0.2093 0.1930 0.3589 0.032 Uiso 0.733(12) 1 calc R U P C 2
C130 C -0.2124(16) 0.2536(8) 0.4001(9) 0.0306(16) Uani 0.267(12) 1 d . U P C 1
H13A H -0.2390 0.2488 0.4264 0.037 Uiso 0.267(12) 1 calc R U P C 1
H13B H -0.2660 0.2683 0.3790 0.037 Uiso 0.267(12) 1 calc R U P C 1
C13A C -0.1979(6) 0.2629(3) 0.3763(3) 0.0306(16) Uani 0.733(12) 1 d . U P C 2
H13C H -0.1881 0.2710 0.3475 0.037 Uiso 0.733(12) 1 calc R U P C 2
H13D H -0.2663 0.2730 0.3798 0.037 Uiso 0.733(12) 1 calc R U P C 2
C131 C -0.1184(4) 0.2839(2) 0.4086(2) 0.0367(14) Uani 1 1 d . U . . .
H131 H -0.1145 0.3039 0.3841 0.044 Uiso 0.267(12) 1 calc R U P C 1
H132 H -0.1174 0.3033 0.4339 0.044 Uiso 0.267(12) 1 calc R U P C 1
H133 H -0.1440 0.2895 0.4350 0.044 Uiso 0.733(12) 1 calc R U P C 2
H134 H -0.0953 0.3135 0.3985 0.044 Uiso 0.733(12) 1 calc R U P C 2
C132 C -0.0332(4) 0.24931(19) 0.4157(2) 0.0280(13) Uani 1 1 d . U . . .
H13G H 0.0233 0.2598 0.4022 0.034 Uiso 1 1 calc R U . . .
H13H H -0.0072 0.2452 0.4463 0.034 Uiso 1 1 calc R U . . .
C201 C 0.3382(4) 0.32694(19) 0.46817(17) 0.0216(11) Uani 1 1 d . U . . .
H201 H 0.3823 0.3131 0.4935 0.026 Uiso 1 1 calc R U . . .
C202 C 0.2745(4) 0.28732(19) 0.44627(18) 0.0267(12) Uani 1 1 d . U . . .
H20D H 0.2333 0.2743 0.4655 0.040 Uiso 1 1 calc R U . . .
H20E H 0.3194 0.2635 0.4385 0.040 Uiso 1 1 calc R U . . .
H20F H 0.2300 0.2988 0.4208 0.040 Uiso 1 1 calc R U . . .
C203 C 0.4105(4) 0.3450(2) 0.44072(19) 0.0336(14) Uani 1 1 d . U . . .
H20G H 0.3713 0.3573 0.4143 0.050 Uiso 1 1 calc R U . . .
H20H H 0.4541 0.3199 0.4344 0.050 Uiso 1 1 calc R U . . .
H20I H 0.4526 0.3695 0.4558 0.050 Uiso 1 1 calc R U . . .
C204 C 0.2109(4) 0.38774(18) 0.45150(16) 0.0216(11) Uani 1 1 d . U . . .
H204 H 0.2208 0.3752 0.4237 0.026 Uiso 1 1 calc R U . . .
C205 C 0.1013(4) 0.37953(19) 0.45483(17) 0.0248(12) Uani 1 1 d . U . . .
H20J H 0.0857 0.3467 0.4511 0.037 Uiso 1 1 calc R U . . .
H20K H 0.0570 0.3972 0.4329 0.037 Uiso 1 1 calc R U . . .
H20L H 0.0903 0.3894 0.4827 0.037 Uiso 1 1 calc R U . . .
C206 C 0.2343(4) 0.43914(19) 0.4517(2) 0.0300(14) Uani 1 1 d . U . . .
H20M H 0.2181 0.4532 0.4772 0.045 Uiso 1 1 calc R U . . .
H20N H 0.1934 0.4536 0.4267 0.045 Uiso 1 1 calc R U . . .
H20O H 0.3065 0.4436 0.4512 0.045 Uiso 1 1 calc R U . . .
C207 C 0.1966(4) 0.43277(19) 0.56971(19) 0.0272(12) Uani 1 1 d . U . . .
H207 H 0.2061 0.4295 0.5398 0.033 Uiso 1 1 calc R U . . .
C208 C 0.2237(5) 0.48248(19) 0.5814(2) 0.0343(14) Uani 1 1 d . U . . .
H20P H 0.2111 0.4888 0.6098 0.051 Uiso 1 1 calc R U . . .
H20Q H 0.1819 0.5030 0.5611 0.051 Uiso 1 1 calc R U . . .
H20R H 0.2955 0.4877 0.5807 0.051 Uiso 1 1 calc R U . . .
C209 C 0.0836(4) 0.4248(2) 0.56835(19) 0.0313(13) Uani 1 1 d . U . . .
H20S H 0.0648 0.3942 0.5569 0.047 Uiso 1 1 calc R U . . .
H20T H 0.0444 0.4482 0.5503 0.047 Uiso 1 1 calc R U . . .
H20U H 0.0691 0.4271 0.5969 0.047 Uiso 1 1 calc R U . . .
C210 C 0.2618(5) 0.3970(2) 0.63790(19) 0.0327(13) Uani 1 1 d . U . . .
H210 H 0.1955 0.4085 0.6437 0.039 Uiso 0.188(13) 1 calc R U P D 1
H211 H 0.2198 0.4234 0.6447 0.039 Uiso 0.812(13) 1 calc R U P D 2
C211 C 0.285(4) 0.3506(14) 0.6567(12) 0.048(2) Uani 0.188(13) 1 d . U P D 1
H21D H 0.2220 0.3326 0.6536 0.071 Uiso 0.188(13) 1 calc R U P D 1
H21E H 0.3146 0.3537 0.6866 0.071 Uiso 0.188(13) 1 calc R U P D 1
H21F H 0.3328 0.3348 0.6421 0.071 Uiso 0.188(13) 1 calc R U P D 1
C212 C 0.360(3) 0.4339(15) 0.6597(11) 0.035(6) Uani 0.188(13) 1 d . U P D 1
H21G H 0.4241 0.4168 0.6653 0.053 Uiso 0.188(13) 1 calc R U P D 1
H21H H 0.3463 0.4467 0.6862 0.053 Uiso 0.188(13) 1 calc R U P D 1
H21I H 0.3653 0.4590 0.6399 0.053 Uiso 0.188(13) 1 calc R U P D 1
C21A C 0.3659(6) 0.4027(4) 0.6621(3) 0.048(2) Uani 0.812(13) 1 d . U P D 2
H21J H 0.4059 0.3752 0.6588 0.072 Uiso 0.812(13) 1 calc R U P D 2
H21K H 0.3634 0.4071 0.6920 0.072 Uiso 0.812(13) 1 calc R U P D 2
H21L H 0.3975 0.4296 0.6516 0.072 Uiso 0.812(13) 1 calc R U P D 2
C21B C 0.2153(8) 0.3523(3) 0.6512(3) 0.048(2) Uani 0.812(13) 1 d . U P D 2
H21M H 0.1456 0.3492 0.6357 0.071 Uiso 0.812(13) 1 calc R U P D 2
H21N H 0.2151 0.3532 0.6816 0.071 Uiso 0.812(13) 1 calc R U P D 2
H21O H 0.2556 0.3260 0.6449 0.071 Uiso 0.812(13) 1 calc R U P D 2
C213 C 0.6791(4) 0.40338(19) 0.65999(17) 0.0203(10) Uani 1 1 d . U . . .
H213 H 0.6220 0.4167 0.6391 0.024 Uiso 1 1 calc R U . . .
C214 C 0.7371(5) 0.4446(2) 0.68246(19) 0.0303(14) Uani 1 1 d . U . . .
H21P H 0.7976 0.4336 0.7018 0.045 Uiso 1 1 calc R U . . .
H21Q H 0.6933 0.4613 0.6984 0.045 Uiso 1 1 calc R U . . .
H21R H 0.7576 0.4652 0.6615 0.045 Uiso 1 1 calc R U . . .
C215 C 0.6301(4) 0.3764(2) 0.69115(17) 0.0289(13) Uani 1 1 d . U . . .
H21S H 0.5891 0.3514 0.6763 0.043 Uiso 1 1 calc R U . . .
H21T H 0.5867 0.3969 0.7041 0.043 Uiso 1 1 calc R U . . .
H21U H 0.6830 0.3635 0.7131 0.043 Uiso 1 1 calc R U . . .
C216 C 0.8172(4) 0.34783(19) 0.66074(17) 0.0232(11) Uani 1 1 d . U . . .
H216 H 0.8233 0.3573 0.6909 0.028 Uiso 1 1 calc R U . . .
C217 C 0.9186(4) 0.3572(2) 0.6475(2) 0.0344(15) Uani 1 1 d . U . . .
H21V H 0.9129 0.3503 0.6174 0.052 Uiso 1 1 calc R U . . .
H21W H 0.9710 0.3376 0.6639 0.052 Uiso 1 1 calc R U . . .
H21X H 0.9370 0.3896 0.6526 0.052 Uiso 1 1 calc R U . . .
C218 C 0.7939(4) 0.29589(19) 0.65773(19) 0.0285(13) Uani 1 1 d . U . . .
H21Y H 0.7255 0.2904 0.6633 0.043 Uiso 1 1 calc R U . . .
H21Z H 0.8434 0.2793 0.6786 0.043 Uiso 1 1 calc R U . . .
H218 H 0.7979 0.2849 0.6294 0.043 Uiso 1 1 calc R U . . .
C219 C 0.7471(4) 0.30502(19) 0.53290(18) 0.0270(12) Uani 1 1 d . U . . .
H219 H 0.7283 0.3008 0.5612 0.032 Uiso 1 1 calc R U . . .
C220 C 0.8560(5) 0.2881(2) 0.5381(2) 0.0466(18) Uani 1 1 d . U . . .
H22A H 0.8758 0.2863 0.5104 0.070 Uiso 1 1 calc R U . . .
H22B H 0.8613 0.2575 0.5512 0.070 Uiso 1 1 calc R U . . .
H22C H 0.9010 0.3095 0.5562 0.070 Uiso 1 1 calc R U . . .
C221 C 0.6763(5) 0.2726(2) 0.5033(2) 0.0428(16) Uani 1 1 d . U . . .
H22D H 0.6056 0.2813 0.5032 0.064 Uiso 1 1 calc R U . . .
H22E H 0.6876 0.2409 0.5133 0.064 Uiso 1 1 calc R U . . .
H22F H 0.6905 0.2751 0.4747 0.064 Uiso 1 1 calc R U . . .
C222 C 0.7471(4) 0.36887(19) 0.48217(17) 0.0209(11) Uani 1 1 d . U . . .
H222 H 0.7285 0.3431 0.4617 0.025 Uiso 1 1 calc R U . . .
C223 C 0.8559(4) 0.3830(2) 0.4814(2) 0.0347(14) Uani 1 1 d . U . . .
H22G H 0.8739 0.4098 0.4998 0.052 Uiso 1 1 calc R U . . .
H22H H 0.8622 0.3910 0.4525 0.052 Uiso 1 1 calc R U . . .
H22I H 0.9017 0.3575 0.4913 0.052 Uiso 1 1 calc R U . . .
C224 C 0.6793(4) 0.4097(2) 0.46709(18) 0.0284(13) Uani 1 1 d . U . . .
H22J H 0.6083 0.4012 0.4664 0.043 Uiso 1 1 calc R U . . .
H22K H 0.6884 0.4186 0.4387 0.043 Uiso 1 1 calc R U . . .
H22L H 0.6974 0.4356 0.4865 0.043 Uiso 1 1 calc R U . . .
C225 C 0.3110(4) 0.24927(18) 0.58176(19) 0.0247(12) Uani 1 1 d . U . . .
H22M H 0.3482 0.2561 0.6106 0.030 Uiso 1 1 calc R U . . .
H22N H 0.3577 0.2338 0.5659 0.030 Uiso 1 1 calc R U . . .
C226 C 0.2206(4) 0.2194(2) 0.5835(2) 0.0325(13) Uani 1 1 d . U . . .
H22O H 0.1957 0.2242 0.6102 0.039 Uiso 1 1 calc R U . . .
H22P H 0.2372 0.1865 0.5809 0.039 Uiso 1 1 calc R U . . .
C227 C 0.1434(4) 0.2352(2) 0.5463(2) 0.0349(14) Uani 1 1 d . U . . .
H22Q H 0.0735 0.2282 0.5502 0.042 Uiso 1 1 calc R U . . .
H22R H 0.1552 0.2209 0.5198 0.042 Uiso 1 1 calc R U . . .
C228 C 0.1630(4) 0.28692(19) 0.5468(2) 0.0265(12) Uani 1 1 d . U . . .
H22S H 0.1413 0.3003 0.5183 0.032 Uiso 1 1 calc R U . . .
H22T H 0.1262 0.3026 0.5667 0.032 Uiso 1 1 calc R U . . .
C229 C 0.6800(4) 0.50251(19) 0.5541(2) 0.0283(12) Uani 1 1 d . U . . .
H22U H 0.6412 0.5153 0.5747 0.034 Uiso 1 1 calc R U . . .
H22V H 0.6338 0.4991 0.5265 0.034 Uiso 1 1 calc R U . . .
C230 C 0.7669(5) 0.5331(2) 0.5501(3) 0.0508(18) Uani 1 1 d . U . . .
H23D H 0.7776 0.5339 0.5205 0.061 Uiso 1 1 calc R U . . .
H23E H 0.7546 0.5648 0.5591 0.061 Uiso 1 1 calc R U . . .
C231 C 0.8506(6) 0.5139(3) 0.5765(3) 0.067(2) Uani 1 1 d . U . . .
H23F H 0.8597 0.5283 0.6048 0.081 Uiso 1 1 calc R U . . .
H23G H 0.9127 0.5194 0.5648 0.081 Uiso 1 1 calc R U . . .
C232 C 0.8337(4) 0.4632(2) 0.5801(2) 0.0287(13) Uani 1 1 d . U . . .
H23H H 0.8683 0.4458 0.5605 0.034 Uiso 1 1 calc R U . . .
H23I H 0.8588 0.4523 0.6092 0.034 Uiso 1 1 calc R U . . .
C301 C -0.0913(4) 0.3896(2) 0.97690(19) 0.0283(13) Uani 1 1 d D U . . .
H301 H -0.0882 0.4176 0.9951 0.034 Uiso 1 1 calc R U . . .
C302 C -0.1938(4) 0.3712(3) 0.9709(2) 0.056(2) Uani 1 1 d D U . . .
H30C H -0.2409 0.3932 0.9545 0.084 Uiso 1 1 calc R U . . .
H30D H -0.2129 0.3662 0.9984 0.084 Uiso 1 1 calc R U . . .
H30E H -0.1967 0.3420 0.9556 0.084 Uiso 1 1 calc R U . . .
C303 C -0.0179(6) 0.3540(3) 1.0001(2) 0.054(2) Uani 1 1 d . U . . .
H30F H -0.0104 0.3286 0.9810 0.080 Uiso 1 1 calc R U . . .
H30G H -0.0445 0.3421 1.0244 0.080 Uiso 1 1 calc R U . . .
H30H H 0.0483 0.3684 1.0100 0.080 Uiso 1 1 calc R U . . .
C304 C -0.0605(4) 0.45222(19) 0.92927(18) 0.0265(11) Uani 1 1 d . U . . .
H304 H -0.0389 0.4554 0.9014 0.032 Uiso 1 1 calc R U . . .
C305 C 0.0160(5) 0.4801(2) 0.9603(2) 0.0367(14) Uani 1 1 d . U . . .
H30I H -0.0021 0.4789 0.9883 0.055 Uiso 1 1 calc R U . . .
H30J H 0.0152 0.5122 0.9508 0.055 Uiso 1 1 calc R U . . .
H30K H 0.0840 0.4672 0.9616 0.055 Uiso 1 1 calc R U . . .
C306 C -0.1645(5) 0.4746(2) 0.9238(2) 0.0421(16) Uani 1 1 d . U . . .
H30L H -0.2120 0.4579 0.9022 0.063 Uiso 1 1 calc R U . . .
H30M H -0.1598 0.5066 0.9150 0.063 Uiso 1 1 calc R U . . .
H30N H -0.1888 0.4736 0.9506 0.063 Uiso 1 1 calc R U . . .
C307 C 0.3453(4) 0.41191(19) 0.99103(18) 0.0247(11) Uani 1 1 d . U . . .
H307 H 0.3018 0.4279 0.9668 0.030 Uiso 1 1 calc R U . . .
C308 C 0.4200(5) 0.4480(2) 1.01177(19) 0.0343(15) Uani 1 1 d . U . . .
H30O H 0.4612 0.4352 1.0375 0.051 Uiso 1 1 calc R U . . .
H30P H 0.3829 0.4749 1.0190 0.051 Uiso 1 1 calc R U . . .
H30Q H 0.4643 0.4571 0.9922 0.051 Uiso 1 1 calc R U . . .
C309 C 0.2739(5) 0.3973(2) 1.0199(2) 0.0350(14) Uani 1 1 d . U . . .
H30R H 0.2251 0.3749 1.0052 0.052 Uiso 1 1 calc R U . . .
H30S H 0.2375 0.4243 1.0275 0.052 Uiso 1 1 calc R U . . .
H30T H 0.3129 0.3833 1.0454 0.052 Uiso 1 1 calc R U . . .
C310 C 0.4565(4) 0.34435(18) 1.00298(18) 0.0248(12) Uani 1 1 d . U . . .
H310 H 0.4528 0.3565 1.0317 0.030 Uiso 1 1 calc R U . . .
C311 C 0.5666(4) 0.3473(2) 0.99776(19) 0.0300(13) Uani 1 1 d . U . . .
H31C H 0.5729 0.3354 0.9700 0.045 Uiso 1 1 calc R U . . .
H31D H 0.6089 0.3290 1.0198 0.045 Uiso 1 1 calc R U . . .
H31E H 0.5888 0.3795 1.0002 0.045 Uiso 1 1 calc R U . . .
C312 C 0.4207(5) 0.2943(2) 1.0013(2) 0.0347(15) Uani 1 1 d . U . . .
H31F H 0.3503 0.2931 1.0056 0.052 Uiso 1 1 calc R U . . .
H31G H 0.4639 0.2766 1.0236 0.052 Uiso 1 1 calc R U . . .
H31H H 0.4248 0.2811 0.9738 0.052 Uiso 1 1 calc R U . . .
C313 C -0.1642(4) 0.40047(18) 0.80381(18) 0.0229(11) Uani 1 1 d . U . . .
H313 H -0.1737 0.3904 0.7737 0.027 Uiso 1 1 calc R U . . .
C314 C -0.2614(4) 0.3895(2) 0.8198(2) 0.0376(15) Uani 1 1 d . U . . .
H31I H -0.2789 0.3571 0.8144 0.056 Uiso 1 1 calc R U . . .
H31J H -0.3165 0.4090 0.8052 0.056 Uiso 1 1 calc R U . . .
H31K H -0.2512 0.3955 0.8502 0.056 Uiso 1 1 calc R U . . .
C315 C -0.1452(4) 0.45282(19) 0.80518(19) 0.0281(13) Uani 1 1 d . U . . .
H31L H -0.1428 0.4641 0.8340 0.042 Uiso 1 1 calc R U . . .
H31M H -0.2001 0.4683 0.7860 0.042 Uiso 1 1 calc R U . . .
H31N H -0.0804 0.4593 0.7965 0.042 Uiso 1 1 calc R U . . .
C316 C -0.0162(4) 0.3506(2) 0.80107(18) 0.0265(11) Uani 1 1 d . U . . .
H316 H 0.0439 0.3382 0.8210 0.032 Uiso 1 1 calc R U . . .
C317 C 0.0257(5) 0.3817(2) 0.77057(18) 0.0320(13) Uani 1 1 d . U . . .
H31O H -0.0304 0.3941 0.7497 0.048 Uiso 1 1 calc R U . . .
H31P H 0.0711 0.3639 0.7561 0.048 Uiso 1 1 calc R U . . .
H31Q H 0.0635 0.4071 0.7862 0.048 Uiso 1 1 calc R U . . .
C318 C -0.0716(5) 0.3087(2) 0.7784(2) 0.0387(16) Uani 1 1 d . U . . .
H31R H -0.0863 0.2866 0.7993 0.058 Uiso 1 1 calc R U . . .
H31S H -0.0284 0.2941 0.7608 0.058 Uiso 1 1 calc R U . . .
H31T H -0.1352 0.3187 0.7606 0.058 Uiso 1 1 calc R U . . .
C319 C 0.4483(4) 0.3037(2) 0.88023(19) 0.0267(12) Uani 1 1 d . U . . .
H319 H 0.4448 0.3068 0.9108 0.032 Uiso 1 1 calc R U . . .
C320 C 0.5604(4) 0.3076(2) 0.8788(2) 0.0371(15) Uani 1 1 d . U . . .
H32C H 0.5708 0.3017 0.8500 0.056 Uiso 1 1 calc R U . . .
H32D H 0.5984 0.2850 0.8980 0.056 Uiso 1 1 calc R U . . .
H32E H 0.5842 0.3387 0.8874 0.056 Uiso 1 1 calc R U . . .
C321 C 0.4090(5) 0.25506(19) 0.8682(2) 0.0345(14) Uani 1 1 d . U . . .
H32F H 0.3371 0.2531 0.8702 0.052 Uiso 1 1 calc R U . . .
H32G H 0.4477 0.2327 0.8876 0.052 Uiso 1 1 calc R U . . .
H32H H 0.4169 0.2482 0.8393 0.052 Uiso 1 1 calc R U . . .
C322 C 0.3773(5) 0.3446(2) 0.81442(19) 0.0312(13) Uani 1 1 d . U . . .
H322 H 0.4298 0.3214 0.8105 0.037 Uiso 0.275(14) 1 calc R U P E 1
H323 H 0.4399 0.3328 0.8054 0.037 Uiso 0.725(14) 1 calc R U P E 2
C323 C 0.2846(6) 0.3203(3) 0.7908(2) 0.077(3) Uani 1 1 d . U . . .
H32I H 0.2891 0.2874 0.7976 0.115 Uiso 1 1 calc R U . . .
H32J H 0.2806 0.3245 0.7604 0.115 Uiso 1 1 calc R U . . .
H32K H 0.2238 0.3332 0.7992 0.115 Uiso 1 1 calc R U . . .
C324 C 0.427(3) 0.3863(9) 0.8017(8) 0.047(2) Uani 0.275(14) 1 d . U P E 1
H32L H 0.4047 0.4132 0.8161 0.070 Uiso 0.275(14) 1 calc R U P E 1
H32M H 0.4074 0.3904 0.7711 0.070 Uiso 0.275(14) 1 calc R U P E 1
H32N H 0.5004 0.3830 0.8095 0.070 Uiso 0.275(14) 1 calc R U P E 1
C32A C 0.3564(10) 0.3945(3) 0.8000(3) 0.047(2) Uani 0.725(14) 1 d . U P E 2
H32O H 0.2978 0.4062 0.8108 0.070 Uiso 0.725(14) 1 calc R U P E 2
H32P H 0.3422 0.3957 0.7691 0.070 Uiso 0.725(14) 1 calc R U P E 2
H32Q H 0.4160 0.4135 0.8108 0.070 Uiso 0.725(14) 1 calc R U P E 2
C325 C -0.0261(4) 0.2520(2) 0.9211(2) 0.0333(14) Uani 1 1 d . U . . .
H32R H -0.0024 0.2588 0.9514 0.040 Uiso 1 1 calc R U . . .
H32S H 0.0319 0.2401 0.9094 0.040 Uiso 1 1 calc R U . . .
C326 C -0.1091(5) 0.2175(2) 0.9158(2) 0.0441(16) Uani 1 1 d . U . . .
H321 H -0.1054 0.1967 0.8918 0.053 Uiso 0.535(14) 1 calc R U P F 1
H324 H -0.1057 0.1988 0.9416 0.053 Uiso 0.535(14) 1 calc R U P F 1
H325 H -0.0836 0.1868 0.9094 0.053 Uiso 0.465(14) 1 calc R U P F 2
H326 H -0.1381 0.2152 0.9418 0.053 Uiso 0.465(14) 1 calc R U P F 2
C327 C -0.2034(8) 0.2453(4) 0.9075(4) 0.032(3) Uani 0.535(14) 1 d . U P F 1
H32V H -0.2219 0.2565 0.9340 0.039 Uiso 0.535(14) 1 calc R U P F 1
H32W H -0.2607 0.2276 0.8913 0.039 Uiso 0.535(14) 1 calc R U P F 1
C32B C -0.1831(11) 0.2333(5) 0.8817(5) 0.037(3) Uani 0.465(14) 1 d . U P F 2
H32X H -0.2519 0.2244 0.8857 0.044 Uiso 0.465(14) 1 calc R U P F 2
H32Y H -0.1711 0.2200 0.8548 0.044 Uiso 0.465(14) 1 calc R U P F 2
C328 C -0.1725(4) 0.2852(2) 0.8813(2) 0.0305(13) Uani 1 1 d . U . . .
H327 H -0.1814 0.2767 0.8511 0.037 Uiso 0.535(14) 1 calc R U P F 1
H328 H -0.2136 0.3130 0.8840 0.037 Uiso 0.535(14) 1 calc R U P F 1
H32T H -0.1902 0.2974 0.8522 0.037 Uiso 0.465(14) 1 calc R U P F 2
H32U H -0.2168 0.2999 0.8988 0.037 Uiso 0.465(14) 1 calc R U P F 2
C329 C 0.3827(4) 0.49203(18) 0.88459(19) 0.0262(12) Uani 1 1 d . U . . .
H331 H 0.3174 0.5011 0.8923 0.031 Uiso 1 1 calc R U . . .
H332 H 0.3769 0.4949 0.8537 0.031 Uiso 1 1 calc R U . . .
C330 C 0.4680(4) 0.52124(19) 0.9075(2) 0.0290(13) Uani 1 1 d . U . . .
H33A H 0.4572 0.5292 0.9361 0.035 Uiso 1 1 calc R U . . .
H33B H 0.4749 0.5499 0.8917 0.035 Uiso 1 1 calc R U . . .
C331 C 0.5601(5) 0.4909(2) 0.9094(2) 0.0375(14) Uani 1 1 d . U . . .
H33C H 0.6070 0.4947 0.9367 0.045 Uiso 1 1 calc R U . . .
H33D H 0.5967 0.4987 0.8864 0.045 Uiso 1 1 calc R U . . .
C332 C 0.5202(4) 0.4423(2) 0.9045(2) 0.0313(13) Uani 1 1 d . U . . .
H33E H 0.5410 0.4273 0.8799 0.038 Uiso 1 1 calc R U . . .
H33F H 0.5469 0.4240 0.9300 0.038 Uiso 1 1 calc R U . . .
C401 C 0.5252(4) 0.4427(2) 0.2651(2) 0.0341(13) Uani 1 1 d . U . . .
H401 H 0.5204 0.4418 0.2338 0.041 Uiso 1 1 calc R U . . .
C402 C 0.4165(4) 0.4397(2) 0.2724(2) 0.0450(17) Uani 1 1 d . U . . .
H40A H 0.3856 0.4110 0.2602 0.068 Uiso 1 1 calc R U . . .
H40B H 0.3775 0.4659 0.2589 0.068 Uiso 1 1 calc R U . . .
H40C H 0.4164 0.4401 0.3028 0.068 Uiso 1 1 calc R U . . .
C403 C 0.5705(5) 0.4903(2) 0.2793(3) 0.0517(19) Uani 1 1 d . U . . .
H40D H 0.5740 0.4938 0.3098 0.078 Uiso 1 1 calc R U . . .
H40E H 0.5274 0.5145 0.2644 0.078 Uiso 1 1 calc R U . . .
H40F H 0.6389 0.4927 0.2729 0.078 Uiso 1 1 calc R U . . .
C404 C 0.6051(5) 0.3972(2) 0.3267(2) 0.0407(15) Uani 1 1 d . U . . .
H404 H 0.5734 0.4245 0.3380 0.049 Uiso 0.53(6) 1 calc R U P G 1
H405 H 0.5878 0.4256 0.3414 0.049 Uiso 0.47(6) 1 calc R U P G 2
C405 C 0.7183(15) 0.4012(14) 0.3440(7) 0.048(4) Uani 0.53(6) 1 d . U P G 1
H40G H 0.7558 0.3820 0.3272 0.072 Uiso 0.53(6) 1 calc R U P G 1
H40H H 0.7325 0.3909 0.3734 0.072 Uiso 0.53(6) 1 calc R U P G 1
H40I H 0.7394 0.4334 0.3425 0.072 Uiso 0.53(6) 1 calc R U P G 1
C40A C 0.7136(17) 0.3817(14) 0.3437(8) 0.044(4) Uani 0.47(6) 1 d . U P G 2
H40J H 0.7243 0.3509 0.3329 0.065 Uiso 0.47(6) 1 calc R U P G 2
H40K H 0.7252 0.3809 0.3746 0.065 Uiso 0.47(6) 1 calc R U P G 2
H40L H 0.7611 0.4034 0.3346 0.065 Uiso 0.47(6) 1 calc R U P G 2
C406 C 0.5461(6) 0.3551(3) 0.3385(2) 0.065(2) Uani 1 1 d . U . . .
H40M H 0.4733 0.3599 0.3284 0.098 Uiso 1 1 calc R U . . .
H40N H 0.5595 0.3513 0.3692 0.098 Uiso 1 1 calc R U . . .
H40O H 0.5681 0.3275 0.3253 0.098 Uiso 1 1 calc R U . . .
C407 C 1.1122(4) 0.34311(18) 0.30504(18) 0.0241(11) Uani 1 1 d . U . . .
H407 H 1.0965 0.3256 0.2779 0.029 Uiso 1 1 calc R U . . .
C408 C 1.0764(5) 0.3133(2) 0.33750(19) 0.0336(14) Uani 1 1 d . U . . .
H40P H 1.0876 0.3293 0.3647 0.050 Uiso 1 1 calc R U . . .
H40Q H 1.1144 0.2843 0.3404 0.050 Uiso 1 1 calc R U . . .
H40R H 1.0039 0.3068 0.3286 0.050 Uiso 1 1 calc R U . . .
C409 C 1.2256(4) 0.3492(2) 0.3142(2) 0.0405(16) Uani 1 1 d . U . . .
H40S H 1.2460 0.3684 0.2922 0.061 Uiso 1 1 calc R U . . .
H40T H 1.2585 0.3191 0.3146 0.061 Uiso 1 1 calc R U . . .
H40U H 1.2462 0.3642 0.3417 0.061 Uiso 1 1 calc R U . . .
C410 C 1.0739(4) 0.41941(19) 0.33174(18) 0.0286(12) Uani 1 1 d . U . . .
H410 H 1.1168 0.4039 0.3565 0.034 Uiso 1 1 calc R U . . .
C411 C 1.1306(6) 0.4626(2) 0.3212(2) 0.0495(18) Uani 1 1 d . U . . .
H41A H 1.1988 0.4540 0.3172 0.074 Uiso 1 1 calc R U . . .
H41B H 1.1358 0.4847 0.3445 0.074 Uiso 1 1 calc R U . . .
H41C H 1.0934 0.4766 0.2953 0.074 Uiso 1 1 calc R U . . .
C412 C 0.9758(5) 0.4323(2) 0.3439(2) 0.0444(16) Uani 1 1 d . U . . .
H41D H 0.9301 0.4451 0.3194 0.067 Uiso 1 1 calc R U . . .
H41E H 0.9881 0.4554 0.3665 0.067 Uiso 1 1 calc R U . . .
H41F H 0.9448 0.4050 0.3540 0.067 Uiso 1 1 calc R U . . .
C413 C 0.4873(4) 0.4108(2) 0.14142(19) 0.0308(13) Uani 1 1 d . U . . .
H413 H 0.4832 0.4008 0.1115 0.037 Uiso 1 1 calc R U . . .
C414 C 0.3838(4) 0.4035(3) 0.1527(2) 0.0475(19) Uani 1 1 d . U . . .
H41G H 0.3640 0.3712 0.1481 0.071 Uiso 1 1 calc R U . . .
H41H H 0.3340 0.4231 0.1348 0.071 Uiso 1 1 calc R U . . .
H41I H 0.3865 0.4115 0.1824 0.071 Uiso 1 1 calc R U . . .
C415 C 0.5174(5) 0.4625(2) 0.1442(2) 0.0408(16) Uani 1 1 d . U . . .
H41J H 0.5204 0.4734 0.1731 0.061 Uiso 1 1 calc R U . . .
H41K H 0.4668 0.4803 0.1249 0.061 Uiso 1 1 calc R U . . .
H41L H 0.5840 0.4663 0.1363 0.061 Uiso 1 1 calc R U . . .
C416 C 0.6181(5) 0.3514(2) 0.14313(19) 0.0324(13) Uani 1 1 d . U . . .
H416 H 0.6743 0.3370 0.1638 0.039 Uiso 1 1 calc R U . . .
C417 C 0.5558(6) 0.3121(2) 0.1219(2) 0.055(2) Uani 1 1 d . U . . .
H41M H 0.5240 0.2958 0.1426 0.082 Uiso 1 1 calc R U . . .
H41N H 0.5997 0.2909 0.1100 0.082 Uiso 1 1 calc R U . . .
H41O H 0.5031 0.3240 0.0993 0.082 Uiso 1 1 calc R U . . .
C418 C 0.6688(5) 0.3773(3) 0.1120(2) 0.0431(16) Uani 1 1 d . U . . .
H41P H 0.6168 0.3901 0.0895 0.065 Uiso 1 1 calc R U . . .
H41Q H 0.7124 0.3563 0.0997 0.065 Uiso 1 1 calc R U . . .
H41R H 0.7098 0.4024 0.1266 0.065 Uiso 1 1 calc R U . . .
C419 C 1.0982(4) 0.30768(19) 0.18319(18) 0.0256(12) Uani 1 1 d . U . . .
H419 H 1.0868 0.3008 0.1523 0.031 Uiso 1 1 calc R U . . .
C420 C 1.0956(5) 0.2627(2) 0.2058(2) 0.0381(15) Uani 1 1 d . U . . .
H42A H 1.1052 0.2683 0.2363 0.057 Uiso 1 1 calc R U . . .
H42B H 1.1500 0.2428 0.1998 0.057 Uiso 1 1 calc R U . . .
H42C H 1.0300 0.2477 0.1962 0.057 Uiso 1 1 calc R U . . .
C421 C 1.2022(4) 0.3297(2) 0.1950(2) 0.0399(16) Uani 1 1 d . U . . .
H42D H 1.2056 0.3569 0.1773 0.060 Uiso 1 1 calc R U . . .
H42E H 1.2543 0.3076 0.1906 0.060 Uiso 1 1 calc R U . . .
H42F H 1.2139 0.3389 0.2247 0.060 Uiso 1 1 calc R U . . .
C422 C 0.9414(5) 0.3458(2) 0.15262(19) 0.0381(13) Uani 1 1 d . U . . .
H422 H 0.8885 0.3656 0.1617 0.046 Uiso 1 1 calc R U . . .
C423 C 0.8862(5) 0.3000(3) 0.1373(3) 0.062(2) Uani 1 1 d . U . . .
H42G H 0.9344 0.2788 0.1281 0.093 Uiso 1 1 calc R U . . .
H42H H 0.8306 0.3064 0.1137 0.093 Uiso 1 1 calc R U . . .
H42I H 0.8589 0.2861 0.1605 0.093 Uiso 1 1 calc R U . . .
C424 C 0.9789(6) 0.3730(3) 0.1180(2) 0.062(2) Uani 1 1 d . U . . .
H42J H 1.0005 0.4037 0.1286 0.093 Uiso 1 1 calc R U . . .
H42K H 0.9239 0.3758 0.0935 0.093 Uiso 1 1 calc R U . . .
H42L H 1.0363 0.3568 0.1098 0.093 Uiso 1 1 calc R U . . .
C425 C 0.6192(4) 0.25505(19) 0.2519(2) 0.0323(14) Uani 1 1 d . U . . .
H42M H 0.6496 0.2559 0.2823 0.039 Uiso 1 1 calc R U . . .
H42N H 0.6725 0.2461 0.2360 0.039 Uiso 1 1 calc R U . . .
C426 C 0.5339(5) 0.2212(2) 0.2441(2) 0.0427(15) Uani 1 1 d . U . . .
H421 H 0.5531 0.1937 0.2293 0.051 Uiso 0.581(18) 1 calc R U P H 1
H423 H 0.5153 0.2114 0.2711 0.051 Uiso 0.581(18) 1 calc R U P H 1
H424 H 0.5400 0.1983 0.2671 0.051 Uiso 0.419(18) 1 calc R U P H 2
H425 H 0.5310 0.2051 0.2169 0.051 Uiso 0.419(18) 1 calc R U P H 2
C427 C 0.4498(9) 0.2452(4) 0.2181(5) 0.040(3) Uani 0.581(18) 1 d . U P H 1
H42Q H 0.3841 0.2347 0.2244 0.048 Uiso 0.581(18) 1 calc R U P H 1
H42R H 0.4500 0.2403 0.1877 0.048 Uiso 0.581(18) 1 calc R U P H 1
C42A C 0.4425(11) 0.2516(5) 0.2432(7) 0.034(3) Uani 0.419(18) 1 d . U P H 2
H42S H 0.3838 0.2393 0.2231 0.041 Uiso 0.419(18) 1 calc R U P H 2
H42T H 0.4242 0.2530 0.2715 0.041 Uiso 0.419(18) 1 calc R U P H 2
C428 C 0.4692(4) 0.2967(2) 0.2303(2) 0.0394(15) Uani 1 1 d . U . . .
H426 H 0.4385 0.3173 0.2069 0.047 Uiso 0.581(18) 1 calc R U P H 1
H427 H 0.4417 0.3046 0.2558 0.047 Uiso 0.581(18) 1 calc R U P H 1
H428 H 0.4405 0.3207 0.2465 0.047 Uiso 0.419(18) 1 calc R U P H 2
H429 H 0.4417 0.3014 0.1999 0.047 Uiso 0.419(18) 1 calc R U P H 2
C429 C 0.9913(4) 0.49824(19) 0.2041(2) 0.0273(13) Uani 1 1 d . U . . .
H42W H 0.9758 0.5118 0.2304 0.033 Uiso 1 1 calc R U . . .
H42X H 0.9286 0.4981 0.1824 0.033 Uiso 1 1 calc R U . . .
C430 C 1.0741(4) 0.5254(2) 0.1890(2) 0.0333(14) Uani 1 1 d . U . . .
H43A H 1.0693 0.5225 0.1581 0.040 Uiso 1 1 calc R U . . .
H43B H 1.0717 0.5584 0.1966 0.040 Uiso 1 1 calc R U . . .
C431 C 1.1678(4) 0.5027(2) 0.2125(2) 0.0416(16) Uani 1 1 d . U . . .
H43C H 1.1843 0.5138 0.2420 0.050 Uiso 1 1 calc R U . . .
H43D H 1.2265 0.5085 0.1986 0.050 Uiso 1 1 calc R U . . .
C432 C 1.1394(4) 0.4520(2) 0.2107(2) 0.0332(14) Uani 1 1 d . U . . .
H43E H 1.1528 0.4377 0.1845 0.040 Uiso 1 1 calc R U . . .
H43F H 1.1783 0.4352 0.2352 0.040 Uiso 1 1 calc R U . . .
C501 C 0.2055(6) 0.0560(2) 0.1002(2) 0.0452(15) Uani 1 1 d . U . . .
H501 H 0.2027 0.0555 0.0690 0.054 Uiso 1 1 calc R U . . .
C502 C 0.0937(6) 0.0551(4) 0.1061(3) 0.094(3) Uani 1 1 d . U . . .
H50A H 0.0911 0.0575 0.1361 0.140 Uiso 1 1 calc R U . . .
H50B H 0.0621 0.0261 0.0950 0.140 Uiso 1 1 calc R U . . .
H50C H 0.0570 0.0809 0.0908 0.140 Uiso 1 1 calc R U . . .
C503 C 0.2612(8) 0.0131(3) 0.1166(3) 0.084(3) Uani 1 1 d . U . . .
H50G H 0.3331 0.0163 0.1151 0.126 Uiso 1 1 calc R U . . .
H50H H 0.2325 -0.0133 0.0996 0.126 Uiso 1 1 calc R U . . .
H50I H 0.2544 0.0082 0.1460 0.126 Uiso 1 1 calc R U . . .
C504 C 0.2627(5) 0.1075(2) 0.1595(2) 0.0413(15) Uani 1 1 d . U . . .
H502 H 0.2598 0.0790 0.1767 0.050 Uiso 0.502(19) 1 calc R U P I 1
H503 H 0.2456 0.0764 0.1694 0.050 Uiso 0.498(19) 1 calc R U P I 2
C505 C 0.2157(17) 0.1464(6) 0.1743(6) 0.055(4) Uani 0.502(19) 1 d . U P I 1
H50D H 0.2284 0.1462 0.2053 0.083 Uiso 0.502(19) 1 calc R U P I 1
H50E H 0.2439 0.1746 0.1645 0.083 Uiso 0.502(19) 1 calc R U P I 1
H50F H 0.1425 0.1453 0.1636 0.083 Uiso 0.502(19) 1 calc R U P I 1
C506 C 0.3470(16) 0.1381(8) 0.1762(5) 0.063(4) Uani 0.502(19) 1 d . U P I 1
H50J H 0.4110 0.1238 0.1727 0.095 Uiso 0.502(19) 1 calc R U P I 1
H50K H 0.3385 0.1674 0.1609 0.095 Uiso 0.502(19) 1 calc R U P I 1
H50L H 0.3480 0.1437 0.2062 0.095 Uiso 0.502(19) 1 calc R U P I 1
C50A C 0.1593(18) 0.1356(8) 0.1620(7) 0.075(5) Uani 0.498(19) 1 d . U P I 2
H50M H 0.1574 0.1428 0.1915 0.113 Uiso 0.498(19) 1 calc R U P I 2
H50N H 0.1577 0.1642 0.1458 0.113 Uiso 0.498(19) 1 calc R U P I 2
H50O H 0.1004 0.1166 0.1502 0.113 Uiso 0.498(19) 1 calc R U P I 2
C50B C 0.3852(12) 0.1095(7) 0.1783(4) 0.048(4) Uani 0.498(19) 1 d . U P I 2
H50P H 0.3965 0.1153 0.2087 0.073 Uiso 0.498(19) 1 calc R U P I 2
H50Q H 0.4163 0.0801 0.1730 0.073 Uiso 0.498(19) 1 calc R U P I 2
H50R H 0.4158 0.1344 0.1643 0.073 Uiso 0.498(19) 1 calc R U P I 2
C507 C 0.7296(6) 0.0836(2) 0.1668(2) 0.0453(16) Uani 1 1 d . U . . .
H507 H 0.7686 0.0993 0.1924 0.054 Uiso 1 1 calc R U . . .
C508 C 0.7886(7) 0.0414(2) 0.1597(3) 0.075(3) Uani 1 1 d . U . . .
H50S H 0.7528 0.0250 0.1348 0.113 Uiso 1 1 calc R U . . .
H50T H 0.7953 0.0213 0.1844 0.113 Uiso 1 1 calc R U . . .
H50U H 0.8561 0.0504 0.1551 0.113 Uiso 1 1 calc R U . . .
C509 C 0.6283(6) 0.0711(3) 0.1768(2) 0.072(2) Uani 1 1 d . U . . .
H50V H 0.5960 0.0987 0.1858 0.109 Uiso 1 1 calc R U . . .
H50W H 0.6373 0.0482 0.1995 0.109 Uiso 1 1 calc R U . . .
H50X H 0.5852 0.0582 0.1516 0.109 Uiso 1 1 calc R U . . .
C510 C 0.7680(4) 0.1609(2) 0.14232(19) 0.0308(12) Uani 1 1 d . U . . .
H510 H 0.7563 0.1785 0.1152 0.037 Uiso 1 1 calc R U . . .
C511 C 0.8834(5) 0.1568(2) 0.1552(2) 0.0440(17) Uani 1 1 d . U . . .
H51A H 0.9004 0.1417 0.1828 0.066 Uiso 1 1 calc R U . . .
H51B H 0.9138 0.1875 0.1568 0.066 Uiso 1 1 calc R U . . .
H51C H 0.9098 0.1384 0.1341 0.066 Uiso 1 1 calc R U . . .
C512 C 0.7242(5) 0.1904(2) 0.1727(2) 0.0405(16) Uani 1 1 d . U . . .
H51D H 0.6514 0.1946 0.1623 0.061 Uiso 1 1 calc R U . . .
H51E H 0.7579 0.2205 0.1752 0.061 Uiso 1 1 calc R U . . .
H51F H 0.7347 0.1754 0.2004 0.061 Uiso 1 1 calc R U . . .
C513 C 0.1492(4) 0.0943(2) -0.02340(18) 0.0280(12) Uani 1 1 d . U . . .
H513 H 0.1424 0.1049 -0.0533 0.034 Uiso 1 1 calc R U . . .
C514 C 0.1724(5) 0.0427(2) -0.0230(2) 0.0383(15) Uani 1 1 d . U . . .
H51G H 0.2393 0.0379 -0.0304 0.057 Uiso 1 1 calc R U . . .
H51H H 0.1207 0.0270 -0.0435 0.057 Uiso 1 1 calc R U . . .
H51I H 0.1723 0.0303 0.0053 0.057 Uiso 1 1 calc R U . . .
C515 C 0.0484(4) 0.1031(3) -0.0102(2) 0.0429(17) Uani 1 1 d . U . . .
H51J H 0.0531 0.0944 0.0195 0.064 Uiso 1 1 calc R U . . .
H51K H -0.0045 0.0847 -0.0278 0.064 Uiso 1 1 calc R U . . .
H51L H 0.0313 0.1358 -0.0137 0.064 Uiso 1 1 calc R U . . .
C516 C 0.2867(5) 0.1494(2) -0.02396(19) 0.0345(13) Uani 1 1 d . U . . .
H516 H 0.3448 0.1627 -0.0036 0.041 Uiso 1 1 calc R U . . .
C517 C 0.2273(7) 0.1907(2) -0.0454(2) 0.060(2) Uani 1 1 d . U . . .
H51M H 0.1675 0.1798 -0.0652 0.091 Uiso 1 1 calc R U . . .
H51N H 0.2706 0.2085 -0.0608 0.091 Uiso 1 1 calc R U . . .
H51O H 0.2056 0.2103 -0.0240 0.091 Uiso 1 1 calc R U . . .
C518 C 0.3338(5) 0.1221(2) -0.05532(19) 0.0410(15) Uani 1 1 d . U . . .
H51P H 0.3750 0.0971 -0.0406 0.061 Uiso 1 1 calc R U . . .
H51Q H 0.3768 0.1424 -0.0687 0.061 Uiso 1 1 calc R U . . .
H51R H 0.2801 0.1092 -0.0769 0.061 Uiso 1 1 calc R U . . .
C519 C 0.6301(5) 0.1443(2) -0.0173(2) 0.0447(15) Uani 1 1 d . U . . .
H519 H 0.5784 0.1225 -0.0100 0.054 Uiso 1 1 calc R U . . .
C520 C 0.6888(7) 0.1170(3) -0.0458(2) 0.072(2) Uani 1 1 d . U . . .
H52A H 0.7445 0.1359 -0.0522 0.108 Uiso 1 1 calc R U . . .
H52B H 0.6429 0.1089 -0.0721 0.108 Uiso 1 1 calc R U . . .
H52C H 0.7163 0.0889 -0.0312 0.108 Uiso 1 1 calc R U . . .
C521 C 0.5712(6) 0.1831(3) -0.0408(2) 0.071(2) Uani 1 1 d . U . . .
H52D H 0.5291 0.1977 -0.0227 0.106 Uiso 1 1 calc R U . . .
H52E H 0.5277 0.1712 -0.0663 0.106 Uiso 1 1 calc R U . . .
H52F H 0.6183 0.2059 -0.0486 0.106 Uiso 1 1 calc R U . . .
C522 C 0.7648(4) 0.1937(2) 0.0180(2) 0.0310(13) Uani 1 1 d . U . . .
H522 H 0.7634 0.1976 -0.0129 0.037 Uiso 1 1 calc R U . . .
C523 C 0.7382(5) 0.2404(2) 0.0353(2) 0.0432(17) Uani 1 1 d . U . . .
H52G H 0.6677 0.2483 0.0232 0.065 Uiso 1 1 calc R U . . .
H52H H 0.7834 0.2642 0.0276 0.065 Uiso 1 1 calc R U . . .
H52I H 0.7465 0.2387 0.0661 0.065 Uiso 1 1 calc R U . . .
C524 C 0.8716(4) 0.1802(2) 0.0382(2) 0.0469(18) Uani 1 1 d . U . . .
H52J H 0.8754 0.1761 0.0687 0.070 Uiso 1 1 calc R U . . .
H52K H 0.9189 0.2045 0.0334 0.070 Uiso 1 1 calc R U . . .
H52L H 0.8898 0.1513 0.0259 0.070 Uiso 1 1 calc R U . . .
C525 C 0.2879(5) 0.2473(2) 0.0908(2) 0.0367(14) Uani 1 1 d . U . . .
H52M H 0.3503 0.2557 0.0803 0.044 Uiso 1 1 calc R U . . .
H52N H 0.3042 0.2453 0.1219 0.044 Uiso 1 1 calc R U . . .
C526 C 0.2063(5) 0.2823(2) 0.0771(2) 0.0451(16) Uani 1 1 d . U . . .
H52O H 0.2033 0.3050 0.0998 0.054 Uiso 1 1 calc R U . . .
H52P H 0.2170 0.2988 0.0515 0.054 Uiso 1 1 calc R U . . .
C527 C 0.1141(6) 0.2540(3) 0.0686(3) 0.073(2) Uani 1 1 d . U . . .
H52Q H 0.0782 0.2560 0.0927 0.087 Uiso 1 1 calc R U . . .
H52R H 0.0681 0.2657 0.0432 0.087 Uiso 1 1 calc R U . . .
C528 C 0.1395(5) 0.2080(2) 0.0622(3) 0.0496(18) Uani 1 1 d . U . . .
H52S H 0.1151 0.1992 0.0324 0.060 Uiso 1 1 calc R U . . .
H52T H 0.1073 0.1874 0.0804 0.060 Uiso 1 1 calc R U . . .
C529 C 0.6613(4) 0.00475(19) 0.0379(2) 0.0303(13) Uani 1 1 d . U . . .
H52U H 0.6020 0.0069 0.0146 0.036 Uiso 1 1 calc R U . . .
H52V H 0.6398 -0.0102 0.0624 0.036 Uiso 1 1 calc R U . . .
C530 C 0.7451(4) -0.0220(2) 0.0243(2) 0.0383(14) Uani 1 1 d . U . . .
H53A H 0.7466 -0.0170 -0.0059 0.046 Uiso 1 1 calc R U . . .
H53B H 0.7386 -0.0554 0.0295 0.046 Uiso 1 1 calc R U . . .
C531 C 0.8374(5) -0.0021(2) 0.0522(3) 0.0510(18) Uani 1 1 d . U . . .
H53C H 0.8992 -0.0078 0.0403 0.061 Uiso 1 1 calc R U . . .
H53D H 0.8470 -0.0151 0.0810 0.061 Uiso 1 1 calc R U . . .
C532 C 0.8127(4) 0.0495(2) 0.0523(2) 0.0374(15) Uani 1 1 d . U . . .
H53E H 0.8477 0.0643 0.0786 0.045 Uiso 1 1 calc R U . . .
H53F H 0.8325 0.0652 0.0279 0.045 Uiso 1 1 calc R U . . .
Cl1 Cl 0.82666(9) 0.07405(4) 0.71317(4) 0.0183(3) Uani 1 1 d . U . . .
Cl2 Cl 0.84316(9) 0.18820(4) 0.74456(4) 0.0191(3) Uani 1 1 d . U . . .
Cl3 Cl 0.13668(10) 0.06601(5) 0.37984(5) 0.0203(3) Uani 1 1 d . U . . .
Cl4 Cl 0.16851(10) 0.17691(5) 0.41791(4) 0.0195(3) Uani 1 1 d . U . . .
Cl5 Cl 0.48511(10) 0.43062(4) 0.54668(5) 0.0190(3) Uani 1 1 d . U . . .
Cl6 Cl 0.51458(9) 0.31769(5) 0.58103(4) 0.0187(3) Uani 1 1 d . U . . .
Cl7 Cl 0.17313(9) 0.31485(4) 0.91432(4) 0.0188(3) Uani 1 1 d . U . . .
Cl8 Cl 0.15655(10) 0.42754(5) 0.88085(5) 0.0203(3) Uani 1 1 d . U . . .
Cl9 Cl 0.81959(9) 0.32222(5) 0.25064(4) 0.0199(3) Uani 1 1 d . U . . .
Cl10 Cl 0.79637(9) 0.43583(4) 0.22063(4) 0.0190(3) Uani 1 1 d . U . . .
Cl11 Cl 0.48813(10) 0.18167(5) 0.08220(4) 0.0205(3) Uani 1 1 d . U . . .
Cl12 Cl 0.46324(10) 0.06753(5) 0.05343(5) 0.0210(3) Uani 1 1 d . U . . .
O1 O 0.6034(3) 0.20937(12) 0.72594(12) 0.0234(8) Uani 1 1 d . U . . .
O2 O 1.0761(3) 0.05490(13) 0.73315(12) 0.0214(8) Uani 1 1 d . U . . .
O3 O -0.0750(3) 0.20610(13) 0.39690(12) 0.0225(8) Uani 1 1 d . U . . .
O4 O 0.3767(3) 0.03743(12) 0.39952(12) 0.0228(8) Uani 1 1 d . U . . .
O5 O 1.0311(3) 0.45147(12) 0.21183(13) 0.0248(8) Uani 1 1 d . U . . .
O6 O 0.7247(3) 0.45813(12) 0.56871(11) 0.0188(8) Uani 1 1 d . U . . .
O7 O -0.0666(3) 0.29330(12) 0.89884(12) 0.0221(8) Uani 1 1 d . U . . .
O8 O 0.4099(3) 0.44541(13) 0.89833(13) 0.0238(8) Uani 1 1 d . U . . .
O9 O 0.5783(3) 0.29979(13) 0.23816(12) 0.0244(8) Uani 1 1 d . U . . .
O11 O 0.2484(3) 0.20380(13) 0.07280(13) 0.0285(9) Uani 1 1 d . U . . .
O12 O 0.7029(3) 0.05050(13) 0.04945(13) 0.0261(9) Uani 1 1 d . U . . .
O50 O 0.2713(3) 0.29127(12) 0.56052(12) 0.0206(8) Uani 1 1 d . U . . .
Y1 Y 0.67702(4) 0.13550(2) 0.72028(2) 0.01339(11) Uani 1 1 d . U . . .
Y2 Y 0.99110(3) 0.12575(2) 0.73956(2) 0.01235(11) Uani 1 1 d . U . . .
Y3 Y -0.00313(4) 0.13290(2) 0.38567(2) 0.01526(13) Uani 1 1 d . U . . .
Y4 Y 0.31024(4) 0.11252(2) 0.40617(2) 0.01329(11) Uani 1 1 d . U . . .
Y5 Y 0.34380(4) 0.36434(2) 0.55034(2) 0.01192(11) Uani 1 1 d . U . . .
Y6 Y 0.65717(4) 0.38251(2) 0.57197(2) 0.01201(11) Uani 1 1 d . U . . .
Y7 Y 0.00585(4) 0.36717(2) 0.89036(2) 0.01401(12) Uani 1 1 d . U . . .
Y8 Y 0.32098(4) 0.37621(2) 0.90698(2) 0.01303(11) Uani 1 1 d . U . . .
Y9 Y 0.65027(4) 0.37391(2) 0.23044(2) 0.01470(13) Uani 1 1 d . U . . .
Y10 Y 0.96456(4) 0.38263(2) 0.23612(2) 0.01333(12) Uani 1 1 d . U . . .
Y11 Y 0.31772(4) 0.12956(2) 0.06412(2) 0.01642(13) Uani 1 1 d . U . . .
Y12 Y 0.63186(4) 0.11976(2) 0.06996(2) 0.01355(12) Uani 1 1 d . U . . .
N1 N 0.6076(3) 0.10172(16) 0.76741(14) 0.0210(9) Uani 1 1 d . U . . .
N2 N 1.0588(3) 0.13027(15) 0.80495(14) 0.0177(9) Uani 1 1 d . U . . .
N3 N 0.5986(3) 0.12754(16) 0.65668(14) 0.0215(9) Uani 1 1 d . U . . .
N4 N 1.0617(3) 0.15884(16) 0.69280(14) 0.0206(9) Uani 1 1 d . U . . .
N5 N -0.0845(3) 0.09870(15) 0.42791(14) 0.0214(9) Uani 1 1 d . U . . .
N6 N 0.3916(3) 0.11672(16) 0.46961(14) 0.0192(9) Uani 1 1 d . U . . .
N7 N -0.0665(3) 0.13580(16) 0.31959(14) 0.0201(9) Uani 1 1 d . U . . .
N8 N 0.3828(3) 0.14378(15) 0.35900(14) 0.0186(9) Uani 1 1 d . U . . .
N9 N 0.2803(3) 0.36321(14) 0.48427(13) 0.0158(8) Uani 1 1 d . U . . .
N10 N 0.2622(3) 0.39788(15) 0.59318(14) 0.0195(9) Uani 1 1 d . U . . .
N11 N 0.7371(3) 0.37525(15) 0.63560(13) 0.0176(9) Uani 1 1 d . U . . .
N12 N 0.7296(3) 0.35385(15) 0.52297(14) 0.0178(9) Uani 1 1 d . U . . .
N13 N -0.0583(3) 0.40235(16) 0.93818(15) 0.0221(9) Uani 1 1 d . U . . .
N14 N 0.3914(3) 0.37312(15) 0.97239(13) 0.0180(9) Uani 1 1 d . U . . .
N15 N -0.0785(3) 0.37512(15) 0.82739(14) 0.0196(9) Uani 1 1 d . U . . .
N16 N 0.3865(3) 0.34135(15) 0.85970(14) 0.0190(9) Uani 1 1 d . U . . .
N17 N 0.5889(3) 0.40382(16) 0.28151(15) 0.0244(10) Uani 1 1 d . U . . .
N18 N 1.0573(3) 0.38710(15) 0.29705(14) 0.0196(9) Uani 1 1 d . U . . .
N19 N 0.5648(3) 0.38222(16) 0.16793(14) 0.0217(9) Uani 1 1 d . U . . .
N20 N 1.0204(3) 0.34068(16) 0.18989(14) 0.0227(9) Uani 1 1 d . U . . .
N21 N 0.2567(3) 0.09886(16) 0.11503(15) 0.0247(10) Uani 1 1 d . U . . .
N22 N 0.7183(4) 0.11695(17) 0.13229(15) 0.0244(10) Uani 1 1 d . U . . .
N23 N 0.2297(3) 0.12124(16) 0.00151(14) 0.0228(9) Uani 1 1 d . U . . .
N24 N 0.6930(3) 0.15791(15) 0.02287(14) 0.0215(9) Uani 1 1 d . U . . .


_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
C1 N1 1.462(7) . ?
C1 C3 1.512(8) . ?
C1 C2 1.535(8) . ?
C1 Y1 2.978(5) . ?
C4 N1 1.466(7) . ?
C4 C6 1.503(9) . ?
C4 C5 1.512(8) . ?
C7 N2 1.467(7) . ?
C7 C9 1.517(8) . ?
C7 C8 1.530(8) . ?
C7 Y2 2.851(5) . ?
C10 N2 1.453(7) . ?
C10 C12 1.508(7) . ?
C10 C11 1.535(7) . ?
C13 N3 1.473(7) . ?
C13 C17 1.528(8) . ?
C13 C18 1.550(8) . ?
C14 C16 1.533(8) . ?
C15 C16 1.539(9) . ?
C16 N3 1.452(7) . ?
C16 Y1 2.864(6) . ?
C19 N4 1.456(7) . ?
C19 C21 1.517(7) . ?
C19 C20 1.535(7) . ?
C19 Y2 2.951(5) . ?
C22 N4 1.449(7) . ?
C22 C24 1.49(3) . ?
C22 C23 1.541(9) . ?
C22 C24A 1.556(11) . ?
C25 O1 1.455(6) . ?
C25 C26 1.504(7) . ?
C26 C27 1.494(9) . ?
C27 C28 1.496(8) . ?
C28 O1 1.456(6) . ?
C29 O2 1.450(6) . ?
C29 C30 1.490(8) . ?
C30 C31 1.499(8) . ?
C31 C32 1.511(8) . ?
C32 O2 1.445(6) . ?
C101 N5 1.465(7) . ?
C101 C102 1.522(8) . ?
C101 C103 1.552(8) . ?
C101 Y3 2.938(6) . ?
C104 N5 1.451(7) . ?
C104 C106 1.467(9) . ?
C104 C105 1.545(10) . ?
C107 N6 1.459(6) . ?
C107 C108 1.513(7) . ?
C107 C109 1.535(7) . ?
C110 N6 1.474(7) . ?
C110 C112 1.513(8) . ?
C110 C111 1.528(8) . ?
C110 Y4 2.890(6) . ?
C113 N7 1.463(7) . ?
C113 C114 1.528(7) . ?
C113 C115 1.534(7) . ?
C113 Y3 2.859(5) . ?
C116 N7 1.461(6) . ?
C116 C117 1.523(7) . ?
C116 C118 1.533(8) . ?
C119 N8 1.451(7) . ?
C119 C121 1.523(8) . ?
C119 C120 1.527(8) . ?
C119 Y4 2.923(5) . ?
C122 N8 1.450(7) . ?
C122 C123 1.525(7) . ?
C122 C124 1.542(7) . ?
C125 O4 1.452(6) . ?
C125 C126 1.534(10) . ?
C125 C12A 1.556(19) . ?
C126 C127 1.510(11) . ?
C12A C127 1.441(19) . ?
C127 C128 1.498(8) . ?
C128 O4 1.469(6) . ?
C129 C130 1.42(2) . ?
C129 O3 1.440(6) . ?
C129 C13A 1.540(10) . ?
C130 C131 1.52(2) . ?
C13A C131 1.479(10) . ?
C131 C132 1.508(8) . ?
C132 O3 1.461(6) . ?
C201 N9 1.462(6) . ?
C201 C203 1.524(7) . ?
C201 C202 1.527(7) . ?
C201 Y5 2.854(5) . ?
C204 N9 1.458(6) . ?
C204 C205 1.513(7) . ?
C204 C206 1.526(7) . ?
C207 N10 1.459(7) . ?
C207 C208 1.520(8) . ?
C207 C209 1.527(7) . ?
C207 Y5 2.951(6) . ?
C210 N10 1.444(7) . ?
C210 C21A 1.479(10) . ?
C210 C211 1.49(4) . ?
C210 C21B 1.535(10) . ?
C210 C212 1.75(4) . ?
C213 N11 1.456(6) . ?
C213 C215 1.518(7) . ?
C213 C214 1.535(7) . ?
C213 Y6 2.865(5) . ?
C216 N11 1.458(6) . ?
C216 C217 1.525(8) . ?
C216 C218 1.541(8) . ?
C219 N12 1.464(7) . ?
C219 C220 1.521(8) . ?
C219 C221 1.537(8) . ?
C219 Y6 2.947(5) . ?
C222 N12 1.447(6) . ?
C222 C224 1.519(7) . ?
C222 C223 1.523(7) . ?
C225 O50 1.452(6) . ?
C225 C226 1.500(7) . ?
C226 C227 1.503(8) . ?
C227 C228 1.526(8) . ?
C228 O50 1.444(6) . ?
C229 O6 1.463(6) . ?
C229 C230 1.492(8) . ?
C230 C231 1.395(10) . ?
C231 C232 1.497(9) . ?
C232 O6 1.448(6) . ?
C301 N13 1.449(7) . ?
C301 C302 1.454(6) . ?
C301 C303 1.526(9) . ?
C304 N13 1.477(7) . ?
C304 C306 1.520(7) . ?
C304 C305 1.526(8) . ?
C304 Y7 2.982(5) . ?
C307 N14 1.468(7) . ?
C307 C309 1.515(8) . ?
C307 C308 1.517(8) . ?
C307 Y8 2.865(6) . ?
C310 N14 1.454(7) . ?
C310 C311 1.520(7) . ?
C310 C312 1.531(8) . ?
C313 N15 1.455(6) . ?
C313 C314 1.523(8) . ?
C313 C315 1.542(7) . ?
C316 N15 1.481(7) . ?
C316 C317 1.519(8) . ?
C316 C318 1.539(8) . ?
C316 Y7 2.881(6) . ?
C319 N16 1.455(7) . ?
C319 C320 1.517(8) . ?
C319 C321 1.534(8) . ?
C319 Y8 2.942(5) . ?
C322 N16 1.446(7) . ?
C322 C324 1.48(3) . ?
C322 C323 1.508(9) . ?
C322 C32A 1.532(11) . ?
C325 O7 1.452(6) . ?
C325 C326 1.485(8) . ?
C326 C32B 1.414(15) . ?
C326 C327 1.483(13) . ?
C327 C328 1.536(12) . ?
C32B C328 1.516(14) . ?
C328 O7 1.449(6) . ?
C329 O8 1.451(6) . ?
C329 C330 1.505(7) . ?
C330 C331 1.509(8) . ?
C331 C332 1.510(8) . ?
C332 O8 1.458(6) . ?
C401 N17 1.456(7) . ?
C401 C402 1.523(8) . ?
C401 C403 1.546(8) . ?
C401 Y9 2.960(6) . ?
C404 N17 1.446(8) . ?
C404 C405 1.52(2) . ?
C404 C40A 1.53(2) . ?
C404 C406 1.541(10) . ?
C407 N18 1.474(6) . ?
C407 C409 1.506(8) . ?
C407 C408 1.506(7) . ?
C407 Y10 2.924(5) . ?
C410 N18 1.446(7) . ?
C410 C412 1.491(8) . ?
C410 C411 1.539(8) . ?
C413 N19 1.474(7) . ?
C413 C414 1.515(8) . ?
C413 C415 1.553(8) . ?
C416 N19 1.473(8) . ?
C416 C417 1.502(9) . ?
C416 C418 1.515(8) . ?
C416 Y9 2.846(6) . ?
C419 N20 1.463(6) . ?
C419 C420 1.501(8) . ?
C419 C421 1.519(7) . ?
C422 N20 1.455(7) . ?
C422 C424 1.527(9) . ?
C422 C423 1.556(9) . ?
C422 Y10 2.862(6) . ?
C425 O9 1.449(6) . ?
C425 C426 1.495(8) . ?
C426 C427 1.454(13) . ?
C426 C42A 1.507(16) . ?
C427 C428 1.557(14) . ?
C42A C428 1.441(16) . ?
C428 O9 1.442(6) . ?
C429 O5 1.464(6) . ?
C429 C430 1.516(7) . ?
C430 C431 1.495(8) . ?
C431 C432 1.522(8) . ?
C432 O5 1.460(6) . ?
C501 N21 1.461(8) . ?
C501 C503 1.498(10) . ?
C501 C502 1.546(10) . ?
C501 Y11 2.976(6) . ?
C504 C505 1.422(17) . ?
C504 N21 1.444(8) . ?
C504 C506 1.461(16) . ?
C504 C50A 1.63(2) . ?
C504 C50B 1.643(17) . ?
C507 N22 1.463(8) . ?
C507 C509 1.499(10) . ?
C507 C508 1.500(10) . ?
C510 N22 1.451(7) . ?
C510 C512 1.501(8) . ?
C510 C511 1.532(8) . ?
C510 Y12 2.938(6) . ?
C513 N23 1.450(7) . ?
C513 C515 1.514(8) . ?
C513 C514 1.530(8) . ?
C516 N23 1.471(7) . ?
C516 C518 1.513(9) . ?
C516 C517 1.533(9) . ?
C516 Y11 2.853(6) . ?
C519 N24 1.465(7) . ?
C519 C521 1.500(10) . ?
C519 C520 1.536(10) . ?
C519 Y12 2.901(6) . ?
C522 N24 1.447(7) . ?
C522 C524 1.513(8) . ?
C522 C523 1.535(8) . ?
C525 O11 1.450(7) . ?
C525 C526 1.500(8) . ?
C526 C527 1.470(10) . ?
C527 C528 1.404(9) . ?
C528 O11 1.443(7) . ?
C529 O12 1.463(6) . ?
C529 C530 1.499(7) . ?
C530 C531 1.505(9) . ?
C531 C532 1.536(8) . ?
C532 O12 1.459(7) . ?
Cl1 Y2 2.6746(13) . ?
Cl1 Y1 2.7288(13) . ?
Cl2 Y1 2.6984(13) . ?
Cl2 Y2 2.7168(13) . ?
Cl3 Y4 2.6903(14) . ?
Cl3 Y3 2.7325(14) . ?
Cl4 Y3 2.6708(14) . ?
Cl4 Y4 2.7445(14) . ?
Cl5 Y6 2.6929(13) . ?
Cl5 Y5 2.7211(14) . ?
Cl6 Y5 2.6884(13) . ?
Cl6 Y6 2.7394(13) . ?
Cl7 Y7 2.7028(13) . ?
Cl7 Y8 2.7109(13) . ?
Cl8 Y8 2.6672(14) . ?
Cl8 Y7 2.7374(14) . ?
Cl9 Y9 2.7007(14) . ?
Cl9 Y10 2.7251(13) . ?
Cl10 Y10 2.7047(13) . ?
Cl10 Y9 2.7230(13) . ?
Cl11 Y11 2.7143(14) . ?
Cl11 Y12 2.7198(14) . ?
Cl12 Y12 2.6946(14) . ?
Cl12 Y11 2.7264(14) . ?
O1 Y1 2.385(4) . ?
O2 Y2 2.382(4) . ?
O3 Y3 2.391(4) . ?
O4 Y4 2.382(4) . ?
O5 Y10 2.382(4) . ?
O6 Y6 2.387(3) . ?
O7 Y7 2.393(4) . ?
O8 Y8 2.382(4) . ?
O9 Y9 2.393(4) . ?
O11 Y11 2.387(4) . ?
O12 Y12 2.374(4) . ?
O50 Y5 2.384(3) . ?
Y1 N3 2.137(4) . ?
Y1 N1 2.162(4) . ?
Y2 N2 2.141(4) . ?
Y2 N4 2.152(4) . ?
Y3 N5 2.143(4) . ?
Y3 N7 2.145(4) . ?
Y4 N6 2.137(4) . ?
Y4 N8 2.154(4) . ?
Y5 N9 2.144(4) . ?
Y5 N10 2.150(4) . ?
Y6 N11 2.142(4) . ?
Y6 N12 2.170(4) . ?
Y7 N15 2.146(4) . ?
Y7 N13 2.159(4) . ?
Y8 N14 2.148(4) . ?
Y8 N16 2.151(4) . ?
Y9 N19 2.140(4) . ?
Y9 N17 2.157(4) . ?
Y10 N18 2.126(4) . ?
Y10 N20 2.165(4) . ?
Y11 N23 2.156(4) . ?
Y11 N21 2.160(5) . ?
Y12 N22 2.128(5) . ?
Y12 N24 2.162(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
N1 C1 C3 116.4(5) . . ?
N1 C1 C2 113.8(5) . . ?
C3 C1 C2 109.2(5) . . ?
N1 C1 Y1 43.3(2) . . ?
C3 C1 Y1 131.2(4) . . ?
C2 C1 Y1 119.7(4) . . ?
N1 C4 C6 110.8(5) . . ?
N1 C4 C5 112.5(5) . . ?
C6 C4 C5 107.1(6) . . ?
N2 C7 C9 113.9(5) . . ?
N2 C7 C8 115.0(5) . . ?
C9 C7 C8 110.3(5) . . ?
N2 C7 Y2 47.0(2) . . ?
C9 C7 Y2 121.3(4) . . ?
C8 C7 Y2 128.2(4) . . ?
N2 C10 C12 111.3(5) . . ?
N2 C10 C11 111.8(4) . . ?
C12 C10 C11 110.1(5) . . ?
N3 C13 C17 110.3(5) . . ?
N3 C13 C18 111.2(5) . . ?
C17 C13 C18 109.0(5) . . ?
N3 C16 C14 113.3(5) . . ?
N3 C16 C15 113.0(5) . . ?
C14 C16 C15 112.2(5) . . ?
N3 C16 Y1 46.3(2) . . ?
C14 C16 Y1 123.6(4) . . ?
C15 C16 Y1 124.3(4) . . ?
N4 C19 C21 113.8(5) . . ?
N4 C19 C20 116.9(5) . . ?
C21 C19 C20 109.3(5) . . ?
N4 C19 Y2 43.9(2) . . ?
C21 C19 Y2 126.4(4) . . ?
C20 C19 Y2 124.2(4) . . ?
N4 C22 C24 111.2(12) . . ?
N4 C22 C23 112.2(6) . . ?
C24 C22 C23 133.9(13) . . ?
N4 C22 C24A 110.0(6) . . ?
C23 C22 C24A 104.1(7) . . ?
O1 C25 C26 105.2(5) . . ?
C27 C26 C25 102.1(5) . . ?
C26 C27 C28 103.9(5) . . ?
O1 C28 C27 105.7(5) . . ?
O2 C29 C30 106.7(5) . . ?
C29 C30 C31 106.9(5) . . ?
C30 C31 C32 103.2(5) . . ?
O2 C32 C31 105.0(5) . . ?
N5 C101 C102 113.3(5) . . ?
N5 C101 C103 114.6(5) . . ?
C102 C101 C103 110.4(5) . . ?
N5 C101 Y3 44.0(2) . . ?
C102 C101 Y3 127.5(4) . . ?
C103 C101 Y3 122.1(4) . . ?
N5 C104 C106 112.0(5) . . ?
N5 C104 C105 110.5(5) . . ?
C106 C104 C105 109.6(7) . . ?
N6 C107 C108 110.8(5) . . ?
N6 C107 C109 112.9(4) . . ?
C108 C107 C109 109.5(5) . . ?
N6 C110 C112 113.5(5) . . ?
N6 C110 C111 113.7(5) . . ?
C112 C110 C111 111.7(5) . . ?
N6 C110 Y4 45.6(2) . . ?
C112 C110 Y4 124.9(4) . . ?
C111 C110 Y4 123.4(4) . . ?
N7 C113 C114 114.4(5) . . ?
N7 C113 C115 114.2(4) . . ?
C114 C113 C115 110.5(5) . . ?
N7 C113 Y3 46.9(2) . . ?
C114 C113 Y3 119.5(3) . . ?
C115 C113 Y3 130.0(4) . . ?
N7 C116 C117 110.9(4) . . ?
N7 C116 C118 112.0(5) . . ?
C117 C116 C118 110.1(5) . . ?
N8 C119 C121 115.4(5) . . ?
N8 C119 C120 117.0(5) . . ?
C121 C119 C120 109.0(5) . . ?
N8 C119 Y4 44.9(2) . . ?
C121 C119 Y4 118.8(4) . . ?
C120 C119 Y4 132.1(4) . . ?
N8 C122 C123 110.1(4) . . ?
N8 C122 C124 114.9(5) . . ?
C123 C122 C124 107.9(5) . . ?
O4 C125 C126 104.9(5) . . ?
O4 C125 C12A 103.7(8) . . ?
C127 C126 C125 101.8(6) . . ?
C127 C12A C125 104.0(12) . . ?
C12A C127 C128 108.4(9) . . ?
C128 C127 C126 102.2(6) . . ?
O4 C128 C127 105.9(5) . . ?
C130 C129 O3 108.6(10) . . ?
O3 C129 C13A 103.6(5) . . ?
C129 C130 C131 107.2(14) . . ?
C131 C13A C129 103.2(6) . . ?
C13A C131 C132 105.0(5) . . ?
C132 C131 C130 102.8(9) . . ?
O3 C132 C131 106.8(4) . . ?
N9 C201 C203 113.3(5) . . ?
N9 C201 C202 114.8(4) . . ?
C203 C201 C202 110.7(5) . . ?
N9 C201 Y5 47.0(2) . . ?
C203 C201 Y5 119.9(4) . . ?
C202 C201 Y5 129.2(4) . . ?
N9 C204 C205 111.7(4) . . ?
N9 C204 C206 111.9(4) . . ?
C205 C204 C206 110.8(4) . . ?
N10 C207 C208 116.0(5) . . ?
N10 C207 C209 114.2(5) . . ?
C208 C207 C209 110.0(5) . . ?
N10 C207 Y5 43.8(2) . . ?
C208 C207 Y5 123.7(4) . . ?
C209 C207 Y5 126.3(4) . . ?
N10 C210 C21A 110.3(6) . . ?
N10 C210 C211 112.6(16) . . ?
N10 C210 C21B 111.9(6) . . ?
C21A C210 C21B 109.9(7) . . ?
N10 C210 C212 104.4(12) . . ?
C211 C210 C212 108(2) . . ?
N11 C213 C215 114.1(5) . . ?
N11 C213 C214 114.8(4) . . ?
C215 C213 C214 109.5(5) . . ?
N11 C213 Y6 46.5(2) . . ?
C215 C213 Y6 124.7(4) . . ?
C214 C213 Y6 125.7(4) . . ?
N11 C216 C217 110.5(5) . . ?
N11 C216 C218 112.3(4) . . ?
C217 C216 C218 109.8(5) . . ?
N12 C219 C220 116.7(5) . . ?
N12 C219 C221 113.7(5) . . ?
C220 C219 C221 109.9(5) . . ?
N12 C219 Y6 44.8(2) . . ?
C220 C219 Y6 131.4(4) . . ?
C221 C219 Y6 118.6(4) . . ?
N12 C222 C224 109.8(4) . . ?
N12 C222 C223 114.6(5) . . ?
C224 C222 C223 107.6(5) . . ?
O50 C225 C226 106.0(4) . . ?
C225 C226 C227 103.7(5) . . ?
C226 C227 C228 101.5(5) . . ?
O50 C228 C227 104.5(4) . . ?
O6 C229 C230 105.9(5) . . ?
C231 C230 C229 105.2(6) . . ?
C230 C231 C232 108.9(6) . . ?
O6 C232 C231 104.0(5) . . ?
N13 C301 C302 114.3(5) . . ?
N13 C301 C303 109.0(5) . . ?
C302 C301 C303 109.0(6) . . ?
N13 C304 C306 115.2(5) . . ?
N13 C304 C305 114.0(5) . . ?
C306 C304 C305 109.9(5) . . ?
N13 C304 Y7 43.3(2) . . ?
C306 C304 Y7 130.1(4) . . ?
C305 C304 Y7 119.9(4) . . ?
N14 C307 C309 113.6(5) . . ?
N14 C307 C308 114.6(5) . . ?
C309 C307 C308 111.4(5) . . ?
N14 C307 Y8 46.9(2) . . ?
C309 C307 Y8 120.4(4) . . ?
C308 C307 Y8 128.1(4) . . ?
N14 C310 C311 111.4(5) . . ?
N14 C310 C312 112.2(5) . . ?
C311 C310 C312 110.8(5) . . ?
N15 C313 C314 111.1(5) . . ?
N15 C313 C315 112.0(4) . . ?
C314 C313 C315 110.1(5) . . ?
N15 C316 C317 113.7(5) . . ?
N15 C316 C318 112.3(5) . . ?
C317 C316 C318 111.5(5) . . ?
N15 C316 Y7 46.4(2) . . ?
C317 C316 Y7 124.5(4) . . ?
C318 C316 Y7 123.9(4) . . ?
N16 C319 C320 114.5(5) . . ?
N16 C319 C321 115.9(5) . . ?
C320 C319 C321 111.0(5) . . ?
N16 C319 Y8 44.1(2) . . ?
C320 C319 Y8 126.1(4) . . ?
C321 C319 Y8 122.9(4) . . ?
N16 C322 C324 112.1(12) . . ?
N16 C322 C323 112.7(6) . . ?
C324 C322 C323 128.0(13) . . ?
N16 C322 C32A 110.2(6) . . ?
C323 C322 C32A 101.7(7) . . ?
O7 C325 C326 107.3(5) . . ?
C32B C326 C325 105.9(7) . . ?
C327 C326 C325 104.4(6) . . ?
C326 C327 C328 101.7(8) . . ?
C326 C32B C328 106.1(10) . . ?
O7 C328 C32B 104.2(7) . . ?
O7 C328 C327 104.7(6) . . ?
O8 C329 C330 104.5(4) . . ?
C329 C330 C331 103.5(5) . . ?
C330 C331 C332 105.7(5) . . ?
O8 C332 C331 106.6(4) . . ?
N17 C401 C402 114.4(5) . . ?
N17 C401 C403 114.5(5) . . ?
C402 C401 C403 109.9(5) . . ?
N17 C401 Y9 43.7(3) . . ?
C402 C401 Y9 130.2(4) . . ?
C403 C401 Y9 119.9(4) . . ?
N17 C404 C405 108.2(10) . . ?
N17 C404 C40A 110.9(10) . . ?
N17 C404 C406 111.5(6) . . ?
C405 C404 C406 119.6(15) . . ?
C40A C404 C406 100.2(15) . . ?
N18 C407 C409 112.7(5) . . ?
N18 C407 C408 114.0(5) . . ?
C409 C407 C408 111.9(5) . . ?
N18 C407 Y10 44.0(2) . . ?
C409 C407 Y10 128.3(4) . . ?
C408 C407 Y10 119.8(4) . . ?
N18 C410 C412 110.5(5) . . ?
N18 C410 C411 111.7(5) . . ?
C412 C410 C411 110.5(5) . . ?
N19 C413 C414 111.2(5) . . ?
N19 C413 C415 111.3(5) . . ?
C414 C413 C415 111.2(6) . . ?
N19 C416 C417 115.2(6) . . ?
N19 C416 C418 112.4(5) . . ?
C417 C416 C418 110.9(5) . . ?
N19 C416 Y9 47.3(2) . . ?
C417 C416 Y9 126.5(4) . . ?
C418 C416 Y9 122.5(4) . . ?
N20 C419 C420 114.7(5) . . ?
N20 C419 C421 109.5(5) . . ?
C420 C419 C421 110.4(5) . . ?
N20 C422 C424 111.6(6) . . ?
N20 C422 C423 113.9(6) . . ?
C424 C422 C423 114.4(6) . . ?
N20 C422 Y10 47.6(2) . . ?
C424 C422 Y10 120.1(5) . . ?
C423 C422 Y10 125.5(5) . . ?
O9 C425 C426 107.7(5) . . ?
C427 C426 C425 105.7(6) . . ?
C425 C426 C42A 102.3(7) . . ?
C426 C427 C428 103.9(8) . . ?
C428 C42A C426 107.1(10) . . ?
C42A C428 O9 107.7(7) . . ?
O9 C428 C427 102.7(6) . . ?
O5 C429 C430 105.8(4) . . ?
C431 C430 C429 101.8(5) . . ?
C430 C431 C432 103.1(5) . . ?
O5 C432 C431 104.6(5) . . ?
N21 C501 C503 114.8(7) . . ?
N21 C501 C502 112.5(7) . . ?
C503 C501 C502 112.0(7) . . ?
N21 C501 Y11 43.3(3) . . ?
C503 C501 Y11 118.7(5) . . ?
C502 C501 Y11 129.3(5) . . ?
C505 C504 N21 121.8(9) . . ?
C505 C504 C506 75.6(16) . . ?
N21 C504 C506 111.6(8) . . ?
N21 C504 C50A 104.2(10) . . ?
N21 C504 C50B 103.9(7) . . ?
C50A C504 C50B 140.2(15) . . ?
N22 C507 C509 110.7(6) . . ?
N22 C507 C508 114.1(6) . . ?
C509 C507 C508 111.1(7) . . ?
N22 C510 C512 115.4(5) . . ?
N22 C510 C511 113.0(5) . . ?
C512 C510 C511 111.6(5) . . ?
N22 C510 Y12 43.2(2) . . ?
C512 C510 Y12 119.3(4) . . ?
C511 C510 Y12 129.1(4) . . ?
N23 C513 C515 111.5(5) . . ?
N23 C513 C514 113.2(5) . . ?
C515 C513 C514 110.7(5) . . ?
N23 C516 C518 114.0(5) . . ?
N23 C516 C517 114.0(6) . . ?
C518 C516 C517 110.8(6) . . ?
N23 C516 Y11 47.6(2) . . ?
C518 C516 Y11 123.9(4) . . ?
C517 C516 Y11 125.1(5) . . ?
N24 C519 C521 113.9(6) . . ?
N24 C519 C520 113.2(6) . . ?
C521 C519 C520 111.6(6) . . ?
N24 C519 Y12 46.1(3) . . ?
C521 C519 Y12 125.6(5) . . ?
C520 C519 Y12 122.8(5) . . ?
N24 C522 C524 111.3(5) . . ?
N24 C522 C523 113.1(5) . . ?
C524 C522 C523 109.8(5) . . ?
O11 C525 C526 106.4(5) . . ?
C527 C526 C525 102.6(6) . . ?
C528 C527 C526 110.0(6) . . ?
C527 C528 O11 108.0(6) . . ?
O12 C529 C530 105.9(5) . . ?
C529 C530 C531 101.8(5) . . ?
C530 C531 C532 102.9(5) . . ?
O12 C532 C531 103.7(5) . . ?
Y2 Cl1 Y1 100.49(4) . . ?
Y1 Cl2 Y2 100.20(4) . . ?
Y4 Cl3 Y3 100.72(5) . . ?
Y3 Cl4 Y4 100.91(5) . . ?
Y6 Cl5 Y5 100.63(4) . . ?
Y5 Cl6 Y6 100.28(4) . . ?
Y7 Cl7 Y8 100.79(4) . . ?
Y8 Cl8 Y7 101.02(4) . . ?
Y9 Cl9 Y10 101.28(5) . . ?
Y10 Cl10 Y9 101.23(4) . . ?
Y11 Cl11 Y12 101.05(5) . . ?
Y12 Cl12 Y11 101.38(4) . . ?
C28 O1 C25 108.6(4) . . ?
C28 O1 Y1 118.7(3) . . ?
C25 O1 Y1 132.7(3) . . ?
C32 O2 C29 108.3(4) . . ?
C32 O2 Y2 135.3(3) . . ?
C29 O2 Y2 116.3(3) . . ?
C129 O3 C132 108.6(4) . . ?
C129 O3 Y3 117.4(3) . . ?
C132 O3 Y3 133.9(3) . . ?
C125 O4 C128 108.6(4) . . ?
C125 O4 Y4 117.1(3) . . ?
C128 O4 Y4 134.1(3) . . ?
C432 O5 C429 108.6(4) . . ?
C432 O5 Y10 116.9(3) . . ?
C429 O5 Y10 133.5(3) . . ?
C232 O6 C229 109.0(4) . . ?
C232 O6 Y6 117.2(3) . . ?
C229 O6 Y6 133.6(3) . . ?
C328 O7 C325 108.0(4) . . ?
C328 O7 Y7 119.4(3) . . ?
C325 O7 Y7 132.5(3) . . ?
C329 O8 C332 107.0(4) . . ?
C329 O8 Y8 136.1(3) . . ?
C332 O8 Y8 116.7(3) . . ?
C428 O9 C425 108.2(4) . . ?
C428 O9 Y9 117.0(3) . . ?
C425 O9 Y9 134.6(3) . . ?
C528 O11 C525 107.4(4) . . ?
C528 O11 Y11 116.7(4) . . ?
C525 O11 Y11 135.6(3) . . ?
C532 O12 C529 109.3(4) . . ?
C532 O12 Y12 116.9(3) . . ?
C529 O12 Y12 133.4(3) . . ?
C228 O50 C225 109.3(4) . . ?
C228 O50 Y5 116.7(3) . . ?
C225 O50 Y5 133.7(3) . . ?
N3 Y1 N1 115.24(17) . . ?
N3 Y1 O1 91.95(15) . . ?
N1 Y1 O1 96.66(15) . . ?
N3 Y1 Cl2 124.95(13) . . ?
N1 Y1 Cl2 119.65(13) . . ?
O1 Y1 Cl2 78.37(9) . . ?
N3 Y1 Cl1 94.99(13) . . ?
N1 Y1 Cl1 100.51(12) . . ?
O1 Y1 Cl1 156.57(9) . . ?
Cl2 Y1 Cl1 79.32(4) . . ?
N3 Y1 C16 29.42(16) . . ?
N1 Y1 C16 144.55(17) . . ?
O1 Y1 C16 89.65(16) . . ?
Cl2 Y1 C16 95.80(12) . . ?
Cl1 Y1 C16 85.58(13) . . ?
N3 Y1 C1 100.17(17) . . ?
N1 Y1 C1 27.65(16) . . ?
O1 Y1 C1 121.75(14) . . ?
Cl2 Y1 C1 131.10(12) . . ?
Cl1 Y1 C1 78.95(11) . . ?
C16 Y1 C1 125.34(17) . . ?
N2 Y2 N4 120.13(17) . . ?
N2 Y2 O2 90.92(15) . . ?
N4 Y2 O2 92.57(15) . . ?
N2 Y2 Cl1 121.48(12) . . ?
N4 Y2 Cl1 118.22(13) . . ?
O2 Y2 Cl1 82.35(9) . . ?
N2 Y2 Cl2 94.67(12) . . ?
N4 Y2 Cl2 99.51(13) . . ?
O2 Y2 Cl2 161.80(9) . . ?
Cl1 Y2 Cl2 79.95(4) . . ?
N2 Y2 C7 30.09(16) . . ?
N4 Y2 C7 148.02(17) . . ?
O2 Y2 C7 80.53(15) . . ?
Cl1 Y2 C7 91.96(12) . . ?
Cl2 Y2 C7 95.80(12) . . ?
N2 Y2 C19 94.28(17) . . ?
N4 Y2 C19 27.95(16) . . ?
O2 Y2 C19 104.65(14) . . ?
Cl1 Y2 C19 143.73(12) . . ?
Cl2 Y2 C19 92.22(11) . . ?
C7 Y2 C19 124.18(17) . . ?
N5 Y3 N7 119.72(17) . . ?
N5 Y3 O3 92.79(15) . . ?
N7 Y3 O3 91.10(15) . . ?
N5 Y3 Cl4 118.62(12) . . ?
N7 Y3 Cl4 121.47(13) . . ?
O3 Y3 Cl4 81.81(9) . . ?
N5 Y3 Cl3 98.71(12) . . ?
N7 Y3 Cl3 96.31(12) . . ?
O3 Y3 Cl3 160.88(9) . . ?
Cl4 Y3 Cl3 79.28(4) . . ?
N5 Y3 C113 147.71(16) . . ?
N7 Y3 C113 29.88(16) . . ?
O3 Y3 C113 81.14(14) . . ?
Cl4 Y3 C113 92.05(12) . . ?
Cl3 Y3 C113 96.66(11) . . ?
N5 Y3 C101 28.37(17) . . ?
N7 Y3 C101 93.93(17) . . ?
O3 Y3 C101 106.23(14) . . ?
Cl4 Y3 C101 143.90(13) . . ?
Cl3 Y3 C101 90.86(12) . . ?
C113 Y3 C101 123.74(17) . . ?
N6 Y4 N8 115.78(17) . . ?
N6 Y4 O4 90.31(15) . . ?
N8 Y4 O4 95.55(15) . . ?
N6 Y4 Cl3 126.11(12) . . ?
N8 Y4 Cl3 117.88(12) . . ?
O4 Y4 Cl3 80.10(9) . . ?
N6 Y4 Cl4 94.16(12) . . ?
N8 Y4 Cl4 103.06(12) . . ?
O4 Y4 Cl4 156.61(9) . . ?
Cl3 Y4 Cl4 78.74(4) . . ?
N6 Y4 C110 29.54(16) . . ?
N8 Y4 C110 145.06(16) . . ?
O4 Y4 C110 84.13(15) . . ?
Cl3 Y4 C110 96.57(12) . . ?
Cl4 Y4 C110 88.51(12) . . ?
N6 Y4 C119 98.95(17) . . ?
N8 Y4 C119 28.40(16) . . ?
O4 Y4 C119 119.95(15) . . ?
Cl3 Y4 C119 131.74(12) . . ?
Cl4 Y4 C119 82.01(12) . . ?
C110 Y4 C119 126.79(16) . . ?
N9 Y5 N10 119.37(16) . . ?
N9 Y5 O50 91.52(14) . . ?
N10 Y5 O50 92.61(15) . . ?
N9 Y5 Cl6 120.82(12) . . ?
N10 Y5 Cl6 119.55(12) . . ?
O50 Y5 Cl6 80.90(9) . . ?
N9 Y5 Cl5 96.83(12) . . ?
N10 Y5 Cl5 98.59(12) . . ?
O50 Y5 Cl5 160.42(9) . . ?
Cl6 Y5 Cl5 79.61(4) . . ?
N9 Y5 C201 29.94(15) . . ?
N10 Y5 C201 147.31(16) . . ?
O50 Y5 C201 81.25(14) . . ?
Cl6 Y5 C201 91.33(11) . . ?
Cl5 Y5 C201 97.32(11) . . ?
N9 Y5 C207 93.62(16) . . ?
N10 Y5 C207 28.02(16) . . ?
O50 Y5 C207 105.35(14) . . ?
Cl6 Y5 C207 145.12(13) . . ?
Cl5 Y5 C207 91.81(12) . . ?
C201 Y5 C207 123.42(16) . . ?
N11 Y6 N12 116.61(16) . . ?
N11 Y6 O6 90.36(15) . . ?
N12 Y6 O6 95.53(14) . . ?
N11 Y6 Cl5 126.12(12) . . ?
N12 Y6 Cl5 116.98(12) . . ?
O6 Y6 Cl5 79.61(9) . . ?
N11 Y6 Cl6 93.73(12) . . ?
N12 Y6 Cl6 103.31(12) . . ?
O6 Y6 Cl6 156.38(9) . . ?
Cl5 Y6 Cl6 79.21(4) . . ?
N11 Y6 C213 29.55(15) . . ?
N12 Y6 C213 145.67(16) . . ?
O6 Y6 C213 83.03(14) . . ?
Cl5 Y6 C213 96.59(11) . . ?
Cl6 Y6 C213 89.14(11) . . ?
N11 Y6 C219 99.37(16) . . ?
N12 Y6 C219 28.41(15) . . ?
O6 Y6 C219 119.73(14) . . ?
Cl5 Y6 C219 131.58(12) . . ?
Cl6 Y6 C219 82.53(12) . . ?
C213 Y6 C219 127.66(16) . . ?
N15 Y7 N13 114.53(17) . . ?
N15 Y7 O7 92.92(15) . . ?
N13 Y7 O7 96.81(15) . . ?
N15 Y7 Cl7 126.52(12) . . ?
N13 Y7 Cl7 118.86(13) . . ?
O7 Y7 Cl7 78.21(9) . . ?
N15 Y7 Cl8 95.47(13) . . ?
N13 Y7 Cl8 100.25(12) . . ?
O7 Y7 Cl8 155.77(9) . . ?
Cl7 Y7 Cl8 78.53(4) . . ?
N15 Y7 C316 29.95(16) . . ?
N13 Y7 C316 144.41(17) . . ?
O7 Y7 C316 89.77(15) . . ?
Cl7 Y7 C316 96.74(11) . . ?
Cl8 Y7 C316 86.30(12) . . ?
N15 Y7 C304 99.39(16) . . ?
N13 Y7 C304 27.97(16) . . ?
O7 Y7 C304 122.42(15) . . ?
Cl7 Y7 C304 130.02(12) . . ?
Cl8 Y7 C304 78.50(11) . . ?
C316 Y7 C304 125.19(16) . . ?
N14 Y8 N16 120.91(17) . . ?
N14 Y8 O8 90.68(15) . . ?
N16 Y8 O8 91.99(15) . . ?
N14 Y8 Cl8 121.41(12) . . ?
N16 Y8 Cl8 117.56(13) . . ?
O8 Y8 Cl8 83.91(10) . . ?
N14 Y8 Cl7 94.71(12) . . ?
N16 Y8 Cl7 98.89(12) . . ?
O8 Y8 Cl7 163.10(9) . . ?
Cl8 Y8 Cl7 79.61(4) . . ?
N14 Y8 C307 29.93(16) . . ?
N16 Y8 C307 148.46(17) . . ?
O8 Y8 C307 80.43(15) . . ?
Cl8 Y8 C307 92.21(12) . . ?
Cl7 Y8 C307 96.43(12) . . ?
N14 Y8 C319 94.86(17) . . ?
N16 Y8 C319 28.11(16) . . ?
O8 Y8 C319 103.84(15) . . ?
Cl8 Y8 C319 143.08(12) . . ?
Cl7 Y8 C319 91.67(12) . . ?
C307 Y8 C319 124.54(16) . . ?
N19 Y9 N17 117.41(18) . . ?
N19 Y9 O9 92.52(15) . . ?
N17 Y9 O9 93.70(16) . . ?
N19 Y9 Cl9 124.72(13) . . ?
N17 Y9 Cl9 117.61(13) . . ?
O9 Y9 Cl9 79.15(9) . . ?
N19 Y9 Cl10 94.99(12) . . ?
N17 Y9 Cl10 101.99(13) . . ?
O9 Y9 Cl10 157.00(9) . . ?
Cl9 Y9 Cl10 78.70(4) . . ?
N19 Y9 C416 30.36(17) . . ?
N17 Y9 C416 147.10(18) . . ?
O9 Y9 C416 84.60(16) . . ?
Cl9 Y9 C416 94.40(13) . . ?
Cl10 Y9 C416 90.98(13) . . ?
N19 Y9 C401 92.16(18) . . ?
N17 Y9 C401 27.81(18) . . ?
O9 Y9 C401 107.51(15) . . ?
Cl9 Y9 C401 142.67(13) . . ?
Cl10 Y9 C401 93.92(12) . . ?
C416 Y9 C401 122.49(18) . . ?
N18 Y10 N20 116.96(17) . . ?
N18 Y10 O5 93.57(15) . . ?
N20 Y10 O5 92.71(16) . . ?
N18 Y10 Cl10 117.44(12) . . ?
N20 Y10 Cl10 125.34(12) . . ?
O5 Y10 Cl10 79.05(9) . . ?
N18 Y10 Cl9 101.20(12) . . ?
N20 Y10 Cl9 96.04(13) . . ?
O5 Y10 Cl9 157.07(9) . . ?
Cl10 Y10 Cl9 78.59(4) . . ?
N18 Y10 C422 146.69(17) . . ?
N20 Y10 C422 29.74(16) . . ?
O5 Y10 C422 89.22(17) . . ?
Cl10 Y10 C422 95.69(13) . . ?
Cl9 Y10 C422 87.96(14) . . ?
N18 Y10 C407 28.79(16) . . ?
N20 Y10 C407 91.73(16) . . ?
O5 Y10 C407 109.73(14) . . ?
Cl10 Y10 C407 142.12(12) . . ?
Cl9 Y10 C407 91.19(11) . . ?
C422 Y10 C407 120.55(17) . . ?
N23 Y11 N21 116.57(17) . . ?
N23 Y11 O11 93.08(16) . . ?
N21 Y11 O11 94.20(16) . . ?
N23 Y11 Cl11 123.84(13) . . ?
N21 Y11 Cl11 119.37(13) . . ?
O11 Y11 Cl11 78.56(10) . . ?
N23 Y11 Cl12 95.03(12) . . ?
N21 Y11 Cl12 101.81(13) . . ?
O11 Y11 Cl12 156.44(10) . . ?
Cl11 Y11 Cl12 78.55(4) . . ?
N23 Y11 C516 30.28(17) . . ?
N21 Y11 C516 146.65(18) . . ?
O11 Y11 C516 86.91(17) . . ?
Cl11 Y11 C516 93.56(13) . . ?
Cl12 Y11 C516 89.03(14) . . ?
N23 Y11 C501 93.27(19) . . ?
N21 Y11 C501 27.65(18) . . ?
O11 Y11 C501 111.55(18) . . ?
Cl11 Y11 C501 141.69(14) . . ?
Cl12 Y11 C501 90.05(15) . . ?
C516 Y11 C501 122.99(18) . . ?
N22 Y12 N24 118.20(18) . . ?
N22 Y12 O12 93.12(16) . . ?
N24 Y12 O12 90.82(15) . . ?
N22 Y12 Cl12 117.09(14) . . ?
N24 Y12 Cl12 124.35(12) . . ?
O12 Y12 Cl12 80.39(9) . . ?
N22 Y12 Cl11 99.48(13) . . ?
N24 Y12 Cl11 97.75(12) . . ?
O12 Y12 Cl11 159.07(9) . . ?
Cl12 Y12 Cl11 79.00(4) . . ?
N22 Y12 C519 146.25(19) . . ?
N24 Y12 C519 29.24(17) . . ?
O12 Y12 C519 82.44(18) . . ?
Cl12 Y12 C519 95.24(13) . . ?
Cl11 Y12 C519 95.79(15) . . ?
N22 Y12 C510 27.84(17) . . ?
N24 Y12 C510 95.07(17) . . ?
O12 Y12 C510 110.14(15) . . ?
Cl12 Y12 C510 139.63(13) . . ?
Cl11 Y12 C510 88.17(12) . . ?
C519 Y12 C510 124.26(18) . . ?
C1 N1 C4 114.1(4) . . ?
C1 N1 Y1 109.0(3) . . ?
C4 N1 Y1 136.5(4) . . ?
C10 N2 C7 114.0(4) . . ?
C10 N2 Y2 142.8(4) . . ?
C7 N2 Y2 102.9(3) . . ?
C16 N3 C13 114.4(5) . . ?
C16 N3 Y1 104.2(3) . . ?
C13 N3 Y1 140.5(4) . . ?
C22 N4 C19 117.0(4) . . ?
C22 N4 Y2 134.6(4) . . ?
C19 N4 Y2 108.2(3) . . ?
C104 N5 C101 116.0(5) . . ?
C104 N5 Y3 135.9(4) . . ?
C101 N5 Y3 107.6(3) . . ?
C107 N6 C110 113.4(4) . . ?
C107 N6 Y4 140.8(4) . . ?
C110 N6 Y4 104.9(3) . . ?
C116 N7 C113 113.5(4) . . ?
C116 N7 Y3 142.6(4) . . ?
C113 N7 Y3 103.2(3) . . ?
C122 N8 C119 115.6(4) . . ?
C122 N8 Y4 136.8(3) . . ?
C119 N8 Y4 106.7(3) . . ?
C204 N9 C201 113.9(4) . . ?
C204 N9 Y5 142.7(3) . . ?
C201 N9 Y5 103.0(3) . . ?
C210 N10 C207 114.7(4) . . ?
C210 N10 Y5 137.0(4) . . ?
C207 N10 Y5 108.2(3) . . ?
C213 N11 C216 114.8(4) . . ?
C213 N11 Y6 103.9(3) . . ?
C216 N11 Y6 140.6(4) . . ?
C222 N12 C219 116.4(4) . . ?
C222 N12 Y6 135.8(3) . . ?
C219 N12 Y6 106.7(3) . . ?
C301 N13 C304 114.9(4) . . ?
C301 N13 Y7 136.1(4) . . ?
C304 N13 Y7 108.7(3) . . ?
C310 N14 C307 114.2(4) . . ?
C310 N14 Y8 142.2(4) . . ?
C307 N14 Y8 103.2(3) . . ?
C313 N15 C316 114.8(4) . . ?
C313 N15 Y7 140.8(4) . . ?
C316 N15 Y7 103.7(3) . . ?
C322 N16 C319 116.3(4) . . ?
C322 N16 Y8 135.7(4) . . ?
C319 N16 Y8 107.7(3) . . ?
C404 N17 C401 116.0(5) . . ?
C404 N17 Y9 135.2(4) . . ?
C401 N17 Y9 108.5(4) . . ?
C410 N18 C407 115.3(4) . . ?
C410 N18 Y10 137.3(4) . . ?
C407 N18 Y10 107.2(3) . . ?
C416 N19 C413 112.9(5) . . ?
C416 N19 Y9 102.4(3) . . ?
C413 N19 Y9 143.8(4) . . ?
C422 N20 C419 112.0(4) . . ?
C422 N20 Y10 102.7(3) . . ?
C419 N20 Y10 145.0(4) . . ?
C504 N21 C501 114.1(5) . . ?
C504 N21 Y11 136.5(4) . . ?
C501 N21 Y11 109.0(4) . . ?
C510 N22 C507 115.8(5) . . ?
C510 N22 Y12 108.9(4) . . ?
C507 N22 Y12 134.9(4) . . ?
C513 N23 C516 113.7(5) . . ?
C513 N23 Y11 143.3(4) . . ?
C516 N23 Y11 102.1(3) . . ?
C522 N24 C519 112.6(5) . . ?
C522 N24 Y12 142.5(4) . . ?
C519 N24 Y12 104.6(3) . . ?

_refine_diff_density_max         1.241
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_tstest2_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1471671'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H50 N3 O Sc'
_chemical_formula_weight         417.61

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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.7101(4)
_cell_length_b                   9.6679(2)
_cell_length_c                   17.0078(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.2110(10)
_cell_angle_gamma                90
_cell_volume                     2612.63(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9853
_cell_measurement_theta_min      2.563
_cell_measurement_theta_max      28.44

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.248
_exptl_absorpt_coefficient_mu    0.296
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8918
_exptl_absorpt_correction_T_max  0.9488
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Smart APEX II '
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43967
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.397
_diffrn_reflns_theta_max         28.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6592
_reflns_number_gt                5962
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+0.9661P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6592
_refine_ls_number_parameters     308
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0797
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.70733(7) 0.55896(11) 0.56321(7) 0.0217(2) Uani 1 1 d . . . . .
C2 C 0.69814(9) 0.46602(14) 0.63121(8) 0.0329(3) Uani 1 1 d . . . . .
H2A H 0.6672 0.3821 0.6025 0.049 Uiso 1 1 calc R U . . .
H2B H 0.6673 0.5157 0.6582 0.049 Uiso 1 1 calc R U . . .
H2C H 0.7541 0.4407 0.6765 0.049 Uiso 1 1 calc R U . . .
C3 C 0.62106(7) 0.59682(14) 0.49036(9) 0.0319(3) Uani 1 1 d . . . . .
H3A H 0.6278 0.6654 0.4515 0.048 Uiso 1 1 calc R U . . .
H3B H 0.5860 0.6356 0.5162 0.048 Uiso 1 1 calc R U . . .
H3C H 0.5941 0.5137 0.4566 0.048 Uiso 1 1 calc R U . . .
C4 C 0.84267(6) 0.56340(11) 0.55573(6) 0.01793(19) Uani 1 1 d . . . . .
C5 C 0.83616(7) 0.71110(12) 0.52082(7) 0.0256(2) Uani 1 1 d . . . . .
H5A H 0.8079 0.7097 0.4566 0.038 Uiso 1 1 calc R U . . .
H5B H 0.8927 0.7501 0.5409 0.038 Uiso 1 1 calc R U . . .
H5C H 0.8037 0.7680 0.5426 0.038 Uiso 1 1 calc R U . . .
C6 C 0.89729(7) 0.56273(13) 0.65538(7) 0.0269(2) Uani 1 1 d . . . . .
H6A H 0.8705 0.6196 0.6836 0.040 Uiso 1 1 calc R U . . .
H6B H 0.9530 0.6005 0.6687 0.040 Uiso 1 1 calc R U . . .
H6C H 0.9032 0.4677 0.6773 0.040 Uiso 1 1 calc R U . . .
C7 C 0.91251(7) 0.15965(12) 0.55080(7) 0.0240(2) Uani 1 1 d . . . . .
C8 C 0.87818(8) 0.13337(15) 0.61773(7) 0.0328(3) Uani 1 1 d . . . . .
H8A H 0.8566 0.2201 0.6298 0.049 Uiso 1 1 calc R U . . .
H8B H 0.9234 0.0979 0.6721 0.049 Uiso 1 1 calc R U . . .
H8C H 0.8326 0.0653 0.5941 0.049 Uiso 1 1 calc R U . . .
C9 C 0.99074(7) 0.25269(15) 0.59140(8) 0.0323(3) Uani 1 1 d . . . . .
H9A H 1.0126 0.2689 0.5484 0.048 Uiso 1 1 calc R U . . .
H9B H 1.0340 0.2072 0.6432 0.048 Uiso 1 1 calc R U . . .
H9C H 0.9755 0.3413 0.6085 0.048 Uiso 1 1 calc R U . . .
C10 C 0.84208(6) 0.15311(10) 0.38892(7) 0.01826(19) Uani 1 1 d . . . . .
C11 C 0.92206(7) 0.17592(13) 0.37640(8) 0.0267(2) Uani 1 1 d . . . . .
H11A H 0.9378 0.2739 0.3852 0.040 Uiso 1 1 calc R U . . .
H11B H 0.9113 0.1484 0.3169 0.040 Uiso 1 1 calc R U . . .
H11C H 0.9681 0.1200 0.4191 0.040 Uiso 1 1 calc R U . . .
C12 C 0.81944(8) -0.00110(11) 0.37760(7) 0.0254(2) Uani 1 1 d . . . . .
H12A H 0.8611 -0.0529 0.4274 0.038 Uiso 1 1 calc R U . . .
H12B H 0.8192 -0.0348 0.3232 0.038 Uiso 1 1 calc R U . . .
H12C H 0.7635 -0.0141 0.3750 0.038 Uiso 1 1 calc R U . . .
C13 C 0.63205(6) 0.15969(11) 0.46958(6) 0.01802(19) Uani 1 1 d . . . . .
C14 C 0.64270(7) 0.00342(11) 0.46159(7) 0.0252(2) Uani 1 1 d . . . . .
H14A H 0.5951 -0.0318 0.4090 0.038 Uiso 1 1 calc R U . . .
H14B H 0.6445 -0.0436 0.5134 0.038 Uiso 1 1 calc R U . . .
H14C H 0.6952 -0.0140 0.4572 0.038 Uiso 1 1 calc R U . . .
C15 C 0.55567(7) 0.18546(13) 0.48772(7) 0.0251(2) Uani 1 1 d . . . . .
H15A H 0.5494 0.2850 0.4940 0.038 Uiso 1 1 calc R U . . .
H15B H 0.5640 0.1382 0.5419 0.038 Uiso 1 1 calc R U . . .
H15C H 0.5048 0.1497 0.4388 0.038 Uiso 1 1 calc R U . . .
C16 C 0.55879(6) 0.21816(11) 0.31221(6) 0.01900(19) Uani 1 1 d . . . . .
C17 C 0.58607(7) 0.20076(14) 0.23941(7) 0.0299(3) Uani 1 1 d . . . . .
H17A H 0.6160 0.2840 0.2359 0.045 Uiso 1 1 calc R U . . .
H17B H 0.5363 0.1867 0.1834 0.045 Uiso 1 1 calc R U . . .
H17C H 0.6234 0.1204 0.2521 0.045 Uiso 1 1 calc R U . . .
C18 C 0.49351(7) 0.33433(12) 0.28916(8) 0.0260(2) Uani 1 1 d . . . . .
H18A H 0.4743 0.3412 0.3350 0.039 Uiso 1 1 calc R U . . .
H18B H 0.4454 0.3138 0.2329 0.039 Uiso 1 1 calc R U . . .
H18C H 0.5190 0.4222 0.2849 0.039 Uiso 1 1 calc R U . . .
C22 C 0.67704(7) 0.57777(12) 0.28941(8) 0.0256(2) Uani 1 1 d . . . . .
H22A H 0.6680 0.6297 0.3347 0.031 Uiso 0.395(10) 1 calc R U P A 1
H22B H 0.6230 0.5358 0.2482 0.031 Uiso 0.395(10) 1 calc R U P A 1
H22C H 0.6846 0.6536 0.3313 0.031 Uiso 0.605(10) 1 calc R U P A 2
H22D H 0.6198 0.5388 0.2693 0.031 Uiso 0.605(10) 1 calc R U P A 2
N1 N 0.76055(5) 0.49541(9) 0.52726(5) 0.01544(16) Uani 1 1 d . . . . .
N2 N 0.84588(5) 0.21491(9) 0.46958(5) 0.01721(17) Uani 1 1 d . . . . .
N3 N 0.63215(5) 0.24083(9) 0.39640(5) 0.01562(16) Uani 1 1 d . . . . .
O1 O 0.74095(4) 0.47073(8) 0.32996(5) 0.01862(15) Uani 1 1 d . . . . .
Sc1 Sc 0.74457(2) 0.34292(2) 0.43875(2) 0.01127(6) Uani 1 1 d . . . . .
C19 C 0.8121(6) 0.4926(11) 0.3092(5) 0.0175(11) Uani 0.395(10) 1 d . U P A 1
H19A H 0.8179 0.4139 0.2750 0.021 Uiso 0.395(10) 1 calc R U P A 1
H19B H 0.8652 0.5031 0.3634 0.021 Uiso 0.395(10) 1 calc R U P A 1
C20 C 0.7911(4) 0.6240(6) 0.2557(5) 0.0235(10) Uani 0.395(10) 1 d . U P A 1
H20A H 0.8337 0.6960 0.2869 0.028 Uiso 0.395(10) 1 calc R U P A 1
H20B H 0.7914 0.6065 0.1984 0.028 Uiso 0.395(10) 1 calc R U P A 1
C21 C 0.7092(4) 0.6702(6) 0.2424(5) 0.0291(10) Uani 0.395(10) 1 d . U P A 1
H21A H 0.6703 0.6698 0.1791 0.035 Uiso 0.395(10) 1 calc R U P A 1
H21B H 0.7129 0.7660 0.2644 0.035 Uiso 0.395(10) 1 calc R U P A 1
C19A C 0.8003(5) 0.4812(9) 0.2920(4) 0.0329(12) Uani 0.605(10) 1 d . U P A 2
H19C H 0.7989 0.3956 0.2594 0.040 Uiso 0.605(10) 1 calc R U P A 2
H19D H 0.8582 0.4940 0.3389 0.040 Uiso 0.605(10) 1 calc R U P A 2
C20A C 0.7755(3) 0.6003(6) 0.2326(3) 0.0343(9) Uani 0.605(10) 1 d . U P A 2
H20C H 0.8116 0.6811 0.2610 0.041 Uiso 0.605(10) 1 calc R U P A 2
H20D H 0.7805 0.5783 0.1783 0.041 Uiso 0.605(10) 1 calc R U P A 2
C21A C 0.6903(2) 0.6290(5) 0.2133(2) 0.0294(7) Uani 0.605(10) 1 d . U P A 2
H21C H 0.6517 0.5811 0.1588 0.035 Uiso 0.605(10) 1 calc R U P A 2
H21D H 0.6793 0.7297 0.2053 0.035 Uiso 0.605(10) 1 calc R U P A 2
H16 H 0.5306(8) 0.1293(14) 0.3134(8) 0.022(3) Uiso 1 1 d . . . . .
H13 H 0.6832(8) 0.1912(13) 0.5244(8) 0.017(3) Uiso 1 1 d . . . . .
H10 H 0.7946(7) 0.2007(13) 0.3382(8) 0.014(3) Uiso 1 1 d . . . . .
H7 H 0.9330(9) 0.0681(16) 0.5400(9) 0.029(4) Uiso 1 1 d . . . . .
H4 H 0.8736(7) 0.5087(13) 0.5300(8) 0.015(3) Uiso 1 1 d . . . . .
H1 H 0.7324(8) 0.6468(14) 0.5924(9) 0.024(3) Uiso 1 1 d . . . . .


_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
C1 N1 1.4660(12) . ?
C1 C3 1.5268(16) . ?
C1 C2 1.5289(16) . ?
C1 H1 0.985(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.4696(12) . ?
C4 C5 1.5311(15) . ?
C4 C6 1.5362(14) . ?
C4 H4 0.991(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.4649(12) . ?
C7 C8 1.5302(16) . ?
C7 C9 1.5363(17) . ?
C7 H7 1.004(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N2 1.4702(12) . ?
C10 C12 1.5338(15) . ?
C10 C11 1.5385(14) . ?
C10 H10 1.011(12) . ?
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 N3 1.4719(13) . ?
C13 C15 1.5349(14) . ?
C13 C14 1.5360(15) . ?
C13 H13 1.019(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.4639(12) . ?
C16 C17 1.5243(15) . ?
C16 C18 1.5334(15) . ?
C16 H16 0.998(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 O1 1.4623(12) . ?
C22 C21 1.471(4) . ?
C22 C21A 1.498(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
N1 Sc1 2.0354(8) . ?
N2 Sc1 2.0482(8) . ?
N3 Sc1 2.0470(8) . ?
O1 C19A 1.460(8) . ?
O1 C19 1.467(11) . ?
O1 Sc1 2.2022(7) . ?
C19 C20 1.510(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.438(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C19A C20A 1.466(9) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A C21A 1.422(5) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A H21C 0.9900 . ?
C21A H21D 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
N1 C1 C3 111.05(9) . . ?
N1 C1 C2 111.84(9) . . ?
C3 C1 C2 110.62(10) . . ?
N1 C1 H1 110.0(8) . . ?
C3 C1 H1 105.6(8) . . ?
C2 C1 H1 107.5(8) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 113.28(8) . . ?
N1 C4 C6 114.27(8) . . ?
C5 C4 C6 109.55(9) . . ?
N1 C4 H4 106.0(7) . . ?
C5 C4 H4 106.7(7) . . ?
C6 C4 H4 106.5(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 110.05(9) . . ?
N2 C7 C9 113.65(10) . . ?
C8 C7 C9 109.79(10) . . ?
N2 C7 H7 110.8(8) . . ?
C8 C7 H7 106.5(8) . . ?
C9 C7 H7 105.7(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C12 114.44(8) . . ?
N2 C10 C11 113.92(9) . . ?
C12 C10 C11 109.13(9) . . ?
N2 C10 H10 106.8(7) . . ?
C12 C10 H10 105.2(7) . . ?
C11 C10 H10 106.7(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C15 114.45(8) . . ?
N3 C13 C14 113.79(8) . . ?
C15 C13 C14 109.32(9) . . ?
N3 C13 H13 106.4(7) . . ?
C15 C13 H13 105.9(7) . . ?
C14 C13 H13 106.3(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 110.38(8) . . ?
N3 C16 C18 112.56(9) . . ?
C17 C16 C18 110.30(9) . . ?
N3 C16 H16 110.2(7) . . ?
C17 C16 H16 105.2(7) . . ?
C18 C16 H16 108.0(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C22 C21 106.33(18) . . ?
O1 C22 C21A 104.92(13) . . ?
O1 C22 H22A 110.5 . . ?
C21 C22 H22A 110.5 . . ?
O1 C22 H22B 110.5 . . ?
C21 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
O1 C22 H22C 110.8 . . ?
C21A C22 H22C 110.8 . . ?
O1 C22 H22D 110.8 . . ?
C21A C22 H22D 110.8 . . ?
H22C C22 H22D 108.8 . . ?
C1 N1 C4 113.59(8) . . ?
C1 N1 Sc1 134.99(6) . . ?
C4 N1 Sc1 111.21(6) . . ?
C7 N2 C10 114.67(8) . . ?
C7 N2 Sc1 135.35(7) . . ?
C10 N2 Sc1 109.44(6) . . ?
C16 N3 C13 114.54(8) . . ?
C16 N3 Sc1 136.18(6) . . ?
C13 N3 Sc1 108.89(6) . . ?
C19A O1 C22 107.5(3) . . ?
C22 O1 C19 110.7(4) . . ?
C19A O1 Sc1 130.6(3) . . ?
C22 O1 Sc1 121.50(6) . . ?
C19 O1 Sc1 125.0(4) . . ?
N1 Sc1 N3 113.92(3) . . ?
N1 Sc1 N2 115.37(3) . . ?
N3 Sc1 N2 113.87(4) . . ?
N1 Sc1 O1 99.09(3) . . ?
N3 Sc1 O1 108.18(3) . . ?
N2 Sc1 O1 104.55(3) . . ?
O1 C19 C20 104.9(7) . . ?
O1 C19 H19A 110.8 . . ?
C20 C19 H19A 110.8 . . ?
O1 C19 H19B 110.8 . . ?
C20 C19 H19B 110.8 . . ?
H19A C19 H19B 108.8 . . ?
C21 C20 C19 108.6(6) . . ?
C21 C20 H20A 110.0 . . ?
C19 C20 H20A 110.0 . . ?
C21 C20 H20B 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C20 C21 C22 109.4(4) . . ?
C20 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
O1 C19A C20A 107.7(5) . . ?
O1 C19A H19C 110.2 . . ?
C20A C19A H19C 110.2 . . ?
O1 C19A H19D 110.2 . . ?
C20A C19A H19D 110.2 . . ?
H19C C19A H19D 108.5 . . ?
C21A C20A C19A 106.1(4) . . ?
C21A C20A H20C 110.5 . . ?
C19A C20A H20C 110.5 . . ?
C21A C20A H20D 110.5 . . ?
C19A C20A H20D 110.5 . . ?
H20C C20A H20D 108.7 . . ?
C20A C21A C22 106.9(2) . . ?
C20A C21A H21C 110.3 . . ?
C22 C21A H21C 110.3 . . ?
C20A C21A H21D 110.3 . . ?
C22 C21A H21D 110.3 . . ?
H21C C21A H21D 108.6 . . ?

_refine_diff_density_max         0.407
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_5c'_(dists152)
_database_code_depnum_ccdc_archive 'CCDC 1471672'
_audit_update_record             
;
2016-05-25 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H130 Cl2 La3 N7 O4'
_chemical_formula_weight         1477.31

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.3309(5)
_cell_length_b                   10.6805(3)
_cell_length_c                   16.5145(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.8300(10)
_cell_angle_gamma                90
_cell_volume                     3682.50(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    971
_cell_measurement_theta_min      4.231
_cell_measurement_theta_max      34.03

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.157
_exptl_absorpt_coefficient_mu    1.823
_shelx_estimated_absorpt_T_min   0.670
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7629
_exptl_absorpt_correction_T_max  0.8966
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57558
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.951
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9126
_reflns_number_gt                8075
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
 
 The monomeric diisopropylamide complex was very hard to refine.
 The data set was not that good so it was not possible to refine
 the complex with a fitting disorder model. Therefore we refined the 
 diisopropylamide ligand with multiplicity 10.50. Despite hard 
 restrains the coordination of the amids became more or less planar
 after refinement. 
;

_vrf_SHFSU01_dists152            
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: We found two different molecules in the asymmetric unit,
          and one is completely disordered. It was necessary to refine
		  one of the two positions of the molecule with multiplicity 10.500
		  and additional refinements didn't lead to better results.
		  The crystals also showed poor quality (see cif-file).
;

_vrf_PLAT936_dists152            
;
PROBLEM: The Embedded RES File Includes a DAMP Command ..    10000.0 Report
RESPONSE: Only with this command it was possible to get a better  
           shift to su ratio. 
;



_computing_data_collection       'COSMO v1.61'
_computing_cell_refinement       'APEX2 v2014.1-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+14.7365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9126
_refine_ls_number_parameters     476
_refine_ls_number_restraints     328
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.360
_refine_ls_shift/su_max          0.583
_refine_ls_shift/su_mean         0.024

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.40906(2) 0.93591(2) 0.03753(2) 0.02022(1) Uani 1 1 d . . . . .
Cl1 Cl 0.51812(2) 0.83945(3) -0.02027(2) 0.03059(7) Uani 1 1 d . . . . .
O1 O 0.37718(4) 0.70039(8) 0.02705(5) 0.0275(2) Uani 1 1 d . . . . .
N1 N 0.40025(5) 0.95501(10) 0.17528(6) 0.0241(3) Uani 1 1 d . . . . .
N2 N 0.32325(5) 0.98364(10) -0.06552(6) 0.0261(3) Uani 1 1 d . . . . .
C1 C 0.43626(6) 0.87948(12) 0.24317(7) 0.0274(3) Uani 1 1 d . . . . .
H1 H 0.4050 0.8342 0.2702 0.033 Uiso 1 1 calc R U . . .
C2 C 0.48162(7) 0.95471(13) 0.30968(8) 0.0328(4) Uani 1 1 d . . . . .
H2A H 0.5132 0.9985 0.2845 0.049 Uiso 1 1 calc R U . . .
H2B H 0.5037 0.8977 0.3527 0.049 Uiso 1 1 calc R U . . .
H2C H 0.4569 1.0160 0.3344 0.049 Uiso 1 1 calc R U . . .
C3 C 0.47630(8) 0.78271(13) 0.20892(9) 0.0404(4) Uani 1 1 d . . . . .
H3A H 0.4482 0.7300 0.1683 0.061 Uiso 1 1 calc R U . . .
H3B H 0.4992 0.7304 0.2542 0.061 Uiso 1 1 calc R U . . .
H3C H 0.5073 0.8254 0.1822 0.061 Uiso 1 1 calc R U . . .
C4 C 0.35572(6) 1.04258(14) 0.20219(8) 0.0345(4) Uani 1 1 d . . . . .
H4 H 0.3774 1.0785 0.2567 0.041 Uiso 1 1 calc R U . . .
C5 C 0.34064(7) 1.14978(14) 0.14035(9) 0.0401(4) Uani 1 1 d . . . . .
H5A H 0.3802 1.1949 0.1377 0.060 Uiso 1 1 calc R U . . .
H5B H 0.3102 1.2073 0.1580 0.060 Uiso 1 1 calc R U . . .
H5C H 0.3218 1.1161 0.0856 0.060 Uiso 1 1 calc R U . . .
C6 C 0.29357(7) 0.9787(2) 0.21369(11) 0.0615(5) Uani 1 1 d . . . . .
H6A H 0.2697 0.9491 0.1600 0.092 Uiso 1 1 calc R U . . .
H6B H 0.2674 1.0388 0.2370 0.092 Uiso 1 1 calc R U . . .
H6C H 0.3040 0.9074 0.2514 0.092 Uiso 1 1 calc R U . . .
C7 C 0.26444(7) 0.92899(16) -0.04817(10) 0.0439(4) Uani 1 1 d . . . . .
H7 H 0.2765 0.8922 0.0086 0.053 Uiso 1 1 calc R U . . .
C8 C 0.23910(8) 0.81891(17) -0.10649(12) 0.0548(5) Uani 1 1 d . . . . .
H8A H 0.2255 0.8502 -0.1632 0.082 Uiso 1 1 calc R U . . .
H8B H 0.2026 0.7801 -0.0887 0.082 Uiso 1 1 calc R U . . .
H8C H 0.2732 0.7567 -0.1046 0.082 Uiso 1 1 calc R U . . .
C9 C 0.21126(7) 1.02050(19) -0.04524(11) 0.0544(5) Uani 1 1 d . . . . .
H9A H 0.2266 1.0850 -0.0037 0.082 Uiso 1 1 calc R U . . .
H9B H 0.1749 0.9762 -0.0306 0.082 Uiso 1 1 calc R U . . .
H9C H 0.1976 1.0599 -0.0996 0.082 Uiso 1 1 calc R U . . .
C10 C 0.31668(8) 1.04355(17) -0.14557(9) 0.0482(5) Uani 1 1 d . . . . .
H10 H 0.2729 1.0244 -0.1785 0.058 Uiso 1 1 calc R U . . .
C11 C 0.32328(11) 1.18553(17) -0.13688(12) 0.0716(7) Uani 1 1 d . . . . .
H11A H 0.2924 1.2172 -0.1053 0.107 Uiso 1 1 calc R U . . .
H11B H 0.3149 1.2240 -0.1919 0.107 Uiso 1 1 calc R U . . .
H11C H 0.3668 1.2065 -0.1078 0.107 Uiso 1 1 calc R U . . .
C12 C 0.36519(11) 0.9930(3) -0.19186(11) 0.0807(8) Uani 1 1 d . . . . .
H12A H 0.4082 0.9993 -0.1569 0.121 Uiso 1 1 calc R U . . .
H12B H 0.3635 1.0417 -0.2426 0.121 Uiso 1 1 calc R U . . .
H12C H 0.3555 0.9050 -0.2062 0.121 Uiso 1 1 calc R U . . .
C13 C 0.33070(6) 0.63881(14) 0.06746(9) 0.0387(4) Uani 1 1 d . . . . .
H13A H 0.2865 0.6604 0.0393 0.046 Uiso 1 1 calc R U . . .
H13B H 0.3371 0.6647 0.1261 0.046 Uiso 1 1 calc R U . . .
C14 C 0.34247(7) 0.50046(14) 0.06099(10) 0.0414(4) Uani 1 1 d . . . . .
H14A H 0.3025 0.4520 0.0582 0.050 Uiso 1 1 calc R U . . .
H14B H 0.3752 0.4705 0.1085 0.050 Uiso 1 1 calc R U . . .
C15 C 0.36613(8) 0.49038(14) -0.01876(10) 0.0456(5) Uani 1 1 d . . . . .
H15A H 0.3300 0.4889 -0.0671 0.055 Uiso 1 1 calc R U . . .
H15B H 0.3925 0.4143 -0.0195 0.055 Uiso 1 1 calc R U . . .
C16 C 0.40577(7) 0.60743(13) -0.01811(9) 0.0374(4) Uani 1 1 d . . . . .
H16A H 0.4508 0.5915 0.0096 0.045 Uiso 1 1 calc R U . . .
H16B H 0.4049 0.6363 -0.0753 0.045 Uiso 1 1 calc R U . . .
La2 La 0.0000 0.5000 0.0000 0.04143(3) Uani 1 2 d S . P A .
N3 N 0.08218(9) 0.57879(17) 0.11138(12) 0.0462(8) Uani 0.5 1 d D . P A -1
N4 N -0.05263(6) 0.67052(11) -0.10355(8) 0.0432(7) Uani 0.5 1 d D . P A -1
N5 N -0.03357(8) 0.30374(16) -0.02290(12) 0.0434(7) Uani 0.5 1 d D . P A -1
C21 C 0.09935(16) 0.6963(4) 0.1313(2) 0.0722(7) Uani 0.5 1 d D U P A -1
H21 H 0.1277 0.6730 0.1852 0.087 Uiso 0.5 1 calc R U P A -1
C22 C 0.14934(13) 0.7498(3) 0.0992(2) 0.0748(9) Uani 0.5 1 d D U P A -1
H22A H 0.1667 0.6872 0.0663 0.112 Uiso 0.5 1 calc R U P A -1
H22B H 0.1833 0.7782 0.1448 0.112 Uiso 0.5 1 calc R U P A -1
H22C H 0.1329 0.8213 0.0639 0.112 Uiso 0.5 1 calc R U P A -1
C23 C 0.05580(18) 0.7685(3) 0.1695(2) 0.0818(9) Uani 0.5 1 d D U P A -1
H23A H 0.0304 0.8243 0.1283 0.123 Uiso 0.5 1 calc R U P A -1
H23B H 0.0804 0.8185 0.2149 0.123 Uiso 0.5 1 calc R U P A -1
H23C H 0.0271 0.7116 0.1912 0.123 Uiso 0.5 1 calc R U P A -1
C24 C 0.10845(19) 0.4792(5) 0.1480(3) 0.0902(8) Uani 0.5 1 d D U P A -1
H24 H 0.0842 0.4089 0.1159 0.108 Uiso 0.5 1 calc R U P A -1
C25 C 0.1015(2) 0.4570(3) 0.23213(16) 0.0802(9) Uani 0.5 1 d D U P A -1
H25A H 0.1283 0.5165 0.2692 0.120 Uiso 0.5 1 calc R U P A -1
H25B H 0.1150 0.3714 0.2484 0.120 Uiso 0.5 1 calc R U P A -1
H25C H 0.0566 0.4682 0.2358 0.120 Uiso 0.5 1 calc R U P A -1
C26 C 0.17463(13) 0.4540(4) 0.1447(4) 0.1041(11) Uani 0.5 1 d D U P A -1
H26A H 0.1782 0.4408 0.0871 0.156 Uiso 0.5 1 calc R U P A -1
H26B H 0.1891 0.3787 0.1771 0.156 Uiso 0.5 1 calc R U P A -1
H26C H 0.2013 0.5254 0.1677 0.156 Uiso 0.5 1 calc R U P A -1
C27 C -0.0333(2) 0.7899(5) -0.0789(3) 0.0862(7) Uani 0.5 1 d D U P A -1
H27 H -0.0080 0.7674 -0.0229 0.103 Uiso 0.5 1 calc R U P A -1
C28 C 0.02037(9) 0.82709(19) -0.1149(2) 0.0862(7) Uani 0.5 1 d D U P A -1
H28A H 0.0103 0.9060 -0.1450 0.129 Uiso 0.5 1 calc R U P A -1
H28B H 0.0287 0.7620 -0.1532 0.129 Uiso 0.5 1 calc R U P A -1
H28C H 0.0584 0.8384 -0.0709 0.129 Uiso 0.5 1 calc R U P A -1
C29 C -0.07026(19) 0.86805(15) -0.0550(2) 0.0862(7) Uani 0.5 1 d D U P A -1
H29A H -0.1147 0.8398 -0.0723 0.129 Uiso 0.5 1 calc R U P A -1
H29B H -0.0654 0.9500 -0.0797 0.129 Uiso 0.5 1 calc R U P A -1
H29C H -0.0593 0.8749 0.0054 0.129 Uiso 0.5 1 calc R U P A -1
C30 C -0.10076(19) 0.6549(5) -0.1714(3) 0.1034(8) Uani 0.5 1 d D U P A -1
H30 H -0.1028 0.7411 -0.1954 0.124 Uiso 0.5 1 calc R U P A -1
C31 C -0.0808(2) 0.5857(3) -0.23551(10) 0.0722(9) Uani 0.5 1 d D U P A -1
H31A H -0.0346 0.5964 -0.2311 0.108 Uiso 0.5 1 calc R U P A -1
H31B H -0.1037 0.6164 -0.2894 0.108 Uiso 0.5 1 calc R U P A -1
H31C H -0.0905 0.4968 -0.2300 0.108 Uiso 0.5 1 calc R U P A -1
C32 C -0.16203(7) 0.6468(5) -0.1523(3) 0.1022(11) Uani 0.5 1 d D U P A -1
H32A H -0.1796 0.7312 -0.1499 0.153 Uiso 0.5 1 calc R U P A -1
H32B H -0.1588 0.6055 -0.0986 0.153 Uiso 0.5 1 calc R U P A -1
H32C H -0.1903 0.5981 -0.1951 0.153 Uiso 0.5 1 calc R U P A -1
C33 C -0.0817(2) 0.2859(5) -0.0846(3) 0.0759(7) Uani 0.5 1 d . U P A -1
H33 H -0.0890 0.3744 -0.1039 0.091 Uiso 0.5 1 calc R U P A -1
C34 C -0.14456(9) 0.2612(5) -0.06245(19) 0.0896(10) Uani 0.5 1 d D U P A -1
H34A H -0.1405 0.2706 -0.0026 0.134 Uiso 0.5 1 calc R U P A -1
H34B H -0.1583 0.1757 -0.0788 0.134 Uiso 0.5 1 calc R U P A -1
H34C H -0.1763 0.3208 -0.0914 0.134 Uiso 0.5 1 calc R U P A -1
C35 C -0.07646(14) 0.2298(4) -0.15944(14) 0.0738(9) Uani 0.5 1 d D U P A -1
H35A H -0.0311 0.2194 -0.1613 0.111 Uiso 0.5 1 calc R U P A -1
H35B H -0.0972 0.2830 -0.2056 0.111 Uiso 0.5 1 calc R U P A -1
H35C H -0.0974 0.1477 -0.1640 0.111 Uiso 0.5 1 calc R U P A -1
C36 C -0.00608(13) 0.1347(2) 0.02118(16) 0.1759(8) Uani 0.5 1 d D U P A -1
H36 H -0.0305 0.0596 -0.0040 0.211 Uiso 0.5 1 calc R U P A -1
C37 C 0.06167(14) 0.1620(7) 0.0018(3) 0.1569(12) Uani 0.5 1 d D U P A -1
H37A H 0.0607 0.1449 -0.0568 0.235 Uiso 0.5 1 calc R U P A -1
H37B H 0.0937 0.1082 0.0362 0.235 Uiso 0.5 1 calc R U P A -1
H37C H 0.0729 0.2500 0.0138 0.235 Uiso 0.5 1 calc R U P A -1
C38 C -0.0092(3) 0.1729(7) 0.11174(17) 0.1697(13) Uani 0.5 1 d D U P A -1
H38A H -0.0476 0.1366 0.1263 0.255 Uiso 0.5 1 calc R U P A -1
H38B H -0.0110 0.2644 0.1157 0.255 Uiso 0.5 1 calc R U P A -1
H38C H 0.0290 0.1418 0.1499 0.255 Uiso 0.5 1 calc R U P A -1
O2 O 0.08649(5) 0.45910(14) -0.08691(7) 0.0629(4) Uani 1 1 d D . . . .
C101 C 0.08438(16) 0.5106(4) -0.1626(2) 0.0788(7) Uani 0.5291(18) 1 d D U P B 1
H10A H 0.0715 0.5997 -0.1632 0.095 Uiso 0.5291(18) 1 calc R U P B 1
H10B H 0.0538 0.4651 -0.2057 0.095 Uiso 0.5291(18) 1 calc R U P B 1
C102 C 0.15285(16) 0.4976(4) -0.1764(2) 0.0742(6) Uani 0.5291(18) 1 d D U P B 1
H10C H 0.1530 0.4808 -0.2353 0.089 Uiso 0.5291(18) 1 calc R U P B 1
H10D H 0.1781 0.5742 -0.1589 0.089 Uiso 0.5291(18) 1 calc R U P B 1
C103 C 0.17890(19) 0.3884(4) -0.1234(2) 0.0867(7) Uani 0.5291(18) 1 d D U P B 1
H10E H 0.1865 0.3167 -0.1581 0.104 Uiso 0.5291(18) 1 calc R U P B 1
H10F H 0.2199 0.4110 -0.0862 0.104 Uiso 0.5291(18) 1 calc R U P B 1
C104 C 0.13167(18) 0.3565(4) -0.0760(3) 0.1003(8) Uani 0.5291(18) 1 d D U P B 1
H10G H 0.1519 0.3464 -0.0168 0.120 Uiso 0.5291(18) 1 calc R U P B 1
H10H H 0.1099 0.2773 -0.0963 0.120 Uiso 0.5291(18) 1 calc R U P B 1
C10A C 0.0849(2) 0.3886(5) -0.1628(2) 0.0906(8) Uani 0.4709(18) 1 d D U P B 2
H10I H 0.0436 0.4047 -0.2013 0.109 Uiso 0.4709(18) 1 calc R U P B 2
H10J H 0.0870 0.2980 -0.1497 0.109 Uiso 0.4709(18) 1 calc R U P B 2
C10B C 0.13800(19) 0.4208(5) -0.2047(3) 0.0828(7) Uani 0.4709(18) 1 d D U P B 2
H10K H 0.1242 0.4791 -0.2516 0.099 Uiso 0.4709(18) 1 calc R U P B 2
H10L H 0.1577 0.3454 -0.2240 0.099 Uiso 0.4709(18) 1 calc R U P B 2
C10C C 0.1827(2) 0.4842(5) -0.1313(3) 0.0889(7) Uani 0.4709(18) 1 d D U P B 2
H10M H 0.2045 0.4227 -0.0901 0.107 Uiso 0.4709(18) 1 calc R U P B 2
H10N H 0.2148 0.5388 -0.1492 0.107 Uiso 0.4709(18) 1 calc R U P B 2
C10D C 0.1330(2) 0.5578(4) -0.0998(3) 0.0992(8) Uani 0.4709(18) 1 d D U P B 2
H10O H 0.1516 0.6009 -0.0473 0.119 Uiso 0.4709(18) 1 calc R U P B 2
H10P H 0.1124 0.6205 -0.1409 0.119 Uiso 0.4709(18) 1 calc R U P B 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
La1 N2 2.2868(9) . ?
La1 N1 2.3296(10) . ?
La1 O1 2.6023(9) . ?
La1 Cl1 2.8801(3) . ?
La1 Cl1 2.9038(3) 3_675 ?
La1 C7 3.1200(14) . ?
La1 C1 3.3810(14) . ?
Cl1 La1 2.9037(3) 3_675 ?
O1 C16 1.4493(17) . ?
O1 C13 1.4601(17) . ?
N1 C1 1.4645(15) . ?
N1 C4 1.4653(18) . ?
N2 C10 1.4494(19) . ?
N2 C7 1.4641(19) . ?
C1 C3 1.522(2) . ?
C1 C2 1.5338(17) . ?
C4 C5 1.524(2) . ?
C4 C6 1.537(2) . ?
C7 C9 1.506(2) . ?
C7 C8 1.546(2) . ?
C10 C12 1.507(3) . ?
C10 C11 1.527(3) . ?
C13 C14 1.506(2) . ?
C14 C15 1.508(2) . ?
C15 C16 1.508(2) . ?
La2 N5 2.2223(17) . ?
La2 N3 2.4172(18) . ?
La2 N4 2.5912(12) . ?
La2 O2 2.5962(13) 3_565 ?
La2 O2 2.5963(13) . ?
La2 C24 3.009(4) . ?
La2 C33 3.036(5) . ?
N3 C24 1.293(5) . ?
N3 C21 1.330(4) . ?
N4 C30 1.366(4) . ?
N4 C27 1.375(5) . ?
N5 C33 1.303(4) . ?
N5 C36 1.989(3) . ?
C21 C22 1.406(5) . ?
C21 C23 1.447(5) . ?
C24 C26 1.449(5) . ?
C24 C25 1.447(5) . ?
C27 C29 1.265(6) . ?
C27 C28 1.450(5) . ?
C30 C32 1.408(5) . ?
C30 C31 1.426(6) . ?
C33 C35 1.399(5) . ?
C33 C34 1.484(5) . ?
C36 C38 1.565(4) . ?
C36 C37 1.570(4) . ?
O2 C101 1.358(4) . ?
O2 C104 1.446(5) . ?
O2 C10A 1.457(5) . ?
O2 C10D 1.492(5) . ?
C101 C102 1.530(5) . ?
C102 C103 1.495(5) . ?
C103 C104 1.437(6) . ?
C10A C10B 1.484(6) . ?
C10B C10C 1.537(6) . ?
C10C C10D 1.496(7) . ?

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
N2 La1 N1 119.65(4) . . ?
N2 La1 O1 90.44(3) . . ?
N1 La1 O1 94.43(3) . . ?
N2 La1 Cl1 114.25(3) . . ?
N1 La1 Cl1 125.97(2) . . ?
O1 La1 Cl1 81.37(2) . . ?
N2 La1 Cl1 96.05(3) . 3_675 ?
N1 La1 Cl1 100.10(3) . 3_675 ?
O1 La1 Cl1 158.42(2) . 3_675 ?
Cl1 La1 Cl1 77.194(10) . 3_675 ?
N2 La1 C7 26.05(4) . . ?
N1 La1 C7 100.07(4) . . ?
O1 La1 C7 74.12(4) . . ?
Cl1 La1 C7 129.19(3) . . ?
Cl1 La1 C7 118.30(3) 3_675 . ?
La1 Cl1 La1 102.805(10) . 3_675 ?
C16 O1 C13 108.87(10) . . ?
C16 O1 La1 124.38(8) . . ?
C13 O1 La1 126.70(8) . . ?
C1 N1 C4 112.97(10) . . ?
C1 N1 La1 124.38(8) . . ?
C4 N1 La1 122.62(7) . . ?
C10 N2 C7 115.34(11) . . ?
C10 N2 La1 133.65(9) . . ?
C7 N2 La1 110.65(8) . . ?
N1 C1 C3 109.63(10) . . ?
N1 C1 C2 114.49(10) . . ?
C3 C1 C2 107.59(11) . . ?
N1 C4 C5 109.71(12) . . ?
N1 C4 C6 112.54(13) . . ?
C5 C4 C6 110.32(12) . . ?
N2 C7 C9 115.40(14) . . ?
N2 C7 C8 112.68(14) . . ?
C9 C7 C8 110.13(13) . . ?
N2 C7 La1 43.30(6) . . ?
C9 C7 La1 130.65(11) . . ?
C8 C7 La1 119.19(10) . . ?
N2 C10 C12 110.87(14) . . ?
N2 C10 C11 111.28(13) . . ?
C12 C10 C11 110.12(18) . . ?
O1 C13 C14 105.71(12) . . ?
C13 C14 C15 102.86(12) . . ?
C14 C15 C16 102.84(12) . . ?
O1 C16 C15 106.08(12) . . ?
N5 La2 N3 128.02(6) . . ?
N5 La2 N4 118.02(5) . . ?
N3 La2 N4 113.96(5) . . ?
N5 La2 O2 90.69(6) . 3_565 ?
N3 La2 O2 90.43(6) . 3_565 ?
N4 La2 O2 89.18(4) . 3_565 ?
N5 La2 O2 89.31(6) . . ?
N3 La2 O2 89.57(6) . . ?
N4 La2 O2 90.82(4) . . ?
O2 La2 O2 180.0 3_565 . ?
N5 La2 C24 103.64(11) . . ?
N3 La2 C24 24.61(11) . . ?
N4 La2 C24 138.14(11) . . ?
O2 La2 C24 94.51(9) 3_565 . ?
O2 La2 C24 85.49(9) . . ?
N5 La2 C33 22.60(10) . . ?
N3 La2 C33 150.52(10) . . ?
N4 La2 C33 95.49(9) . . ?
O2 La2 C33 88.58(10) 3_565 . ?
O2 La2 C33 91.42(10) . . ?
C24 La2 C33 126.24(14) . . ?
C24 N3 C21 126.2(3) . . ?
C24 N3 La2 104.3(2) . . ?
C21 N3 La2 129.54(19) . . ?
C30 N4 C27 119.0(3) . . ?
C30 N4 La2 127.3(3) . . ?
C27 N4 La2 113.18(19) . . ?
C33 N5 C36 106.2(3) . . ?
C33 N5 La2 116.5(3) . . ?
C36 N5 La2 137.15(11) . . ?
N3 C21 C22 118.8(3) . . ?
N3 C21 C23 116.2(3) . . ?
C22 C21 C23 123.5(3) . . ?
N3 C24 C26 117.9(4) . . ?
N3 C24 C25 117.6(4) . . ?
C26 C24 C25 107.3(4) . . ?
N3 C24 La2 51.13(16) . . ?
C26 C24 La2 125.2(3) . . ?
C25 C24 La2 125.4(3) . . ?
C29 C27 N4 122.4(4) . . ?
C29 C27 C28 122.8(4) . . ?
N4 C27 C28 110.3(3) . . ?
N4 C30 C32 113.6(4) . . ?
N4 C30 C31 112.6(3) . . ?
C32 C30 C31 124.5(4) . . ?
N5 C33 C35 124.1(4) . . ?
N5 C33 C34 116.1(4) . . ?
C35 C33 C34 112.4(3) . . ?
N5 C33 La2 40.95(19) . . ?
C35 C33 La2 126.0(3) . . ?
C34 C33 La2 118.9(3) . . ?
C38 C36 C37 111.6(4) . . ?
C38 C36 N5 92.6(3) . . ?
C37 C36 N5 88.4(3) . . ?
C101 O2 C104 108.5(3) . . ?
C10A O2 C10D 98.2(3) . . ?
C101 O2 La2 123.19(18) . . ?
C104 O2 La2 126.1(2) . . ?
C10A O2 La2 131.95(19) . . ?
C10D O2 La2 121.9(2) . . ?
O2 C101 C102 104.4(3) . . ?
C103 C102 C101 103.6(3) . . ?
C104 C103 C102 106.6(3) . . ?
C103 C104 O2 106.0(3) . . ?
O2 C10A C10B 113.3(4) . . ?
C10A C10B C10C 98.2(3) . . ?
C10D C10C C10B 97.9(3) . . ?
O2 C10D C10C 102.5(3) . . ?

_refine_diff_density_max         1.811
_refine_diff_density_min         -2.295
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_mo_ohlu1_0m
_database_code_depnum_ccdc_archive 'CCDC 1471673'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H44 Cl Lu N2 O2'
_chemical_formula_weight         554.99

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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'
H H 0.0000 0.0000 '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                   9.9748(2)
_cell_length_b                   24.2613(6)
_cell_length_c                   12.6126(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.4190(10)
_cell_angle_gamma                90.00
_cell_volume                     2456.15(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1600
_cell_measurement_theta_min      4.36
_cell_measurement_theta_max      62.09

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    4.143
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5911
_exptl_absorpt_correction_T_max  0.8151
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51756
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         30.58
_reflns_number_total             7524
_reflns_number_gt                6537
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          Disorder

_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)+(0.0150P)²+1.2377P] 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         7524
_refine_ls_number_parameters     258
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0412
_refine_ls_wR_factor_gt          0.0395
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4247(3) 0.62305(8) 0.00738(19) 0.0167(4) Uani 1 1 d . A .
H1 H 0.4771 0.5865 0.0173 0.020 Uiso 1 1 calc R . .
C2 C 0.2784(3) 0.61146(8) 0.0138(2) 0.0231(4) Uani 1 1 d . . .
H2A H 0.3198 0.5934 0.0975 0.035 Uiso 1 1 calc R . .
H2B H 0.1978 0.5873 -0.0594 0.035 Uiso 1 1 calc R . .
H2C H 0.2241 0.6463 0.0073 0.035 Uiso 1 1 calc R . .
C3 C 0.3606(3) 0.64411(8) -0.12968(19) 0.0192(4) Uani 1 1 d . . .
H3A H 0.3064 0.6799 -0.1453 0.029 Uiso 1 1 calc R . .
H3B H 0.2802 0.6178 -0.1965 0.029 Uiso 1 1 calc R . .
H3C H 0.4544 0.6481 -0.1349 0.029 Uiso 1 1 calc R . .
C4 C 0.5022(3) 0.71360(8) 0.1165(2) 0.0217(4) Uani 1 1 d . . .
H4 H 0.3786 0.7148 0.0487 0.026 Uiso 1 1 calc R . .
C5 C 0.5387(3) 0.72843(10) 0.2490(2) 0.0346(6) Uani 1 1 d . . .
H5A H 0.4742 0.7043 0.2656 0.052 Uiso 1 1 calc R . .
H5B H 0.5073 0.7669 0.2472 0.052 Uiso 1 1 calc R . .
H5C H 0.6578 0.7236 0.3192 0.052 Uiso 1 1 calc R . .
C6 C 0.5780(3) 0.75700(8) 0.0785(2) 0.0315(5) Uani 1 1 d . . .
H6A H 0.6990 0.7580 0.1454 0.047 Uiso 1 1 calc R . .
H6B H 0.5308 0.7932 0.0730 0.047 Uiso 1 1 calc R . .
H6C H 0.5527 0.7476 -0.0071 0.047 Uiso 1 1 calc R . .
C8 C 1.2742(3) 0.58846(11) 0.5251(2) 0.0314(5) Uani 1 1 d . . .
H8A H 1.2832 0.6146 0.5883 0.047 Uiso 0.810(7) 1 calc PR A 1
H8B H 1.3859 0.5764 0.5564 0.047 Uiso 0.810(7) 1 calc PR A 1
H8C H 1.2086 0.5565 0.5168 0.047 Uiso 0.810(7) 1 calc PR A 1
H8D H 1.2191 0.5845 0.5681 0.047 Uiso 0.190(7) 1 calc PR A 2
H8E H 1.3482 0.6206 0.5614 0.047 Uiso 0.190(7) 1 calc PR A 2
H8F H 1.3396 0.5553 0.5408 0.047 Uiso 0.190(7) 1 calc PR A 2
C7 C 1.1887(4) 0.61631(14) 0.3914(3) 0.0191(7) Uani 0.810(7) 1 d P A 1
H7 H 1.2602 0.6476 0.4005 0.023 Uiso 0.810(7) 1 calc PR A 1
C9 C 1.1782(4) 0.57383(17) 0.2973(3) 0.0307(8) Uani 0.810(7) 1 d P A 1
H9A H 1.1004 0.5445 0.2809 0.046 Uiso 0.810(7) 1 calc PR A 1
H9B H 1.2888 0.5579 0.3368 0.046 Uiso 0.810(7) 1 calc PR A 1
H9C H 1.1388 0.5918 0.2139 0.046 Uiso 0.810(7) 1 calc PR A 1
C9A C 1.2162(16) 0.6024(7) 0.2986(13) 0.027(3) Uani 0.190(7) 1 d P A 2
H9A1 H 1.1292 0.6042 0.2034 0.040 Uiso 0.190(7) 1 calc PR A 2
H9A2 H 1.2880 0.5705 0.3189 0.040 Uiso 0.190(7) 1 calc PR A 2
H9A3 H 1.2831 0.6362 0.3279 0.040 Uiso 0.190(7) 1 calc PR A 2
C7A C 1.1361(18) 0.5967(6) 0.3693(13) 0.0191(7) Uani 0.190(7) 1 d P A 2
H7A H 1.0708 0.5616 0.3365 0.023 Uiso 0.190(7) 1 calc PR A 2
C10 C 1.0096(5) 0.69546(11) 0.3625(3) 0.0206(7) Uani 0.790(7) 1 d P A 1
H10 H 0.8880 0.7017 0.3175 0.025 Uiso 0.790(7) 1 calc PR A 1
C10A C 1.094(2) 0.6962(5) 0.3898(13) 0.0206(7) Uani 0.210(7) 1 d P A 2
H10A H 1.2155 0.6899 0.4345 0.025 Uiso 0.210(7) 1 calc PR A 2
C11 C 1.0560(3) 0.73561(9) 0.2931(2) 0.0324(6) Uani 1 1 d . . .
H11A H 1.0010 0.7238 0.2017 0.049 Uiso 0.790(7) 1 calc PR A 1
H11B H 1.1770 0.7354 0.3396 0.049 Uiso 0.790(7) 1 calc PR A 1
H11C H 1.0193 0.7729 0.2942 0.049 Uiso 0.790(7) 1 calc PR A 1
H11D H 1.0636 0.7184 0.2266 0.049 Uiso 0.210(7) 1 calc PR A 2
H11E H 1.1354 0.7662 0.3347 0.049 Uiso 0.210(7) 1 calc PR A 2
H11F H 0.9428 0.7496 0.2510 0.049 Uiso 0.210(7) 1 calc PR A 2
C12 C 1.0915(4) 0.71249(10) 0.5034(3) 0.0416(7) Uani 1 1 d U . .
H12A H 1.0604 0.6866 0.5450 0.062 Uiso 0.790(7) 1 calc PR A 1
H12B H 1.0545 0.7497 0.5054 0.062 Uiso 0.790(7) 1 calc PR A 1
H12C H 1.2128 0.7123 0.5514 0.062 Uiso 0.790(7) 1 calc PR A 1
H12D H 1.1214 0.6806 0.5613 0.062 Uiso 0.210(7) 1 calc PR A 2
H12E H 0.9796 0.7252 0.4701 0.062 Uiso 0.210(7) 1 calc PR A 2
H12F H 1.1719 0.7423 0.5531 0.062 Uiso 0.210(7) 1 calc PR A 2
C13 C 0.8083(3) 0.63988(8) -0.0154(2) 0.0204(4) Uani 1 1 d . . .
H13A H 0.9280 0.6496 0.0439 0.024 Uiso 1 1 calc R . .
H13B H 0.7419 0.6726 -0.0263 0.024 Uiso 1 1 calc R . .
C14 C 0.7613(3) 0.62053(9) -0.1474(2) 0.0303(5) Uani 1 1 d . . .
H14A H 0.8345 0.6372 -0.1675 0.036 Uiso 1 1 calc R . .
H14B H 0.6439 0.6296 -0.2191 0.036 Uiso 1 1 calc R . .
C15 C 0.7870(4) 0.55883(9) -0.1287(2) 0.0325(6) Uani 1 1 d . . .
H15A H 0.7189 0.5393 -0.2142 0.039 Uiso 1 1 calc R . .
H15B H 0.9056 0.5490 -0.0831 0.039 Uiso 1 1 calc R . .
C16 C 0.7297(3) 0.54545(8) -0.0447(2) 0.0280(5) Uani 1 1 d . . .
H16A H 0.6081 0.5387 -0.1003 0.034 Uiso 1 1 calc R . .
H16B H 0.7877 0.5124 0.0098 0.034 Uiso 1 1 calc R . .
C21 C 0.9108(3) 0.57766(9) 0.53020(19) 0.0218(4) Uani 1 1 d . . .
H21A H 1.0167 0.5961 0.5611 0.026 Uiso 1 1 calc R . .
H21B H 0.9222 0.5376 0.5229 0.026 Uiso 1 1 calc R . .
C22 C 0.8635(3) 0.58929(10) 0.6218(2) 0.0254(5) Uani 1 1 d . . .
H22A H 0.8938 0.6274 0.6566 0.030 Uiso 1 1 calc R . .
H22B H 0.9185 0.5631 0.6966 0.030 Uiso 1 1 calc R . .
C23 C 0.6739(3) 0.58135(10) 0.5331(2) 0.0244(5) Uani 1 1 d . . .
H23A H 0.6438 0.5451 0.5493 0.029 Uiso 1 1 calc R . .
H23B H 0.6187 0.6107 0.5490 0.029 Uiso 1 1 calc R . .
C24 C 0.6235(3) 0.58470(9) 0.3931(2) 0.0220(4) Uani 1 1 d . . .
H24A H 0.5817 0.5486 0.3484 0.026 Uiso 1 1 calc R . .
H24B H 0.5349 0.6126 0.3415 0.026 Uiso 1 1 calc R . .
Cl1 Cl 0.74409(6) 0.501584(18) 0.22009(5) 0.01927(10) Uani 1 1 d . A .
Lu1 Lu 0.773735(10) 0.605591(3) 0.222004(7) 0.01120(3) Uani 1 1 d . . .
N1 N 0.5575(2) 0.65752(6) 0.11733(15) 0.0146(3) Uani 1 1 d . A .
N2 N 1.0219(2) 0.63807(7) 0.33842(16) 0.0165(3) Uani 1 1 d . A .
O1 O 0.77210(18) 0.59383(5) 0.03810(14) 0.0172(3) Uani 1 1 d . A .
O2 O 0.77292(17) 0.60031(5) 0.40565(13) 0.0167(3) Uani 1 1 d . A .


_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
C1 N1 1.482(2) . ?
C1 C3 1.532(3) . ?
C1 C2 1.534(3) . ?
C1 Lu1 2.905(2) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.466(2) . ?
C4 C5 1.528(3) . ?
C4 C6 1.529(3) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 C7 1.524(3) . ?
C8 C7A 1.608(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8D 0.9800 . ?
C8 H8E 0.9800 . ?
C8 H8F 0.9800 . ?
C7 N2 1.474(3) . ?
C7 C9 1.528(5) . ?
C7 H7 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9A C7A 1.52(2) . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C7A N2 1.389(13) . ?
C7A Lu1 2.931(14) . ?
C7A H7A 1.0000 . ?
C10 N2 1.445(3) . ?
C10 C12 1.508(4) . ?
C10 C11 1.553(4) . ?
C10 Lu1 2.912(3) . ?
C10 H10 1.0000 . ?
C10A C11 1.414(12) . ?
C10A C12 1.500(12) . ?
C10A N2 1.540(11) . ?
C10A H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 O1 1.457(2) . ?
C13 C14 1.512(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.513(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.508(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O1 1.457(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 O2 1.448(2) . ?
C21 C22 1.512(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.534(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.524(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O2 1.452(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
Cl1 Lu1 2.5391(4) . ?
Lu1 N2 2.1418(16) . ?
Lu1 N1 2.1451(16) . ?
Lu1 O2 2.3246(13) . ?
Lu1 O1 2.3274(13) . ?

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
N1 C1 C3 114.20(16) . . ?
N1 C1 C2 113.84(16) . . ?
C3 C1 C2 110.38(17) . . ?
N1 C1 Lu1 45.51(8) . . ?
C3 C1 Lu1 124.48(13) . . ?
C2 C1 Lu1 125.12(13) . . ?
N1 C1 H1 105.9 . . ?
C3 C1 H1 105.9 . . ?
C2 C1 H1 105.9 . . ?
Lu1 C1 H1 60.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 111.51(17) . . ?
N1 C4 C6 112.81(17) . . ?
C5 C4 C6 109.85(18) . . ?
N1 C4 H4 107.5 . . ?
C5 C4 H4 107.5 . . ?
C6 C4 H4 107.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7A C8 H8A 120.7 . . ?
C7 C8 H8B 109.5 . . ?
C7A C8 H8B 118.2 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C7A C8 H8C 86.2 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8D 121.8 . . ?
C7A C8 H8D 109.5 . . ?
H8A C8 H8D 54.8 . . ?
H8B C8 H8D 128.7 . . ?
H8C C8 H8D 54.8 . . ?
C7 C8 H8E 86.3 . . ?
C7A C8 H8E 109.5 . . ?
H8A C8 H8E 54.9 . . ?
H8B C8 H8E 71.9 . . ?
H8C C8 H8E 161.8 . . ?
H8D C8 H8E 109.5 . . ?
C7 C8 H8F 117.1 . . ?
C7A C8 H8F 109.5 . . ?
H8A C8 H8F 129.8 . . ?
H8C C8 H8F 72.1 . . ?
H8D C8 H8F 109.5 . . ?
H8E C8 H8F 109.5 . . ?
N2 C7 C8 113.6(2) . . ?
N2 C7 C9 110.6(3) . . ?
C8 C7 C9 107.2(3) . . ?
N2 C7 H7 108.4 . . ?
C8 C7 H7 108.4 . . ?
C9 C7 H7 108.4 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
N2 C7A C9A 113.6(11) . . ?
N2 C7A C8 113.4(9) . . ?
C9A C7A C8 111.2(10) . . ?
C9A C7A Lu1 120.2(8) . . ?
C8 C7A Lu1 128.6(7) . . ?
N2 C7A H7A 106.0 . . ?
C9A C7A H7A 106.0 . . ?
C8 C7A H7A 106.0 . . ?
Lu1 C7A H7A 63.0 . . ?
N2 C10 C12 117.2(2) . . ?
N2 C10 C11 113.3(2) . . ?
C12 C10 C11 111.0(2) . . ?
N2 C10 Lu1 44.72(13) . . ?
C12 C10 Lu1 126.80(19) . . ?
C11 C10 Lu1 122.03(17) . . ?
N2 C10 H10 104.6 . . ?
C12 C10 H10 104.6 . . ?
C11 C10 H10 104.6 . . ?
Lu1 C10 H10 59.9 . . ?
C11 C10A C12 119.9(8) . . ?
C11 C10A N2 115.9(8) . . ?
C12 C10A N2 112.0(8) . . ?
C11 C10A H10A 101.8 . . ?
C12 C10A H10A 101.8 . . ?
N2 C10A H10A 101.8 . . ?
C10A C11 H11A 119.6 . . ?
C10 C11 H11A 109.5 . . ?
C10A C11 H11B 82.9 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10A C11 H11C 121.6 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10A C11 H11D 109.5 . . ?
C10 C11 H11D 114.6 . . ?
H11B C11 H11D 79.4 . . ?
H11C C11 H11D 128.7 . . ?
C10A C11 H11E 109.5 . . ?
C10 C11 H11E 126.2 . . ?
H11A C11 H11E 124.2 . . ?
H11B C11 H11E 50.7 . . ?
H11C C11 H11E 58.8 . . ?
H11D C11 H11E 109.5 . . ?
C10A C11 H11F 109.5 . . ?
C10 C11 H11F 83.6 . . ?
H11A C11 H11F 78.6 . . ?
H11B C11 H11F 160.0 . . ?
H11C C11 H11F 50.8 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C10A C12 H12A 122.1 . . ?
C10 C12 H12A 109.5 . . ?
C10A C12 H12B 119.1 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10A C12 H12C 82.8 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10A C12 H12D 109.5 . . ?
C10 C12 H12D 112.0 . . ?
H12B C12 H12D 131.2 . . ?
H12C C12 H12D 79.5 . . ?
C10A C12 H12E 109.5 . . ?
C10 C12 H12E 84.2 . . ?
H12A C12 H12E 77.9 . . ?
H12B C12 H12E 51.0 . . ?
H12C C12 H12E 160.0 . . ?
H12D C12 H12E 109.5 . . ?
C10A C12 H12F 109.5 . . ?
C10 C12 H12F 128.3 . . ?
H12A C12 H12F 122.0 . . ?
H12B C12 H12F 58.9 . . ?
H12C C12 H12F 50.7 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
O1 C13 C14 105.77(16) . . ?
O1 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
O1 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C13 C14 C15 102.86(17) . . ?
C13 C14 H14A 111.2 . . ?
C15 C14 H14A 111.2 . . ?
C13 C14 H14B 111.2 . . ?
C15 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
C16 C15 C14 102.88(18) . . ?
C16 C15 H15A 111.2 . . ?
C14 C15 H15A 111.2 . . ?
C16 C15 H15B 111.2 . . ?
C14 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
O1 C16 C15 105.08(17) . . ?
O1 C16 H16A 110.7 . . ?
C15 C16 H16A 110.7 . . ?
O1 C16 H16B 110.7 . . ?
C15 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
O2 C21 C22 103.43(16) . . ?
O2 C21 H21A 111.1 . . ?
C22 C21 H21A 111.1 . . ?
O2 C21 H21B 111.1 . . ?
C22 C21 H21B 111.1 . . ?
H21A C21 H21B 109.0 . . ?
C21 C22 C23 103.18(17) . . ?
C21 C22 H22A 111.1 . . ?
C23 C22 H22A 111.1 . . ?
C21 C22 H22B 111.1 . . ?
C23 C22 H22B 111.1 . . ?
H22A C22 H22B 109.1 . . ?
C24 C23 C22 104.74(17) . . ?
C24 C23 H23A 110.8 . . ?
C22 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
O2 C24 C23 106.04(16) . . ?
O2 C24 H24A 110.5 . . ?
C23 C24 H24A 110.5 . . ?
O2 C24 H24B 110.5 . . ?
C23 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
N2 Lu1 N1 122.43(6) . . ?
N2 Lu1 O2 91.34(6) . . ?
N1 Lu1 O2 92.79(5) . . ?
N2 Lu1 O1 92.86(6) . . ?
N1 Lu1 O1 92.81(5) . . ?
O2 Lu1 O1 169.78(5) . . ?
N2 Lu1 Cl1 116.93(5) . . ?
N1 Lu1 Cl1 120.59(4) . . ?
O2 Lu1 Cl1 83.42(3) . . ?
O1 Lu1 Cl1 86.37(3) . . ?
N2 Lu1 C1 147.46(6) . . ?
N1 Lu1 C1 29.52(5) . . ?
O2 Lu1 C1 103.02(5) . . ?
O1 Lu1 C1 78.11(5) . . ?
Cl1 Lu1 C1 93.88(4) . . ?
N2 Lu1 C10 28.35(8) . . ?
N1 Lu1 C10 95.09(8) . . ?
O2 Lu1 C10 85.10(7) . . ?
O1 Lu1 C10 102.90(7) . . ?
Cl1 Lu1 C10 142.88(7) . . ?
C1 Lu1 C10 123.11(8) . . ?
N1 Lu1 C7A 147.6(3) . . ?
O2 Lu1 C7A 95.6(2) . . ?
O1 Lu1 C7A 84.2(2) . . ?
Cl1 Lu1 C7A 91.5(3) . . ?
C1 Lu1 C7A 161.1(3) . . ?
C10 Lu1 C7A 54.7(3) . . ?
C4 N1 C1 113.18(16) . . ?
C4 N1 Lu1 141.82(13) . . ?
C1 N1 Lu1 104.97(11) . . ?
C7A N2 C10 142.6(7) . . ?
C10 N2 C7 117.6(2) . . ?
C7A N2 C10A 116.3(9) . . ?
C7 N2 C10A 91.0(6) . . ?
C7A N2 Lu1 110.4(7) . . ?
C10 N2 Lu1 106.92(19) . . ?
C7 N2 Lu1 135.46(17) . . ?
C10A N2 Lu1 133.3(6) . . ?
C13 O1 C16 109.41(14) . . ?
C13 O1 Lu1 120.68(11) . . ?
C16 O1 Lu1 129.82(11) . . ?
C21 O2 C24 105.76(14) . . ?
C21 O2 Lu1 122.62(11) . . ?
C24 O2 Lu1 121.08(11) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.58
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.604
_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_mo_ey16_0m
_database_code_depnum_ccdc_archive 'CCDC 1471674'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H72 N4 Na O2 Sc'
_chemical_formula_weight         612.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.8672(5)
_cell_length_b                   14.8525(5)
_cell_length_c                   19.3804(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3703.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6534
_cell_measurement_theta_min      2.504
_cell_measurement_theta_max      24.58

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.241
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9300
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   I-mus
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36125
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.900
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8160
_reflns_number_gt                6761
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_vrf_PLAT987_mo_ey16_0m          
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement Please Check
RESPONSE: The values for the Flackparamerters are
 0.010(31) by hole-in-one fit to all intensities
 0.039(13) from 2620 selected quotients (Parsons' method).
 Refining with  BASF/TWIN causes a BASF value of 0.012.
 The absolute structure seems to be right and the high Flack parameter causes
 in the low intensities for high theta values which are important 
 for anomalous scattering factors.
;



_computing_data_collection       'APEX II COSMO'
_computing_cell_refinement       'APEX II SAINT'
_computing_data_reduction        'APEX II SAINT'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+0.9831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2620 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.039(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8160
_refine_ls_number_parameters     380
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.79890(17) 0.38931(13) 0.58565(12) 0.0163(5) Uani 1 1 d . . . . .
N2 N 0.57510(17) 0.54201(14) 0.56127(13) 0.0178(5) Uani 1 1 d . . . . .
N3 N 0.79120(16) 0.58700(14) 0.65765(13) 0.0153(5) Uani 1 1 d . . . . .
N4 N 0.59915(17) 0.41075(14) 0.69937(13) 0.0178(5) Uani 1 1 d . . . . .
O1 O 1.08067(16) 0.52253(14) 0.54083(12) 0.0317(5) Uani 1 1 d . . . . .
O2 O 1.08414(15) 0.48084(14) 0.69449(12) 0.0287(5) Uani 1 1 d . . . . .
Na1 Na 0.94161(7) 0.49486(6) 0.61790(6) 0.0186(3) Uani 1 1 d . . . . .
Sc1 Sc 0.68505(4) 0.48199(3) 0.62599(3) 0.01361(12) Uani 1 1 d . . . . .
C1 C 0.7757(2) 0.38075(18) 0.51119(17) 0.0209(7) Uani 1 1 d . . . . .
H1 H 0.7196 0.4258 0.5020 0.025 Uiso 1 1 calc R U . . .
C2 C 0.7298(3) 0.2896(2) 0.48848(19) 0.0295(8) Uani 1 1 d . . . . .
H2A H 0.7837 0.2431 0.4912 0.044 Uiso 1 1 calc R U . . .
H2B H 0.7047 0.2943 0.4409 0.044 Uiso 1 1 calc R U . . .
H2C H 0.6720 0.2735 0.5189 0.044 Uiso 1 1 calc R U . . .
C3 C 0.8652(3) 0.4070(2) 0.46220(18) 0.0296(8) Uani 1 1 d . . . . .
H3A H 0.8929 0.4659 0.4756 0.044 Uiso 1 1 calc R U . . .
H3B H 0.8391 0.4100 0.4148 0.044 Uiso 1 1 calc R U . . .
H3C H 0.9204 0.3617 0.4651 0.044 Uiso 1 1 calc R U . . .
C4 C 0.8422(2) 0.30872(17) 0.61892(18) 0.0222(7) Uani 1 1 d . . . . .
H4 H 0.7914 0.2584 0.6127 0.027 Uiso 1 1 calc R U . . .
C5 C 0.8535(2) 0.32620(19) 0.69605(17) 0.0251(7) Uani 1 1 d . . . . .
H5A H 0.9092 0.3701 0.7038 0.038 Uiso 1 1 calc R U . . .
H5B H 0.8705 0.2697 0.7197 0.038 Uiso 1 1 calc R U . . .
H5C H 0.7880 0.3500 0.7143 0.038 Uiso 1 1 calc R U . . .
C6 C 0.9481(2) 0.2770(2) 0.59091(19) 0.0325(8) Uani 1 1 d . . . . .
H6A H 0.9402 0.2575 0.5429 0.049 Uiso 1 1 calc R U . . .
H6B H 0.9735 0.2267 0.6189 0.049 Uiso 1 1 calc R U . . .
H6C H 0.9980 0.3268 0.5931 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5304(2) 0.54102(19) 0.49106(17) 0.0243(7) Uani 1 1 d . . . . .
H7 H 0.4661 0.5788 0.4924 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4971(3) 0.4465(2) 0.47027(19) 0.0322(8) Uani 1 1 d . . . . .
H8A H 0.5580 0.4069 0.4692 0.048 Uiso 1 1 calc R U . . .
H8B H 0.4650 0.4482 0.4244 0.048 Uiso 1 1 calc R U . . .
H8C H 0.4467 0.4234 0.5038 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6009(3) 0.5810(2) 0.43608(17) 0.0302(8) Uani 1 1 d . . . . .
H9A H 0.6155 0.6441 0.4472 0.045 Uiso 1 1 calc R U . . .
H9B H 0.5665 0.5775 0.3911 0.045 Uiso 1 1 calc R U . . .
H9C H 0.6663 0.5472 0.4345 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5276(2) 0.61019(18) 0.60632(17) 0.0205(7) Uani 1 1 d . . . . .
H10 H 0.5647 0.6060 0.6516 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5415(2) 0.70781(18) 0.58116(18) 0.0269(8) Uani 1 1 d . . . . .
H11A H 0.6148 0.7185 0.5701 0.040 Uiso 1 1 calc R U . . .
H11B H 0.5195 0.7495 0.6175 0.040 Uiso 1 1 calc R U . . .
H11C H 0.4991 0.7176 0.5398 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4119(2) 0.59486(19) 0.62195(19) 0.0269(7) Uani 1 1 d . . . . .
H12A H 0.3718 0.5994 0.5791 0.040 Uiso 1 1 calc R U . . .
H12B H 0.3877 0.6405 0.6547 0.040 Uiso 1 1 calc R U . . .
H12C H 0.4025 0.5348 0.6420 0.040 Uiso 1 1 calc R U . . .
C13 C 0.7746(2) 0.59518(18) 0.73313(16) 0.0190(6) Uani 1 1 d . . . . .
H13 H 0.7265 0.5448 0.7455 0.023 Uiso 1 1 calc R U . . .
C14 C 0.7187(2) 0.68101(18) 0.75623(17) 0.0232(7) Uani 1 1 d . . . . .
H14A H 0.7654 0.7327 0.7508 0.035 Uiso 1 1 calc R U . . .
H14B H 0.6985 0.6753 0.8048 0.035 Uiso 1 1 calc R U . . .
H14C H 0.6565 0.6900 0.7279 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8716(2) 0.5809(2) 0.77817(17) 0.0277(7) Uani 1 1 d . . . . .
H15A H 0.9063 0.5250 0.7645 0.042 Uiso 1 1 calc R U . . .
H15B H 0.8509 0.5770 0.8267 0.042 Uiso 1 1 calc R U . . .
H15C H 0.9193 0.6317 0.7720 0.042 Uiso 1 1 calc R U . . .
C16 C 0.8185(2) 0.67069(15) 0.62166(16) 0.0182(6) Uani 1 1 d . . . . .
H16 H 0.7626 0.7157 0.6314 0.022 Uiso 1 1 calc R U . . .
C17 C 0.9231(2) 0.71359(18) 0.64217(17) 0.0246(7) Uani 1 1 d . . . . .
H17A H 0.9217 0.7294 0.6913 0.037 Uiso 1 1 calc R U . . .
H17B H 0.9347 0.7680 0.6146 0.037 Uiso 1 1 calc R U . . .
H17C H 0.9795 0.6706 0.6336 0.037 Uiso 1 1 calc R U . . .
C18 C 0.8193(2) 0.65341(17) 0.54426(16) 0.0223(6) Uani 1 1 d . . . . .
H18A H 0.8774 0.6136 0.5326 0.034 Uiso 1 1 calc R U . . .
H18B H 0.8271 0.7107 0.5197 0.034 Uiso 1 1 calc R U . . .
H18C H 0.7538 0.6248 0.5306 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5571(2) 0.33471(18) 0.65925(17) 0.0217(7) Uani 1 1 d . . . . .
H19 H 0.5903 0.3387 0.6127 0.026 Uiso 1 1 calc R U . . .
C20 C 0.5848(2) 0.24090(18) 0.68741(19) 0.0316(8) Uani 1 1 d . . . . .
H20A H 0.6598 0.2375 0.6957 0.047 Uiso 1 1 calc R U . . .
H20B H 0.5648 0.1949 0.6537 0.047 Uiso 1 1 calc R U . . .
H20C H 0.5475 0.2305 0.7308 0.047 Uiso 1 1 calc R U . . .
C21 C 0.4391(2) 0.3399(2) 0.64649(18) 0.0292(8) Uani 1 1 d . . . . .
H21A H 0.4213 0.3997 0.6286 0.044 Uiso 1 1 calc R U . . .
H21B H 0.4021 0.3295 0.6899 0.044 Uiso 1 1 calc R U . . .
H21C H 0.4189 0.2939 0.6128 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5619(2) 0.41172(18) 0.77067(16) 0.0220(7) Uani 1 1 d . . . . .
H22 H 0.5064 0.3648 0.7743 0.026 Uiso 1 1 calc R U . . .
C23 C 0.5123(2) 0.50192(19) 0.78994(17) 0.0279(7) Uani 1 1 d . . . . .
H23A H 0.5642 0.5499 0.7860 0.042 Uiso 1 1 calc R U . . .
H23B H 0.4866 0.4992 0.8375 0.042 Uiso 1 1 calc R U . . .
H23C H 0.4542 0.5144 0.7587 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6465(2) 0.3873(2) 0.82362(17) 0.0277(7) Uani 1 1 d . . . . .
H24A H 0.6718 0.3262 0.8146 0.042 Uiso 1 1 calc R U . . .
H24B H 0.6173 0.3902 0.8703 0.042 Uiso 1 1 calc R U . . .
H24C H 0.7043 0.4300 0.8197 0.042 Uiso 1 1 calc R U . . .
C01 C 1.1599(5) 0.4566(3) 0.5279(4) 0.0340(15) Uani 0.877(17) 1 d . . P A 1
H10A H 1.1309 0.3950 0.5307 0.041 Uiso 0.877(17) 1 calc R U P A 1
H10B H 1.2171 0.4623 0.5618 0.041 Uiso 0.877(17) 1 calc R U P A 1
C01A C 1.127(3) 0.439(2) 0.503(3) 0.0340(15) Uani 0.123(17) 1 d . . P A 2
H01A H 1.1615 0.3978 0.5353 0.041 Uiso 0.123(17) 1 calc R U P A 2
H01B H 1.0718 0.4057 0.4776 0.041 Uiso 0.123(17) 1 calc R U P A 2
C02 C 1.1978(3) 0.4761(3) 0.4569(2) 0.0482(10) Uani 1 1 d . . . . .
H02A H 1.1536 0.4466 0.4217 0.058 Uiso 0.877(17) 1 calc R U P A 1
H02B H 1.2706 0.4559 0.4508 0.058 Uiso 0.877(17) 1 calc R U P A 1
H02C H 1.1864 0.4501 0.4105 0.058 Uiso 0.123(17) 1 calc R U P A 2
H02D H 1.2690 0.4597 0.4718 0.058 Uiso 0.123(17) 1 calc R U P A 2
C03 C 1.1896(3) 0.5773(2) 0.4525(2) 0.0444(9) Uani 1 1 d . . . . .
H10E H 1.2571 0.6062 0.4631 0.053 Uiso 1 1 calc R U . . .
H10F H 1.1668 0.5964 0.4059 0.053 Uiso 1 1 calc R U . . .
C04 C 1.1103(3) 0.6009(3) 0.5052(3) 0.0589(13) Uani 1 1 d . . . . .
H10G H 1.1394 0.6454 0.5380 0.071 Uiso 1 1 calc R U . . .
H10H H 1.0489 0.6282 0.4826 0.071 Uiso 1 1 calc R U . . .
C05 C 1.1471(3) 0.5576(2) 0.71076(19) 0.0348(8) Uani 1 1 d . U . . .
H10I H 1.1038 0.6126 0.7137 0.042 Uiso 1 1 calc R U . . .
H10J H 1.2010 0.5668 0.6750 0.042 Uiso 1 1 calc R U . . .
C06 C 1.1962(3) 0.5374(2) 0.77939(19) 0.0376(8) Uani 1 1 d . U . . .
H10K H 1.1533 0.5609 0.8177 0.045 Uiso 1 1 calc R U . . .
H10L H 1.2667 0.5639 0.7825 0.045 Uiso 1 1 calc R U . . .
C07 C 1.2010(3) 0.4352(2) 0.7811(2) 0.0472(10) Uani 1 1 d . U . . .
H10M H 1.2738 0.4140 0.7777 0.057 Uiso 1 1 calc R U . . .
H10N H 1.1703 0.4117 0.8243 0.057 Uiso 1 1 calc R U . . .
C08 C 1.1397(3) 0.4052(3) 0.7202(2) 0.0560(12) Uani 1 1 d . U . . .
H10O H 1.1866 0.3812 0.6842 0.067 Uiso 1 1 calc R U . . .
H10P H 1.0906 0.3570 0.7338 0.067 Uiso 1 1 calc R U . . .


_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
N1 C4 1.470(3) . ?
N1 C1 1.479(4) . ?
N1 Sc1 2.157(2) . ?
N1 Na1 2.494(2) . ?
N2 C10 1.470(4) . ?
N2 C7 1.477(4) . ?
N2 Sc1 2.090(2) . ?
N3 C16 1.468(3) . ?
N3 C13 1.483(4) . ?
N3 Sc1 2.162(2) . ?
N3 Na1 2.492(2) . ?
N4 C22 1.462(4) . ?
N4 C19 1.474(3) . ?
N4 Sc1 2.089(2) . ?
O1 C04 1.406(4) . ?
O1 C01 1.436(4) . ?
O1 C01A 1.56(4) . ?
O1 Na1 2.367(2) . ?
O2 C08 1.422(4) . ?
O2 C05 1.434(4) . ?
O2 Na1 2.369(2) . ?
Na1 C4 3.046(3) . ?
Na1 C16 3.055(3) . ?
Na1 Sc1 3.3104(10) . ?
Sc1 C10 2.806(3) . ?
Sc1 C19 2.813(3) . ?
C1 C2 1.541(4) . ?
C1 C3 1.542(4) . ?
C4 C5 1.524(5) . ?
C4 C6 1.540(4) . ?
C7 C9 1.520(4) . ?
C7 C8 1.523(4) . ?
C10 C12 1.536(4) . ?
C10 C11 1.540(4) . ?
C13 C14 1.531(4) . ?
C13 C15 1.538(4) . ?
C16 C18 1.522(4) . ?
C16 C17 1.541(4) . ?
C19 C20 1.538(4) . ?
C19 C21 1.539(4) . ?
C22 C23 1.531(4) . ?
C22 C24 1.539(4) . ?
C01 C02 1.488(6) . ?
C01A C02 1.39(4) . ?
C02 C03 1.510(5) . ?
C03 C04 1.486(5) . ?
C05 C06 1.503(5) . ?
C06 C07 1.520(5) . ?
C07 C08 1.487(5) . ?

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
C4 N1 C1 115.8(2) . . ?
C4 N1 Sc1 128.21(19) . . ?
C1 N1 Sc1 105.76(16) . . ?
C4 N1 Na1 97.04(15) . . ?
C1 N1 Na1 116.56(16) . . ?
Sc1 N1 Na1 90.46(8) . . ?
C10 N2 C7 113.1(2) . . ?
C10 N2 Sc1 102.63(18) . . ?
C7 N2 Sc1 144.29(18) . . ?
C16 N3 C13 115.7(2) . . ?
C16 N3 Sc1 128.85(19) . . ?
C13 N3 Sc1 104.36(16) . . ?
C16 N3 Na1 97.60(15) . . ?
C13 N3 Na1 117.49(16) . . ?
Sc1 N3 Na1 90.39(8) . . ?
C22 N4 C19 112.7(2) . . ?
C22 N4 Sc1 144.24(17) . . ?
C19 N4 Sc1 102.91(18) . . ?
C04 O1 C01 106.7(3) . . ?
C04 O1 C01A 108.7(14) . . ?
C04 O1 Na1 131.2(2) . . ?
C01 O1 Na1 121.9(2) . . ?
C01A O1 Na1 116.7(14) . . ?
C08 O2 C05 105.5(2) . . ?
C08 O2 Na1 132.7(2) . . ?
C05 O2 Na1 120.35(17) . . ?
O1 Na1 O2 79.94(8) . . ?
O1 Na1 N3 133.37(8) . . ?
O2 Na1 N3 117.12(9) . . ?
O1 Na1 N1 120.51(9) . . ?
O2 Na1 N1 132.21(8) . . ?
N3 Na1 N1 81.42(8) . . ?
O1 Na1 C4 118.63(9) . . ?
O2 Na1 C4 103.95(8) . . ?
N3 Na1 C4 99.81(7) . . ?
N1 Na1 C4 28.61(7) . . ?
O1 Na1 C16 104.99(8) . . ?
O2 Na1 C16 117.49(8) . . ?
N3 Na1 C16 28.44(7) . . ?
N1 Na1 C16 99.30(8) . . ?
C4 Na1 C16 123.92(7) . . ?
O1 Na1 Sc1 142.55(7) . . ?
O2 Na1 Sc1 137.50(7) . . ?
N3 Na1 Sc1 40.77(5) . . ?
N1 Na1 Sc1 40.66(5) . . ?
C4 Na1 Sc1 61.88(5) . . ?
C16 Na1 Sc1 62.04(5) . . ?
N4 Sc1 N2 105.45(9) . . ?
N4 Sc1 N1 106.43(9) . . ?
N2 Sc1 N1 120.95(9) . . ?
N4 Sc1 N3 120.43(9) . . ?
N2 Sc1 N3 106.87(9) . . ?
N1 Sc1 N3 97.71(8) . . ?
N4 Sc1 C10 93.11(9) . . ?
N2 Sc1 C10 30.74(9) . . ?
N1 Sc1 C10 150.93(10) . . ?
N3 Sc1 C10 90.30(8) . . ?
N4 Sc1 C19 30.72(9) . . ?
N2 Sc1 C19 94.18(9) . . ?
N1 Sc1 C19 89.11(8) . . ?
N3 Sc1 C19 149.97(10) . . ?
C10 Sc1 C19 97.82(8) . . ?
N4 Sc1 Na1 126.10(7) . . ?
N2 Sc1 Na1 128.45(7) . . ?
N1 Sc1 Na1 48.88(6) . . ?
N3 Sc1 Na1 48.84(6) . . ?
C10 Sc1 Na1 132.40(6) . . ?
C19 Sc1 Na1 129.76(6) . . ?
N1 C1 C2 115.6(3) . . ?
N1 C1 C3 115.4(2) . . ?
C2 C1 C3 109.4(3) . . ?
N1 C4 C5 109.1(2) . . ?
N1 C4 C6 115.5(3) . . ?
C5 C4 C6 108.3(3) . . ?
N1 C4 Na1 54.35(12) . . ?
C5 C4 Na1 79.16(15) . . ?
C6 C4 Na1 84.48(16) . . ?
N2 C7 C9 114.2(2) . . ?
N2 C7 C8 111.3(2) . . ?
C9 C7 C8 110.1(3) . . ?
N2 C10 C12 114.7(2) . . ?
N2 C10 C11 114.3(2) . . ?
C12 C10 C11 108.3(2) . . ?
N2 C10 Sc1 46.62(12) . . ?
C12 C10 Sc1 124.90(19) . . ?
C11 C10 Sc1 126.71(18) . . ?
N3 C13 C14 115.1(2) . . ?
N3 C13 C15 115.6(2) . . ?
C14 C13 C15 109.3(2) . . ?
N3 C16 C18 109.1(2) . . ?
N3 C16 C17 115.9(2) . . ?
C18 C16 C17 108.6(2) . . ?
N3 C16 Na1 53.96(12) . . ?
C18 C16 Na1 80.15(15) . . ?
C17 C16 Na1 84.65(15) . . ?
N4 C19 C20 114.9(3) . . ?
N4 C19 C21 114.1(2) . . ?
C20 C19 C21 109.4(2) . . ?
N4 C19 Sc1 46.37(12) . . ?
C20 C19 Sc1 130.52(19) . . ?
C21 C19 Sc1 120.07(19) . . ?
N4 C22 C23 112.1(2) . . ?
N4 C22 C24 113.3(2) . . ?
C23 C22 C24 109.8(3) . . ?
O1 C01 C02 105.2(3) . . ?
C02 C01A O1 104(2) . . ?
C01A C02 C03 112.6(14) . . ?
C01 C02 C03 102.9(3) . . ?
C04 C03 C02 104.1(3) . . ?
O1 C04 C03 109.2(3) . . ?
O2 C05 C06 105.9(3) . . ?
C05 C06 C07 103.6(3) . . ?
C08 C07 C06 105.1(3) . . ?
O2 C08 C07 108.0(3) . . ?

_refine_diff_density_max         0.378
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.048

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_mo_ts167_2_0m
_database_code_depnum_ccdc_archive 'CCDC 1471675'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H88 Cl8 N4 O4 Sc4'
_chemical_formula_weight         1152.58

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   11.5846(4)
_cell_length_b                   18.8814(5)
_cell_length_c                   13.1895(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.116(2)
_cell_angle_gamma                90
_cell_volume                     2873.49(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9869
_cell_measurement_theta_min      2.243
_cell_measurement_theta_max      31.19

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    0.862
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9150
_exptl_absorpt_correction_T_max  0.9540
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   I-mus
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70969
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.888
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7136
_reflns_number_gt                5679
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       COSMO
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+1.2777P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7136
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.32070(3) 0.78978(2) 0.42288(2) 0.01337(8) Uani 1 1 d . . . . .
Sc2 Sc 0.35922(3) 0.96317(2) 0.56905(2) 0.01121(7) Uani 1 1 d . . . . .
Cl1 Cl 0.20093(3) 0.90253(2) 0.45206(3) 0.01550(9) Uani 1 1 d . . . . .
Cl2 Cl 0.45366(4) 0.97271(2) 0.38253(3) 0.01548(9) Uani 1 1 d . . . . .
Cl3 Cl 0.48463(4) 0.74491(2) 0.34655(3) 0.02218(10) Uani 1 1 d . . . . .
Cl4 Cl 0.44812(4) 0.83842(2) 0.57389(3) 0.01542(9) Uani 1 1 d . . . . .
O1 O 0.28096(10) 1.06176(6) 0.51812(8) 0.0151(3) Uani 1 1 d . . . . .
O2 O 0.23770(11) 0.80442(7) 0.26928(9) 0.0208(3) Uani 1 1 d . . . . .
N1 N 0.24271(12) 0.70694(7) 0.47447(10) 0.0155(3) Uani 1 1 d . . . . .
N2 N 0.28604(12) 0.95817(7) 0.69911(10) 0.0151(3) Uani 1 1 d . . . . .
C1 C 0.23092(17) 0.63127(9) 0.44783(14) 0.0207(4) Uani 1 1 d . . . . .
H1 H 0.1654 0.6113 0.4833 0.025 Uiso 1 1 calc R U . . .
C2 C 0.20170(19) 0.62255(11) 0.33367(14) 0.0295(5) Uani 1 1 d . . . . .
H2A H 0.1920 0.5721 0.3173 0.044 Uiso 1 1 calc R U . . .
H2B H 0.2647 0.6421 0.2973 0.044 Uiso 1 1 calc R U . . .
H2C H 0.1296 0.6478 0.3129 0.044 Uiso 1 1 calc R U . . .
C3 C 0.33997(18) 0.58863(11) 0.48093(16) 0.0288(5) Uani 1 1 d . . . . .
H3A H 0.3284 0.5391 0.4600 0.043 Uiso 1 1 calc R U . . .
H3B H 0.3554 0.5910 0.5551 0.043 Uiso 1 1 calc R U . . .
H3C H 0.4060 0.6084 0.4489 0.043 Uiso 1 1 calc R U . . .
C4 C 0.19116(15) 0.72896(10) 0.56822(12) 0.0172(4) Uani 1 1 d . . . . .
H4 H 0.2093 0.7805 0.5772 0.021 Uiso 1 1 calc R U . . .
C5 C 0.05935(16) 0.72336(11) 0.55860(15) 0.0258(4) Uani 1 1 d . . . . .
H5A H 0.0366 0.6734 0.5532 0.039 Uiso 1 1 calc R U . . .
H5B H 0.0277 0.7488 0.4976 0.039 Uiso 1 1 calc R U . . .
H5C H 0.0290 0.7443 0.6188 0.039 Uiso 1 1 calc R U . . .
C6 C 0.24329(17) 0.69264(10) 0.66486(13) 0.0229(4) Uani 1 1 d . . . . .
H6A H 0.2257 0.6419 0.6612 0.034 Uiso 1 1 calc R U . . .
H6B H 0.2102 0.7132 0.7240 0.034 Uiso 1 1 calc R U . . .
H6C H 0.3275 0.6994 0.6715 0.034 Uiso 1 1 calc R U . . .
C7 C 0.16811(15) 0.96223(9) 0.73349(13) 0.0189(4) Uani 1 1 d . . . . .
H7 H 0.1761 0.9675 0.8092 0.023 Uiso 1 1 calc R U . . .
C8 C 0.09753(17) 0.89529(10) 0.70758(15) 0.0260(4) Uani 1 1 d . . . . .
H8A H 0.0842 0.8905 0.6335 0.039 Uiso 1 1 calc R U . . .
H8B H 0.0229 0.8985 0.7369 0.039 Uiso 1 1 calc R U . . .
H8C H 0.1402 0.8539 0.7357 0.039 Uiso 1 1 calc R U . . .
C9 C 0.10073(16) 1.02578(10) 0.68883(16) 0.0256(4) Uani 1 1 d . . . . .
H9A H 0.0951 1.0231 0.6143 0.038 Uiso 1 1 calc R U . . .
H9B H 0.1409 1.0695 0.7113 0.038 Uiso 1 1 calc R U . . .
H9C H 0.0227 1.0257 0.7121 0.038 Uiso 1 1 calc R U . . .
C10 C 0.37719(16) 0.93767(10) 0.77940(13) 0.0191(4) Uani 1 1 d . . . . .
H10 H 0.4492 0.9305 0.7441 0.023 Uiso 1 1 calc R U . . .
C11 C 0.35477(18) 0.86713(11) 0.83208(15) 0.0282(5) Uani 1 1 d . . . . .
H11A H 0.2858 0.8715 0.8696 0.042 Uiso 1 1 calc R U . . .
H11B H 0.4219 0.8551 0.8795 0.042 Uiso 1 1 calc R U . . .
H11C H 0.3423 0.8297 0.7808 0.042 Uiso 1 1 calc R U . . .
C12 C 0.40542(18) 0.99648(11) 0.85734(14) 0.0281(5) Uani 1 1 d . . . . .
H12A H 0.4237 1.0402 0.8219 0.042 Uiso 1 1 calc R U . . .
H12B H 0.4723 0.9824 0.9038 0.042 Uiso 1 1 calc R U . . .
H12C H 0.3384 1.0046 0.8963 0.042 Uiso 1 1 calc R U . . .
C13 C 0.30401(16) 1.12668(9) 0.57819(13) 0.0190(4) Uani 1 1 d . . . . .
H13A H 0.3831 1.1446 0.5708 0.023 Uiso 1 1 calc R U . . .
H13B H 0.2957 1.1180 0.6512 0.023 Uiso 1 1 calc R U . . .
C14 C 0.21379(17) 1.17838(10) 0.53422(14) 0.0236(4) Uani 1 1 d . . . . .
H14A H 0.2392 1.2280 0.5460 0.028 Uiso 1 1 calc R U . . .
H14B H 0.1387 1.1711 0.5631 0.028 Uiso 1 1 calc R U . . .
C15 C 0.20610(17) 1.15945(10) 0.42133(14) 0.0228(4) Uani 1 1 d . . . . .
H15A H 0.1329 1.1768 0.3854 0.027 Uiso 1 1 calc R U . . .
H15B H 0.2724 1.1792 0.3881 0.027 Uiso 1 1 calc R U . . .
C16 C 0.21000(17) 1.07920(10) 0.42385(13) 0.0210(4) Uani 1 1 d . . . . .
H16A H 0.1311 1.0593 0.4246 0.025 Uiso 1 1 calc R U . . .
H16B H 0.2456 1.0604 0.3639 0.025 Uiso 1 1 calc R U . . .
C17 C 0.11317(17) 0.80406(12) 0.23892(15) 0.0286(5) Uani 1 1 d . . . . .
H17A H 0.0707 0.8303 0.2889 0.034 Uiso 1 1 calc R U . . .
H17B H 0.0834 0.7549 0.2340 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0992(2) 0.83964(16) 0.13717(19) 0.0536(7) Uani 1 1 d . . . . .
H18A H 0.0994 0.8046 0.0813 0.064 Uiso 0.782(12) 1 calc R U P A 1
H18B H 0.0263 0.8672 0.1287 0.064 Uiso 0.782(12) 1 calc R U P A 1
H18C H 0.0556 0.8083 0.0872 0.064 Uiso 0.218(12) 1 calc R U P A 2
H18D H 0.0546 0.8841 0.1421 0.064 Uiso 0.218(12) 1 calc R U P A 2
C19 C 0.2015(4) 0.8867(3) 0.1393(4) 0.0470(13) Uani 0.782(12) 1 d . . P A 1
H19A H 0.1869 0.9318 0.1744 0.056 Uiso 0.782(12) 1 calc R U P A 1
H19B H 0.2212 0.8974 0.0694 0.056 Uiso 0.782(12) 1 calc R U P A 1
C19A C 0.2123(12) 0.8553(9) 0.1033(9) 0.038(4) Uani 0.218(12) 1 d . . P A 2
H19C H 0.2148 0.9044 0.0771 0.046 Uiso 0.218(12) 1 calc R U P A 2
H19D H 0.2307 0.8222 0.0488 0.046 Uiso 0.218(12) 1 calc R U P A 2
C20 C 0.29617(19) 0.84620(11) 0.19629(14) 0.0304(5) Uani 1 1 d . . . . .
H20A H 0.3360 0.8151 0.1500 0.037 Uiso 0.782(12) 1 calc R U P A 1
H20B H 0.3538 0.8786 0.2316 0.037 Uiso 0.782(12) 1 calc R U P A 1
H20C H 0.3669 0.8215 0.1783 0.037 Uiso 0.218(12) 1 calc R U P A 2
H20D H 0.3188 0.8930 0.2257 0.037 Uiso 0.218(12) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 N1 1.9584(14) . ?
Sc1 O2 2.1813(12) . ?
Sc1 Cl3 2.3830(5) . ?
Sc1 Cl4 2.5426(5) . ?
Sc1 Cl1 2.5886(5) . ?
Sc1 C4 2.7854(17) . ?
Sc2 N2 1.9824(14) . ?
Sc2 O1 2.1516(12) . ?
Sc2 Cl2 2.5150(5) 3_676 ?
Sc2 Cl1 2.5594(5) . ?
Sc2 Cl4 2.5693(5) . ?
Sc2 Cl2 2.7859(5) . ?
Sc2 C10 2.8053(17) . ?
Cl2 Sc2 2.5150(5) 3_676 ?
O1 C16 1.466(2) . ?
O1 C13 1.471(2) . ?
O2 C20 1.458(2) . ?
O2 C17 1.462(2) . ?
N1 C1 1.475(2) . ?
N1 C4 1.480(2) . ?
N2 C10 1.479(2) . ?
N2 C7 1.479(2) . ?
C1 C2 1.522(3) . ?
C1 C3 1.528(3) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.524(2) . ?
C4 C5 1.525(3) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.521(3) . ?
C7 C8 1.527(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.529(3) . ?
C10 C11 1.535(3) . ?
C10 H10 1.0000 . ?
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 1.508(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.526(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.516(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.497(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19A 1.452(14) . ?
C18 C19 1.480(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C19 C20 1.485(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19A C20 1.505(12) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 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
N1 Sc1 O2 104.19(5) . . ?
N1 Sc1 Cl3 105.82(4) . . ?
O2 Sc1 Cl3 87.39(4) . . ?
N1 Sc1 Cl4 105.66(4) . . ?
O2 Sc1 Cl4 149.18(4) . . ?
Cl3 Sc1 Cl4 91.750(18) . . ?
N1 Sc1 Cl1 109.58(4) . . ?
O2 Sc1 Cl1 80.57(4) . . ?
Cl3 Sc1 Cl1 144.40(2) . . ?
Cl4 Sc1 Cl1 82.409(16) . . ?
O2 Sc1 C4 118.13(5) . . ?
Cl3 Sc1 C4 130.00(4) . . ?
Cl4 Sc1 C4 85.45(4) . . ?
Cl1 Sc1 C4 84.72(4) . . ?
N2 Sc2 O1 96.35(5) . . ?
N2 Sc2 Cl2 103.22(4) . 3_676 ?
O1 Sc2 Cl2 89.57(3) . 3_676 ?
N2 Sc2 Cl1 99.30(4) . . ?
O1 Sc2 Cl1 86.53(3) . . ?
Cl2 Sc2 Cl1 157.435(18) 3_676 . ?
N2 Sc2 Cl4 97.83(4) . . ?
O1 Sc2 Cl4 163.27(3) . . ?
Cl2 Sc2 Cl4 95.767(17) 3_676 . ?
Cl1 Sc2 Cl4 82.463(16) . . ?
N2 Sc2 Cl2 177.63(4) . . ?
O1 Sc2 Cl2 81.73(3) . . ?
Cl2 Sc2 Cl2 78.210(16) 3_676 . ?
Cl1 Sc2 Cl2 79.235(15) . . ?
Cl4 Sc2 Cl2 83.865(15) . . ?
O1 Sc2 C10 116.70(5) . . ?
Cl2 Sc2 C10 81.10(4) 3_676 . ?
Cl1 Sc2 C10 120.36(4) . . ?
Cl4 Sc2 C10 79.85(4) . . ?
Cl2 Sc2 C10 152.14(4) . . ?
Sc2 Cl1 Sc1 95.327(17) . . ?
Sc2 Cl2 Sc2 101.790(16) 3_676 . ?
Sc1 Cl4 Sc2 96.220(17) . . ?
C16 O1 C13 109.32(12) . . ?
C16 O1 Sc2 130.40(10) . . ?
C13 O1 Sc2 120.10(10) . . ?
C20 O2 C17 109.08(14) . . ?
C20 O2 Sc1 119.33(11) . . ?
C17 O2 Sc1 126.59(10) . . ?
C1 N1 C4 115.82(13) . . ?
C1 N1 Sc1 136.62(11) . . ?
C4 N1 Sc1 107.39(10) . . ?
C10 N2 C7 114.45(13) . . ?
C10 N2 Sc2 107.40(10) . . ?
C7 N2 Sc2 137.79(11) . . ?
N1 C1 C2 110.37(15) . . ?
N1 C1 C3 112.68(15) . . ?
C2 C1 C3 109.32(16) . . ?
N1 C1 H1 108.1 . . ?
C2 C1 H1 108.1 . . ?
C3 C1 H1 108.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C6 114.39(14) . . ?
N1 C4 C5 112.76(14) . . ?
C6 C4 C5 110.96(15) . . ?
C6 C4 Sc1 124.29(12) . . ?
C5 C4 Sc1 124.64(12) . . ?
N1 C4 H4 106.0 . . ?
C6 C4 H4 106.0 . . ?
C5 C4 H4 106.0 . . ?
Sc1 C4 H4 63.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C9 112.22(14) . . ?
N2 C7 C8 112.27(14) . . ?
C9 C7 C8 108.67(16) . . ?
N2 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C12 112.81(15) . . ?
N2 C10 C11 114.36(15) . . ?
C12 C10 C11 111.14(15) . . ?
C12 C10 Sc2 122.20(12) . . ?
C11 C10 Sc2 126.59(12) . . ?
N2 C10 H10 105.9 . . ?
C12 C10 H10 105.9 . . ?
C11 C10 H10 105.9 . . ?
Sc2 C10 H10 63.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C14 104.24(14) . . ?
O1 C13 H13A 110.9 . . ?
C14 C13 H13A 110.9 . . ?
O1 C13 H13B 110.9 . . ?
C14 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
C13 C14 C15 101.64(14) . . ?
C13 C14 H14A 111.4 . . ?
C15 C14 H14A 111.4 . . ?
C13 C14 H14B 111.4 . . ?
C15 C14 H14B 111.4 . . ?
H14A C14 H14B 109.3 . . ?
C16 C15 C14 102.34(14) . . ?
C16 C15 H15A 111.3 . . ?
C14 C15 H15A 111.3 . . ?
C16 C15 H15B 111.3 . . ?
C14 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
O1 C16 C15 104.87(14) . . ?
O1 C16 H16A 110.8 . . ?
C15 C16 H16A 110.8 . . ?
O1 C16 H16B 110.8 . . ?
C15 C16 H16B 110.8 . . ?
H16A C16 H16B 108.8 . . ?
O2 C17 C18 105.59(17) . . ?
O2 C17 H17A 110.6 . . ?
C18 C17 H17A 110.6 . . ?
O2 C17 H17B 110.6 . . ?
C18 C17 H17B 110.6 . . ?
H17A C17 H17B 108.8 . . ?
C19A C18 C17 109.8(4) . . ?
C19 C18 C17 103.3(2) . . ?
C19 C18 H18A 111.1 . . ?
C17 C18 H18A 111.1 . . ?
C19 C18 H18B 111.1 . . ?
C17 C18 H18B 111.1 . . ?
H18A C18 H18B 109.1 . . ?
C19A C18 H18C 109.7 . . ?
C17 C18 H18C 109.7 . . ?
C19A C18 H18D 109.7 . . ?
C17 C18 H18D 109.7 . . ?
H18C C18 H18D 108.2 . . ?
C18 C19 C20 104.7(3) . . ?
C18 C19 H19A 110.8 . . ?
C20 C19 H19A 110.8 . . ?
C18 C19 H19B 110.8 . . ?
C20 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
C18 C19A C20 105.1(7) . . ?
C18 C19A H19C 110.7 . . ?
C20 C19A H19C 110.7 . . ?
C18 C19A H19D 110.7 . . ?
C20 C19A H19D 110.7 . . ?
H19C C19A H19D 108.8 . . ?
O2 C20 C19 104.3(2) . . ?
O2 C20 C19A 107.2(5) . . ?
O2 C20 H20A 110.9 . . ?
C19 C20 H20A 110.9 . . ?
O2 C20 H20B 110.9 . . ?
C19 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
O2 C20 H20C 110.3 . . ?
C19A C20 H20C 110.3 . . ?
O2 C20 H20D 110.3 . . ?
C19A C20 H20D 110.3 . . ?
H20C C20 H20D 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 138.74(16) . . . . ?
Sc1 N1 C1 C2 -46.7(2) . . . . ?
C4 N1 C1 C3 -98.74(18) . . . . ?
Sc1 N1 C1 C3 75.8(2) . . . . ?
C1 N1 C4 C6 61.2(2) . . . . ?
Sc1 N1 C4 C6 -114.89(14) . . . . ?
C1 N1 C4 C5 -66.9(2) . . . . ?
Sc1 N1 C4 C5 117.07(14) . . . . ?
C1 N1 C4 Sc1 176.07(18) . . . . ?
C10 N2 C7 C9 139.02(16) . . . . ?
Sc2 N2 C7 C9 -48.9(2) . . . . ?
C10 N2 C7 C8 -98.22(17) . . . . ?
Sc2 N2 C7 C8 73.8(2) . . . . ?
C7 N2 C10 C12 -72.22(19) . . . . ?
Sc2 N2 C10 C12 113.37(14) . . . . ?
C7 N2 C10 C11 56.09(19) . . . . ?
Sc2 N2 C10 C11 -118.32(14) . . . . ?
C7 N2 C10 Sc2 174.41(17) . . . . ?
C16 O1 C13 C14 17.92(18) . . . . ?
Sc2 O1 C13 C14 -166.43(11) . . . . ?
O1 C13 C14 C15 -36.58(18) . . . . ?
C13 C14 C15 C16 41.48(19) . . . . ?
C13 O1 C16 C15 8.44(18) . . . . ?
Sc2 O1 C16 C15 -166.62(11) . . . . ?
C14 C15 C16 O1 -30.99(18) . . . . ?
C20 O2 C17 C18 7.0(2) . . . . ?
Sc1 O2 C17 C18 161.42(15) . . . . ?
O2 C17 C18 C19A 4.8(8) . . . . ?
O2 C17 C18 C19 -26.5(3) . . . . ?
C19A C18 C19 C20 -70.3(9) . . . . ?
C17 C18 C19 C20 36.2(4) . . . . ?
C19 C18 C19A C20 68.5(10) . . . . ?
C17 C18 C19A C20 -14.2(12) . . . . ?
C17 O2 C20 C19 15.4(3) . . . . ?
Sc1 O2 C20 C19 -141.2(3) . . . . ?
C17 O2 C20 C19A -15.8(7) . . . . ?
Sc1 O2 C20 C19A -172.4(7) . . . . ?
C18 C19 C20 O2 -32.1(4) . . . . ?
C18 C19 C20 C19A 67.6(11) . . . . ?
C18 C19A C20 O2 18.2(12) . . . . ?
C18 C19A C20 C19 -70.8(11) . . . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_ts166
_database_code_depnum_ccdc_archive 'CCDC 1471676'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H64 N4 Na O Sc'
_chemical_formula_weight         540.78

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Sc Sc 0.2519 0.3716 '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'

_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                   15.7249(3)
_cell_length_b                   20.4979(4)
_cell_length_c                   20.6858(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6700(10)
_cell_angle_gamma                90.00
_cell_volume                     6653.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1355
_cell_measurement_theta_min      5.11
_cell_measurement_theta_max      57.81

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9523
_exptl_absorpt_correction_T_max  0.9567
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'SMART APEX II DUO'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            98785
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         27.10
_reflns_number_total             14680
_reflns_number_gt                9618
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COSMO
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0365P)²+2.0022P] 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         14680
_refine_ls_number_parameters     663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C01 C 0.04439(14) 0.46926(13) 0.67871(11) 0.0359(6) Uani 1 1 d . . .
H01A H 0.0561 0.5104 0.6559 0.043 Uiso 1 1 calc R . .
H01B H 0.0955 0.4410 0.6784 0.043 Uiso 1 1 calc R . .
C1 C 0.14411(12) 0.27000(10) 0.55673(9) 0.0210(5) Uani 1 1 d . . .
H1 H 0.1136 0.2273 0.5526 0.025 Uiso 1 1 calc R . .
C02 C 0.02304(13) 0.48307(11) 0.74664(10) 0.0277(5) Uani 1 1 d . . .
H02A H 0.0526 0.5227 0.7638 0.033 Uiso 1 1 calc R . .
H02B H 0.0380 0.4458 0.7756 0.033 Uiso 1 1 calc R . .
C2 C 0.14242(14) 0.28821(12) 0.62888(10) 0.0323(6) Uani 1 1 d . . .
H2A H 0.1743 0.3288 0.6371 0.049 Uiso 1 1 calc R . .
H2B H 0.1686 0.2531 0.6555 0.049 Uiso 1 1 calc R . .
H2C H 0.0833 0.2944 0.6400 0.049 Uiso 1 1 calc R . .
C3 C 0.23589(12) 0.25497(11) 0.54000(11) 0.0299(5) Uani 1 1 d . . .
H3A H 0.2364 0.2435 0.4940 0.045 Uiso 1 1 calc R . .
H3B H 0.2580 0.2183 0.5665 0.045 Uiso 1 1 calc R . .
H3C H 0.2717 0.2935 0.5488 0.045 Uiso 1 1 calc R . .
C03 C -0.07259(13) 0.49323(10) 0.73912(10) 0.0245(5) Uani 1 1 d . . .
H03A H -0.0995 0.4839 0.7801 0.029 Uiso 1 1 calc R . .
H03B H -0.0868 0.5384 0.7252 0.029 Uiso 1 1 calc R . .
C4 C 0.14497(12) 0.36787(9) 0.48556(9) 0.0174(4) Uani 1 1 d . . .
H4 H 0.1910 0.3484 0.4604 0.021 Uiso 1 1 calc R . .
C04 C -0.10038(13) 0.44454(10) 0.68721(10) 0.0247(5) Uani 1 1 d . . .
H04A H -0.1154 0.4024 0.7069 0.030 Uiso 1 1 calc R . .
H04B H -0.1507 0.4610 0.6609 0.030 Uiso 1 1 calc R . .
C5 C 0.18699(13) 0.41487(10) 0.53586(10) 0.0252(5) Uani 1 1 d . . .
H5A H 0.1431 0.4346 0.5611 0.038 Uiso 1 1 calc R . .
H5B H 0.2172 0.4492 0.5136 0.038 Uiso 1 1 calc R . .
H5C H 0.2275 0.3908 0.5649 0.038 Uiso 1 1 calc R . .
C05 C 0.52656(14) 0.73651(11) 0.92712(10) 0.0311(5) Uani 1 1 d . . .
H05A H 0.5102 0.7702 0.8943 0.037 Uiso 1 1 calc R . .
H05B H 0.5808 0.7162 0.9159 0.037 Uiso 1 1 calc R . .
C06 C 0.53529(13) 0.76582(11) 0.99352(10) 0.0270(5) Uani 1 1 d . . .
H06A H 0.5600 0.8102 0.9927 0.032 Uiso 1 1 calc R . .
H06B H 0.5708 0.7382 1.0238 0.032 Uiso 1 1 calc R . .
C6 C 0.08718(13) 0.40806(10) 0.43890(10) 0.0234(5) Uani 1 1 d . . .
H6A H 0.0561 0.3789 0.4082 0.035 Uiso 1 1 calc R . .
H6B H 0.1218 0.4385 0.4152 0.035 Uiso 1 1 calc R . .
H6C H 0.0465 0.4326 0.4633 0.035 Uiso 1 1 calc R . .
C07 C 0.44346(14) 0.76743(11) 1.01148(11) 0.0327(6) Uani 1 1 d . . .
H07A H 0.4398 0.7661 1.0591 0.039 Uiso 1 1 calc R . .
H07B H 0.4140 0.8070 0.9941 0.039 Uiso 1 1 calc R . .
C7 C -0.09222(12) 0.13542(9) 0.45687(9) 0.0197(4) Uani 1 1 d . . .
H7 H -0.1170 0.1749 0.4344 0.024 Uiso 1 1 calc R . .
C08 C 0.40616(15) 0.70670(12) 0.98005(13) 0.0424(7) Uani 1 1 d . . .
H08A H 0.4034 0.6714 1.0125 0.051 Uiso 1 1 calc R . .
H08B H 0.3478 0.7154 0.9613 0.051 Uiso 1 1 calc R . .
C8 C -0.07986(14) 0.08468(10) 0.40399(10) 0.0274(5) Uani 1 1 d . . .
H8A H -0.0384 0.1010 0.3745 0.041 Uiso 1 1 calc R . .
H8B H -0.1344 0.0766 0.3797 0.041 Uiso 1 1 calc R . .
H8C H -0.0588 0.0439 0.4239 0.041 Uiso 1 1 calc R . .
C9 C -0.16012(14) 0.11062(11) 0.50115(11) 0.0311(5) Uani 1 1 d . . .
H9A H -0.1405 0.0699 0.5220 0.047 Uiso 1 1 calc R . .
H9B H -0.2135 0.1027 0.4753 0.047 Uiso 1 1 calc R . .
H9C H -0.1696 0.1435 0.5344 0.047 Uiso 1 1 calc R . .
C10 C 0.03162(13) 0.10315(10) 0.52771(10) 0.0229(5) Uani 1 1 d . . .
H10 H -0.0017 0.0626 0.5170 0.028 Uiso 1 1 calc R . .
C11 C 0.03165(15) 0.11226(11) 0.60118(10) 0.0323(6) Uani 1 1 d . . .
H11A H 0.0633 0.1519 0.6138 0.048 Uiso 1 1 calc R . .
H11B H 0.0588 0.0745 0.6230 0.048 Uiso 1 1 calc R . .
H11C H -0.0272 0.1162 0.6138 0.048 Uiso 1 1 calc R . .
C12 C 0.12158(13) 0.09156(10) 0.50629(11) 0.0316(5) Uani 1 1 d . . .
H12A H 0.1187 0.0799 0.4602 0.047 Uiso 1 1 calc R . .
H12B H 0.1483 0.0559 0.5318 0.047 Uiso 1 1 calc R . .
H12C H 0.1554 0.1314 0.5131 0.047 Uiso 1 1 calc R . .
C13 C -0.16900(12) 0.28652(10) 0.53941(9) 0.0213(5) Uani 1 1 d . . .
H13 H -0.2074 0.2513 0.5210 0.026 Uiso 1 1 calc R . .
C14 C -0.22525(13) 0.34192(11) 0.56226(11) 0.0337(6) Uani 1 1 d . . .
H14A H -0.1892 0.3785 0.5775 0.051 Uiso 1 1 calc R . .
H14B H -0.2584 0.3263 0.5977 0.051 Uiso 1 1 calc R . .
H14C H -0.2641 0.3564 0.5262 0.051 Uiso 1 1 calc R . .
C15 C -0.11835(13) 0.25853(11) 0.59853(9) 0.0270(5) Uani 1 1 d . . .
H15A H -0.0770 0.2266 0.5844 0.040 Uiso 1 1 calc R . .
H15B H -0.1574 0.2372 0.6269 0.040 Uiso 1 1 calc R . .
H15C H -0.0881 0.2939 0.6222 0.040 Uiso 1 1 calc R . .
C16 C -0.15102(12) 0.33145(9) 0.42967(9) 0.0192(4) Uani 1 1 d . . .
H16 H -0.1109 0.3217 0.3953 0.023 Uiso 1 1 calc R . .
C17 C -0.23555(12) 0.29943(10) 0.40587(10) 0.0250(5) Uani 1 1 d . . .
H17A H -0.2298 0.2519 0.4083 0.038 Uiso 1 1 calc R . .
H17B H -0.2501 0.3124 0.3609 0.038 Uiso 1 1 calc R . .
H17C H -0.2807 0.3136 0.4332 0.038 Uiso 1 1 calc R . .
C18 C -0.16056(13) 0.40595(10) 0.42929(12) 0.0320(6) Uani 1 1 d . . .
H18A H -0.2009 0.4189 0.4612 0.048 Uiso 1 1 calc R . .
H18B H -0.1819 0.4204 0.3861 0.048 Uiso 1 1 calc R . .
H18C H -0.1050 0.4261 0.4404 0.048 Uiso 1 1 calc R . .
C19 C -0.01583(13) 0.25996(10) 0.29714(9) 0.0232(5) Uani 1 1 d . . .
H19 H 0.0233 0.2396 0.2667 0.028 Uiso 1 1 calc R . .
C20 C -0.09990(14) 0.22235(11) 0.29063(10) 0.0285(5) Uani 1 1 d . . .
H20A H -0.0889 0.1759 0.2987 0.043 Uiso 1 1 calc R . .
H20B H -0.1263 0.2281 0.2468 0.043 Uiso 1 1 calc R . .
H20C H -0.1384 0.2390 0.3222 0.043 Uiso 1 1 calc R . .
C21 C -0.03081(15) 0.33087(11) 0.27503(10) 0.0335(6) Uani 1 1 d . . .
H21A H -0.0724 0.3514 0.3019 0.050 Uiso 1 1 calc R . .
H21B H -0.0526 0.3314 0.2296 0.050 Uiso 1 1 calc R . .
H21C H 0.0231 0.3550 0.2796 0.050 Uiso 1 1 calc R . .
C22 C 0.11664(13) 0.23780(10) 0.36209(10) 0.0238(5) Uani 1 1 d . . .
H22 H 0.1390 0.2374 0.4084 0.029 Uiso 1 1 calc R . .
C23 C 0.13450(14) 0.16947(11) 0.33558(11) 0.0322(5) Uani 1 1 d . . .
H23A H 0.1021 0.1370 0.3586 0.048 Uiso 1 1 calc R . .
H23B H 0.1955 0.1599 0.3420 0.048 Uiso 1 1 calc R . .
H23C H 0.1173 0.1679 0.2892 0.048 Uiso 1 1 calc R . .
C24 C 0.17130(14) 0.28763(11) 0.32787(11) 0.0330(6) Uani 1 1 d . . .
H24A H 0.1548 0.2878 0.2814 0.049 Uiso 1 1 calc R . .
H24B H 0.2316 0.2757 0.3346 0.049 Uiso 1 1 calc R . .
H24C H 0.1624 0.3312 0.3458 0.049 Uiso 1 1 calc R . .
C50 C 0.45401(13) 0.33356(10) 0.77244(10) 0.0263(5) Uani 1 1 d . . .
H50 H 0.4909 0.2956 0.7627 0.032 Uiso 1 1 calc R . .
C51 C 0.37752(14) 0.33259(11) 0.72300(11) 0.0309(5) Uani 1 1 d . . .
H51A H 0.3403 0.3697 0.7307 0.046 Uiso 1 1 calc R . .
H51B H 0.3457 0.2919 0.7274 0.046 Uiso 1 1 calc R . .
H51C H 0.3975 0.3355 0.6792 0.046 Uiso 1 1 calc R . .
C52 C 0.42365(15) 0.32330(11) 0.84110(11) 0.0369(6) Uani 1 1 d . . .
H52A H 0.4731 0.3222 0.8724 0.055 Uiso 1 1 calc R . .
H52B H 0.3927 0.2819 0.8427 0.055 Uiso 1 1 calc R . .
H52C H 0.3859 0.3592 0.8518 0.055 Uiso 1 1 calc R . .
C53 C 0.59754(12) 0.37872(10) 0.76496(9) 0.0205(5) Uani 1 1 d . . .
H53 H 0.6261 0.4221 0.7620 0.025 Uiso 1 1 calc R . .
C54 C 0.63893(14) 0.34599(11) 0.82597(10) 0.0290(5) Uani 1 1 d . . .
H54A H 0.6262 0.3715 0.8643 0.044 Uiso 1 1 calc R . .
H54B H 0.7008 0.3439 0.8227 0.044 Uiso 1 1 calc R . .
H54C H 0.6162 0.3017 0.8298 0.044 Uiso 1 1 calc R . .
C55 C 0.62209(14) 0.34034(11) 0.70541(10) 0.0318(5) Uani 1 1 d . . .
H55A H 0.5974 0.2965 0.7064 0.048 Uiso 1 1 calc R . .
H55B H 0.6843 0.3370 0.7057 0.048 Uiso 1 1 calc R . .
H55C H 0.6003 0.3629 0.6660 0.048 Uiso 1 1 calc R . .
C56 C 0.64951(12) 0.57026(10) 0.79468(10) 0.0205(5) Uani 1 1 d . . .
H56 H 0.6308 0.5646 0.7479 0.025 Uiso 1 1 calc R . .
C57 C 0.73916(12) 0.54086(11) 0.80171(11) 0.0303(5) Uani 1 1 d . . .
H57A H 0.7639 0.5485 0.8458 0.045 Uiso 1 1 calc R . .
H57B H 0.7750 0.5614 0.7705 0.045 Uiso 1 1 calc R . .
H57C H 0.7359 0.4938 0.7934 0.045 Uiso 1 1 calc R . .
C58 C 0.65465(13) 0.64429(10) 0.80488(10) 0.0268(5) Uani 1 1 d . . .
H58A H 0.5976 0.6633 0.7979 0.040 Uiso 1 1 calc R . .
H58B H 0.6925 0.6633 0.7741 0.040 Uiso 1 1 calc R . .
H58C H 0.6771 0.6536 0.8492 0.040 Uiso 1 1 calc R . .
C59 C 0.61280(13) 0.51060(10) 0.89442(9) 0.0236(5) Uani 1 1 d . . .
H59 H 0.6613 0.4801 0.8884 0.028 Uiso 1 1 calc R . .
C60 C 0.54106(14) 0.47155(11) 0.92143(10) 0.0280(5) Uani 1 1 d . . .
H60A H 0.4952 0.5012 0.9324 0.042 Uiso 1 1 calc R . .
H60B H 0.5627 0.4482 0.9604 0.042 Uiso 1 1 calc R . .
H60C H 0.5189 0.4401 0.8889 0.042 Uiso 1 1 calc R . .
C61 C 0.64334(15) 0.56237(11) 0.94484(10) 0.0343(6) Uani 1 1 d . . .
H61A H 0.6917 0.5864 0.9289 0.051 Uiso 1 1 calc R . .
H61B H 0.6611 0.5408 0.9858 0.051 Uiso 1 1 calc R . .
H61C H 0.5967 0.5928 0.9518 0.051 Uiso 1 1 calc R . .
C62 C 0.44403(12) 0.49150(10) 0.62458(9) 0.0198(5) Uani 1 1 d . . .
H62 H 0.4050 0.4783 0.6586 0.024 Uiso 1 1 calc R . .
C63 C 0.45566(14) 0.43067(10) 0.58295(10) 0.0281(5) Uani 1 1 d . . .
H63A H 0.4927 0.4412 0.5481 0.042 Uiso 1 1 calc R . .
H63B H 0.4000 0.4162 0.5642 0.042 Uiso 1 1 calc R . .
H63C H 0.4817 0.3958 0.6099 0.042 Uiso 1 1 calc R . .
C64 C 0.39621(13) 0.54406(11) 0.58390(10) 0.0260(5) Uani 1 1 d . . .
H64A H 0.3861 0.5820 0.6112 0.039 Uiso 1 1 calc R . .
H64B H 0.3415 0.5265 0.5663 0.039 Uiso 1 1 calc R . .
H64C H 0.4305 0.5572 0.5482 0.039 Uiso 1 1 calc R . .
C65 C 0.58628(12) 0.53744(11) 0.61563(9) 0.0237(5) Uani 1 1 d . . .
H65 H 0.5631 0.5270 0.5707 0.028 Uiso 1 1 calc R . .
C66 C 0.67143(13) 0.50150(11) 0.62592(10) 0.0313(5) Uani 1 1 d . . .
H66A H 0.6949 0.5085 0.6704 0.047 Uiso 1 1 calc R . .
H66B H 0.7114 0.5182 0.5955 0.047 Uiso 1 1 calc R . .
H66C H 0.6625 0.4547 0.6185 0.047 Uiso 1 1 calc R . .
C67 C 0.60073(14) 0.61116(11) 0.61834(11) 0.0342(6) Uani 1 1 d . . .
H67A H 0.5464 0.6337 0.6089 0.051 Uiso 1 1 calc R . .
H67B H 0.6409 0.6236 0.5862 0.051 Uiso 1 1 calc R . .
H67C H 0.6242 0.6234 0.6617 0.051 Uiso 1 1 calc R . .
C68 C 0.32509(12) 0.49460(10) 0.79759(9) 0.0191(4) Uani 1 1 d . . .
H68 H 0.3579 0.4528 0.7990 0.023 Uiso 1 1 calc R . .
C69 C 0.24972(12) 0.48305(10) 0.74825(10) 0.0255(5) Uani 1 1 d . . .
H69A H 0.2119 0.5211 0.7473 0.038 Uiso 1 1 calc R . .
H69B H 0.2181 0.4443 0.7607 0.038 Uiso 1 1 calc R . .
H69C H 0.2709 0.4764 0.7052 0.038 Uiso 1 1 calc R . .
C70 C 0.29263(14) 0.50227(11) 0.86590(10) 0.0304(5) Uani 1 1 d . . .
H70A H 0.3412 0.5080 0.8975 0.046 Uiso 1 1 calc R . .
H70B H 0.2607 0.4632 0.8768 0.046 Uiso 1 1 calc R . .
H70C H 0.2554 0.5405 0.8668 0.046 Uiso 1 1 calc R . .
C71 C 0.34793(12) 0.60389(9) 0.74866(9) 0.0181(4) Uani 1 1 d . . .
H71 H 0.3156 0.5902 0.7077 0.022 Uiso 1 1 calc R . .
C72 C 0.28677(13) 0.64257(10) 0.78904(10) 0.0269(5) Uani 1 1 d . . .
H72A H 0.2362 0.6161 0.7957 0.040 Uiso 1 1 calc R . .
H72B H 0.2696 0.6828 0.7661 0.040 Uiso 1 1 calc R . .
H72C H 0.3154 0.6536 0.8311 0.040 Uiso 1 1 calc R . .
C73 C 0.41915(12) 0.64969(10) 0.73031(10) 0.0227(5) Uani 1 1 d . . .
H73A H 0.4451 0.6704 0.7695 0.034 Uiso 1 1 calc R . .
H73B H 0.3955 0.6834 0.7007 0.034 Uiso 1 1 calc R . .
H73C H 0.4625 0.6247 0.7090 0.034 Uiso 1 1 calc R . .
O1 O -0.02862(8) 0.43660(7) 0.64744(6) 0.0249(3) Uani 1 1 d . . .
O2 O 0.46033(9) 0.68789(7) 0.93011(7) 0.0283(4) Uani 1 1 d . . .
N1 N 0.09574(9) 0.31407(7) 0.51171(7) 0.0152(4) Uani 1 1 d . . .
N2 N -0.01181(10) 0.15681(7) 0.49136(7) 0.0173(4) Uani 1 1 d . . .
N3 N -0.10978(9) 0.30416(7) 0.48988(7) 0.0150(4) Uani 1 1 d . . .
N4 N 0.02551(10) 0.25456(8) 0.36282(7) 0.0173(4) Uani 1 1 d . . .
N5 N 0.50583(10) 0.39294(7) 0.76710(7) 0.0176(4) Uani 1 1 d . . .
N6 N 0.58400(10) 0.53646(8) 0.83036(7) 0.0170(4) Uani 1 1 d . . .
N7 N 0.52313(10) 0.51457(8) 0.65974(7) 0.0169(4) Uani 1 1 d . . .
N8 N 0.38630(9) 0.54489(7) 0.77922(7) 0.0151(4) Uani 1 1 d . . .
Na1 Na -0.01792(5) 0.37435(4) 0.55735(4) 0.02309(19) Uani 1 1 d . . .
Na2 Na 0.46600(5) 0.59941(4) 0.86556(4) 0.02358(19) Uani 1 1 d . . .
Sc1 Sc 0.00106(2) 0.252753(17) 0.460704(16) 0.01220(9) Uani 1 1 d . . .
Sc2 Sc 0.50066(2) 0.493697(17) 0.755341(16) 0.01247(9) Uani 1 1 d . . .


_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
C01 O1 1.446(2) . ?
C01 C02 1.493(3) . ?
C1 N1 1.473(2) . ?
C1 C3 1.537(3) . ?
C1 C2 1.540(3) . ?
C02 C03 1.516(3) . ?
C03 C04 1.510(3) . ?
C4 N1 1.470(2) . ?
C4 C6 1.524(3) . ?
C4 C5 1.536(3) . ?
C4 Na1 3.045(2) . ?
C04 O1 1.448(2) . ?
C05 O2 1.446(2) . ?
C05 C06 1.497(3) . ?
C06 C07 1.514(3) . ?
C07 C08 1.506(3) . ?
C7 N2 1.478(2) . ?
C7 C8 1.531(3) . ?
C7 C9 1.537(3) . ?
C7 Sc1 2.8156(19) . ?
C08 O2 1.433(3) . ?
C10 N2 1.475(2) . ?
C10 C12 1.528(3) . ?
C10 C11 1.531(3) . ?
C13 N3 1.473(2) . ?
C13 C15 1.528(3) . ?
C13 C14 1.533(3) . ?
C13 Na1 2.985(2) . ?
C16 N3 1.477(2) . ?
C16 C18 1.534(3) . ?
C16 C17 1.535(3) . ?
C19 N4 1.472(2) . ?
C19 C20 1.529(3) . ?
C19 C21 1.537(3) . ?
C22 N4 1.475(2) . ?
C22 C24 1.536(3) . ?
C22 C23 1.537(3) . ?
C22 Sc1 2.834(2) . ?
C50 N5 1.473(2) . ?
C50 C51 1.528(3) . ?
C50 C52 1.541(3) . ?
C53 N5 1.475(2) . ?
C53 C55 1.532(3) . ?
C53 C54 1.536(3) . ?
C53 Sc2 2.8065(19) . ?
C56 N6 1.478(2) . ?
C56 C57 1.532(3) . ?
C56 C58 1.533(3) . ?
C59 N6 1.471(2) . ?
C59 C60 1.519(3) . ?
C59 C61 1.543(3) . ?
C59 Na2 2.970(2) . ?
C62 N7 1.478(2) . ?
C62 C63 1.533(3) . ?
C62 C64 1.534(3) . ?
C62 Sc2 2.7934(19) . ?
C65 N7 1.468(2) . ?
C65 C67 1.529(3) . ?
C65 C66 1.531(3) . ?
C68 N8 1.477(2) . ?
C68 C69 1.532(3) . ?
C68 C70 1.541(3) . ?
C71 N8 1.476(2) . ?
C71 C73 1.528(3) . ?
C71 C72 1.534(3) . ?
C71 Na2 2.954(2) . ?
O1 Na1 2.2736(15) . ?
O2 Na2 2.2573(15) . ?
N1 Sc1 2.1699(15) . ?
N1 Na1 2.4143(17) . ?
N2 Sc1 2.0803(16) . ?
N3 Sc1 2.1556(15) . ?
N3 Na1 2.4180(16) . ?
N4 Sc1 2.0854(15) . ?
N5 Sc2 2.0807(16) . ?
N6 Sc2 2.1526(15) . ?
N6 Na2 2.4107(17) . ?
N7 Sc2 2.0757(15) . ?
N8 Sc2 2.1662(15) . ?
N8 Na2 2.3923(17) . ?
Na1 Sc1 3.2211(8) . ?
Na2 Sc2 3.2172(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C01 C02 106.80(17) . . ?
N1 C1 C3 115.78(16) . . ?
N1 C1 C2 115.06(17) . . ?
C3 C1 C2 109.96(17) . . ?
C01 C02 C03 102.17(16) . . ?
C04 C03 C02 102.84(16) . . ?
N1 C4 C6 109.37(15) . . ?
N1 C4 C5 115.78(16) . . ?
C6 C4 C5 107.65(16) . . ?
N1 C4 Na1 51.25(9) . . ?
C6 C4 Na1 78.42(11) . . ?
C5 C4 Na1 88.91(11) . . ?
O1 C04 C03 106.13(16) . . ?
O2 C05 C06 105.15(17) . . ?
C05 C06 C07 101.59(17) . . ?
C08 C07 C06 103.14(17) . . ?
N2 C7 C8 113.74(16) . . ?
N2 C7 C9 114.58(16) . . ?
C8 C7 C9 109.03(16) . . ?
N2 C7 Sc1 45.97(8) . . ?
C8 C7 Sc1 120.71(13) . . ?
C9 C7 Sc1 130.26(13) . . ?
O2 C08 C07 107.49(18) . . ?
N2 C10 C12 112.04(16) . . ?
N2 C10 C11 112.70(16) . . ?
C12 C10 C11 111.43(18) . . ?
N3 C13 C15 109.19(15) . . ?
N3 C13 C14 115.83(17) . . ?
C15 C13 C14 108.23(17) . . ?
N3 C13 Na1 53.48(9) . . ?
C15 C13 Na1 75.94(11) . . ?
C14 C13 Na1 89.16(12) . . ?
N3 C16 C18 114.77(16) . . ?
N3 C16 C17 115.66(16) . . ?
C18 C16 C17 109.97(16) . . ?
N4 C19 C20 111.81(16) . . ?
N4 C19 C21 113.32(16) . . ?
C20 C19 C21 109.60(17) . . ?
N4 C22 C24 115.00(17) . . ?
N4 C22 C23 114.57(17) . . ?
C24 C22 C23 108.73(17) . . ?
N4 C22 Sc1 45.50(8) . . ?
C24 C22 Sc1 131.54(13) . . ?
C23 C22 Sc1 119.71(13) . . ?
N5 C50 C51 112.10(17) . . ?
N5 C50 C52 112.79(17) . . ?
C51 C50 C52 109.76(18) . . ?
N5 C53 C55 115.02(17) . . ?
N5 C53 C54 115.17(16) . . ?
C55 C53 C54 108.72(16) . . ?
N5 C53 Sc2 46.27(8) . . ?
C55 C53 Sc2 122.54(13) . . ?
C54 C53 Sc2 128.64(13) . . ?
N6 C56 C57 115.78(17) . . ?
N6 C56 C58 115.32(16) . . ?
C57 C56 C58 109.64(16) . . ?
N6 C59 C60 109.16(16) . . ?
N6 C59 C61 115.19(17) . . ?
C60 C59 C61 108.68(17) . . ?
N6 C59 Na2 53.69(9) . . ?
C60 C59 Na2 79.10(12) . . ?
C61 C59 Na2 85.34(12) . . ?
N7 C62 C63 114.19(16) . . ?
N7 C62 C64 114.38(16) . . ?
C63 C62 C64 109.58(16) . . ?
N7 C62 Sc2 46.54(8) . . ?
C63 C62 Sc2 121.00(13) . . ?
C64 C62 Sc2 129.38(13) . . ?
N7 C65 C67 113.43(17) . . ?
N7 C65 C66 112.35(16) . . ?
C67 C65 C66 110.11(18) . . ?
N8 C68 C69 115.19(16) . . ?
N8 C68 C70 115.12(16) . . ?
C69 C68 C70 109.83(16) . . ?
N8 C71 C73 108.89(15) . . ?
N8 C71 C72 116.34(16) . . ?
C73 C71 C72 108.23(16) . . ?
N8 C71 Na2 53.53(8) . . ?
C73 C71 Na2 77.89(11) . . ?
C72 C71 Na2 87.33(11) . . ?
C01 O1 C04 108.62(14) . . ?
C01 O1 Na1 121.89(12) . . ?
C04 O1 Na1 129.06(11) . . ?
C08 O2 C05 107.97(15) . . ?
C08 O2 Na2 133.65(13) . . ?
C05 O2 Na2 118.21(12) . . ?
C4 N1 C1 115.45(14) . . ?
C4 N1 Sc1 128.06(11) . . ?
C1 N1 Sc1 105.23(11) . . ?
C4 N1 Na1 100.39(11) . . ?
C1 N1 Na1 115.58(11) . . ?
Sc1 N1 Na1 89.11(6) . . ?
C10 N2 C7 112.26(15) . . ?
C10 N2 Sc1 144.04(13) . . ?
C7 N2 Sc1 103.31(11) . . ?
C13 N3 C16 114.62(15) . . ?
C13 N3 Sc1 129.29(12) . . ?
C16 N3 Sc1 105.57(11) . . ?
C13 N3 Na1 97.20(11) . . ?
C16 N3 Na1 118.37(11) . . ?
Sc1 N3 Na1 89.35(6) . . ?
C19 N4 C22 112.34(15) . . ?
C19 N4 Sc1 143.07(13) . . ?
C22 N4 Sc1 104.21(11) . . ?
C50 N5 C53 112.69(15) . . ?
C50 N5 Sc2 144.23(13) . . ?
C53 N5 Sc2 102.92(11) . . ?
C59 N6 C56 115.76(15) . . ?
C59 N6 Sc2 129.84(13) . . ?
C56 N6 Sc2 104.03(11) . . ?
C59 N6 Na2 96.85(11) . . ?
C56 N6 Na2 118.33(12) . . ?
Sc2 N6 Na2 89.48(6) . . ?
C65 N7 C62 112.20(15) . . ?
C65 N7 Sc2 145.22(12) . . ?
C62 N7 Sc2 102.34(11) . . ?
C71 N8 C68 115.28(14) . . ?
C71 N8 Sc2 128.47(12) . . ?
C68 N8 Sc2 106.55(11) . . ?
C71 N8 Na2 96.73(11) . . ?
C68 N8 Na2 116.93(11) . . ?
Sc2 N8 Na2 89.64(6) . . ?
O1 Na1 N1 134.69(6) . . ?
O1 Na1 N3 137.24(6) . . ?
N1 Na1 N3 84.23(6) . . ?
O1 Na1 C13 109.90(6) . . ?
N1 Na1 C13 104.23(6) . . ?
N3 Na1 C13 29.31(5) . . ?
O1 Na1 C4 122.20(6) . . ?
N1 Na1 C4 28.36(5) . . ?
N3 Na1 C4 100.52(6) . . ?
C13 Na1 C4 126.92(6) . . ?
O1 Na1 Sc1 163.27(5) . . ?
N1 Na1 Sc1 42.34(4) . . ?
N3 Na1 Sc1 42.00(4) . . ?
C13 Na1 Sc1 63.94(4) . . ?
C4 Na1 Sc1 63.21(4) . . ?
O2 Na2 N8 141.11(6) . . ?
O2 Na2 N6 131.99(6) . . ?
N8 Na2 N6 84.32(6) . . ?
O2 Na2 C71 114.37(6) . . ?
N8 Na2 C71 29.74(5) . . ?
N6 Na2 C71 103.00(6) . . ?
O2 Na2 C59 115.67(6) . . ?
N8 Na2 C59 103.12(6) . . ?
N6 Na2 C59 29.46(5) . . ?
C71 Na2 C59 128.55(6) . . ?
O2 Na2 Sc2 167.23(5) . . ?
N8 Na2 Sc2 42.32(4) . . ?
N6 Na2 Sc2 42.00(4) . . ?
C71 Na2 Sc2 64.34(4) . . ?
C59 Na2 Sc2 64.21(4) . . ?
N2 Sc1 N4 109.90(6) . . ?
N2 Sc1 N3 106.30(6) . . ?
N4 Sc1 N3 117.76(6) . . ?
N2 Sc1 N1 118.45(6) . . ?
N4 Sc1 N1 107.36(6) . . ?
N3 Sc1 N1 97.04(6) . . ?
N2 Sc1 C7 30.72(6) . . ?
N4 Sc1 C7 96.66(6) . . ?
N3 Sc1 C7 89.79(6) . . ?
N1 Sc1 C7 148.04(6) . . ?
N2 Sc1 C22 101.34(6) . . ?
N4 Sc1 C22 30.29(6) . . ?
N3 Sc1 C22 145.24(6) . . ?
N1 Sc1 C22 87.76(6) . . ?
C7 Sc1 C22 104.14(6) . . ?
N2 Sc1 Na1 121.85(5) . . ?
N4 Sc1 Na1 128.25(5) . . ?
N3 Sc1 Na1 48.65(4) . . ?
N1 Sc1 Na1 48.54(4) . . ?
C7 Sc1 Na1 127.57(4) . . ?
C22 Sc1 Na1 128.28(4) . . ?
N7 Sc2 N5 107.95(6) . . ?
N7 Sc2 N6 118.04(6) . . ?
N5 Sc2 N6 107.60(6) . . ?
N7 Sc2 N8 108.17(6) . . ?
N5 Sc2 N8 118.75(6) . . ?
N6 Sc2 N8 96.57(6) . . ?
N7 Sc2 C62 31.12(6) . . ?
N5 Sc2 C62 96.02(6) . . ?
N6 Sc2 C62 147.81(6) . . ?
N8 Sc2 C62 90.62(6) . . ?
N7 Sc2 C53 96.66(6) . . ?
N5 Sc2 C53 30.81(6) . . ?
N6 Sc2 C53 89.32(6) . . ?
N8 Sc2 C53 147.71(6) . . ?
C62 Sc2 C53 101.13(6) . . ?
N7 Sc2 Na2 125.68(5) . . ?
N5 Sc2 Na2 126.36(5) . . ?
N6 Sc2 Na2 48.53(4) . . ?
N8 Sc2 Na2 48.04(4) . . ?
C62 Sc2 Na2 129.73(4) . . ?
C53 Sc2 Na2 129.14(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_3c_(azentts177)
_database_code_depnum_ccdc_archive 'CCDC 1471677'
_audit_update_record             
;
2016-05-25 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H75 La N4 Na O2'
_chemical_formula_weight         705.82

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'
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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.1495(9)
_cell_length_b                   15.1703(10)
_cell_length_c                   19.3237(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3854.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1088
_cell_measurement_theta_min      3.414
_cell_measurement_theta_max      62.41

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.149
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7250
_exptl_absorpt_correction_T_max  0.9100
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Smart Apex II Duo'
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69772
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.707
_diffrn_reflns_theta_max         30.580
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11817
_reflns_number_gt                10740
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_vrf_PLAT412_azentts177          
;
PROBLEM: Short Intra XH3 .. XHn     H15A   ..  H16      1.73 Ang. 
RESPONSE: There are some disordered isopropylamides in the 
           structure. 
;

_computing_data_collection       'COSMO v1.61'
_computing_cell_refinement       'APEX2 v2014.1-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
  Disorder of a isopropyl group causes this B-Alert.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+1.5619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4543 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.030(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         11817
_refine_ls_number_parameters     466
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0548
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.2464(3) 0.7181(3) 1.0067(2) 0.0428(10) Uani 1 1 d . U . . .
H2A H 0.2104 0.7160 1.0511 0.051 Uiso 0.434(12) 1 calc R U P A 1
H2B H 0.1999 0.7389 0.9706 0.051 Uiso 0.434(12) 1 calc R U P A 1
H2C H 0.3042 0.7586 1.0103 0.051 Uiso 0.434(12) 1 calc R U P A 1
H2D H 0.2389 0.7197 1.0571 0.051 Uiso 0.566(12) 1 calc R U P A 2
H2E H 0.1805 0.7048 0.9854 0.051 Uiso 0.566(12) 1 calc R U P A 2
H2F H 0.2704 0.7756 0.9902 0.051 Uiso 0.566(12) 1 calc R U P A 2
C1 C 0.2870(7) 0.6205(6) 0.9871(5) 0.0197(17) Uani 0.434(12) 1 d . U P A 1
H1 H 0.2193 0.5927 0.9781 0.024 Uiso 0.434(12) 1 calc R U P A 1
C3 C 0.3105(10) 0.5777(6) 1.0313(4) 0.038(3) Uani 0.434(12) 1 d . U P A 1
H3A H 0.3570 0.5319 1.0147 0.057 Uiso 0.434(12) 1 calc R U P A 1
H3B H 0.2502 0.5500 1.0518 0.057 Uiso 0.434(12) 1 calc R U P A 1
H3C H 0.3449 0.6136 1.0664 0.057 Uiso 0.434(12) 1 calc R U P A 1
C1A C 0.3224(9) 0.6477(8) 0.9870(4) 0.043(3) Uani 0.566(12) 1 d . . P A 2
H1A H 0.3785 0.6915 0.9808 0.052 Uiso 0.566(12) 1 calc R U P A 2
C3A C 0.3778(6) 0.5991(5) 1.0381(3) 0.0309(18) Uani 0.566(12) 1 d . . P A 2
H3D H 0.4004 0.5429 1.0183 0.046 Uiso 0.566(12) 1 calc R U P A 2
H3E H 0.3339 0.5877 1.0781 0.046 Uiso 0.566(12) 1 calc R U P A 2
H3F H 0.4372 0.6333 1.0529 0.046 Uiso 0.566(12) 1 calc R U P A 2
C02 C 0.6914(4) 0.4258(3) 1.0487(2) 0.0558(12) Uani 1 1 d . U . . .
H02A H 0.6569 0.4025 1.0905 0.067 Uiso 0.434(12) 1 calc R U P A 1
H02B H 0.7607 0.4006 1.0465 0.067 Uiso 0.434(12) 1 calc R U P A 1
H02C H 0.7522 0.3892 1.0395 0.067 Uiso 0.566(12) 1 calc R U P A 2
H02D H 0.6691 0.4167 1.0972 0.067 Uiso 0.566(12) 1 calc R U P A 2
C01 C 0.6287(16) 0.4015(18) 0.9810(9) 0.045(4) Uani 0.47(2) 1 d . U P B 1
H01A H 0.6746 0.3841 0.9427 0.054 Uiso 0.47(2) 1 calc R U P B 1
H01B H 0.5801 0.3530 0.9900 0.054 Uiso 0.47(2) 1 calc R U P B 1
C03 C 0.6959(19) 0.526(2) 1.0510(9) 0.043(3) Uani 0.47(2) 1 d . U P B 1
H03A H 0.6825 0.5471 1.0987 0.052 Uiso 0.47(2) 1 calc R U P B 1
H03B H 0.7644 0.5465 1.0371 0.052 Uiso 0.47(2) 1 calc R U P B 1
C04 C 0.6180(14) 0.5623(9) 1.0028(8) 0.057(5) Uani 0.47(2) 1 d . U P B 1
H04A H 0.6490 0.6042 0.9696 0.068 Uiso 0.47(2) 1 calc R U P B 1
H04B H 0.5632 0.5927 1.0285 0.068 Uiso 0.47(2) 1 calc R U P B 1
C01A C 0.6126(16) 0.4076(13) 1.0016(10) 0.048(4) Uani 0.53(2) 1 d . U P B 2
H01C H 0.6371 0.3634 0.9678 0.058 Uiso 0.53(2) 1 calc R U P B 2
H01D H 0.5550 0.3810 1.0272 0.058 Uiso 0.53(2) 1 calc R U P B 2
C03A C 0.7112(19) 0.522(2) 1.0337(11) 0.068(5) Uani 0.53(2) 1 d . U P B 2
H03C H 0.6832 0.5594 1.0711 0.082 Uiso 0.53(2) 1 calc R U P B 2
H03D H 0.7851 0.5332 1.0299 0.082 Uiso 0.53(2) 1 calc R U P B 2
C04A C 0.6636(8) 0.5399(6) 0.9720(6) 0.040(3) Uani 0.53(2) 1 d . U P B 2
H04C H 0.7112 0.5308 0.9330 0.049 Uiso 0.53(2) 1 calc R U P B 2
H04D H 0.6402 0.6019 0.9712 0.049 Uiso 0.53(2) 1 calc R U P B 2
C4 C 0.3603(2) 0.69818(19) 0.8749(2) 0.0295(6) Uani 1 1 d . . . . .
H4 H 0.3098 0.7467 0.8818 0.035 Uiso 1 1 calc R U . C 1
C06 C 0.7007(4) 0.4557(3) 0.7235(2) 0.0490(11) Uani 1 1 d . . . . .
H06A H 0.6642 0.4285 0.6842 0.059 Uiso 0.799(17) 1 calc R U P D 1
H06B H 0.7709 0.4323 0.7247 0.059 Uiso 0.799(17) 1 calc R U P D 1
H06C H 0.6881 0.4452 0.6737 0.059 Uiso 0.201(17) 1 calc R U P D 2
H06D H 0.7610 0.4214 0.7383 0.059 Uiso 0.201(17) 1 calc R U P D 2
C05 C 0.6470(6) 0.4362(5) 0.7901(5) 0.0491(18) Uani 0.799(17) 1 d . . P D 1
H05A H 0.6022 0.3841 0.7851 0.059 Uiso 0.799(17) 1 calc R U P D 1
H05B H 0.6965 0.4247 0.8276 0.059 Uiso 0.799(17) 1 calc R U P D 1
C07 C 0.7019(8) 0.5540(7) 0.7162(5) 0.048(2) Uani 0.799(17) 1 d . . P D 1
H07A H 0.6668 0.5723 0.6733 0.058 Uiso 0.799(17) 1 calc R U P D 1
H07B H 0.7727 0.5763 0.7150 0.058 Uiso 0.799(17) 1 calc R U P D 1
C08 C 0.6468(8) 0.5884(6) 0.7790(6) 0.056(2) Uani 0.799(17) 1 d . . P D 1
H08A H 0.6959 0.6087 0.8144 0.067 Uiso 0.799(17) 1 calc R U P D 1
H08B H 0.6020 0.6383 0.7663 0.067 Uiso 0.799(17) 1 calc R U P D 1
C05A C 0.609(2) 0.433(2) 0.7662(19) 0.0491(18) Uani 0.201(17) 1 d . U P D 2
H05C H 0.5510 0.4162 0.7363 0.059 Uiso 0.201(17) 1 calc R U P D 2
H05D H 0.6241 0.3835 0.7982 0.059 Uiso 0.201(17) 1 calc R U P D 2
C07A C 0.715(4) 0.558(3) 0.7393(15) 0.056(9) Uani 0.201(17) 1 d . U P D 2
H07C H 0.7875 0.5731 0.7470 0.067 Uiso 0.201(17) 1 calc R U P D 2
H07D H 0.6880 0.5950 0.7011 0.067 Uiso 0.201(17) 1 calc R U P D 2
C08A C 0.660(4) 0.569(3) 0.798(3) 0.056(2) Uani 0.201(17) 1 d . U P D 2
H08C H 0.7058 0.5638 0.8384 0.067 Uiso 0.201(17) 1 calc R U P D 2
H08D H 0.6316 0.6300 0.7984 0.067 Uiso 0.201(17) 1 calc R U P D 2
C5 C 0.4660(14) 0.7378(12) 0.8828(10) 0.0314(19) Uani 0.42(2) 1 d . . P E 1
H5A H 0.4699 0.7703 0.9265 0.047 Uiso 0.42(2) 1 calc R U P E 1
H5B H 0.4793 0.7780 0.8441 0.047 Uiso 0.42(2) 1 calc R U P E 1
H5C H 0.5168 0.6905 0.8827 0.047 Uiso 0.42(2) 1 calc R U P E 1
C5A C 0.4654(10) 0.7268(9) 0.9071(7) 0.0314(19) Uani 0.58(2) 1 d . . P E 2
H5A1 H 0.4561 0.7414 0.9560 0.047 Uiso 0.58(2) 1 calc R U P E 2
H5A2 H 0.4914 0.7785 0.8823 0.047 Uiso 0.58(2) 1 calc R U P E 2
H5A3 H 0.5141 0.6782 0.9028 0.047 Uiso 0.58(2) 1 calc R U P E 2
C6 C 0.3620(3) 0.6764(3) 0.79900(19) 0.0367(9) Uani 1 1 d . . . . .
H6A H 0.2941 0.6575 0.7843 0.055 Uiso 1 1 calc R U . . .
H6B H 0.4108 0.6287 0.7906 0.055 Uiso 1 1 calc R U . . .
H6C H 0.3823 0.7287 0.7726 0.055 Uiso 1 1 calc R U . . .
C7 C 0.0264(2) 0.4531(2) 1.01593(17) 0.0262(7) Uani 1 1 d . . . . .
H7 H -0.0376 0.4176 1.0156 0.031 Uiso 1 1 calc R U . . .
C8 C -0.0009(3) 0.5473(3) 1.0369(2) 0.0370(9) Uani 1 1 d . . . . .
H8A H -0.0516 0.5710 1.0047 0.055 Uiso 1 1 calc R U . . .
H8B H 0.0603 0.5842 1.0356 0.055 Uiso 1 1 calc R U . . .
H8C H -0.0288 0.5473 1.0839 0.055 Uiso 1 1 calc R U . . .
C9 C 0.0978(3) 0.4129(2) 1.06951(17) 0.0312(7) Uani 1 1 d . . . . .
H9A H 0.1130 0.3518 1.0568 0.047 Uiso 1 1 calc R U . . .
H9B H 0.0652 0.4142 1.1151 0.047 Uiso 1 1 calc R U . . .
H9C H 0.1611 0.4470 1.0711 0.047 Uiso 1 1 calc R U . . .
C10 C 0.0232(2) 0.3865(2) 0.89988(16) 0.0246(6) Uani 1 1 d . . . . .
H10 H 0.0582 0.3927 0.8549 0.030 Uiso 1 1 calc R U . . .
C11 C 0.0396(3) 0.2912(2) 0.92267(18) 0.0301(7) Uani 1 1 d . . . . .
H11A H 0.1124 0.2806 0.9299 0.045 Uiso 1 1 calc R U . . .
H11B H 0.0142 0.2512 0.8868 0.045 Uiso 1 1 calc R U . . .
H11C H 0.0028 0.2805 0.9660 0.045 Uiso 1 1 calc R U . . .
C12 C -0.0911(2) 0.4012(2) 0.8847(2) 0.0357(8) Uani 1 1 d . . . . .
H12A H -0.1010 0.4602 0.8653 0.054 Uiso 1 1 calc R U . . .
H12B H -0.1300 0.3958 0.9278 0.054 Uiso 1 1 calc R U . . .
H12C H -0.1148 0.3569 0.8515 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3289(2) 0.32138(18) 0.88231(16) 0.0193(6) Uani 1 1 d . . . . .
H13 H 0.2712 0.2806 0.8717 0.023 Uiso 1 1 calc R U . . .
C14 C 0.3250(2) 0.3430(2) 0.95916(15) 0.0248(7) Uani 1 1 d . . . . .
H14A H 0.2626 0.3758 0.9693 0.037 Uiso 1 1 calc R U . . .
H14B H 0.3842 0.3789 0.9716 0.037 Uiso 1 1 calc R U . . .
H14C H 0.3258 0.2882 0.9860 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4282(3) 0.2726(2) 0.8668(2) 0.0374(8) Uani 1 1 d . . . . .
H15A H 0.4281 0.2530 0.8184 0.056 Uiso 1 1 calc R U . . .
H15B H 0.4341 0.2213 0.8973 0.056 Uiso 1 1 calc R U . . .
H15C H 0.4859 0.3122 0.8746 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3320(8) 0.3716(6) 0.7663(4) 0.022(2) Uani 0.424(12) 1 d . . P F 1
H16 H 0.3957 0.3362 0.7614 0.026 Uiso 0.424(12) 1 calc R U P F 1
C17 C 0.3332(9) 0.4520(7) 0.7224(4) 0.034(3) Uani 0.424(12) 1 d . . P F 1
H17A H 0.3925 0.4881 0.7343 0.051 Uiso 0.424(12) 1 calc R U P F 1
H17B H 0.2709 0.4861 0.7305 0.051 Uiso 0.424(12) 1 calc R U P F 1
H17C H 0.3368 0.4350 0.6736 0.051 Uiso 0.424(12) 1 calc R U P F 1
C16A C 0.2866(5) 0.4028(4) 0.7702(3) 0.0150(13) Uani 0.576(12) 1 d . . P A 2
H16A H 0.2401 0.4537 0.7614 0.018 Uiso 0.576(12) 1 calc R U P F 2
C17A C 0.3802(5) 0.4122(5) 0.7225(3) 0.0259(16) Uani 0.576(12) 1 d . . P A 2
H17D H 0.4203 0.4634 0.7369 0.039 Uiso 0.576(12) 1 calc R U P F 2
H17E H 0.3575 0.4201 0.6746 0.039 Uiso 0.576(12) 1 calc R U P F 2
H17F H 0.4220 0.3589 0.7258 0.039 Uiso 0.576(12) 1 calc R U P F 2
C18 C 0.2327(3) 0.3166(3) 0.74495(19) 0.0406(10) Uani 1 1 d . . . . .
H18A H 0.1770 0.3308 0.7767 0.061 Uiso 1 1 calc R U . F 1
H18B H 0.2477 0.2534 0.7475 0.061 Uiso 1 1 calc R U . F 1
H18C H 0.2128 0.3319 0.6976 0.061 Uiso 1 1 calc R U . F 1
C19 C 0.0533(2) 0.6722(2) 0.83324(17) 0.0250(7) Uani 1 1 d . . . . .
H19 H 0.0877 0.6680 0.8793 0.030 Uiso 1 1 calc R U . . .
C20 C -0.0613(3) 0.6668(3) 0.84855(19) 0.0364(8) Uani 1 1 d . . . . .
H20A H -0.0758 0.6125 0.8743 0.055 Uiso 1 1 calc R U . . .
H20B H -0.0992 0.6665 0.8049 0.055 Uiso 1 1 calc R U . . .
H20C H -0.0819 0.7179 0.8762 0.055 Uiso 1 1 calc R U . . .
C21 C 0.0801(3) 0.7635(2) 0.8052(2) 0.0400(9) Uani 1 1 d . . . . .
H21A H 0.1537 0.7675 0.7981 0.060 Uiso 1 1 calc R U . . .
H21B H 0.0586 0.8086 0.8385 0.060 Uiso 1 1 calc R U . . .
H21C H 0.0451 0.7730 0.7611 0.060 Uiso 1 1 calc R U . . .
C22 C 0.0541(2) 0.5939(2) 0.72141(17) 0.0261(7) Uani 1 1 d . . . . .
H22 H -0.0032 0.6370 0.7172 0.031 Uiso 1 1 calc R U . . .
C23 C 0.0123(3) 0.5017(2) 0.7059(2) 0.0407(10) Uani 1 1 d . . . . .
H23A H -0.0438 0.4885 0.7377 0.061 Uiso 1 1 calc R U . . .
H23B H 0.0665 0.4580 0.7121 0.061 Uiso 1 1 calc R U . . .
H23C H -0.0125 0.4995 0.6581 0.061 Uiso 1 1 calc R U . . .
C24 C 0.1348(3) 0.6187(3) 0.66864(19) 0.0401(9) Uani 1 1 d . . . . .
H24A H 0.1608 0.6778 0.6790 0.060 Uiso 1 1 calc R U . . .
H24B H 0.1050 0.6182 0.6222 0.060 Uiso 1 1 calc R U . . .
H24C H 0.1908 0.5761 0.6708 0.060 Uiso 1 1 calc R U . . .
N1 N 0.32442(19) 0.62173(17) 0.91323(12) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.06870(19) 0.45194(17) 0.94585(13) 0.0219(5) Uani 1 1 d . . . . .
N3 N 0.3133(2) 0.40248(16) 0.84299(12) 0.0207(5) Uani 1 1 d . . . . .
N4 N 0.09288(19) 0.59829(17) 0.79246(13) 0.0203(5) Uani 1 1 d . . . . .
O1 O 0.5774(2) 0.4808(2) 0.96565(17) 0.0592(9) Uani 1 1 d . . . . .
O2 O 0.58745(19) 0.51519(19) 0.80486(14) 0.0425(6) Uani 1 1 d . . . . .
La1 La 0.19063(2) 0.51965(2) 0.87368(2) 0.01778(4) Uani 1 1 d . . . . .
Na1 Na 0.45254(8) 0.50426(7) 0.88306(6) 0.0203(2) Uani 1 1 d . . . . .


_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
C2 C1A 1.512(9) . ?
C2 C1 1.619(11) . ?
C1 C3 1.118(13) . ?
C1 N1 1.509(11) . ?
C1 La1 2.957(9) . ?
C1A C3A 1.432(10) . ?
C1A N1 1.479(9) . ?
C02 C01A 1.41(2) . ?
C02 C03A 1.51(3) . ?
C02 C03 1.52(4) . ?
C02 C01 1.59(2) . ?
C01 O1 1.41(3) . ?
C03 C04 1.49(3) . ?
C04 O1 1.525(13) . ?
C01A O1 1.39(2) . ?
C03A C04A 1.37(2) . ?
C04A O1 1.449(9) . ?
C4 N1 1.455(4) . ?
C4 C6 1.503(6) . ?
C4 C5 1.522(18) . ?
C4 C5A 1.577(13) . ?
C06 C05 1.497(8) . ?
C06 C07 1.497(12) . ?
C06 C05A 1.50(3) . ?
C06 C07A 1.60(4) . ?
C05 O2 1.460(7) . ?
C07 C08 1.506(12) . ?
C08 O2 1.447(9) . ?
C05A O2 1.48(3) . ?
C07A C08A 1.36(5) . ?
C08A O2 1.26(4) . ?
C7 N2 1.464(4) . ?
C7 C9 1.524(5) . ?
C7 C8 1.529(5) . ?
C10 N2 1.461(4) . ?
C10 C11 1.527(5) . ?
C10 C12 1.548(4) . ?
C10 La1 3.031(3) . ?
C13 N3 1.461(4) . ?
C13 C14 1.522(4) . ?
C13 C15 1.530(4) . ?
C16 C17 1.485(14) . ?
C16 N3 1.574(8) . ?
C16 C18 1.604(8) . ?
C16A N3 1.450(5) . ?
C16A C17A 1.543(9) . ?
C16A C18 1.566(6) . ?
C16A La1 2.955(6) . ?
C19 N4 1.466(4) . ?
C19 C21 1.528(5) . ?
C19 C20 1.537(5) . ?
C19 La1 3.038(3) . ?
C22 N4 1.466(4) . ?
C22 C24 1.519(5) . ?
C22 C23 1.533(5) . ?
N1 La1 2.465(2) . ?
N1 Na1 2.521(3) . ?
N2 La1 2.360(3) . ?
N3 La1 2.472(3) . ?
N3 Na1 2.517(3) . ?
N4 La1 2.353(2) . ?
O1 Na1 2.318(3) . ?
O2 Na1 2.336(3) . ?
La1 Na1 3.4567(11) . ?

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
C3 C1 N1 129.8(10) . . ?
C3 C1 C2 116.3(9) . . ?
N1 C1 C2 108.5(6) . . ?
C3 C1 La1 112.6(7) . . ?
N1 C1 La1 56.4(3) . . ?
C2 C1 La1 120.4(5) . . ?
C3A C1A N1 121.2(6) . . ?
C3A C1A C2 121.8(6) . . ?
N1 C1A C2 116.3(6) . . ?
C01A C02 C03A 101.1(13) . . ?
C03 C02 C01 106.0(14) . . ?
O1 C01 C02 102.9(14) . . ?
C04 C03 C02 108.8(19) . . ?
C03 C04 O1 103.7(15) . . ?
O1 C01A C02 114.3(14) . . ?
C04A C03A C02 106.3(19) . . ?
C03A C04A O1 107.9(14) . . ?
N1 C4 C6 109.1(3) . . ?
N1 C4 C5 124.0(7) . . ?
C6 C4 C5 99.8(8) . . ?
N1 C4 C5A 107.6(6) . . ?
C6 C4 C5A 115.6(6) . . ?
C05 C06 C07 106.5(5) . . ?
C05A C06 C07A 102(2) . . ?
O2 C05 C06 105.0(5) . . ?
C06 C07 C08 105.3(7) . . ?
O2 C08 C07 105.8(8) . . ?
O2 C05A C06 103.6(19) . . ?
C08A C07A C06 103(3) . . ?
O2 C08A C07A 114(4) . . ?
N2 C7 C9 112.9(3) . . ?
N2 C7 C8 110.2(3) . . ?
C9 C7 C8 109.8(3) . . ?
N2 C10 C11 114.3(3) . . ?
N2 C10 C12 114.5(3) . . ?
C11 C10 C12 109.2(3) . . ?
N2 C10 La1 49.52(14) . . ?
C11 C10 La1 125.3(2) . . ?
C12 C10 La1 125.3(2) . . ?
N3 C13 C14 108.7(2) . . ?
N3 C13 C15 115.2(3) . . ?
C14 C13 C15 108.9(3) . . ?
C17 C16 N3 107.1(8) . . ?
C17 C16 C18 106.9(7) . . ?
N3 C16 C18 105.6(5) . . ?
N3 C16A C17A 112.8(5) . . ?
N3 C16A C18 114.1(4) . . ?
C17A C16A C18 104.6(5) . . ?
N3 C16A La1 56.5(2) . . ?
C17A C16A La1 133.6(4) . . ?
C18 C16A La1 121.2(4) . . ?
N4 C19 C21 114.9(3) . . ?
N4 C19 C20 114.2(3) . . ?
C21 C19 C20 110.1(3) . . ?
N4 C19 La1 49.03(13) . . ?
C21 C19 La1 130.1(2) . . ?
C20 C19 La1 119.5(2) . . ?
N4 C22 C24 112.0(3) . . ?
N4 C22 C23 110.4(3) . . ?
C24 C22 C23 110.2(3) . . ?
C4 N1 C1A 106.5(6) . . ?
C4 N1 C1 126.7(4) . . ?
C4 N1 La1 125.0(2) . . ?
C1A N1 La1 116.9(6) . . ?
C1 N1 La1 93.0(3) . . ?
C4 N1 Na1 103.25(18) . . ?
C1A N1 Na1 115.1(3) . . ?
C1 N1 Na1 115.4(4) . . ?
La1 N1 Na1 87.77(8) . . ?
C10 N2 C7 114.5(2) . . ?
C10 N2 La1 102.40(18) . . ?
C7 N2 La1 143.1(2) . . ?
C16A N3 C13 122.8(3) . . ?
C13 N3 C16 102.6(4) . . ?
C16A N3 La1 94.2(3) . . ?
C13 N3 La1 124.94(18) . . ?
C16 N3 La1 122.8(4) . . ?
C16A N3 Na1 118.2(2) . . ?
C13 N3 Na1 104.73(17) . . ?
C16 N3 Na1 111.0(3) . . ?
La1 N3 Na1 87.70(8) . . ?
C22 N4 C19 114.5(2) . . ?
C22 N4 La1 142.3(2) . . ?
C19 N4 La1 102.90(17) . . ?
C01A O1 C04A 101.1(10) . . ?
C01 O1 C04 115.2(11) . . ?
C01A O1 Na1 134.6(9) . . ?
C01 O1 Na1 127.9(9) . . ?
C04A O1 Na1 121.2(4) . . ?
C04 O1 Na1 116.6(5) . . ?
C08 O2 C05 105.9(5) . . ?
C08A O2 C05A 111(2) . . ?
C08A O2 Na1 133(2) . . ?
C08 O2 Na1 133.4(4) . . ?
C05 O2 Na1 118.4(3) . . ?
C05A O2 Na1 114.3(11) . . ?
N4 La1 N2 104.10(9) . . ?
N4 La1 N1 106.14(9) . . ?
N2 La1 N1 125.10(8) . . ?
N4 La1 N3 124.11(8) . . ?
N2 La1 N3 105.78(8) . . ?
N1 La1 N3 93.47(8) . . ?
N4 La1 C16A 94.93(13) . . ?
N2 La1 C16A 115.40(12) . . ?
N1 La1 C16A 106.36(12) . . ?
N3 La1 C16A 29.30(13) . . ?
N4 La1 C1 117.7(2) . . ?
N2 La1 C1 94.5(2) . . ?
N1 La1 C1 30.6(2) . . ?
N3 La1 C1 105.7(2) . . ?
N4 La1 C10 93.02(9) . . ?
N2 La1 C10 28.08(8) . . ?
N1 La1 C10 152.30(8) . . ?
N3 La1 C10 91.98(9) . . ?
C16A La1 C10 91.34(12) . . ?
C1 La1 C10 122.2(2) . . ?
N4 La1 C19 28.06(8) . . ?
N2 La1 C19 94.57(9) . . ?
N1 La1 C19 91.46(9) . . ?
N3 La1 C19 150.91(8) . . ?
C16A La1 C19 122.46(13) . . ?
C1 La1 C19 92.9(2) . . ?
C10 La1 C19 96.84(9) . . ?
N4 La1 Na1 127.83(7) . . ?
N2 La1 Na1 128.06(7) . . ?
N1 La1 Na1 46.78(6) . . ?
N3 La1 Na1 46.69(6) . . ?
C16A La1 Na1 64.50(12) . . ?
C1 La1 Na1 64.5(2) . . ?
C10 La1 Na1 132.06(7) . . ?
C19 La1 Na1 131.09(7) . . ?
O1 Na1 O2 85.31(12) . . ?
O1 Na1 N3 129.30(11) . . ?
O2 Na1 N3 113.39(10) . . ?
O1 Na1 N1 115.01(12) . . ?
O2 Na1 N1 127.37(10) . . ?
N3 Na1 N1 91.06(9) . . ?
O1 Na1 La1 138.81(10) . . ?
O2 Na1 La1 135.87(8) . . ?
N3 Na1 La1 45.61(6) . . ?
N1 Na1 La1 45.45(6) . . ?

_refine_diff_density_max         0.623
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_mo_ohlu2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1471678'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H64 Lu N4 Na O'
_chemical_formula_weight         670.79

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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'
H H 0.0000 0.0000 '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                   15.7468(6)
_cell_length_b                   20.6709(7)
_cell_length_c                   20.8642(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.719(2)
_cell_angle_gamma                90.00
_cell_volume                     6777.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    108(2)
_cell_measurement_reflns_used    2030
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      69.99

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_exptl_absorpt_coefficient_mu    2.950
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5391
_exptl_absorpt_correction_T_max  0.6915
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      108(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            132075
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         28.28
_reflns_number_total             16805
_reflns_number_gt                15053
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COSMO
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0187P)²+3.2666P] 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         16805
_refine_ls_number_parameters     663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0447
_refine_ls_wR_factor_gt          0.0434
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.007
_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
C01 C 0.04388(15) 0.46807(14) 0.67925(12) 0.0398(6) Uani 1 1 d . . .
H01A H 0.0566 0.5087 0.6567 0.048 Uiso 1 1 calc R . .
H01B H 0.0945 0.4397 0.6795 0.048 Uiso 1 1 calc R . .
C1 C 0.14490(13) 0.27181(9) 0.55672(10) 0.0212(4) Uani 1 1 d . . .
H1 H 0.1130 0.2301 0.5519 0.025 Uiso 1 1 calc R . .
C02 C 0.02179(14) 0.48209(12) 0.74628(11) 0.0318(5) Uani 1 1 d . . .
H02A H 0.0513 0.5214 0.7633 0.038 Uiso 1 1 calc R . .
H02B H 0.0363 0.4452 0.7752 0.038 Uiso 1 1 calc R . .
C2 C 0.14398(15) 0.28894(12) 0.62834(10) 0.0326(5) Uani 1 1 d . . .
H2A H 0.1773 0.3284 0.6370 0.049 Uiso 1 1 calc R . .
H2B H 0.1689 0.2533 0.6542 0.049 Uiso 1 1 calc R . .
H2C H 0.0852 0.2961 0.6395 0.049 Uiso 1 1 calc R . .
C3 C 0.23583(14) 0.25567(10) 0.53984(13) 0.0312(5) Uani 1 1 d . . .
H3A H 0.2359 0.2449 0.4941 0.047 Uiso 1 1 calc R . .
H3B H 0.2569 0.2186 0.5655 0.047 Uiso 1 1 calc R . .
H3C H 0.2727 0.2931 0.5491 0.047 Uiso 1 1 calc R . .
C03 C -0.07357(14) 0.49238(11) 0.73821(10) 0.0269(5) Uani 1 1 d . . .
H03A H -0.1010 0.4832 0.7786 0.032 Uiso 1 1 calc R . .
H03B H -0.0874 0.5372 0.7244 0.032 Uiso 1 1 calc R . .
C4 C 0.14869(12) 0.36967(9) 0.48730(9) 0.0176(4) Uani 1 1 d . . .
H4 H 0.1946 0.3497 0.4629 0.021 Uiso 1 1 calc R . .
C04 C -0.10103(13) 0.44418(10) 0.68639(10) 0.0249(4) Uani 1 1 d . . .
H04A H -0.1164 0.4024 0.7057 0.030 Uiso 1 1 calc R . .
H04B H -0.1509 0.4607 0.6600 0.030 Uiso 1 1 calc R . .
C5 C 0.19070(14) 0.41601(10) 0.53708(10) 0.0262(4) Uani 1 1 d . . .
H5A H 0.1468 0.4361 0.5618 0.039 Uiso 1 1 calc R . .
H5B H 0.2217 0.4497 0.5151 0.039 Uiso 1 1 calc R . .
H5C H 0.2305 0.3919 0.5662 0.039 Uiso 1 1 calc R . .
C05 C 0.52536(17) 0.73745(11) 0.92759(12) 0.0345(5) Uani 1 1 d . . .
H05A H 0.5078 0.7703 0.8948 0.041 Uiso 1 1 calc R . .
H05B H 0.5799 0.7181 0.9164 0.041 Uiso 1 1 calc R . .
C06 C 0.53385(15) 0.76725(11) 0.99346(11) 0.0289(5) Uani 1 1 d . . .
H06A H 0.5572 0.8116 0.9922 0.035 Uiso 1 1 calc R . .
H06B H 0.5703 0.7406 1.0236 0.035 Uiso 1 1 calc R . .
C6 C 0.09148(13) 0.40978(9) 0.44010(10) 0.0236(4) Uani 1 1 d . . .
H6A H 0.0625 0.3810 0.4084 0.035 Uiso 1 1 calc R . .
H6B H 0.1263 0.4409 0.4180 0.035 Uiso 1 1 calc R . .
H6C H 0.0491 0.4330 0.4637 0.035 Uiso 1 1 calc R . .
C07 C 0.44230(16) 0.76749(11) 1.01164(12) 0.0339(5) Uani 1 1 d . . .
H07A H 0.4390 0.7666 1.0589 0.041 Uiso 1 1 calc R . .
H07B H 0.4115 0.8060 0.9940 0.041 Uiso 1 1 calc R . .
C7 C -0.09483(13) 0.13393(9) 0.45572(10) 0.0208(4) Uani 1 1 d . . .
H7 H -0.1182 0.1734 0.4332 0.025 Uiso 1 1 calc R . .
C08 C 0.40694(17) 0.70588(13) 0.98109(15) 0.0470(7) Uani 1 1 d . . .
H08A H 0.4061 0.6710 1.0136 0.056 Uiso 1 1 calc R . .
H08B H 0.3480 0.7130 0.9629 0.056 Uiso 1 1 calc R . .
C8 C -0.08288(15) 0.08356(10) 0.40307(10) 0.0280(5) Uani 1 1 d . . .
H8A H -0.0418 0.0998 0.3736 0.042 Uiso 1 1 calc R . .
H8B H -0.1376 0.0756 0.3792 0.042 Uiso 1 1 calc R . .
H8C H -0.0617 0.0431 0.4227 0.042 Uiso 1 1 calc R . .
C9 C -0.16444(14) 0.11049(11) 0.49891(12) 0.0312(5) Uani 1 1 d . . .
H9A H -0.1464 0.0699 0.5199 0.047 Uiso 1 1 calc R . .
H9B H -0.2175 0.1034 0.4727 0.047 Uiso 1 1 calc R . .
H9C H -0.1737 0.1433 0.5316 0.047 Uiso 1 1 calc R . .
C10 C 0.02781(13) 0.10105(9) 0.52695(10) 0.0225(4) Uani 1 1 d . . .
H10 H -0.0054 0.0607 0.5165 0.027 Uiso 1 1 calc R . .
C11 C 0.02773(16) 0.11104(10) 0.59981(10) 0.0316(5) Uani 1 1 d . . .
H11A H 0.0597 0.1503 0.6119 0.047 Uiso 1 1 calc R . .
H11B H 0.0545 0.0737 0.6220 0.047 Uiso 1 1 calc R . .
H11C H -0.0310 0.1154 0.6121 0.047 Uiso 1 1 calc R . .
C12 C 0.11764(14) 0.08991(10) 0.50657(12) 0.0315(5) Uani 1 1 d . . .
H12A H 0.1154 0.0777 0.4611 0.047 Uiso 1 1 calc R . .
H12B H 0.1446 0.0551 0.5325 0.047 Uiso 1 1 calc R . .
H12C H 0.1509 0.1297 0.5129 0.047 Uiso 1 1 calc R . .
C13 C -0.17391(12) 0.29021(10) 0.53757(9) 0.0210(4) Uani 1 1 d . . .
H13 H -0.2124 0.2560 0.5180 0.025 Uiso 1 1 calc R . .
C14 C -0.22971(14) 0.34540(12) 0.56009(11) 0.0336(5) Uani 1 1 d . . .
H14A H -0.1934 0.3811 0.5763 0.050 Uiso 1 1 calc R . .
H14B H -0.2641 0.3298 0.5944 0.050 Uiso 1 1 calc R . .
H14C H -0.2673 0.3606 0.5240 0.050 Uiso 1 1 calc R . .
C15 C -0.12496(15) 0.26083(11) 0.59643(10) 0.0274(5) Uani 1 1 d . . .
H15A H -0.0857 0.2277 0.5825 0.041 Uiso 1 1 calc R . .
H15B H -0.1652 0.2412 0.6246 0.041 Uiso 1 1 calc R . .
H15C H -0.0927 0.2949 0.6199 0.041 Uiso 1 1 calc R . .
C16 C -0.15094(12) 0.33436(9) 0.42931(10) 0.0196(4) Uani 1 1 d . . .
H16 H -0.1092 0.3242 0.3966 0.023 Uiso 1 1 calc R . .
C17 C -0.23468(13) 0.30279(10) 0.40372(10) 0.0241(4) Uani 1 1 d . . .
H17A H -0.2292 0.2556 0.4062 0.036 Uiso 1 1 calc R . .
H17B H -0.2474 0.3157 0.3589 0.036 Uiso 1 1 calc R . .
H17C H -0.2809 0.3169 0.4297 0.036 Uiso 1 1 calc R . .
C18 C -0.16006(14) 0.40828(10) 0.42789(13) 0.0329(5) Uani 1 1 d . . .
H18A H -0.2024 0.4216 0.4577 0.049 Uiso 1 1 calc R . .
H18B H -0.1786 0.4223 0.3843 0.049 Uiso 1 1 calc R . .
H18C H -0.1051 0.4282 0.4407 0.049 Uiso 1 1 calc R . .
C19 C -0.01385(14) 0.26041(10) 0.29323(9) 0.0238(4) Uani 1 1 d . . .
H19 H 0.0249 0.2404 0.2627 0.029 Uiso 1 1 calc R . .
C20 C -0.09803(15) 0.22279(11) 0.28773(10) 0.0291(5) Uani 1 1 d . . .
H20A H -0.0867 0.1767 0.2955 0.044 Uiso 1 1 calc R . .
H20B H -0.1253 0.2285 0.2445 0.044 Uiso 1 1 calc R . .
H20C H -0.1358 0.2391 0.3196 0.044 Uiso 1 1 calc R . .
C21 C -0.03023(17) 0.33097(11) 0.27153(11) 0.0354(5) Uani 1 1 d . . .
H21A H -0.0703 0.3513 0.2994 0.053 Uiso 1 1 calc R . .
H21B H -0.0543 0.3314 0.2270 0.053 Uiso 1 1 calc R . .
H21C H 0.0235 0.3550 0.2744 0.053 Uiso 1 1 calc R . .
C22 C 0.11880(13) 0.23993(9) 0.35805(10) 0.0230(4) Uani 1 1 d . . .
H22 H 0.1404 0.2401 0.4042 0.028 Uiso 1 1 calc R . .
C23 C 0.13749(16) 0.17162(11) 0.33249(12) 0.0346(5) Uani 1 1 d . . .
H23A H 0.1048 0.1396 0.3552 0.052 Uiso 1 1 calc R . .
H23B H 0.1984 0.1623 0.3396 0.052 Uiso 1 1 calc R . .
H23C H 0.1211 0.1696 0.2864 0.052 Uiso 1 1 calc R . .
C24 C 0.17319(15) 0.28946(11) 0.32418(12) 0.0348(5) Uani 1 1 d . . .
H24A H 0.1562 0.2900 0.2782 0.052 Uiso 1 1 calc R . .
H24B H 0.2334 0.2775 0.3305 0.052 Uiso 1 1 calc R . .
H24C H 0.1647 0.3325 0.3423 0.052 Uiso 1 1 calc R . .
C50 C 0.45720(14) 0.33064(9) 0.77389(11) 0.0283(5) Uani 1 1 d . . .
H50 H 0.4935 0.2926 0.7641 0.034 Uiso 1 1 calc R . .
C51 C 0.38080(15) 0.33098(10) 0.72476(12) 0.0330(5) Uani 1 1 d . . .
H51A H 0.3439 0.3678 0.7332 0.050 Uiso 1 1 calc R . .
H51B H 0.3487 0.2906 0.7282 0.050 Uiso 1 1 calc R . .
H51C H 0.4008 0.3347 0.6814 0.050 Uiso 1 1 calc R . .
C52 C 0.42643(16) 0.32082(12) 0.84166(12) 0.0413(6) Uani 1 1 d . . .
H52A H 0.4756 0.3195 0.8729 0.062 Uiso 1 1 calc R . .
H52B H 0.3950 0.2800 0.8432 0.062 Uiso 1 1 calc R . .
H52C H 0.3891 0.3567 0.8521 0.062 Uiso 1 1 calc R . .
C53 C 0.60048(13) 0.37566(9) 0.76650(10) 0.0226(4) Uani 1 1 d . . .
H53 H 0.6283 0.4190 0.7637 0.027 Uiso 1 1 calc R . .
C54 C 0.64290(15) 0.34314(10) 0.82669(11) 0.0296(5) Uani 1 1 d . . .
H54A H 0.6320 0.3689 0.8647 0.044 Uiso 1 1 calc R . .
H54B H 0.7044 0.3402 0.8225 0.044 Uiso 1 1 calc R . .
H54C H 0.6194 0.2996 0.8312 0.044 Uiso 1 1 calc R . .
C55 C 0.62537(16) 0.33810(11) 0.70690(11) 0.0332(5) Uani 1 1 d . . .
H55A H 0.6019 0.2942 0.7079 0.050 Uiso 1 1 calc R . .
H55B H 0.6875 0.3358 0.7068 0.050 Uiso 1 1 calc R . .
H55C H 0.6025 0.3603 0.6680 0.050 Uiso 1 1 calc R . .
C56 C 0.65007(12) 0.57238(9) 0.79789(10) 0.0204(4) Uani 1 1 d . . .
H56 H 0.6298 0.5662 0.7519 0.025 Uiso 1 1 calc R . .
C57 C 0.74022(13) 0.54430(11) 0.80324(12) 0.0319(5) Uani 1 1 d . . .
H57A H 0.7662 0.5523 0.8465 0.048 Uiso 1 1 calc R . .
H57B H 0.7745 0.5650 0.7714 0.048 Uiso 1 1 calc R . .
H57C H 0.7377 0.4976 0.7953 0.048 Uiso 1 1 calc R . .
C58 C 0.65450(14) 0.64606(10) 0.80729(11) 0.0279(5) Uani 1 1 d . . .
H58A H 0.5973 0.6645 0.8003 0.042 Uiso 1 1 calc R . .
H58B H 0.6919 0.6649 0.7764 0.042 Uiso 1 1 calc R . .
H58C H 0.6771 0.6558 0.8511 0.042 Uiso 1 1 calc R . .
C59 C 0.61801(14) 0.51309(10) 0.89741(10) 0.0250(4) Uani 1 1 d . . .
H59 H 0.6676 0.4843 0.8907 0.030 Uiso 1 1 calc R . .
C60 C 0.54798(15) 0.47172(11) 0.92403(10) 0.0287(5) Uani 1 1 d . . .
H60A H 0.5002 0.4994 0.9341 0.043 Uiso 1 1 calc R . .
H60B H 0.5704 0.4497 0.9631 0.043 Uiso 1 1 calc R . .
H60C H 0.5285 0.4395 0.8919 0.043 Uiso 1 1 calc R . .
C61 C 0.64684(16) 0.56417(12) 0.94765(11) 0.0366(6) Uani 1 1 d . . .
H61A H 0.6939 0.5894 0.9319 0.055 Uiso 1 1 calc R . .
H61B H 0.6659 0.5426 0.9879 0.055 Uiso 1 1 calc R . .
H61C H 0.5992 0.5930 0.9552 0.055 Uiso 1 1 calc R . .
C62 C 0.44583(12) 0.49231(9) 0.62290(9) 0.0194(4) Uani 1 1 d . . .
H62 H 0.4075 0.4789 0.6569 0.023 Uiso 1 1 calc R . .
C63 C 0.45735(15) 0.43213(10) 0.58180(10) 0.0285(5) Uani 1 1 d . . .
H63A H 0.4955 0.4422 0.5479 0.043 Uiso 1 1 calc R . .
H63B H 0.4020 0.4184 0.5624 0.043 Uiso 1 1 calc R . .
H63C H 0.4820 0.3972 0.6088 0.043 Uiso 1 1 calc R . .
C64 C 0.39664(14) 0.54462(10) 0.58308(10) 0.0267(5) Uani 1 1 d . . .
H64A H 0.3848 0.5814 0.6108 0.040 Uiso 1 1 calc R . .
H64B H 0.3429 0.5265 0.5648 0.040 Uiso 1 1 calc R . .
H64C H 0.4310 0.5593 0.5483 0.040 Uiso 1 1 calc R . .
C65 C 0.58739(13) 0.53869(11) 0.61444(9) 0.0247(4) Uani 1 1 d . . .
H65 H 0.5651 0.5288 0.5696 0.030 Uiso 1 1 calc R . .
C66 C 0.67242(14) 0.50363(12) 0.62563(11) 0.0334(5) Uani 1 1 d . . .
H66A H 0.6962 0.5123 0.6694 0.050 Uiso 1 1 calc R . .
H66B H 0.7120 0.5191 0.5946 0.050 Uiso 1 1 calc R . .
H66C H 0.6636 0.4570 0.6201 0.050 Uiso 1 1 calc R . .
C67 C 0.60152(15) 0.61191(11) 0.61860(12) 0.0353(6) Uani 1 1 d . . .
H67A H 0.5474 0.6343 0.6088 0.053 Uiso 1 1 calc R . .
H67B H 0.6425 0.6249 0.5876 0.053 Uiso 1 1 calc R . .
H67C H 0.6237 0.6234 0.6621 0.053 Uiso 1 1 calc R . .
C68 C 0.32430(13) 0.49550(9) 0.80012(9) 0.0193(4) Uani 1 1 d . . .
H68 H 0.3585 0.4547 0.8014 0.023 Uiso 1 1 calc R . .
C69 C 0.24950(13) 0.48293(10) 0.75079(11) 0.0262(4) Uani 1 1 d . . .
H69A H 0.2103 0.5198 0.7501 0.039 Uiso 1 1 calc R . .
H69B H 0.2194 0.4436 0.7626 0.039 Uiso 1 1 calc R . .
H69C H 0.2710 0.4774 0.7081 0.039 Uiso 1 1 calc R . .
C70 C 0.29118(15) 0.50203(12) 0.86755(11) 0.0323(5) Uani 1 1 d . . .
H70A H 0.3393 0.5082 0.8991 0.048 Uiso 1 1 calc R . .
H70B H 0.2602 0.4627 0.8780 0.048 Uiso 1 1 calc R . .
H70C H 0.2529 0.5394 0.8685 0.048 Uiso 1 1 calc R . .
C71 C 0.34445(12) 0.60431(9) 0.75123(9) 0.0186(4) Uani 1 1 d . . .
H71 H 0.3118 0.5900 0.7110 0.022 Uiso 1 1 calc R . .
C72 C 0.28345(14) 0.64310(10) 0.79155(11) 0.0286(5) Uani 1 1 d . . .
H72A H 0.2337 0.6165 0.7995 0.043 Uiso 1 1 calc R . .
H72B H 0.2650 0.6823 0.7682 0.043 Uiso 1 1 calc R . .
H72C H 0.3129 0.6551 0.8327 0.043 Uiso 1 1 calc R . .
C73 C 0.41514(13) 0.64985(9) 0.73221(10) 0.0234(4) Uani 1 1 d . . .
H73A H 0.4439 0.6686 0.7710 0.035 Uiso 1 1 calc R . .
H73B H 0.3905 0.6846 0.7050 0.035 Uiso 1 1 calc R . .
H73C H 0.4564 0.6256 0.7085 0.035 Uiso 1 1 calc R . .
O1 O -0.02867(9) 0.43640(7) 0.64761(7) 0.0251(3) Uani 1 1 d . . .
O2 O 0.46068(9) 0.68828(7) 0.93143(7) 0.0295(3) Uani 1 1 d . . .
N1 N 0.09810(9) 0.31733(7) 0.51287(7) 0.0142(3) Uani 1 1 d . . .
N2 N -0.01478(10) 0.15416(7) 0.49057(7) 0.0174(3) Uani 1 1 d . . .
N3 N -0.11300(10) 0.30791(7) 0.49013(7) 0.0150(3) Uani 1 1 d . . .
N4 N 0.02748(11) 0.25533(7) 0.35774(8) 0.0181(3) Uani 1 1 d . . .
N5 N 0.50913(10) 0.38890(7) 0.76862(8) 0.0192(3) Uani 1 1 d . . .
N6 N 0.58710(10) 0.53854(8) 0.83490(7) 0.0178(3) Uani 1 1 d . . .
N7 N 0.52452(10) 0.51542(8) 0.65747(7) 0.0179(3) Uani 1 1 d . . .
N8 N 0.38352(10) 0.54659(7) 0.78232(7) 0.0152(3) Uani 1 1 d . . .
Na1 Na -0.01824(5) 0.37578(4) 0.55758(4) 0.02228(17) Uani 1 1 d . . .
Na2 Na 0.46610(5) 0.59999(4) 0.86834(4) 0.02367(17) Uani 1 1 d . . .
Lu1 Lu 0.001036(5) 0.253602(3) 0.459276(3) 0.01136(2) Uani 1 1 d . . .
Lu2 Lu 0.501754(5) 0.493607(3) 0.756894(3) 0.01195(2) Uani 1 1 d . . .


_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
C01 O1 1.439(3) . ?
C01 C02 1.491(3) . ?
C1 N1 1.476(2) . ?
C1 C3 1.533(3) . ?
C1 C2 1.537(3) . ?
C1 Lu1 2.9682(19) . ?
C02 C03 1.515(3) . ?
C03 C04 1.513(3) . ?
C4 N1 1.465(2) . ?
C4 C5 1.531(3) . ?
C4 C6 1.534(3) . ?
C4 Na1 3.095(2) . ?
C04 O1 1.449(2) . ?
C05 O2 1.445(3) . ?
C05 C06 1.504(3) . ?
C06 C07 1.514(3) . ?
C07 C08 1.514(3) . ?
C7 N2 1.474(2) . ?
C7 C8 1.534(3) . ?
C7 C9 1.542(3) . ?
C7 Lu1 2.8964(18) . ?
C08 O2 1.427(3) . ?
C10 N2 1.472(2) . ?
C10 C12 1.521(3) . ?
C10 C11 1.534(3) . ?
C13 N3 1.469(2) . ?
C13 C14 1.532(3) . ?
C13 C15 1.532(3) . ?
C13 Na1 3.030(2) . ?
C16 N3 1.472(2) . ?
C16 C18 1.535(3) . ?
C16 C17 1.536(3) . ?
C16 Lu1 2.9513(18) . ?
C19 N4 1.460(3) . ?
C19 C20 1.535(3) . ?
C19 C21 1.544(3) . ?
C22 N4 1.472(3) . ?
C22 C24 1.536(3) . ?
C22 C23 1.544(3) . ?
C22 Lu1 2.913(2) . ?
C50 N5 1.464(2) . ?
C50 C51 1.529(3) . ?
C50 C52 1.538(3) . ?
C53 N5 1.468(3) . ?
C53 C54 1.538(3) . ?
C53 C55 1.538(3) . ?
C53 Lu2 2.8915(19) . ?
C56 N6 1.472(2) . ?
C56 C57 1.531(3) . ?
C56 C58 1.537(3) . ?
C56 Lu2 2.9289(19) . ?
C59 N6 1.460(2) . ?
C59 C60 1.528(3) . ?
C59 C61 1.535(3) . ?
C59 Na2 3.021(2) . ?
C62 N7 1.472(2) . ?
C62 C63 1.528(3) . ?
C62 C64 1.541(3) . ?
C62 Lu2 2.8762(18) . ?
C65 N7 1.460(2) . ?
C65 C66 1.527(3) . ?
C65 C67 1.531(3) . ?
C68 N8 1.472(2) . ?
C68 C69 1.535(3) . ?
C68 C70 1.538(3) . ?
C71 N8 1.473(2) . ?
C71 C73 1.530(3) . ?
C71 C72 1.542(3) . ?
C71 Na2 3.007(2) . ?
O1 Na1 2.2728(15) . ?
O2 Na2 2.2551(16) . ?
N1 Lu1 2.2583(15) . ?
N1 Na1 2.4306(17) . ?
N2 Lu1 2.1759(15) . ?
N3 Lu1 2.2470(15) . ?
N3 Na1 2.4295(17) . ?
N4 Lu1 2.1856(16) . ?
N5 Lu2 2.1805(15) . ?
N6 Lu2 2.2436(16) . ?
N6 Na2 2.4296(17) . ?
N7 Lu2 2.1753(15) . ?
N8 Lu2 2.2529(15) . ?
N8 Na2 2.4141(17) . ?
Na1 Lu1 3.2799(7) . ?
Na2 Lu2 3.2752(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C01 C02 106.99(18) . . ?
N1 C1 C3 115.63(17) . . ?
N1 C1 C2 114.85(17) . . ?
C3 C1 C2 109.96(17) . . ?
N1 C1 Lu1 47.77(8) . . ?
C3 C1 Lu1 119.84(14) . . ?
C2 C1 Lu1 129.82(14) . . ?
C01 C02 C03 102.28(18) . . ?
C04 C03 C02 102.84(17) . . ?
N1 C4 C5 115.86(16) . . ?
N1 C4 C6 108.81(15) . . ?
C5 C4 C6 107.89(16) . . ?
N1 C4 Na1 50.11(8) . . ?
C5 C4 Na1 89.76(12) . . ?
C6 C4 Na1 78.50(11) . . ?
O1 C04 C03 105.88(16) . . ?
O2 C05 C06 104.99(18) . . ?
C05 C06 C07 101.57(19) . . ?
C08 C07 C06 102.82(18) . . ?
N2 C7 C8 113.89(17) . . ?
N2 C7 C9 114.74(17) . . ?
C8 C7 C9 109.28(16) . . ?
N2 C7 Lu1 46.97(8) . . ?
C8 C7 Lu1 120.67(13) . . ?
C9 C7 Lu1 129.99(13) . . ?
O2 C08 C07 107.51(19) . . ?
N2 C10 C12 111.71(16) . . ?
N2 C10 C11 112.39(16) . . ?
C12 C10 C11 110.98(18) . . ?
N3 C13 C14 115.71(17) . . ?
N3 C13 C15 108.80(16) . . ?
C14 C13 C15 108.54(17) . . ?
N3 C13 Na1 52.37(9) . . ?
C14 C13 Na1 89.89(12) . . ?
C15 C13 Na1 76.14(11) . . ?
N3 C16 C18 114.74(17) . . ?
N3 C16 C17 115.67(16) . . ?
C18 C16 C17 109.82(16) . . ?
N3 C16 Lu1 47.88(8) . . ?
C18 C16 Lu1 129.85(13) . . ?
C17 C16 Lu1 119.96(12) . . ?
N4 C19 C20 111.33(16) . . ?
N4 C19 C21 113.21(17) . . ?
C20 C19 C21 109.25(19) . . ?
N4 C22 C24 115.30(18) . . ?
N4 C22 C23 113.84(17) . . ?
C24 C22 C23 109.03(17) . . ?
N4 C22 Lu1 46.75(9) . . ?
C24 C22 Lu1 131.98(13) . . ?
C23 C22 Lu1 118.92(13) . . ?
N5 C50 C51 111.40(17) . . ?
N5 C50 C52 112.87(19) . . ?
C51 C50 C52 109.6(2) . . ?
N5 C53 C54 115.55(17) . . ?
N5 C53 C55 114.84(18) . . ?
C54 C53 C55 108.63(16) . . ?
N5 C53 Lu2 47.26(8) . . ?
C54 C53 Lu2 128.91(13) . . ?
C55 C53 Lu2 122.25(13) . . ?
N6 C56 C57 115.74(17) . . ?
N6 C56 C58 115.50(16) . . ?
C57 C56 C58 109.40(17) . . ?
N6 C56 Lu2 48.52(8) . . ?
C57 C56 Lu2 121.91(13) . . ?
C58 C56 Lu2 128.10(13) . . ?
N6 C59 C60 108.64(17) . . ?
N6 C59 C61 115.38(18) . . ?
C60 C59 C61 108.97(18) . . ?
N6 C59 Na2 52.61(9) . . ?
C60 C59 Na2 79.93(12) . . ?
C61 C59 Na2 85.61(13) . . ?
N7 C62 C63 114.34(16) . . ?
N7 C62 C64 114.45(16) . . ?
C63 C62 C64 110.02(16) . . ?
N7 C62 Lu2 47.62(8) . . ?
C63 C62 Lu2 120.86(12) . . ?
C64 C62 Lu2 128.97(13) . . ?
N7 C65 C66 111.86(16) . . ?
N7 C65 C67 113.11(18) . . ?
C66 C65 C67 109.74(19) . . ?
N8 C68 C69 115.03(16) . . ?
N8 C68 C70 115.20(16) . . ?
C69 C68 C70 109.72(17) . . ?
N8 C71 C73 108.81(15) . . ?
N8 C71 C72 115.97(17) . . ?
C73 C71 C72 108.12(16) . . ?
N8 C71 Na2 52.58(9) . . ?
C73 C71 Na2 78.06(11) . . ?
C72 C71 Na2 87.63(12) . . ?
C01 O1 C04 108.84(15) . . ?
C01 O1 Na1 122.15(12) . . ?
C04 O1 Na1 128.64(12) . . ?
C08 O2 C05 108.32(17) . . ?
C08 O2 Na2 132.61(14) . . ?
C05 O2 Na2 118.91(13) . . ?
C4 N1 C1 115.80(15) . . ?
C4 N1 Lu1 128.11(11) . . ?
C1 N1 Lu1 103.29(11) . . ?
C4 N1 Na1 102.36(11) . . ?
C1 N1 Na1 115.94(12) . . ?
Lu1 N1 Na1 88.70(5) . . ?
C10 N2 C7 112.91(15) . . ?
C10 N2 Lu1 143.36(13) . . ?
C7 N2 Lu1 103.34(11) . . ?
C13 N3 C16 115.28(15) . . ?
C13 N3 Lu1 129.62(12) . . ?
C16 N3 Lu1 103.05(11) . . ?
C13 N3 Na1 99.03(11) . . ?
C16 N3 Na1 118.98(11) . . ?
Lu1 N3 Na1 88.98(5) . . ?
C19 N4 C22 113.35(16) . . ?
C19 N4 Lu1 142.46(14) . . ?
C22 N4 Lu1 103.86(12) . . ?
C50 N5 C53 113.72(15) . . ?
C50 N5 Lu2 143.04(13) . . ?
C53 N5 Lu2 103.11(11) . . ?
C59 N6 C56 116.28(16) . . ?
C59 N6 Lu2 130.39(13) . . ?
C56 N6 Lu2 102.02(11) . . ?
C59 N6 Na2 98.86(12) . . ?
C56 N6 Na2 118.00(12) . . ?
Lu2 N6 Na2 88.89(6) . . ?
C65 N7 C62 112.85(15) . . ?
C65 N7 Lu2 144.57(13) . . ?
C62 N7 Lu2 102.38(11) . . ?
C68 N8 C71 116.02(15) . . ?
C68 N8 Lu2 104.91(11) . . ?
C71 N8 Lu2 128.16(12) . . ?
C68 N8 Na2 117.37(11) . . ?
C71 N8 Na2 98.42(11) . . ?
Lu2 N8 Na2 89.07(5) . . ?
O1 Na1 N3 136.27(6) . . ?
O1 Na1 N1 133.47(6) . . ?
N3 Na1 N1 86.59(6) . . ?
O1 Na1 C13 109.55(6) . . ?
N3 Na1 C13 28.60(5) . . ?
N1 Na1 C13 106.27(6) . . ?
O1 Na1 C4 121.55(6) . . ?
N3 Na1 C4 102.16(6) . . ?
N1 Na1 C4 27.54(5) . . ?
C13 Na1 C4 127.98(6) . . ?
O1 Na1 Lu1 162.93(5) . . ?
N3 Na1 Lu1 43.23(4) . . ?
N1 Na1 Lu1 43.50(4) . . ?
C13 Na1 Lu1 64.61(4) . . ?
C4 Na1 Lu1 63.66(4) . . ?
O2 Na2 N8 139.91(6) . . ?
O2 Na2 N6 130.61(6) . . ?
N8 Na2 N6 86.68(6) . . ?
O2 Na2 C71 113.84(6) . . ?
N8 Na2 C71 28.99(5) . . ?
N6 Na2 C71 104.62(6) . . ?
O2 Na2 C59 115.05(6) . . ?
N8 Na2 C59 105.00(6) . . ?
N6 Na2 C59 28.53(5) . . ?
C71 Na2 C59 129.44(6) . . ?
O2 Na2 Lu2 166.54(5) . . ?
N8 Na2 Lu2 43.45(4) . . ?
N6 Na2 Lu2 43.23(4) . . ?
C71 Na2 Lu2 64.69(4) . . ?
C59 Na2 Lu2 64.75(4) . . ?
N2 Lu1 N4 109.82(6) . . ?
N2 Lu1 N3 106.07(6) . . ?
N4 Lu1 N3 118.39(6) . . ?
N2 Lu1 N1 119.30(5) . . ?
N4 Lu1 N1 107.76(6) . . ?
N3 Lu1 N1 95.42(5) . . ?
N2 Lu1 C7 29.69(6) . . ?
N4 Lu1 C7 96.94(6) . . ?
N3 Lu1 C7 90.53(5) . . ?
N1 Lu1 C7 147.75(5) . . ?
N2 Lu1 C22 102.50(6) . . ?
N4 Lu1 C22 29.39(6) . . ?
N3 Lu1 C22 144.51(6) . . ?
N1 Lu1 C22 88.47(6) . . ?
C7 Lu1 C22 104.70(6) . . ?
N2 Lu1 C16 119.40(6) . . ?
N4 Lu1 C16 89.33(6) . . ?
N3 Lu1 C16 29.08(5) . . ?
N1 Lu1 C16 106.76(5) . . ?
C7 Lu1 C16 93.64(5) . . ?
C22 Lu1 C16 116.54(6) . . ?
N2 Lu1 C1 90.65(6) . . ?
N4 Lu1 C1 118.48(6) . . ?
N3 Lu1 C1 109.21(6) . . ?
N1 Lu1 C1 28.94(5) . . ?
C7 Lu1 C1 119.95(5) . . ?
C22 Lu1 C1 90.89(6) . . ?
C16 Lu1 C1 130.22(5) . . ?
N2 Lu1 Na1 121.51(4) . . ?
N4 Lu1 Na1 128.66(4) . . ?
N3 Lu1 Na1 47.78(4) . . ?
N1 Lu1 Na1 47.81(4) . . ?
C7 Lu1 Na1 127.19(4) . . ?
C22 Lu1 Na1 128.11(4) . . ?
C16 Lu1 Na1 65.81(4) . . ?
C1 Lu1 Na1 64.63(4) . . ?
N7 Lu2 N5 107.57(6) . . ?
N7 Lu2 N6 118.55(6) . . ?
N5 Lu2 N6 107.73(6) . . ?
N7 Lu2 N8 108.28(6) . . ?
N5 Lu2 N8 119.67(6) . . ?
N6 Lu2 N8 95.35(6) . . ?
N7 Lu2 C62 30.00(6) . . ?
N5 Lu2 C62 96.35(6) . . ?
N6 Lu2 C62 147.16(6) . . ?
N8 Lu2 C62 91.59(5) . . ?
N7 Lu2 C53 96.88(6) . . ?
N5 Lu2 C53 29.63(6) . . ?
N6 Lu2 C53 90.27(6) . . ?
N8 Lu2 C53 147.40(6) . . ?
C62 Lu2 C53 100.89(6) . . ?
N7 Lu2 C56 89.17(6) . . ?
N5 Lu2 C56 118.91(6) . . ?
N6 Lu2 C56 29.45(6) . . ?
N8 Lu2 C56 108.45(5) . . ?
C62 Lu2 C56 118.49(6) . . ?
C53 Lu2 C56 91.93(6) . . ?
N7 Lu2 Na2 125.75(5) . . ?
N5 Lu2 Na2 126.67(5) . . ?
N6 Lu2 Na2 47.88(4) . . ?
N8 Lu2 Na2 47.48(4) . . ?
C62 Lu2 Na2 129.83(4) . . ?
C53 Lu2 Na2 129.28(4) . . ?
C56 Lu2 Na2 65.77(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_mo_ohy12_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1471679'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H72 N4 Na O2 Y'
_chemical_formula_weight         656.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.0168(2)
_cell_length_b                   15.0106(3)
_cell_length_c                   19.3492(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3780.64(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    868
_cell_measurement_theta_min      5.01
_cell_measurement_theta_max      61.14

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.584
_shelx_estimated_absorpt_T_min   0.529
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8633
_exptl_absorpt_correction_T_max  0.9743
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMUS-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68268
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.717
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7709
_reflns_number_gt                7191
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.984

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       COSMO
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          Disorder

_vrf_PLAT220_mo_ohy12_0m_a       
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        3.6 Ratio 
RESPONSE: Check High Ueq as Compared causes in a  
 disordered THF.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+0.3157P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2987 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.0051(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7709
_refine_ls_number_parameters     383
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0510
_refine_ls_wR_factor_gt          0.0503
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.80832(15) 0.38442(11) 0.58585(9) 0.0154(4) Uani 1 1 d . . . . .
N2 N 0.56998(14) 0.54573(12) 0.55665(9) 0.0162(4) Uani 1 1 d . . . . .
N3 N 0.80038(14) 0.59168(11) 0.65608(8) 0.0136(4) Uani 1 1 d . . . . .
N4 N 0.59473(14) 0.40659(12) 0.70345(9) 0.0160(4) Uani 1 1 d . . . . .
O1 O 1.08145(14) 0.52098(14) 0.53894(9) 0.0350(4) Uani 1 1 d . . . . .
O2 O 1.08492(13) 0.47992(13) 0.69418(9) 0.0306(4) Uani 1 1 d . . . . .
Na1 Na 0.94588(6) 0.49479(5) 0.61693(4) 0.0178(2) Uani 1 1 d . . . . .
Y1 Y 0.68597(2) 0.48175(2) 0.62543(2) 0.01138(6) Uani 1 1 d . . . . .
C1 C 0.78170(18) 0.37701(17) 0.51188(12) 0.0217(5) Uani 1 1 d . . . . .
H1 H 0.7262 0.4221 0.5046 0.026 Uiso 1 1 calc R U . . .
C2 C 0.7337(2) 0.28811(17) 0.48960(14) 0.0283(6) Uani 1 1 d . . . . .
H2A H 0.7862 0.2413 0.4906 0.042 Uiso 1 1 calc R U . . .
H2B H 0.7064 0.2937 0.4426 0.042 Uiso 1 1 calc R U . . .
H2C H 0.6779 0.2725 0.5213 0.042 Uiso 1 1 calc R U . . .
C3 C 0.8671(2) 0.40397(18) 0.46144(13) 0.0316(6) Uani 1 1 d . . . . .
H3A H 0.8952 0.4619 0.4751 0.047 Uiso 1 1 calc R U . . .
H3B H 0.8388 0.4082 0.4146 0.047 Uiso 1 1 calc R U . . .
H3C H 0.9217 0.3591 0.4623 0.047 Uiso 1 1 calc R U . . .
C4 C 0.84958(17) 0.30459(15) 0.61921(13) 0.0206(5) Uani 1 1 d . . . . .
H4 H 0.7995 0.2549 0.6119 0.025 Uiso 1 1 calc R U . . .
C5 C 0.85725(19) 0.32182(17) 0.69666(12) 0.0249(6) Uani 1 1 d . . . . .
H5A H 0.9092 0.3677 0.7054 0.037 Uiso 1 1 calc R U . . .
H5B H 0.8769 0.2667 0.7203 0.037 Uiso 1 1 calc R U . . .
H5C H 0.7906 0.3421 0.7141 0.037 Uiso 1 1 calc R U . . .
C6 C 0.9555(2) 0.27364(18) 0.59226(14) 0.0314(6) Uani 1 1 d . . . . .
H6A H 0.9496 0.2566 0.5435 0.047 Uiso 1 1 calc R U . . .
H6B H 0.9789 0.2223 0.6193 0.047 Uiso 1 1 calc R U . . .
H6C H 1.0052 0.3224 0.5968 0.047 Uiso 1 1 calc R U . . .
C7 C 0.52701(18) 0.54505(17) 0.48664(11) 0.0209(5) Uani 1 1 d . . . . .
H7 H 0.4637 0.5827 0.4870 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4956(2) 0.45092(18) 0.46613(13) 0.0300(6) Uani 1 1 d . . . . .
H8A H 0.5559 0.4118 0.4675 0.045 Uiso 1 1 calc R U . . .
H8B H 0.4671 0.4516 0.4192 0.045 Uiso 1 1 calc R U . . .
H8C H 0.4436 0.4288 0.4985 0.045 Uiso 1 1 calc R U . . .
C9 C 0.60045(19) 0.58358(18) 0.43237(12) 0.0267(6) Uani 1 1 d . . . . .
H9A H 0.6163 0.6456 0.4440 0.040 Uiso 1 1 calc R U . . .
H9B H 0.5679 0.5811 0.3867 0.040 Uiso 1 1 calc R U . . .
H9C H 0.6640 0.5486 0.4317 0.040 Uiso 1 1 calc R U . . .
C10 C 0.52360(17) 0.61281(16) 0.60231(12) 0.0196(5) Uani 1 1 d . . . . .
H10 H 0.5596 0.6068 0.6477 0.024 Uiso 1 1 calc R U . . .
C11 C 0.54041(19) 0.70911(16) 0.57920(13) 0.0254(6) Uani 1 1 d . . . . .
H11A H 0.6140 0.7198 0.5725 0.038 Uiso 1 1 calc R U . . .
H11B H 0.5140 0.7497 0.6147 0.038 Uiso 1 1 calc R U . . .
H11C H 0.5040 0.7195 0.5356 0.038 Uiso 1 1 calc R U . . .
C12 C 0.40867(17) 0.59817(17) 0.61743(13) 0.0273(6) Uani 1 1 d . . . . .
H12A H 0.3692 0.6050 0.5746 0.041 Uiso 1 1 calc R U . . .
H12B H 0.3853 0.6422 0.6514 0.041 Uiso 1 1 calc R U . . .
H12C H 0.3984 0.5380 0.6359 0.041 Uiso 1 1 calc R U . . .
C13 C 0.78057(18) 0.59779(15) 0.73113(11) 0.0177(5) Uani 1 1 d . . . . .
H13 H 0.7338 0.5467 0.7417 0.021 Uiso 1 1 calc R U . . .
C14 C 0.72183(19) 0.68088(16) 0.75437(12) 0.0215(5) Uani 1 1 d . . . . .
H14A H 0.7660 0.7334 0.7494 0.032 Uiso 1 1 calc R U . . .
H14B H 0.7016 0.6743 0.8029 0.032 Uiso 1 1 calc R U . . .
H14C H 0.6603 0.6882 0.7257 0.032 Uiso 1 1 calc R U . . .
C15 C 0.8743(2) 0.58394(18) 0.77786(12) 0.0268(6) Uani 1 1 d . . . . .
H15A H 0.9107 0.5297 0.7638 0.040 Uiso 1 1 calc R U . . .
H15B H 0.8518 0.5780 0.8260 0.040 Uiso 1 1 calc R U . . .
H15C H 0.9205 0.6352 0.7737 0.040 Uiso 1 1 calc R U . . .
C16 C 0.82480(16) 0.67544(13) 0.62075(11) 0.0159(4) Uani 1 1 d . . . . .
H16 H 0.7692 0.7192 0.6317 0.019 Uiso 1 1 calc R U . . .
C17 C 0.92781(18) 0.71796(16) 0.64024(12) 0.0234(5) Uani 1 1 d . . . . .
H17A H 0.9278 0.7327 0.6896 0.035 Uiso 1 1 calc R U . . .
H17B H 0.9379 0.7724 0.6131 0.035 Uiso 1 1 calc R U . . .
H17C H 0.9836 0.6760 0.6305 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8231(2) 0.65852(15) 0.54284(11) 0.0209(5) Uani 1 1 d . . . . .
H18A H 0.8796 0.6185 0.5304 0.031 Uiso 1 1 calc R U . . .
H18B H 0.8310 0.7152 0.5182 0.031 Uiso 1 1 calc R U . . .
H18C H 0.7575 0.6311 0.5300 0.031 Uiso 1 1 calc R U . . .
C19 C 0.55328(18) 0.33224(15) 0.66280(12) 0.0203(5) Uani 1 1 d . . . . .
H19 H 0.5863 0.3371 0.6163 0.024 Uiso 1 1 calc R U . . .
C20 C 0.5808(2) 0.23925(17) 0.68945(15) 0.0313(6) Uani 1 1 d . . . . .
H20A H 0.6550 0.2358 0.6977 0.047 Uiso 1 1 calc R U . . .
H20B H 0.5610 0.1946 0.6550 0.047 Uiso 1 1 calc R U . . .
H20C H 0.5440 0.2278 0.7327 0.047 Uiso 1 1 calc R U . . .
C21 C 0.43704(19) 0.33833(18) 0.64965(13) 0.0284(6) Uani 1 1 d . . . . .
H21A H 0.4201 0.3977 0.6319 0.043 Uiso 1 1 calc R U . . .
H21B H 0.4000 0.3280 0.6930 0.043 Uiso 1 1 calc R U . . .
H21C H 0.4169 0.2932 0.6156 0.043 Uiso 1 1 calc R U . . .
C22 C 0.55808(18) 0.40884(16) 0.77513(11) 0.0206(5) Uani 1 1 d . . . . .
H22 H 0.5029 0.3629 0.7799 0.025 Uiso 1 1 calc R U . . .
C23 C 0.5109(2) 0.49910(16) 0.79240(12) 0.0266(6) Uani 1 1 d . . . . .
H23A H 0.5636 0.5455 0.7884 0.040 Uiso 1 1 calc R U . . .
H23B H 0.4842 0.4980 0.8397 0.040 Uiso 1 1 calc R U . . .
H23C H 0.4548 0.5118 0.7601 0.040 Uiso 1 1 calc R U . . .
C24 C 0.6433(2) 0.38605(18) 0.82703(12) 0.0268(6) Uani 1 1 d . . . . .
H24A H 0.6711 0.3269 0.8166 0.040 Uiso 1 1 calc R U . . .
H24B H 0.6149 0.3862 0.8739 0.040 Uiso 1 1 calc R U . . .
H24C H 0.6982 0.4305 0.8237 0.040 Uiso 1 1 calc R U . . .
C01 C 1.1603(4) 0.4556(3) 0.5274(3) 0.0346(12) Uani 0.826(14) 1 d . . P A 1
H10A H 1.1320 0.3945 0.5305 0.041 Uiso 0.826(14) 1 calc R U P A 1
H10B H 1.2165 0.4620 0.5615 0.041 Uiso 0.826(14) 1 calc R U P A 1
C01A C 1.134(2) 0.4429(16) 0.5006(15) 0.0346(12) Uani 0.174(14) 1 d . . P A 2
H01A H 1.1704 0.4046 0.5340 0.041 Uiso 0.174(14) 1 calc R U P A 2
H01B H 1.0809 0.4062 0.4770 0.041 Uiso 0.174(14) 1 calc R U P A 2
C02 C 1.1982(3) 0.4749(3) 0.45517(15) 0.0529(9) Uani 1 1 d . . . . .
H02A H 1.2702 0.4552 0.4491 0.063 Uiso 0.826(14) 1 calc R U P A 1
H02B H 1.1546 0.4454 0.4201 0.063 Uiso 0.826(14) 1 calc R U P A 1
H02C H 1.1840 0.4483 0.4094 0.063 Uiso 0.174(14) 1 calc R U P A 2
H02D H 1.2691 0.4586 0.4686 0.063 Uiso 0.174(14) 1 calc R U P A 2
C03 C 1.1896(3) 0.5749(2) 0.45029(14) 0.0449(7) Uani 1 1 d . . . . .
H10E H 1.2566 0.6037 0.4597 0.054 Uiso 1 1 calc R U . . .
H10F H 1.1654 0.5933 0.4039 0.054 Uiso 1 1 calc R U . . .
C04 C 1.1125(3) 0.5988(2) 0.5047(2) 0.0573(10) Uani 1 1 d . . . . .
H10G H 1.1434 0.6409 0.5382 0.069 Uiso 1 1 calc R U . . .
H10H H 1.0523 0.6280 0.4832 0.069 Uiso 1 1 calc R U . . .
C05 C 1.1473(2) 0.5570(2) 0.70913(15) 0.0366(7) Uani 1 1 d . U . . .
H10I H 1.1042 0.6112 0.7123 0.044 Uiso 1 1 calc R U . . .
H10J H 1.1995 0.5659 0.6726 0.044 Uiso 1 1 calc R U . . .
C06 C 1.1977(2) 0.53761(19) 0.77733(14) 0.0388(7) Uani 1 1 d . U . . .
H10K H 1.1574 0.5631 0.8159 0.047 Uiso 1 1 calc R U . . .
H10L H 1.2682 0.5624 0.7787 0.047 Uiso 1 1 calc R U . . .
C07 C 1.2000(3) 0.4370(2) 0.78144(17) 0.0493(8) Uani 1 1 d . U . . .
H08A H 1.1636 0.4158 0.8233 0.059 Uiso 0.774(14) 1 calc R U P B 1
H08B H 1.2716 0.4149 0.7827 0.059 Uiso 0.774(14) 1 calc R U P B 1
H08C H 1.2645 0.4129 0.7618 0.059 Uiso 0.226(14) 1 calc R U P B 2
H08D H 1.1929 0.4163 0.8298 0.059 Uiso 0.226(14) 1 calc R U P B 2
C08 C 1.1456(5) 0.4052(3) 0.7163(3) 0.0367(12) Uani 0.774(14) 1 d . U P B 1
H10O H 1.1960 0.3883 0.6803 0.044 Uiso 0.774(14) 1 calc R U P B 1
H10P H 1.1013 0.3532 0.7264 0.044 Uiso 0.774(14) 1 calc R U P B 1
C08A C 1.1117(17) 0.4109(12) 0.7402(12) 0.0367(12) Uani 0.226(14) 1 d . . P B 2
H08E H 1.1281 0.3563 0.7137 0.044 Uiso 0.226(14) 1 calc R U P B 2
H08F H 1.0528 0.3976 0.7709 0.044 Uiso 0.226(14) 1 calc R U P B 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
N1 C4 1.463(3) . ?
N1 C1 1.477(3) . ?
N1 Y1 2.2928(18) . ?
N1 Na1 2.512(2) . ?
N2 C7 1.466(3) . ?
N2 C10 1.469(3) . ?
N2 Y1 2.2301(18) . ?
N3 C16 1.466(3) . ?
N3 C13 1.478(3) . ?
N3 Y1 2.3005(18) . ?
N3 Na1 2.5052(19) . ?
N4 C22 1.467(3) . ?
N4 C19 1.468(3) . ?
N4 Y1 2.2275(18) . ?
O1 C04 1.402(3) . ?
O1 C01 1.438(4) . ?
O1 C01A 1.54(2) . ?
O1 Na1 2.3549(18) . ?
O2 C08A 1.410(18) . ?
O2 C08 1.437(5) . ?
O2 C05 1.442(3) . ?
O2 Na1 2.3578(18) . ?
Na1 C4 3.118(2) . ?
Na1 Y1 3.3928(8) . ?
Y1 C10 2.922(2) . ?
Y1 C19 2.923(2) . ?
Y1 C13 2.955(2) . ?
Y1 C1 2.975(2) . ?
C1 C3 1.533(3) . ?
C1 C2 1.535(3) . ?
C4 C5 1.524(3) . ?
C4 C6 1.546(3) . ?
C7 C8 1.524(4) . ?
C7 C9 1.533(3) . ?
C10 C11 1.529(3) . ?
C10 C12 1.540(3) . ?
C13 C14 1.531(3) . ?
C13 C15 1.533(3) . ?
C16 C18 1.529(3) . ?
C16 C17 1.532(3) . ?
C19 C20 1.531(3) . ?
C19 C21 1.537(3) . ?
C22 C23 1.524(3) . ?
C22 C24 1.535(3) . ?
C01 C02 1.510(6) . ?
C01A C02 1.31(2) . ?
C02 C03 1.508(5) . ?
C03 C04 1.498(4) . ?
C05 C06 1.502(4) . ?
C06 C07 1.513(4) . ?
C07 C08A 1.454(18) . ?
C07 C08 1.522(6) . ?

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
C4 N1 C1 116.86(18) . . ?
C4 N1 Y1 129.01(14) . . ?
C1 N1 Y1 102.05(14) . . ?
C4 N1 Na1 99.96(13) . . ?
C1 N1 Na1 116.67(13) . . ?
Y1 N1 Na1 89.71(6) . . ?
C7 N2 C10 113.81(17) . . ?
C7 N2 Y1 143.80(15) . . ?
C10 N2 Y1 102.38(13) . . ?
C16 N3 C13 116.28(17) . . ?
C16 N3 Y1 129.45(13) . . ?
C13 N3 Y1 100.66(13) . . ?
C16 N3 Na1 101.13(12) . . ?
C13 N3 Na1 117.72(13) . . ?
Y1 N3 Na1 89.72(6) . . ?
C22 N4 C19 113.85(17) . . ?
C22 N4 Y1 143.36(14) . . ?
C19 N4 Y1 102.59(12) . . ?
C04 O1 C01 106.8(2) . . ?
C04 O1 C01A 106.2(9) . . ?
C04 O1 Na1 131.12(17) . . ?
C01 O1 Na1 121.38(19) . . ?
C01A O1 Na1 120.7(9) . . ?
C08A O2 C05 108.9(8) . . ?
C08 O2 C05 104.9(2) . . ?
C08A O2 Na1 131.2(8) . . ?
C08 O2 Na1 133.2(2) . . ?
C05 O2 Na1 118.89(15) . . ?
O1 Na1 O2 81.19(7) . . ?
O1 Na1 N3 131.56(7) . . ?
O2 Na1 N3 116.33(7) . . ?
O1 Na1 N1 119.39(7) . . ?
O2 Na1 N1 129.52(7) . . ?
N3 Na1 N1 85.20(6) . . ?
O1 Na1 C4 117.59(7) . . ?
O2 Na1 C4 102.30(7) . . ?
N3 Na1 C4 102.90(6) . . ?
N1 Na1 C4 27.52(6) . . ?
O1 Na1 Y1 141.99(6) . . ?
O2 Na1 Y1 136.82(5) . . ?
N3 Na1 Y1 42.69(4) . . ?
N1 Na1 Y1 42.51(4) . . ?
C4 Na1 Y1 62.98(4) . . ?
N4 Y1 N2 105.16(7) . . ?
N4 Y1 N1 105.90(7) . . ?
N2 Y1 N1 123.05(6) . . ?
N4 Y1 N3 122.26(6) . . ?
N2 Y1 N3 106.45(7) . . ?
N1 Y1 N3 95.36(7) . . ?
N4 Y1 C10 93.39(7) . . ?
N2 Y1 C10 29.42(6) . . ?
N1 Y1 C10 151.68(6) . . ?
N3 Y1 C10 91.42(7) . . ?
N4 Y1 C19 29.36(6) . . ?
N2 Y1 C19 94.49(7) . . ?
N1 Y1 C19 90.22(7) . . ?
N3 Y1 C19 150.40(6) . . ?
C10 Y1 C19 97.32(7) . . ?
N4 Y1 C13 92.96(6) . . ?
N2 Y1 C13 116.19(7) . . ?
N1 Y1 C13 108.50(6) . . ?
N3 Y1 C13 29.43(6) . . ?
C10 Y1 C13 90.60(6) . . ?
C19 Y1 C13 121.84(6) . . ?
N4 Y1 C1 117.14(7) . . ?
N2 Y1 C1 94.04(7) . . ?
N1 Y1 C1 29.04(6) . . ?
N3 Y1 C1 107.35(6) . . ?
C10 Y1 C1 123.07(6) . . ?
C19 Y1 C1 91.40(7) . . ?
C13 Y1 C1 130.39(7) . . ?
N4 Y1 Na1 126.42(5) . . ?
N2 Y1 Na1 128.41(5) . . ?
N1 Y1 Na1 47.77(5) . . ?
N3 Y1 Na1 47.59(5) . . ?
C10 Y1 Na1 132.46(5) . . ?
C19 Y1 Na1 130.21(5) . . ?
C13 Y1 Na1 65.42(5) . . ?
C1 Y1 Na1 64.98(5) . . ?
N1 C1 C3 115.3(2) . . ?
N1 C1 C2 115.7(2) . . ?
C3 C1 C2 110.2(2) . . ?
N1 C1 Y1 48.91(10) . . ?
C3 C1 Y1 129.36(16) . . ?
C2 C1 Y1 119.76(16) . . ?
N1 C4 C5 108.59(18) . . ?
N1 C4 C6 115.1(2) . . ?
C5 C4 C6 108.9(2) . . ?
N1 C4 Na1 52.52(11) . . ?
C5 C4 Na1 80.34(13) . . ?
C6 C4 Na1 84.94(14) . . ?
N2 C7 C8 110.47(19) . . ?
N2 C7 C9 113.11(19) . . ?
C8 C7 C9 109.8(2) . . ?
N2 C10 C11 114.41(19) . . ?
N2 C10 C12 114.6(2) . . ?
C11 C10 C12 109.2(2) . . ?
N2 C10 Y1 48.20(10) . . ?
C11 C10 Y1 125.30(15) . . ?
C12 C10 Y1 125.27(16) . . ?
N3 C13 C14 115.25(19) . . ?
N3 C13 C15 115.61(19) . . ?
C14 C13 C15 109.57(19) . . ?
N3 C13 Y1 49.91(10) . . ?
C14 C13 Y1 118.39(15) . . ?
C15 C13 Y1 131.29(15) . . ?
N3 C16 C18 108.31(17) . . ?
N3 C16 C17 115.61(18) . . ?
C18 C16 C17 108.94(19) . . ?
N4 C19 C20 115.3(2) . . ?
N4 C19 C21 113.9(2) . . ?
C20 C19 C21 109.9(2) . . ?
N4 C19 Y1 48.06(10) . . ?
C20 C19 Y1 130.19(16) . . ?
C21 C19 Y1 119.68(16) . . ?
N4 C22 C23 111.01(19) . . ?
N4 C22 C24 112.25(19) . . ?
C23 C22 C24 110.2(2) . . ?
O1 C01 C02 104.2(3) . . ?
C02 C01A O1 109.0(16) . . ?
C01A C02 C03 111.1(10) . . ?
C03 C02 C01 103.0(3) . . ?
C04 C03 C02 104.1(3) . . ?
O1 C04 C03 109.0(3) . . ?
O2 C05 C06 105.5(2) . . ?
C05 C06 C07 104.3(2) . . ?
C08A C07 C06 103.0(8) . . ?
C06 C07 C08 105.1(3) . . ?
O2 C08 C07 105.0(4) . . ?
O2 C08A C07 110.1(13) . . ?

_refine_diff_density_max         0.259
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.036

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_ts121
_database_code_depnum_ccdc_archive 'CCDC 1471680'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H64 Li N4 O Y'
_chemical_formula_weight         568.68

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'
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.2060(6)
_cell_length_b                   21.1050(7)
_cell_length_c                   21.0749(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.0690(10)
_cell_angle_gamma                90
_cell_volume                     6746.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      4.86
_cell_measurement_theta_max      60.14

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_F_000             2480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.269
_exptl_absorpt_coefficient_mu    1.752
_shelx_estimated_absorpt_T_min   0.606
_shelx_estimated_absorpt_T_max   0.650
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9162
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66778
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.367
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16673
_reflns_number_gt                12299
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COSMO v1.61'
_computing_cell_refinement       'APEX2 v2014.1-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+2.0686P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16673
_refine_ls_number_parameters     725
_refine_ls_number_restraints     1266
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.35561(12) 0.15959(8) -0.05198(8) 0.0216(4) Uani 1 1 d . U . . .
H1 H 0.4009 0.1681 -0.0831 0.026 Uiso 1 1 calc R U . . .
C2 C 0.26920(13) 0.18636(9) -0.08308(9) 0.0275(4) Uani 1 1 d . U . . .
H2A H 0.2204 0.1750 -0.0573 0.041 Uiso 1 1 calc R U . . .
H2B H 0.2585 0.1685 -0.1259 0.041 Uiso 1 1 calc R U . . .
H2C H 0.2735 0.2326 -0.0859 0.041 Uiso 1 1 calc R U . . .
C3 C 0.34938(13) 0.08673(8) -0.04797(10) 0.0290(4) Uani 1 1 d . U . . .
H3A H 0.4061 0.0695 -0.0309 0.043 Uiso 1 1 calc R U . . .
H3B H 0.3349 0.0694 -0.0905 0.043 Uiso 1 1 calc R U . . .
H3C H 0.3033 0.0750 -0.0199 0.043 Uiso 1 1 calc R U . . .
C4 C 0.32190(12) 0.21258(8) 0.04938(8) 0.0208(4) Uani 1 1 d . U . . .
H4 H 0.2825 0.2433 0.0250 0.025 Uiso 1 1 calc R U . . .
C5 C 0.36842(13) 0.24785(9) 0.10551(9) 0.0263(4) Uani 1 1 d . U . . .
H5A H 0.4040 0.2179 0.1320 0.039 Uiso 1 1 calc R U . . .
H5B H 0.3243 0.2675 0.1310 0.039 Uiso 1 1 calc R U . . .
H5C H 0.4067 0.2807 0.0896 0.039 Uiso 1 1 calc R U . . .
C6 C 0.26396(13) 0.16039(9) 0.07493(10) 0.0304(5) Uani 1 1 d . U . . .
H6A H 0.2310 0.1393 0.0393 0.046 Uiso 1 1 calc R U . . .
H6B H 0.2226 0.1791 0.1032 0.046 Uiso 1 1 calc R U . . .
H6C H 0.3013 0.1294 0.0987 0.046 Uiso 1 1 calc R U . . .
C7 C 0.39415(12) 0.36571(9) -0.04482(9) 0.0232(4) Uani 1 1 d . U . . .
H7 H 0.3743 0.3245 -0.0643 0.028 Uiso 1 1 calc R U . . .
C8 C 0.31745(13) 0.38904(9) -0.00709(10) 0.0287(4) Uani 1 1 d . U . . .
H8A H 0.3081 0.3592 0.0274 0.043 Uiso 1 1 calc R U . . .
H8B H 0.2637 0.3918 -0.0355 0.043 Uiso 1 1 calc R U . . .
H8C H 0.3317 0.4309 0.0109 0.043 Uiso 1 1 calc R U . . .
C9 C 0.40752(14) 0.41045(9) -0.10067(9) 0.0320(5) Uani 1 1 d . U . . .
H9A H 0.4259 0.4522 -0.0843 0.048 Uiso 1 1 calc R U . . .
H9B H 0.3521 0.4145 -0.1270 0.048 Uiso 1 1 calc R U . . .
H9C H 0.4531 0.3932 -0.1264 0.048 Uiso 1 1 calc R U . . .
C10 C 0.51365(12) 0.40738(8) 0.02780(9) 0.0232(4) Uani 1 1 d . U . . .
H10 H 0.4779 0.4451 0.0132 0.028 Uiso 1 1 calc R U . . .
C11 C 0.50949(14) 0.40231(9) 0.10001(9) 0.0325(5) Uani 1 1 d . U . . .
H11A H 0.4479 0.3981 0.1103 0.049 Uiso 1 1 calc R U . . .
H11B H 0.5350 0.4405 0.1203 0.049 Uiso 1 1 calc R U . . .
H11C H 0.5429 0.3651 0.1157 0.049 Uiso 1 1 calc R U . . .
C12 C 0.60839(13) 0.41880(9) 0.01028(11) 0.0324(5) Uani 1 1 d . U . . .
H12A H 0.6442 0.3812 0.0211 0.049 Uiso 1 1 calc R U . . .
H12B H 0.6330 0.4554 0.0340 0.049 Uiso 1 1 calc R U . . .
H12C H 0.6085 0.4271 -0.0355 0.049 Uiso 1 1 calc R U . . .
C13 C 0.64222(12) 0.24493(8) 0.07363(9) 0.0242(4) Uani 1 1 d . U . . .
H13 H 0.6075 0.2838 0.0612 0.029 Uiso 1 1 calc R U . . .
C14 C 0.63664(14) 0.23913(9) 0.14589(10) 0.0320(5) Uani 1 1 d . U . . .
H14A H 0.5750 0.2331 0.1554 0.048 Uiso 1 1 calc R U . . .
H14B H 0.6596 0.2779 0.1667 0.048 Uiso 1 1 calc R U . . .
H14C H 0.6717 0.2028 0.1617 0.048 Uiso 1 1 calc R U . . .
C15 C 0.73701(13) 0.25995(9) 0.05797(11) 0.0346(5) Uani 1 1 d . U . . .
H15A H 0.7763 0.2258 0.0738 0.052 Uiso 1 1 calc R U . . .
H15B H 0.7558 0.2999 0.0783 0.052 Uiso 1 1 calc R U . . .
H15C H 0.7395 0.2637 0.0118 0.052 Uiso 1 1 calc R U . . .
C16 C 0.65725(13) 0.14055(9) 0.02073(11) 0.0317(5) Uani 1 1 d . U . . .
H16 H 0.7074 0.1583 -0.0019 0.038 Uiso 1 1 calc R U . . .
C17 C 0.69569(14) 0.10231(10) 0.07817(12) 0.0442(6) Uani 1 1 d . U . . .
H17A H 0.7346 0.1295 0.1054 0.066 Uiso 1 1 calc R U . . .
H17B H 0.7294 0.0664 0.0633 0.066 Uiso 1 1 calc R U . . .
H17C H 0.6476 0.0866 0.1025 0.066 Uiso 1 1 calc R U . . .
C18 C 0.60525(14) 0.09598(10) -0.02468(12) 0.0392(6) Uani 1 1 d . U . . .
H18A H 0.5583 0.0756 -0.0024 0.059 Uiso 1 1 calc R U . . .
H18B H 0.6448 0.0635 -0.0398 0.059 Uiso 1 1 calc R U . . .
H18C H 0.5792 0.1201 -0.0610 0.059 Uiso 1 1 calc R U . . .
C19 C 0.62793(13) 0.26507(9) -0.12513(10) 0.0320(5) Uani 1 1 d . U . . .
H19A H 0.6457 0.2700 -0.0788 0.038 Uiso 0.83(2) 1 calc R U P A 1
H19C H 0.6339 0.2783 -0.0795 0.038 Uiso 0.17(2) 1 calc R U P A 2
C20 C 0.64554(14) 0.32926(10) -0.15677(10) 0.0357(5) Uani 1 1 d . U . . .
H20A H 0.6371 0.3249 -0.2031 0.054 Uiso 1 1 calc R U . . .
H20B H 0.7062 0.3426 -0.1450 0.054 Uiso 1 1 calc R U . . .
H20C H 0.6045 0.3611 -0.1423 0.054 Uiso 1 1 calc R U . . .
C21 C 0.6897(4) 0.2147(2) -0.1509(4) 0.0441(14) Uani 0.83(2) 1 d . U P A 1
H21A H 0.6791 0.1737 -0.1308 0.066 Uiso 0.83(2) 1 calc R U P A 1
H21B H 0.7512 0.2273 -0.1411 0.066 Uiso 0.83(2) 1 calc R U P A 1
H21C H 0.6780 0.2109 -0.1971 0.066 Uiso 0.83(2) 1 calc R U P A 1
C21A C 0.7127(18) 0.2231(13) -0.1270(17) 0.0441(14) Uani 0.17(2) 1 d . U P A 2
H21D H 0.7021 0.1818 -0.1079 0.066 Uiso 0.17(2) 1 calc R U P A 2
H21E H 0.7621 0.2441 -0.1032 0.066 Uiso 0.17(2) 1 calc R U P A 2
H21F H 0.7269 0.2173 -0.1713 0.066 Uiso 0.17(2) 1 calc R U P A 2
C22 C 0.49753(16) 0.23368(10) -0.19467(10) 0.0400(6) Uani 1 1 d . U . . .
H22A H 0.5357 0.2579 -0.2229 0.048 Uiso 0.172(13) 1 calc R U P B 1
H22C H 0.5367 0.2543 -0.2248 0.048 Uiso 0.828(13) 1 calc R U P B 2
C23 C 0.5300(19) 0.1528(10) -0.2014(11) 0.0503(13) Uani 0.172(13) 1 d . U P B 1
H23A H 0.5936 0.1490 -0.1910 0.076 Uiso 0.172(13) 1 calc R U P B 1
H23B H 0.5158 0.1381 -0.2451 0.076 Uiso 0.172(13) 1 calc R U P B 1
H23C H 0.4984 0.1268 -0.1719 0.076 Uiso 0.172(13) 1 calc R U P B 1
C23A C 0.4877(4) 0.1650(2) -0.21318(19) 0.0503(13) Uani 0.828(13) 1 d . U P B 2
H23D H 0.5457 0.1444 -0.2096 0.076 Uiso 0.828(13) 1 calc R U P B 2
H23E H 0.4625 0.1619 -0.2572 0.076 Uiso 0.828(13) 1 calc R U P B 2
H23F H 0.4486 0.1438 -0.1848 0.076 Uiso 0.828(13) 1 calc R U P B 2
C24 C 0.40612(15) 0.26359(12) -0.20492(10) 0.0470(6) Uani 1 1 d . U . . .
H24A H 0.3671 0.2455 -0.1745 0.071 Uiso 1 1 calc R U . . .
H24B H 0.3819 0.2549 -0.2484 0.071 Uiso 1 1 calc R U . . .
H24C H 0.4107 0.3095 -0.1984 0.071 Uiso 1 1 calc R U . . .
C51 C 0.11421(14) -0.01689(10) 0.39440(9) 0.0305(5) Uani 1 1 d . U . . .
H51A H 0.1613 0.0151 0.3882 0.037 Uiso 0.24(2) 1 calc R U P C 1
H51C H 0.1618 0.0149 0.3886 0.037 Uiso 0.76(2) 1 calc R U P C 2
C52 C 0.03527(15) 0.01778(10) 0.41837(9) 0.0380(5) Uani 1 1 d . U . . .
H52A H 0.0135 0.0490 0.3866 0.057 Uiso 1 1 calc R U . . .
H52B H 0.0530 0.0394 0.4584 0.057 Uiso 1 1 calc R U . . .
H52C H -0.0116 -0.0128 0.4255 0.057 Uiso 1 1 calc R U . . .
C53 C 0.1360(11) -0.0500(9) 0.4612(9) 0.029(3) Uani 0.24(2) 1 d . U P C 1
H53A H 0.0914 -0.0823 0.4679 0.044 Uiso 0.24(2) 1 calc R U P C 1
H53B H 0.1357 -0.0182 0.4950 0.044 Uiso 0.24(2) 1 calc R U P C 1
H53C H 0.1943 -0.0699 0.4618 0.044 Uiso 0.24(2) 1 calc R U P C 1
C53A C 0.1514(4) -0.0683(3) 0.4405(4) 0.0364(14) Uani 0.76(2) 1 d . U P C 2
H53D H 0.1054 -0.0996 0.4472 0.055 Uiso 0.76(2) 1 calc R U P C 2
H53E H 0.1710 -0.0488 0.4813 0.055 Uiso 0.76(2) 1 calc R U P C 2
H53F H 0.2014 -0.0892 0.4224 0.055 Uiso 0.76(2) 1 calc R U P C 2
C54 C 0.15480(17) -0.06993(13) 0.28992(17) 0.0234(8) Uani 0.724(7) 1 d . U P D
1
H54 H 0.1325 -0.0591 0.2455 0.028 Uiso 0.724(7) 1 calc R U P D 1
C55 C 0.2455(6) -0.0408(5) 0.2991(3) 0.0338(12) Uani 0.724(7) 1 d . U P D 1
H55A H 0.2409 0.0053 0.2936 0.051 Uiso 0.724(7) 1 calc R U P D 1
H55B H 0.2832 -0.0583 0.2676 0.051 Uiso 0.724(7) 1 calc R U P D 1
H55C H 0.2710 -0.0503 0.3420 0.051 Uiso 0.724(7) 1 calc R U P D 1
C56 C 0.1619(3) -0.1423(2) 0.2920(2) 0.0293(10) Uani 0.724(7) 1 d . U P D 1
H56A H 0.1833 -0.1558 0.3348 0.044 Uiso 0.724(7) 1 calc R U P D 1
H56B H 0.2031 -0.1565 0.2612 0.044 Uiso 0.724(7) 1 calc R U P D 1
H56C H 0.1037 -0.1609 0.2812 0.044 Uiso 0.724(7) 1 calc R U P D 1
C54A C 0.1681(4) -0.0860(3) 0.3275(4) 0.0200(19) Uani 0.276(7) 1 d . U P D 2
H54A H 0.1792 -0.1114 0.3673 0.024 Uiso 0.276(7) 1 calc R U P D 2
C55A C 0.2521(17) -0.0443(14) 0.3150(10) 0.0338(12) Uani 0.276(7) 1 d . U P D 2
H55D H 0.2373 -0.0147 0.2801 0.051 Uiso 0.276(7) 1 calc R U P D 2
H55E H 0.3003 -0.0720 0.3037 0.051 Uiso 0.276(7) 1 calc R U P D 2
H55F H 0.2706 -0.0205 0.3536 0.051 Uiso 0.276(7) 1 calc R U P D 2
C56A C 0.1452(8) -0.1289(6) 0.2720(6) 0.026(2) Uani 0.276(7) 1 d . U P D 2
H56D H 0.1005 -0.1595 0.2835 0.038 Uiso 0.276(7) 1 calc R U P D 2
H56E H 0.1981 -0.1515 0.2608 0.038 Uiso 0.276(7) 1 calc R U P D 2
H56F H 0.1218 -0.1036 0.2356 0.038 Uiso 0.276(7) 1 calc R U P D 2
C61 C -0.17783(13) -0.00322(8) 0.30061(9) 0.0248(4) Uani 1 1 d . U . . .
H61 H -0.1417 0.0363 0.3056 0.030 Uiso 1 1 calc R U . . .
C62 C -0.21391(14) -0.01434(10) 0.36613(10) 0.0341(5) Uani 1 1 d . U . . .
H62A H -0.2558 -0.0497 0.3633 0.051 Uiso 1 1 calc R U . . .
H62B H -0.2439 0.0240 0.3795 0.051 Uiso 1 1 calc R U . . .
H62C H -0.1651 -0.0245 0.3973 0.051 Uiso 1 1 calc R U . . .
C63 C -0.25396(13) 0.01353(10) 0.25202(10) 0.0313(5) Uani 1 1 d . U . . .
H63A H -0.2306 0.0224 0.2108 0.047 Uiso 1 1 calc R U . . .
H63B H -0.2848 0.0511 0.2665 0.047 Uiso 1 1 calc R U . . .
H63C H -0.2952 -0.0222 0.2477 0.047 Uiso 1 1 calc R U . . .
C64 C -0.15817(12) -0.10565(8) 0.24391(9) 0.0230(4) Uani 1 1 d . U . . .
H64 H -0.1912 -0.0880 0.2051 0.028 Uiso 1 1 calc R U . . .
C65 C -0.08551(13) -0.14870(8) 0.22226(9) 0.0276(4) Uani 1 1 d . U . . .
H65A H -0.0429 -0.1234 0.2004 0.041 Uiso 1 1 calc R U . . .
H65B H -0.1114 -0.1809 0.1931 0.041 Uiso 1 1 calc R U . . .
H65C H -0.0555 -0.1695 0.2594 0.041 Uiso 1 1 calc R U . . .
C66 C -0.22227(13) -0.14609(9) 0.27986(10) 0.0326(5) Uani 1 1 d . U . . .
H66A H -0.1927 -0.1608 0.3200 0.049 Uiso 1 1 calc R U . . .
H66B H -0.2412 -0.1827 0.2538 0.049 Uiso 1 1 calc R U . . .
H66C H -0.2738 -0.1206 0.2887 0.049 Uiso 1 1 calc R U . . .
C71 C -0.04371(13) 0.16831(9) 0.27712(10) 0.0317(5) Uani 1 1 d . U . . .
H71 H -0.0064 0.2058 0.2680 0.038 Uiso 1 1 calc R U . . .
C72 C -0.12311(15) 0.16808(10) 0.22849(11) 0.0400(5) Uani 1 1 d . U . . .
H72A H -0.1026 0.1670 0.1854 0.060 Uiso 1 1 calc R U . . .
H72B H -0.1582 0.2064 0.2337 0.060 Uiso 1 1 calc R U . . .
H72C H -0.1594 0.1306 0.2351 0.060 Uiso 1 1 calc R U . . .
C73 C -0.07554(15) 0.17673(11) 0.34406(12) 0.0488(7) Uani 1 1 d . U . . .
H73A H -0.1162 0.1423 0.3529 0.073 Uiso 1 1 calc R U . . .
H73B H -0.1060 0.2175 0.3466 0.073 Uiso 1 1 calc R U . . .
H73C H -0.0248 0.1758 0.3754 0.073 Uiso 1 1 calc R U . . .
C74 C 0.10497(13) 0.12356(9) 0.27497(9) 0.0249(4) Uani 1 1 d . U . . .
H74 H 0.1335 0.0810 0.2733 0.030 Uiso 1 1 calc R U . . .
C75 C 0.13712(16) 0.16051(11) 0.21849(10) 0.0427(6) Uani 1 1 d . U . . .
H75A H 0.1177 0.1389 0.1788 0.064 Uiso 1 1 calc R U . . .
H75B H 0.2017 0.1628 0.2223 0.064 Uiso 1 1 calc R U . . .
H75C H 0.1126 0.2035 0.2182 0.064 Uiso 1 1 calc R U . . .
C76 C 0.14346(13) 0.15420(9) 0.33692(9) 0.0290(4) Uani 1 1 d . U . . .
H76A H 0.1200 0.1972 0.3403 0.044 Uiso 1 1 calc R U . . .
H76B H 0.2078 0.1560 0.3367 0.044 Uiso 1 1 calc R U . . .
H76C H 0.1271 0.1289 0.3733 0.044 Uiso 1 1 calc R U . . .
C81 C 0.08729(13) -0.03266(9) 0.10625(9) 0.0263(4) Uani 1 1 d . U . . .
H81 H 0.0653 -0.0174 0.0631 0.032 Uiso 1 1 calc R U . . .
C82 C 0.17890(15) -0.00429(13) 0.12065(11) 0.0502(7) Uani 1 1 d . U . . .
H82A H 0.1744 0.0420 0.1227 0.075 Uiso 1 1 calc R U . . .
H82B H 0.2170 -0.0162 0.0870 0.075 Uiso 1 1 calc R U . . .
H82C H 0.2042 -0.0205 0.1615 0.075 Uiso 1 1 calc R U . . .
C83 C 0.09223(15) -0.10475(10) 0.10310(10) 0.0378(5) Uani 1 1 d . U . . .
H83A H 0.1140 -0.1214 0.1447 0.057 Uiso 1 1 calc R U . . .
H83B H 0.1325 -0.1172 0.0710 0.057 Uiso 1 1 calc R U . . .
H83C H 0.0334 -0.1219 0.0916 0.057 Uiso 1 1 calc R U . . .
C84 C -0.05507(12) 0.01749(9) 0.11988(8) 0.0222(4) Uani 1 1 d . U . . .
H84 H -0.0926 0.0301 0.1548 0.027 Uiso 1 1 calc R U . . .
C85 C -0.04033(14) 0.07853(9) 0.08215(9) 0.0298(5) Uani 1 1 d . U . . .
H85A H -0.0102 0.1099 0.1102 0.045 Uiso 1 1 calc R U . . .
H85B H -0.0974 0.0955 0.0655 0.045 Uiso 1 1 calc R U . . .
H85C H -0.0040 0.0691 0.0467 0.045 Uiso 1 1 calc R U . . .
C86 C -0.11067(12) -0.02975(9) 0.07869(9) 0.0259(4) Uani 1 1 d . U . . .
H86A H -0.0776 -0.0432 0.0428 0.039 Uiso 1 1 calc R U . . .
H86B H -0.1658 -0.0094 0.0627 0.039 Uiso 1 1 calc R U . . .
H86C H -0.1241 -0.0668 0.1044 0.039 Uiso 1 1 calc R U . . .
C01 C 0.44197(15) 0.03013(9) 0.12456(10) 0.0356(5) Uani 1 1 d . U . . .
H01A H 0.4862 -0.0011 0.1122 0.043 Uiso 0.690(10) 1 calc R U P E 1
H01B H 0.3928 0.0315 0.0912 0.043 Uiso 0.690(10) 1 calc R U P E 1
H01C H 0.4676 0.0083 0.0886 0.043 Uiso 0.310(10) 1 calc R U P E 2
H01D H 0.3774 0.0336 0.1154 0.043 Uiso 0.310(10) 1 calc R U P E 2
C02 C 0.4088(3) 0.0141(2) 0.1895(2) 0.0458(13) Uani 0.690(10) 1 d . U P E 1
H02A H 0.3519 0.0353 0.1957 0.055 Uiso 0.690(10) 1 calc R U P E 1
H02B H 0.4017 -0.0322 0.1948 0.055 Uiso 0.690(10) 1 calc R U P E 1
C02A C 0.4630(11) -0.0046(4) 0.1849(4) 0.049(3) Uani 0.310(10) 1 d . U P E 2
H02C H 0.4127 -0.0320 0.1945 0.059 Uiso 0.310(10) 1 calc R U P E 2
H02D H 0.5153 -0.0319 0.1810 0.059 Uiso 0.310(10) 1 calc R U P E 2
C03 C 0.4797(2) 0.03914(13) 0.23363(12) 0.0605(8) Uani 1 1 d . U . . .
H03A H 0.5283 0.0081 0.2402 0.073 Uiso 0.690(10) 1 calc R U P E 1
H03B H 0.4573 0.0496 0.2753 0.073 Uiso 0.690(10) 1 calc R U P E 1
H03C H 0.5259 0.0233 0.2651 0.073 Uiso 0.310(10) 1 calc R U P E 2
H03D H 0.4256 0.0479 0.2556 0.073 Uiso 0.310(10) 1 calc R U P E 2
C04 C 0.51038(16) 0.09777(10) 0.20127(10) 0.0403(6) Uani 1 1 d . U . . .
H04A H 0.4846 0.1361 0.2198 0.048 Uiso 1 1 calc R U . . .
H04B H 0.5754 0.1011 0.2063 0.048 Uiso 1 1 calc R U . . .
C05 C -0.09907(18) -0.16992(12) 0.45218(12) 0.0516(7) Uani 1 1 d . U . . .
H05A H -0.1611 -0.1731 0.4346 0.062 Uiso 0.650(8) 1 calc R U P F 1
H05B H -0.0930 -0.1324 0.4803 0.062 Uiso 0.650(8) 1 calc R U P F 1
H05C H -0.1056 -0.1274 0.4711 0.062 Uiso 0.350(8) 1 calc R U P F 2
H05D H -0.1579 -0.1837 0.4341 0.062 Uiso 0.350(8) 1 calc R U P F 2
C06 C -0.0695(3) -0.2333(3) 0.4904(2) 0.0343(7) Uani 0.650(8) 1 d . U P F 1
H06A H -0.0737 -0.2278 0.5367 0.041 Uiso 0.650(8) 1 calc R U P F 1
H06B H -0.1062 -0.2699 0.4757 0.041 Uiso 0.650(8) 1 calc R U P F 1
C07 C 0.0251(3) -0.2418(2) 0.4745(2) 0.0343(7) Uani 0.650(8) 1 d . U P F 1
H07A H 0.0444 -0.2865 0.4787 0.041 Uiso 0.650(8) 1 calc R U P F 1
H07B H 0.0659 -0.2144 0.5010 0.041 Uiso 0.650(8) 1 calc R U P F 1
C06A C -0.0725(6) -0.2077(5) 0.4948(4) 0.0343(7) Uani 0.350(8) 1 d . U P F 2
H06C H -0.1231 -0.2289 0.5131 0.041 Uiso 0.350(8) 1 calc R U P F 2
H06D H -0.0379 -0.1851 0.5293 0.041 Uiso 0.350(8) 1 calc R U P F 2
C07A C -0.0163(8) -0.2553(4) 0.4647(4) 0.044(2) Uani 0.350(8) 1 d . U P F 2
H07C H -0.0509 -0.2934 0.4516 0.053 Uiso 0.350(8) 1 calc R U P F 2
H07D H 0.0339 -0.2682 0.4944 0.053 Uiso 0.350(8) 1 calc R U P F 2
C08A C 0.01689(16) -0.22045(10) 0.40551(10) 0.0378(5) Uani 1 1 d . U . . .
H08A H 0.0756 -0.2095 0.3912 0.045 Uiso 0.650(8) 1 calc R U P F 1
H08B H -0.0086 -0.2548 0.3780 0.045 Uiso 0.650(8) 1 calc R U P F 1
H08C H 0.0797 -0.2082 0.4125 0.045 Uiso 0.350(8) 1 calc R U P F 2
H08D H 0.0089 -0.2468 0.3667 0.045 Uiso 0.350(8) 1 calc R U P F 2
N1 N 0.38936(9) 0.19096(7) 0.00746(7) 0.0175(3) Uani 1 1 d . U . . .
N2 N 0.47545(10) 0.35172(7) -0.00581(7) 0.0203(3) Uani 1 1 d . U . . .
N3 N 0.59911(10) 0.19329(7) 0.03619(7) 0.0211(3) Uani 1 1 d . U . . .
N4 N 0.53542(11) 0.24521(7) -0.12970(8) 0.0269(4) Uani 1 1 d . U . . .
N5 N 0.08750(10) -0.04440(7) 0.33216(7) 0.0237(3) Uani 1 1 d . U . . .
N6 N -0.11656(10) -0.05235(7) 0.27993(7) 0.0194(3) Uani 1 1 d . U . . .
N7 N 0.00985(10) 0.11124(7) 0.27107(7) 0.0214(3) Uani 1 1 d . U . . .
N8 N 0.02526(10) -0.00966(7) 0.15162(7) 0.0210(3) Uani 1 1 d . U . . .
O2 O -0.03991(9) -0.16578(6) 0.40173(6) 0.0274(3) Uani 1 1 d . U . . .
O1 O 0.48089(9) 0.09176(6) 0.13476(6) 0.0280(3) Uani 1 1 d . U . . .
Y1 Y 0.50180(2) 0.25178(2) -0.02934(2) 0.01634(4) Uani 1 1 d . U . . .
Y2 Y 0.00316(2) 0.00764(2) 0.25259(2) 0.01689(5) Uani 1 1 d . U . . .
Li1 Li 0.4877(2) 0.15147(14) 0.06697(15) 0.0249(7) Uani 1 1 d . U . . .
Li2 Li -0.0268(2) -0.09442(15) 0.34525(16) 0.0274(7) Uani 1 1 d . U . . .


_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
C1 N1 1.476(2) . ?
C1 C2 1.534(3) . ?
C1 C3 1.543(2) . ?
C1 Y1 2.9672(17) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.473(2) . ?
C4 C5 1.528(3) . ?
C4 C6 1.532(2) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.465(2) . ?
C7 C9 1.534(3) . ?
C7 C8 1.538(2) . ?
C7 Y1 2.9141(18) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N2 1.470(2) . ?
C10 C11 1.531(3) . ?
C10 C12 1.531(3) . ?
C10 H10 1.0000 . ?
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 N3 1.472(2) . ?
C13 C15 1.535(3) . ?
C13 C14 1.536(3) . ?
C13 Y1 2.9378(19) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.472(2) . ?
C16 C18 1.523(3) . ?
C16 C17 1.535(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N4 1.464(2) . ?
C19 C20 1.542(3) . ?
C19 C21 1.543(4) . ?
C19 C21A 1.57(2) . ?
C19 Y1 2.8951(19) . ?
C19 H19A 1.0000 . ?
C19 H19C 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 N4 1.468(3) . ?
C22 C23A 1.506(4) . ?
C22 C24 1.528(3) . ?
C22 C23 1.79(2) . ?
C22 H22A 1.0000 . ?
C22 H22C 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C51 N5 1.465(2) . ?
C51 C52 1.522(3) . ?
C51 C53A 1.536(4) . ?
C51 C53 1.584(14) . ?
C51 H51A 1.0000 . ?
C51 H51C 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54 N5 1.503(3) . ?
C54 C55 1.509(9) . ?
C54 C56 1.531(6) . ?
C54 Y2 2.891(3) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C54A C56A 1.500(16) . ?
C54A N5 1.516(7) . ?
C54A C55A 1.59(3) . ?
C54A H54A 1.0000 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C61 N6 1.480(2) . ?
C61 C63 1.532(3) . ?
C61 C62 1.540(3) . ?
C61 Y2 3.0076(19) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 N6 1.474(2) . ?
C64 C65 1.525(3) . ?
C64 C66 1.535(2) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C71 N7 1.465(2) . ?
C71 C72 1.527(3) . ?
C71 C73 1.534(3) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 N7 1.466(2) . ?
C74 C75 1.532(3) . ?
C74 C76 1.535(3) . ?
C74 Y2 2.9157(18) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C81 N8 1.472(2) . ?
C81 C83 1.525(3) . ?
C81 C82 1.527(3) . ?
C81 H81 1.0000 . ?
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 N8 1.467(2) . ?
C84 C86 1.536(2) . ?
C84 C85 1.539(2) . ?
C84 Y2 2.8806(18) . ?
C84 H84 1.0000 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C01 O1 1.439(2) . ?
C01 C02A 1.484(9) . ?
C01 C02 1.531(5) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
C01 H01C 0.9900 . ?
C01 H01D 0.9900 . ?
C02 C03 1.471(5) . ?
C02 H02A 0.9900 . ?
C02 H02B 0.9900 . ?
C02A C03 1.391(8) . ?
C02A H02C 0.9900 . ?
C02A H02D 0.9900 . ?
C03 C04 1.503(3) . ?
C03 H03A 0.9900 . ?
C03 H03B 0.9900 . ?
C03 H03C 0.9900 . ?
C03 H03D 0.9900 . ?
C04 O1 1.447(2) . ?
C04 H04A 0.9900 . ?
C04 H04B 0.9900 . ?
C05 C06A 1.248(9) . ?
C05 O2 1.443(2) . ?
C05 C06 1.608(5) . ?
C05 H05A 0.9900 . ?
C05 H05B 0.9900 . ?
C05 H05C 0.9900 . ?
C05 H05D 0.9900 . ?
C06 C07 1.511(6) . ?
C06 H06A 0.9900 . ?
C06 H06B 0.9900 . ?
C07 C08A 1.518(4) . ?
C07 H07A 0.9900 . ?
C07 H07B 0.9900 . ?
C06A C07A 1.490(12) . ?
C06A H06C 0.9900 . ?
C06A H06D 0.9900 . ?
C07A C08A 1.562(8) . ?
C07A H07C 0.9900 . ?
C07A H07D 0.9900 . ?
C08A O2 1.440(2) . ?
C08A H08A 0.9900 . ?
C08A H08B 0.9900 . ?
C08A H08C 0.9900 . ?
C08A H08D 0.9900 . ?
N1 Li1 2.058(3) . ?
N1 Y1 2.3153(14) . ?
N2 Y1 2.2100(14) . ?
N3 Li1 2.056(3) . ?
N3 Y1 2.3088(15) . ?
N4 Y1 2.2153(15) . ?
N5 Li2 2.068(4) . ?
N5 Y2 2.3146(16) . ?
N6 Li2 2.069(4) . ?
N6 Y2 2.3233(14) . ?
N7 Y2 2.2221(14) . ?
N8 Y2 2.2081(14) . ?
O2 Li2 1.939(3) . ?
O1 Li1 1.913(3) . ?
Y1 Li1 2.951(3) . ?
Y2 Li2 2.964(3) . ?

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
N1 C1 C2 115.66(15) . . ?
N1 C1 C3 114.80(15) . . ?
C2 C1 C3 109.65(15) . . ?
N1 C1 Y1 50.07(8) . . ?
C2 C1 Y1 115.88(11) . . ?
C3 C1 Y1 133.85(12) . . ?
N1 C1 H1 105.2 . . ?
C2 C1 H1 105.2 . . ?
C3 C1 H1 105.2 . . ?
Y1 C1 H1 56.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 108.14(14) . . ?
N1 C4 C6 115.50(15) . . ?
C5 C4 C6 108.92(15) . . ?
N1 C4 H4 108.0 . . ?
C5 C4 H4 108.0 . . ?
C6 C4 H4 108.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C9 113.71(15) . . ?
N2 C7 C8 114.50(15) . . ?
C9 C7 C8 110.26(15) . . ?
N2 C7 Y1 47.63(8) . . ?
C9 C7 Y1 119.34(12) . . ?
C8 C7 Y1 130.29(12) . . ?
N2 C7 H7 105.9 . . ?
C9 C7 H7 105.9 . . ?
C8 C7 H7 105.9 . . ?
Y1 C7 H7 58.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 112.36(15) . . ?
N2 C10 C12 110.86(15) . . ?
C11 C10 C12 110.88(17) . . ?
N2 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C15 115.28(16) . . ?
N3 C13 C14 114.74(15) . . ?
C15 C13 C14 110.39(16) . . ?
N3 C13 Y1 50.79(8) . . ?
C15 C13 Y1 118.40(13) . . ?
C14 C13 Y1 130.38(12) . . ?
N3 C13 H13 105.1 . . ?
C15 C13 H13 105.1 . . ?
C14 C13 H13 105.1 . . ?
Y1 C13 H13 54.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C18 108.23(16) . . ?
N3 C16 C17 115.08(18) . . ?
C18 C16 C17 108.81(17) . . ?
N3 C16 H16 108.2 . . ?
C18 C16 H16 108.2 . . ?
C17 C16 H16 108.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C20 114.74(17) . . ?
N4 C19 C21 112.7(3) . . ?
C20 C19 C21 109.0(2) . . ?
N4 C19 C21A 128.7(12) . . ?
C20 C19 C21A 108.5(9) . . ?
N4 C19 Y1 48.50(8) . . ?
C20 C19 Y1 122.05(13) . . ?
C21 C19 Y1 128.93(18) . . ?
C21A C19 Y1 123.4(10) . . ?
N4 C19 H19A 106.7 . . ?
C20 C19 H19A 106.7 . . ?
C21 C19 H19A 106.7 . . ?
Y1 C19 H19A 58.4 . . ?
N4 C19 H19C 99.5 . . ?
C20 C19 H19C 99.5 . . ?
C21A C19 H19C 99.5 . . ?
Y1 C19 H19C 51.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
N4 C22 C23A 115.2(3) . . ?
N4 C22 C24 110.88(17) . . ?
C23A C22 C24 106.8(3) . . ?
N4 C22 C23 98.1(8) . . ?
C24 C22 C23 129.6(9) . . ?
N4 C22 H22A 105.4 . . ?
C24 C22 H22A 105.4 . . ?
C23 C22 H22A 105.4 . . ?
N4 C22 H22C 107.9 . . ?
C23A C22 H22C 107.9 . . ?
C24 C22 H22C 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23A H23D 109.5 . . ?
C22 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C51 C52 108.21(16) . . ?
N5 C51 C53A 110.6(4) . . ?
C52 C51 C53A 113.1(4) . . ?
N5 C51 C53 130.4(8) . . ?
C52 C51 C53 92.1(9) . . ?
N5 C51 H51A 107.9 . . ?
C52 C51 H51A 107.9 . . ?
C53 C51 H51A 107.9 . . ?
N5 C51 H51C 108.2 . . ?
C52 C51 H51C 108.2 . . ?
C53A C51 H51C 108.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C53A H53D 109.5 . . ?
C51 C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
C51 C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
N5 C54 C55 115.6(4) . . ?
N5 C54 C56 113.0(3) . . ?
C55 C54 C56 110.0(4) . . ?
N5 C54 Y2 52.75(11) . . ?
C55 C54 Y2 120.5(4) . . ?
C56 C54 Y2 128.7(2) . . ?
N5 C54 H54 105.8 . . ?
C55 C54 H54 105.8 . . ?
C56 C54 H54 105.8 . . ?
Y2 C54 H54 53.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C56A C54A N5 104.8(7) . . ?
C56A C54A C55A 110.5(11) . . ?
N5 C54A C55A 110.7(11) . . ?
C56A C54A H54A 110.3 . . ?
N5 C54A H54A 110.3 . . ?
C55A C54A H54A 110.3 . . ?
C54A C55A H55D 109.5 . . ?
C54A C55A H55E 109.5 . . ?
H55D C55A H55E 109.5 . . ?
C54A C55A H55F 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C54A C56A H56D 109.5 . . ?
C54A C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C54A C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
N6 C61 C63 115.24(16) . . ?
N6 C61 C62 115.41(15) . . ?
C63 C61 C62 109.53(16) . . ?
N6 C61 Y2 49.02(8) . . ?
C63 C61 Y2 115.07(12) . . ?
C62 C61 Y2 134.93(13) . . ?
N6 C61 H61 105.2 . . ?
C63 C61 H61 105.2 . . ?
C62 C61 H61 105.2 . . ?
Y2 C61 H61 57.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N6 C64 C65 108.36(15) . . ?
N6 C64 C66 115.75(15) . . ?
C65 C64 C66 108.37(15) . . ?
N6 C64 H64 108.0 . . ?
C65 C64 H64 108.0 . . ?
C66 C64 H64 108.0 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N7 C71 C72 110.92(16) . . ?
N7 C71 C73 112.89(17) . . ?
C72 C71 C73 109.37(18) . . ?
N7 C71 H71 107.8 . . ?
C72 C71 H71 107.8 . . ?
C73 C71 H71 107.8 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N7 C74 C75 114.50(17) . . ?
N7 C74 C76 115.93(15) . . ?
C75 C74 C76 108.85(16) . . ?
N7 C74 Y2 48.07(8) . . ?
C75 C74 Y2 119.77(13) . . ?
C76 C74 Y2 131.07(12) . . ?
N7 C74 H74 105.5 . . ?
C75 C74 H74 105.5 . . ?
C76 C74 H74 105.5 . . ?
Y2 C74 H74 57.8 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N8 C81 C83 113.14(15) . . ?
N8 C81 C82 111.05(16) . . ?
C83 C81 C82 110.66(18) . . ?
N8 C81 H81 107.2 . . ?
C83 C81 H81 107.2 . . ?
C82 C81 H81 107.2 . . ?
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 . . ?
N8 C84 C86 114.30(15) . . ?
N8 C84 C85 114.55(15) . . ?
C86 C84 C85 110.24(15) . . ?
N8 C84 Y2 48.74(8) . . ?
C86 C84 Y2 128.39(12) . . ?
C85 C84 Y2 121.07(12) . . ?
N8 C84 H84 105.6 . . ?
C86 C84 H84 105.6 . . ?
C85 C84 H84 105.6 . . ?
Y2 C84 H84 57.1 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O1 C01 C02A 104.9(4) . . ?
O1 C01 C02 103.0(2) . . ?
O1 C01 H01A 111.2 . . ?
C02 C01 H01A 111.2 . . ?
O1 C01 H01B 111.2 . . ?
C02 C01 H01B 111.2 . . ?
H01A C01 H01B 109.1 . . ?
O1 C01 H01C 110.8 . . ?
C02A C01 H01C 110.8 . . ?
O1 C01 H01D 110.8 . . ?
C02A C01 H01D 110.8 . . ?
H01C C01 H01D 108.8 . . ?
C03 C02 C01 102.2(3) . . ?
C03 C02 H02A 111.3 . . ?
C01 C02 H02A 111.3 . . ?
C03 C02 H02B 111.3 . . ?
C01 C02 H02B 111.3 . . ?
H02A C02 H02B 109.2 . . ?
C03 C02A C01 108.7(6) . . ?
C03 C02A H02C 109.9 . . ?
C01 C02A H02C 109.9 . . ?
C03 C02A H02D 109.9 . . ?
C01 C02A H02D 109.9 . . ?
H02C C02A H02D 108.3 . . ?
C02A C03 C04 105.0(4) . . ?
C02 C03 C04 104.2(2) . . ?
C02 C03 H03A 110.9 . . ?
C04 C03 H03A 110.9 . . ?
C02 C03 H03B 110.9 . . ?
C04 C03 H03B 110.9 . . ?
H03A C03 H03B 108.9 . . ?
C02A C03 H03C 110.7 . . ?
C04 C03 H03C 110.7 . . ?
C02A C03 H03D 110.7 . . ?
C04 C03 H03D 110.7 . . ?
H03C C03 H03D 108.8 . . ?
O1 C04 C03 106.42(17) . . ?
O1 C04 H04A 110.4 . . ?
C03 C04 H04A 110.4 . . ?
O1 C04 H04B 110.4 . . ?
C03 C04 H04B 110.4 . . ?
H04A C04 H04B 108.6 . . ?
C06A C05 O2 112.5(5) . . ?
O2 C05 C06 104.6(2) . . ?
O2 C05 H05A 110.8 . . ?
C06 C05 H05A 110.8 . . ?
O2 C05 H05B 110.8 . . ?
C06 C05 H05B 110.8 . . ?
H05A C05 H05B 108.9 . . ?
C06A C05 H05C 109.1 . . ?
O2 C05 H05C 109.1 . . ?
C06A C05 H05D 109.1 . . ?
O2 C05 H05D 109.1 . . ?
H05C C05 H05D 107.8 . . ?
C07 C06 C05 103.0(3) . . ?
C07 C06 H06A 111.2 . . ?
C05 C06 H06A 111.2 . . ?
C07 C06 H06B 111.2 . . ?
C05 C06 H06B 111.2 . . ?
H06A C06 H06B 109.1 . . ?
C06 C07 C08A 99.3(3) . . ?
C06 C07 H07A 111.9 . . ?
C08A C07 H07A 111.9 . . ?
C06 C07 H07B 111.9 . . ?
C08A C07 H07B 111.9 . . ?
H07A C07 H07B 109.6 . . ?
C05 C06A C07A 106.9(7) . . ?
C05 C06A H06C 110.3 . . ?
C07A C06A H06C 110.3 . . ?
C05 C06A H06D 110.3 . . ?
C07A C06A H06D 110.3 . . ?
H06C C06A H06D 108.6 . . ?
C06A C07A C08A 104.5(6) . . ?
C06A C07A H07C 110.9 . . ?
C08A C07A H07C 110.9 . . ?
C06A C07A H07D 110.9 . . ?
C08A C07A H07D 110.9 . . ?
H07C C07A H07D 108.9 . . ?
O2 C08A C07 107.4(2) . . ?
O2 C08A C07A 101.3(4) . . ?
O2 C08A H08A 110.2 . . ?
C07 C08A H08A 110.2 . . ?
O2 C08A H08B 110.2 . . ?
C07 C08A H08B 110.2 . . ?
H08A C08A H08B 108.5 . . ?
O2 C08A H08C 111.5 . . ?
C07A C08A H08C 111.5 . . ?
O2 C08A H08D 111.5 . . ?
C07A C08A H08D 111.5 . . ?
H08C C08A H08D 109.3 . . ?
C4 N1 C1 115.65(14) . . ?
C4 N1 Li1 105.48(14) . . ?
C1 N1 Li1 121.94(14) . . ?
C4 N1 Y1 126.26(11) . . ?
C1 N1 Y1 100.65(10) . . ?
Li1 N1 Y1 84.64(10) . . ?
C7 N2 C10 113.47(14) . . ?
C7 N2 Y1 103.03(10) . . ?
C10 N2 Y1 143.05(12) . . ?
C13 N3 C16 115.27(14) . . ?
C13 N3 Li1 119.63(14) . . ?
C16 N3 Li1 105.46(14) . . ?
C13 N3 Y1 99.60(10) . . ?
C16 N3 Y1 129.89(12) . . ?
Li1 N3 Y1 84.88(10) . . ?
C19 N4 C22 114.87(16) . . ?
C19 N4 Y1 101.82(12) . . ?
C22 N4 Y1 143.06(14) . . ?
C51 N5 C54 121.01(18) . . ?
C51 N5 C54A 96.5(3) . . ?
C51 N5 Li2 105.37(15) . . ?
C54 N5 Li2 120.64(16) . . ?
C54A N5 Li2 113.8(3) . . ?
C51 N5 Y2 124.38(12) . . ?
C54 N5 Y2 96.12(16) . . ?
C54A N5 Y2 129.6(3) . . ?
Li2 N5 Y2 84.91(11) . . ?
C64 N6 C61 115.47(14) . . ?
C64 N6 Li2 104.71(14) . . ?
C61 N6 Li2 120.27(14) . . ?
C64 N6 Y2 127.11(11) . . ?
C61 N6 Y2 102.23(10) . . ?
Li2 N6 Y2 84.68(10) . . ?
C71 N7 C74 113.69(14) . . ?
C71 N7 Y2 143.67(12) . . ?
C74 N7 Y2 102.54(11) . . ?
C84 N8 C81 112.57(14) . . ?
C84 N8 Y2 101.30(10) . . ?
C81 N8 Y2 145.97(12) . . ?
C08A O2 C05 108.27(15) . . ?
C08A O2 Li2 124.67(15) . . ?
C05 O2 Li2 126.59(16) . . ?
C01 O1 C04 108.66(14) . . ?
C01 O1 Li1 121.83(15) . . ?
C04 O1 Li1 129.51(15) . . ?
N2 Y1 N4 109.38(6) . . ?
N2 Y1 N3 119.66(5) . . ?
N4 Y1 N3 110.86(6) . . ?
N2 Y1 N1 107.70(5) . . ?
N4 Y1 N1 120.73(5) . . ?
N3 Y1 N1 87.73(5) . . ?
N2 Y1 C19 101.75(6) . . ?
N4 Y1 C19 29.68(6) . . ?
N3 Y1 C19 92.33(6) . . ?
N1 Y1 C19 145.97(5) . . ?
N2 Y1 C7 29.33(5) . . ?
N4 Y1 C7 96.35(6) . . ?
N3 Y1 C7 147.06(5) . . ?
N1 Y1 C7 94.16(5) . . ?
C19 Y1 C7 103.69(5) . . ?
N2 Y1 C13 90.86(5) . . ?
N4 Y1 C13 119.82(6) . . ?
N3 Y1 C13 29.61(5) . . ?
N1 Y1 C13 103.92(5) . . ?
C19 Y1 C13 92.13(6) . . ?
C7 Y1 C13 119.76(5) . . ?
N2 Y1 Li1 120.48(7) . . ?
N4 Y1 Li1 130.14(7) . . ?
N3 Y1 Li1 43.93(7) . . ?
N1 Y1 Li1 43.99(7) . . ?
C19 Y1 Li1 129.28(7) . . ?
C7 Y1 Li1 126.96(7) . . ?
C13 Y1 Li1 62.69(7) . . ?
N2 Y1 C1 121.08(5) . . ?
N4 Y1 C1 91.51(5) . . ?
N3 Y1 C1 100.75(5) . . ?
N1 Y1 C1 29.28(5) . . ?
C19 Y1 C1 118.50(6) . . ?
C7 Y1 C1 96.58(5) . . ?
C13 Y1 C1 125.69(5) . . ?
Li1 Y1 C1 63.26(7) . . ?
N8 Y2 N7 108.87(5) . . ?
N8 Y2 N5 120.35(5) . . ?
N7 Y2 N5 108.89(5) . . ?
N8 Y2 N6 108.93(5) . . ?
N7 Y2 N6 121.31(5) . . ?
N5 Y2 N6 88.02(5) . . ?
N8 Y2 C84 29.96(5) . . ?
N7 Y2 C84 96.10(5) . . ?
N5 Y2 C84 148.65(5) . . ?
N6 Y2 C84 95.04(5) . . ?
N8 Y2 C54 89.75(8) . . ?
N7 Y2 C54 118.93(7) . . ?
N5 Y2 C54 31.13(7) . . ?
N6 Y2 C54 104.35(7) . . ?
C84 Y2 C54 119.30(7) . . ?
N8 Y2 C74 100.32(5) . . ?
N7 Y2 C74 29.40(5) . . ?
N5 Y2 C74 91.17(5) . . ?
N6 Y2 C74 146.46(5) . . ?
C84 Y2 C74 102.69(5) . . ?
C54 Y2 C74 91.55(7) . . ?
N8 Y2 Li2 123.76(7) . . ?
N7 Y2 Li2 127.36(7) . . ?
N5 Y2 Li2 44.03(7) . . ?
N6 Y2 Li2 44.02(7) . . ?
C84 Y2 Li2 129.87(7) . . ?
C54 Y2 Li2 64.28(9) . . ?
C74 Y2 Li2 127.43(7) . . ?
N8 Y2 C61 121.14(5) . . ?
N7 Y2 C61 92.73(5) . . ?
N5 Y2 C61 101.14(5) . . ?
N6 Y2 C61 28.75(5) . . ?
C84 Y2 C61 96.12(5) . . ?
C54 Y2 C61 126.62(7) . . ?
C74 Y2 C61 119.84(5) . . ?
Li2 Y2 C61 62.35(7) . . ?
O1 Li1 N3 127.44(18) . . ?
O1 Li1 N1 130.24(17) . . ?
N3 Li1 N1 102.32(15) . . ?
O1 Li1 Y1 175.17(16) . . ?
N3 Li1 Y1 51.19(8) . . ?
N1 Li1 Y1 51.37(8) . . ?
O2 Li2 N5 127.05(18) . . ?
O2 Li2 N6 130.55(18) . . ?
N5 Li2 N6 102.31(15) . . ?
O2 Li2 Y2 175.07(16) . . ?
N5 Li2 Y2 51.06(8) . . ?
N6 Li2 Y2 51.30(8) . . ?

_refine_diff_density_max         0.585
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.057

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_mo_ohy10_0m
_database_code_depnum_ccdc_archive 'CCDC 1471681'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H64 N4 Na O Y'
_chemical_formula_weight         584.73

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'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.7168(3)
_cell_length_b                   20.7661(5)
_cell_length_c                   20.9724(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.7880(10)
_cell_angle_gamma                90
_cell_volume                     6829.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    542
_cell_measurement_theta_min      5.76
_cell_measurement_theta_max      53.77

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.744
_shelx_estimated_absorpt_T_min   0.632
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_T_max  0.8050
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72823
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.381
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16927
_reflns_number_gt                12482
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       COSMO
_computing_data_reduction        SAINT
_computing_data_refinement       SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+1.1767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16927
_refine_ls_number_parameters     665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0778
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.17522(11) 0.49735(9) 0.69984(9) 0.0196(4) Uani 1 1 d . . . . .
H1 H 0.1395 0.4575 0.6990 0.024 Uiso 1 1 calc R U . . .
C2 C 0.20844(13) 0.50209(11) 0.63250(10) 0.0335(6) Uani 1 1 d . . . . .
H2A H 0.1603 0.5085 0.6010 0.050 Uiso 1 1 calc R U . . .
H2B H 0.2383 0.4622 0.6228 0.050 Uiso 1 1 calc R U . . .
H2C H 0.2478 0.5386 0.6309 0.050 Uiso 1 1 calc R U . . .
C3 C 0.24957(12) 0.48386(10) 0.74933(10) 0.0258(5) Uani 1 1 d . . . . .
H3A H 0.2900 0.5198 0.7499 0.039 Uiso 1 1 calc R U . . .
H3B H 0.2786 0.4441 0.7379 0.039 Uiso 1 1 calc R U . . .
H3C H 0.2276 0.4790 0.7917 0.039 Uiso 1 1 calc R U . . .
C4 C 0.15756(11) 0.60635(9) 0.74726(9) 0.0186(4) Uani 1 1 d . . . . .
H4 H 0.1905 0.5919 0.7871 0.022 Uiso 1 1 calc R U . . .
C5 C 0.21858(12) 0.64427(10) 0.70691(10) 0.0283(5) Uani 1 1 d . . . . .
H5A H 0.2684 0.6176 0.6994 0.043 Uiso 1 1 calc R U . . .
H5B H 0.2372 0.6835 0.7298 0.043 Uiso 1 1 calc R U . . .
H5C H 0.1891 0.6559 0.6659 0.043 Uiso 1 1 calc R U . . .
C6 C 0.08725(12) 0.65181(10) 0.76665(10) 0.0240(5) Uani 1 1 d . . . . .
H6A H 0.0572 0.6697 0.7282 0.036 Uiso 1 1 calc R U . . .
H6B H 0.1126 0.6869 0.7928 0.036 Uiso 1 1 calc R U . . .
H6C H 0.0469 0.6280 0.7914 0.036 Uiso 1 1 calc R U . . .
C7 C -0.10299(12) 0.37574(10) 0.73364(9) 0.0226(4) Uani 1 1 d . . . . .
H7 H -0.1299 0.4191 0.7368 0.027 Uiso 1 1 calc R U . . .
C8 C -0.14662(13) 0.34452(11) 0.67370(10) 0.0295(5) Uani 1 1 d . . . . .
H8A H -0.1353 0.3703 0.6361 0.044 Uiso 1 1 calc R U . . .
H8B H -0.2082 0.3424 0.6781 0.044 Uiso 1 1 calc R U . . .
H8C H -0.1241 0.3009 0.6687 0.044 Uiso 1 1 calc R U . . .
C9 C -0.12771(14) 0.33877(11) 0.79296(10) 0.0331(5) Uani 1 1 d . . . . .
H9A H -0.1042 0.2951 0.7922 0.050 Uiso 1 1 calc R U . . .
H9B H -0.1900 0.3365 0.7931 0.050 Uiso 1 1 calc R U . . .
H9C H -0.1048 0.3611 0.8315 0.050 Uiso 1 1 calc R U . . .
C10 C 0.03997(13) 0.32987(10) 0.72582(11) 0.0279(5) Uani 1 1 d . . . . .
H10 H 0.0036 0.2921 0.7355 0.033 Uiso 1 1 calc R U . . .
C11 C 0.07103(15) 0.32029(12) 0.65832(11) 0.0417(6) Uani 1 1 d . . . . .
H11A H 0.0218 0.3189 0.6271 0.063 Uiso 1 1 calc R U . . .
H11B H 0.1027 0.2797 0.6568 0.063 Uiso 1 1 calc R U . . .
H11C H 0.1083 0.3562 0.6481 0.063 Uiso 1 1 calc R U . . .
C12 C 0.11673(13) 0.33028(11) 0.77451(11) 0.0332(5) Uani 1 1 d . . . . .
H12A H 0.1521 0.3681 0.7674 0.050 Uiso 1 1 calc R U . . .
H12B H 0.1504 0.2911 0.7696 0.050 Uiso 1 1 calc R U . . .
H12C H 0.0969 0.3319 0.8178 0.050 Uiso 1 1 calc R U . . .
C13 C -0.12066(12) 0.51468(10) 0.60006(9) 0.0243(5) Uani 1 1 d . . . . .
H13 H -0.1711 0.4868 0.6069 0.029 Uiso 1 1 calc R U . . .
C14 C -0.05120(13) 0.47251(11) 0.57407(10) 0.0293(5) Uani 1 1 d . . . . .
H14A H -0.0034 0.4996 0.5628 0.044 Uiso 1 1 calc R U . . .
H14B H -0.0744 0.4495 0.5360 0.044 Uiso 1 1 calc R U . . .
H14C H -0.0312 0.4413 0.6067 0.044 Uiso 1 1 calc R U . . .
C15 C -0.14792(14) 0.56603(12) 0.55013(10) 0.0374(6) Uani 1 1 d . . . . .
H15A H -0.1935 0.5925 0.5662 0.056 Uiso 1 1 calc R U . . .
H15B H -0.1687 0.5449 0.5103 0.056 Uiso 1 1 calc R U . . .
H15C H -0.0990 0.5934 0.5421 0.056 Uiso 1 1 calc R U . . .
C16 C -0.15044(11) 0.57340(10) 0.70011(9) 0.0205(4) Uani 1 1 d . . . . .
H16 H -0.1293 0.5665 0.7456 0.025 Uiso 1 1 calc R U . . .
C17 C -0.15422(12) 0.64674(10) 0.69180(10) 0.0269(5) Uani 1 1 d . . . . .
H17A H -0.0967 0.6647 0.6987 0.040 Uiso 1 1 calc R U . . .
H17B H -0.1911 0.6652 0.7229 0.040 Uiso 1 1 calc R U . . .
H17C H -0.1773 0.6571 0.6485 0.040 Uiso 1 1 calc R U . . .
C18 C -0.24095(12) 0.54577(11) 0.69529(11) 0.0312(5) Uani 1 1 d . . . . .
H18A H -0.2676 0.5541 0.6525 0.047 Uiso 1 1 calc R U . . .
H18B H -0.2746 0.5663 0.7274 0.047 Uiso 1 1 calc R U . . .
H18C H -0.2386 0.4992 0.7029 0.047 Uiso 1 1 calc R U . . .
C19 C 0.05319(11) 0.49310(10) 0.87737(9) 0.0193(4) Uani 1 1 d . . . . .
H19 H 0.0911 0.4792 0.8434 0.023 Uiso 1 1 calc R U . . .
C20 C 0.10360(12) 0.54487(10) 0.91629(10) 0.0259(5) Uani 1 1 d . . . . .
H20A H 0.1162 0.5809 0.8883 0.039 Uiso 1 1 calc R U . . .
H20B H 0.1571 0.5264 0.9347 0.039 Uiso 1 1 calc R U . . .
H20C H 0.0696 0.5603 0.9507 0.039 Uiso 1 1 calc R U . . .
C21 C 0.04133(13) 0.43342(10) 0.91864(10) 0.0283(5) Uani 1 1 d . . . . .
H21A H 0.0039 0.4440 0.9527 0.042 Uiso 1 1 calc R U . . .
H21B H 0.0969 0.4193 0.9376 0.042 Uiso 1 1 calc R U . . .
H21C H 0.0156 0.3988 0.8921 0.042 Uiso 1 1 calc R U . . .
C22 C -0.08813(11) 0.54067(11) 0.88614(9) 0.0240(5) Uani 1 1 d . . . . .
H22 H -0.0659 0.5313 0.9309 0.029 Uiso 1 1 calc R U . . .
C23 C -0.10147(13) 0.61360(11) 0.88072(11) 0.0353(6) Uani 1 1 d . . . . .
H23A H -0.0469 0.6356 0.8898 0.053 Uiso 1 1 calc R U . . .
H23B H -0.1419 0.6275 0.9116 0.053 Uiso 1 1 calc R U . . .
H23C H -0.1241 0.6243 0.8374 0.053 Uiso 1 1 calc R U . . .
C24 C -0.17352(12) 0.50572(12) 0.87496(10) 0.0339(6) Uani 1 1 d . . . . .
H24A H -0.1963 0.5130 0.8309 0.051 Uiso 1 1 calc R U . . .
H24B H -0.2139 0.5223 0.9046 0.051 Uiso 1 1 calc R U . . .
H24C H -0.1651 0.4595 0.8822 0.051 Uiso 1 1 calc R U . . .
C50 C 0.32319(11) 0.79231(10) 0.53663(9) 0.0220(5) Uani 1 1 d . . . . .
H50 H 0.2844 0.7587 0.5168 0.026 Uiso 1 1 calc R U . . .
C51 C 0.26776(12) 0.84816(12) 0.55776(11) 0.0346(6) Uani 1 1 d . . . . .
H51A H 0.3045 0.8834 0.5742 0.052 Uiso 1 1 calc R U . . .
H51B H 0.2320 0.8333 0.5914 0.052 Uiso 1 1 calc R U . . .
H51C H 0.2313 0.8635 0.5212 0.052 Uiso 1 1 calc R U . . .
C52 C 0.37059(13) 0.76271(11) 0.59548(10) 0.0292(5) Uani 1 1 d . . . . .
H52A H 0.4092 0.7290 0.5820 0.044 Uiso 1 1 calc R U . . .
H52B H 0.3294 0.7439 0.6232 0.044 Uiso 1 1 calc R U . . .
H52C H 0.4036 0.7962 0.6189 0.044 Uiso 1 1 calc R U . . .
C53 C 0.34981(11) 0.83391(9) 0.42878(9) 0.0195(4) Uani 1 1 d . . . . .
H53 H 0.3928 0.8226 0.3975 0.023 Uiso 1 1 calc R U . . .
C54 C 0.34137(13) 0.90743(10) 0.42495(12) 0.0337(6) Uani 1 1 d . . . . .
H54A H 0.2984 0.9219 0.4536 0.050 Uiso 1 1 calc R U . . .
H54B H 0.3239 0.9201 0.3810 0.050 Uiso 1 1 calc R U . . .
H54C H 0.3964 0.9273 0.4378 0.050 Uiso 1 1 calc R U . . .
C55 C 0.26638(11) 0.80229(10) 0.40236(10) 0.0244(5) Uani 1 1 d . . . . .
H55A H 0.2711 0.7554 0.4067 0.037 Uiso 1 1 calc R U . . .
H55B H 0.2558 0.8135 0.3572 0.037 Uiso 1 1 calc R U . . .
H55C H 0.2190 0.8177 0.4264 0.037 Uiso 1 1 calc R U . . .
C56 C 0.65069(11) 0.87199(9) 0.48821(9) 0.0183(4) Uani 1 1 d . . . . .
H56 H 0.6971 0.8521 0.4643 0.022 Uiso 1 1 calc R U . . .
C57 C 0.69225(12) 0.91782(10) 0.53859(10) 0.0269(5) Uani 1 1 d . . . . .
H57A H 0.6479 0.9383 0.5623 0.040 Uiso 1 1 calc R U . . .
H57B H 0.7246 0.9510 0.5174 0.040 Uiso 1 1 calc R U . . .
H57C H 0.7308 0.8934 0.5682 0.040 Uiso 1 1 calc R U . . .
C58 C 0.59408(12) 0.91153(10) 0.44091(10) 0.0254(5) Uani 1 1 d . . . . .
H58A H 0.5647 0.8827 0.4097 0.038 Uiso 1 1 calc R U . . .
H58B H 0.6293 0.9420 0.4187 0.038 Uiso 1 1 calc R U . . .
H58C H 0.5519 0.9352 0.4640 0.038 Uiso 1 1 calc R U . . .
C59 C 0.64503(12) 0.77332(10) 0.55575(9) 0.0216(4) Uani 1 1 d . . . . .
H59 H 0.6125 0.7322 0.5497 0.026 Uiso 1 1 calc R U . . .
C60 C 0.73616(12) 0.75690(11) 0.53896(11) 0.0324(5) Uani 1 1 d . . . . .
H60A H 0.7364 0.7474 0.4932 0.049 Uiso 1 1 calc R U . . .
H60B H 0.7565 0.7192 0.5636 0.049 Uiso 1 1 calc R U . . .
H60C H 0.7737 0.7936 0.5494 0.049 Uiso 1 1 calc R U . . .
C61 C 0.64371(13) 0.78832(12) 0.62744(10) 0.0338(6) Uani 1 1 d . . . . .
H61A H 0.6758 0.8280 0.6371 0.051 Uiso 1 1 calc R U . . .
H61B H 0.6698 0.7526 0.6522 0.051 Uiso 1 1 calc R U . . .
H61C H 0.5846 0.7939 0.6387 0.051 Uiso 1 1 calc R U . . .
C62 C 0.62106(12) 0.73918(10) 0.35725(10) 0.0244(5) Uani 1 1 d . . . . .
H62 H 0.6416 0.7392 0.4034 0.029 Uiso 1 1 calc R U . . .
C63 C 0.67647(14) 0.78909(12) 0.32473(11) 0.0373(6) Uani 1 1 d . . . . .
H63A H 0.6617 0.7891 0.2786 0.056 Uiso 1 1 calc R U . . .
H63B H 0.7368 0.7779 0.3328 0.056 Uiso 1 1 calc R U . . .
H63C H 0.6661 0.8320 0.3421 0.056 Uiso 1 1 calc R U . . .
C64 C 0.64091(14) 0.67169(11) 0.33205(11) 0.0348(6) Uani 1 1 d . . . . .
H64A H 0.6077 0.6395 0.3540 0.052 Uiso 1 1 calc R U . . .
H64B H 0.7019 0.6627 0.3401 0.052 Uiso 1 1 calc R U . . .
H64C H 0.6258 0.6698 0.2860 0.052 Uiso 1 1 calc R U . . .
C65 C 0.48897(13) 0.76040(10) 0.29108(9) 0.0246(5) Uani 1 1 d . . . . .
H65 H 0.5282 0.7407 0.2609 0.030 Uiso 1 1 calc R U . . .
C66 C 0.47251(15) 0.83016(11) 0.27000(11) 0.0386(6) Uani 1 1 d . . . . .
H66A H 0.4335 0.8505 0.2985 0.058 Uiso 1 1 calc R U . . .
H66B H 0.4470 0.8307 0.2261 0.058 Uiso 1 1 calc R U . . .
H66C H 0.5265 0.8538 0.2720 0.058 Uiso 1 1 calc R U . . .
C67 C 0.40563(13) 0.72256(11) 0.28548(10) 0.0300(5) Uani 1 1 d . . . . .
H67A H 0.4173 0.6770 0.2946 0.045 Uiso 1 1 calc R U . . .
H67B H 0.3792 0.7269 0.2421 0.045 Uiso 1 1 calc R U . . .
H67C H 0.3669 0.7394 0.3162 0.045 Uiso 1 1 calc R U . . .
C68 C 0.52529(12) 0.59998(10) 0.52664(10) 0.0224(4) Uani 1 1 d . . . . .
H68 H 0.4918 0.5600 0.5163 0.027 Uiso 1 1 calc R U . . .
C69 C 0.61625(13) 0.58856(11) 0.50695(11) 0.0325(5) Uani 1 1 d . . . . .
H69A H 0.6145 0.5770 0.4616 0.049 Uiso 1 1 calc R U . . .
H69B H 0.6424 0.5534 0.5325 0.049 Uiso 1 1 calc R U . . .
H69C H 0.6499 0.6279 0.5142 0.049 Uiso 1 1 calc R U . . .
C70 C 0.52496(15) 0.61082(11) 0.59896(10) 0.0335(5) Uani 1 1 d . . . . .
H70A H 0.5579 0.6496 0.6107 0.050 Uiso 1 1 calc R U . . .
H70B H 0.5507 0.5736 0.6215 0.050 Uiso 1 1 calc R U . . .
H70C H 0.4661 0.6162 0.6108 0.050 Uiso 1 1 calc R U . . .
C71 C 0.40411(12) 0.63325(9) 0.45450(9) 0.0209(4) Uani 1 1 d . . . . .
H71 H 0.3818 0.6728 0.4318 0.025 Uiso 1 1 calc R U . . .
C72 C 0.41662(14) 0.58327(10) 0.40229(10) 0.0289(5) Uani 1 1 d . . . . .
H72A H 0.4600 0.5986 0.3744 0.043 Uiso 1 1 calc R U . . .
H72B H 0.3626 0.5767 0.3770 0.043 Uiso 1 1 calc R U . . .
H72C H 0.4353 0.5424 0.4220 0.043 Uiso 1 1 calc R U . . .
C73 C 0.33335(13) 0.61122(11) 0.49659(11) 0.0318(5) Uani 1 1 d . . . . .
H73A H 0.3506 0.5711 0.5185 0.048 Uiso 1 1 calc R U . . .
H73B H 0.2807 0.6039 0.4698 0.048 Uiso 1 1 calc R U . . .
H73C H 0.3235 0.6446 0.5283 0.048 Uiso 1 1 calc R U . . .
N1 N 0.11770(9) 0.54941(7) 0.71657(7) 0.0151(3) Uani 1 1 d . . . . .
N2 N -0.01146(9) 0.38802(8) 0.73118(8) 0.0191(4) Uani 1 1 d . . . . .
N3 N -0.08820(9) 0.53992(8) 0.66217(7) 0.0172(3) Uani 1 1 d . . . . .
N4 N -0.02514(9) 0.51666(8) 0.84331(7) 0.0168(3) Uani 1 1 d . . . . .
N5 N 0.38547(9) 0.80915(7) 0.49036(7) 0.0158(3) Uani 1 1 d . . . . .
N6 N 0.59936(9) 0.81979(7) 0.51312(7) 0.0160(3) Uani 1 1 d . . . . .
N7 N 0.53015(9) 0.75508(8) 0.35583(7) 0.0183(4) Uani 1 1 d . . . . .
N8 N 0.48406(9) 0.65286(8) 0.49001(7) 0.0180(4) Uani 1 1 d . . . . .
O1 O 0.03937(8) 0.68883(7) 0.56772(7) 0.0290(3) Uani 1 1 d . . . . .
O2 O 0.47098(8) 0.93567(7) 0.64763(6) 0.0263(3) Uani 1 1 d . . . . .
Na1 Na 0.03393(4) 0.60094(4) 0.63035(4) 0.02340(18) Uani 1 1 d . . . . .
Na2 Na 0.48120(4) 0.87666(4) 0.55717(4) 0.02318(18) Uani 1 1 d . . . . .
Y1 Y -0.00266(2) 0.49432(2) 0.74256(2) 0.01224(5) Uani 1 1 d . . . . .
Y2 Y 0.50164(2) 0.75365(2) 0.45849(2) 0.01190(5) Uani 1 1 d . . . . .
C01 C -0.02443(15) 0.73863(11) 0.57158(11) 0.0363(6) Uani 1 1 d . . . . .
H01A H -0.0060 0.7711 0.6042 0.044 Uiso 1 1 calc R U . . .
H01B H -0.0794 0.7200 0.5828 0.044 Uiso 1 1 calc R U . . .
C02 C -0.03281(13) 0.76828(11) 0.50661(10) 0.0289(5) Uani 1 1 d . . . . .
H02A H -0.0550 0.8128 0.5082 0.035 Uiso 1 1 calc R U . . .
H02B H -0.0705 0.7424 0.4768 0.035 Uiso 1 1 calc R U . . .
C03 C 0.05865(14) 0.76718(11) 0.48778(12) 0.0347(6) Uani 1 1 d . . . . .
H03A H 0.0615 0.7707 0.4409 0.042 Uiso 0.695(12) 1 calc R U P A 1
H03B H 0.0925 0.8023 0.5088 0.042 Uiso 0.695(12) 1 calc R U P A 1
H03C H 0.0865 0.8095 0.4957 0.042 Uiso 0.305(12) 1 calc R U P A 2
H03D H 0.0614 0.7558 0.4421 0.042 Uiso 0.305(12) 1 calc R U P A 2
C04 C 0.0885(3) 0.7026(2) 0.5116(3) 0.0266(5) Uani 0.695(12) 1 d . . P A 1
H04A H 0.0774 0.6694 0.4782 0.032 Uiso 0.695(12) 1 calc R U P A 1
H04B H 0.1504 0.7035 0.5239 0.032 Uiso 0.695(12) 1 calc R U P A 1
C4A C 0.1020(6) 0.7133(6) 0.5325(6) 0.0266(5) Uani 0.305(12) 1 d . . P A 2
H4A1 H 0.1264 0.6790 0.5064 0.032 Uiso 0.305(12) 1 calc R U P A 2
H4A2 H 0.1484 0.7321 0.5608 0.032 Uiso 0.305(12) 1 calc R U P A 2
C05 C 0.54343(18) 0.9692(2) 0.67845(18) 0.0266(5) Uani 0.788(9) 1 d . . P B 1
H05A H 0.5534 1.0105 0.6565 0.032 Uiso 0.788(9) 1 calc R U P B 1
H05B H 0.5956 0.9425 0.6778 0.032 Uiso 0.788(9) 1 calc R U P B 1
C5A C 0.5461(7) 0.9431(9) 0.6939(7) 0.0266(5) Uani 0.212(9) 1 d . . P B 2
H5A1 H 0.5662 0.9004 0.7094 0.032 Uiso 0.212(9) 1 calc R U P B 2
H5A2 H 0.5932 0.9645 0.6731 0.032 Uiso 0.212(9) 1 calc R U P B 2
C06 C 0.52101(13) 0.98096(13) 0.74583(11) 0.0365(6) Uani 1 1 d . . . . .
H06A H 0.5508 1.0193 0.7643 0.044 Uiso 0.788(9) 1 calc R U P B 1
H06B H 0.5346 0.9431 0.7734 0.044 Uiso 0.788(9) 1 calc R U P B 1
H06C H 0.5515 1.0227 0.7469 0.044 Uiso 0.212(9) 1 calc R U P B 2
H06D H 0.5352 0.9583 0.7867 0.044 Uiso 0.212(9) 1 calc R U P B 2
C07 C 0.42561(12) 0.99199(11) 0.73690(10) 0.0294(5) Uani 1 1 d . . . . .
H07A H 0.3975 0.9833 0.7769 0.035 Uiso 1 1 calc R U . . .
H07B H 0.4126 1.0366 0.7229 0.035 Uiso 1 1 calc R U . . .
C08 C 0.39813(12) 0.94425(10) 0.68562(10) 0.0258(5) Uani 1 1 d . . . . .
H08A H 0.3819 0.9028 0.7048 0.031 Uiso 1 1 calc R U . . .
H08B H 0.3487 0.9609 0.6589 0.031 Uiso 1 1 calc R U . . .


_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
C1 N1 1.467(2) . ?
C1 C3 1.537(2) . ?
C1 C2 1.541(3) . ?
C1 Y1 2.9923(19) . ?
C4 N1 1.467(2) . ?
C4 C6 1.529(3) . ?
C4 C5 1.537(3) . ?
C4 Na1 3.0284(19) . ?
C6 Na1 3.110(2) . ?
C7 N2 1.465(2) . ?
C7 C9 1.534(3) . ?
C7 C8 1.535(3) . ?
C7 Y1 2.9234(19) . ?
C10 N2 1.462(2) . ?
C10 C12 1.528(3) . ?
C10 C11 1.541(3) . ?
C13 N3 1.464(2) . ?
C13 C14 1.528(3) . ?
C13 C15 1.536(3) . ?
C13 Na1 3.051(2) . ?
C16 N3 1.475(2) . ?
C16 C18 1.531(2) . ?
C16 C17 1.534(3) . ?
C16 Y1 2.9345(18) . ?
C19 N4 1.466(2) . ?
C19 C21 1.530(3) . ?
C19 C20 1.538(3) . ?
C19 Y1 2.9046(18) . ?
C22 N4 1.467(2) . ?
C22 C24 1.530(3) . ?
C22 C23 1.532(3) . ?
C50 N5 1.466(2) . ?
C50 C52 1.528(3) . ?
C50 C51 1.533(3) . ?
C50 Na2 3.046(2) . ?
C53 N5 1.466(2) . ?
C53 C54 1.534(3) . ?
C53 C55 1.537(2) . ?
C53 Y2 2.9435(18) . ?
C56 N6 1.468(2) . ?
C56 C58 1.527(3) . ?
C56 C57 1.535(3) . ?
C56 Na2 3.116(2) . ?
C59 N6 1.470(2) . ?
C59 C60 1.536(3) . ?
C59 C61 1.537(3) . ?
C59 Y2 2.9663(18) . ?
C62 N7 1.465(2) . ?
C62 C64 1.537(3) . ?
C62 C63 1.542(3) . ?
C62 Y2 2.941(2) . ?
C65 N7 1.469(2) . ?
C65 C67 1.525(3) . ?
C65 C66 1.532(3) . ?
C68 N8 1.466(2) . ?
C68 C69 1.532(3) . ?
C68 C70 1.534(3) . ?
C71 N8 1.475(2) . ?
C71 C72 1.531(3) . ?
C71 C73 1.535(3) . ?
C71 Y2 2.9309(19) . ?
N1 Y1 2.3066(14) . ?
N1 Na1 2.4154(16) . ?
N2 Y1 2.2237(16) . ?
N3 Y1 2.2907(15) . ?
N3 Na1 2.4299(17) . ?
N4 Y1 2.2144(15) . ?
N5 Y2 2.2957(15) . ?
N5 Na2 2.4319(16) . ?
N6 Y2 2.3077(15) . ?
N6 Na2 2.4339(16) . ?
N7 Y2 2.2282(16) . ?
N8 Y2 2.2177(16) . ?
O1 C4A 1.368(9) . ?
O1 C01 1.446(2) . ?
O1 C04 1.479(4) . ?
O1 Na1 2.2537(16) . ?
O2 C08 1.448(2) . ?
O2 C05 1.450(3) . ?
O2 C5A 1.486(13) . ?
O2 Na2 2.2731(15) . ?
Na1 Y1 3.3090(8) . ?
Na2 Y2 3.3166(8) . ?
C01 C02 1.493(3) . ?
C02 C03 1.516(3) . ?
C03 C04 1.495(5) . ?
C03 C4A 1.584(11) . ?
C05 C06 1.499(4) . ?
C5A C06 1.420(13) . ?
C06 C07 1.516(3) . ?
C07 C08 1.505(3) . ?

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
N1 C1 C3 115.22(16) . . ?
N1 C1 C2 115.07(16) . . ?
C3 C1 C2 110.01(16) . . ?
N1 C1 Y1 48.78(8) . . ?
C3 C1 Y1 118.54(12) . . ?
C2 C1 Y1 130.97(12) . . ?
N1 C4 C6 108.61(14) . . ?
N1 C4 C5 115.80(16) . . ?
C6 C4 C5 108.56(16) . . ?
N1 C4 Na1 51.84(8) . . ?
C6 C4 Na1 78.57(10) . . ?
C5 C4 Na1 87.91(11) . . ?
C4 C6 Na1 72.63(10) . . ?
N2 C7 C9 114.68(16) . . ?
N2 C7 C8 115.53(16) . . ?
C9 C7 C8 109.24(16) . . ?
N2 C7 Y1 47.85(9) . . ?
C9 C7 Y1 122.29(13) . . ?
C8 C7 Y1 128.16(13) . . ?
N2 C10 C12 111.10(17) . . ?
N2 C10 C11 112.82(18) . . ?
C12 C10 C11 109.31(18) . . ?
N3 C13 C14 107.91(15) . . ?
N3 C13 C15 115.03(18) . . ?
C14 C13 C15 109.17(17) . . ?
N3 C13 Na1 51.60(9) . . ?
C14 C13 Na1 80.38(11) . . ?
C15 C13 Na1 85.22(12) . . ?
N3 C16 C18 115.72(17) . . ?
N3 C16 C17 115.39(16) . . ?
C18 C16 C17 109.62(16) . . ?
N3 C16 Y1 50.22(8) . . ?
C18 C16 Y1 121.58(13) . . ?
C17 C16 Y1 127.89(12) . . ?
N4 C19 C21 114.59(15) . . ?
N4 C19 C20 114.33(16) . . ?
C21 C19 C20 110.10(16) . . ?
N4 C19 Y1 48.15(8) . . ?
C21 C19 Y1 121.16(12) . . ?
C20 C19 Y1 128.51(13) . . ?
N4 C22 C24 111.44(16) . . ?
N4 C22 C23 112.64(17) . . ?
C24 C22 C23 110.07(17) . . ?
N5 C50 C52 108.64(15) . . ?
N5 C50 C51 115.33(18) . . ?
C52 C50 C51 109.08(17) . . ?
N5 C50 Na2 51.87(8) . . ?
C52 C50 Na2 76.57(11) . . ?
C51 C50 Na2 89.86(12) . . ?
N5 C53 C54 114.95(16) . . ?
N5 C53 C55 115.79(16) . . ?
C54 C53 C55 109.73(15) . . ?
N5 C53 Y2 50.04(8) . . ?
C54 C53 Y2 129.84(12) . . ?
C55 C53 Y2 119.66(12) . . ?
N6 C56 C58 108.53(14) . . ?
N6 C56 C57 115.58(16) . . ?
C58 C56 C57 108.46(16) . . ?
N6 C56 Na2 49.52(8) . . ?
C58 C56 Na2 78.79(10) . . ?
C57 C56 Na2 89.95(11) . . ?
N6 C59 C60 115.57(17) . . ?
N6 C59 C61 115.11(17) . . ?
C60 C59 C61 110.02(16) . . ?
N6 C59 Y2 49.75(8) . . ?
C60 C59 Y2 119.31(13) . . ?
C61 C59 Y2 129.93(13) . . ?
N7 C62 C64 114.73(16) . . ?
N7 C62 C63 114.72(17) . . ?
C64 C62 C63 109.12(17) . . ?
N7 C62 Y2 47.43(9) . . ?
C64 C62 Y2 119.68(13) . . ?
C63 C62 Y2 131.07(14) . . ?
N7 C65 C67 110.85(16) . . ?
N7 C65 C66 113.18(17) . . ?
C67 C65 C66 109.70(18) . . ?
N8 C68 C69 111.27(16) . . ?
N8 C68 C70 112.20(17) . . ?
C69 C68 C70 110.69(17) . . ?
N8 C71 C72 113.76(16) . . ?
N8 C71 C73 114.68(16) . . ?
C72 C71 C73 109.97(16) . . ?
N8 C71 Y2 47.44(8) . . ?
C72 C71 Y2 120.47(13) . . ?
C73 C71 Y2 129.45(13) . . ?
C1 N1 C4 116.55(14) . . ?
C1 N1 Y1 102.65(11) . . ?
C4 N1 Y1 129.00(11) . . ?
C1 N1 Na1 117.48(11) . . ?
C4 N1 Na1 99.63(11) . . ?
Y1 N1 Na1 88.94(5) . . ?
C10 N2 C7 114.09(15) . . ?
C10 N2 Y1 142.91(12) . . ?
C7 N2 Y1 102.90(11) . . ?
C13 N3 C16 116.36(14) . . ?
C13 N3 Y1 131.29(13) . . ?
C16 N3 Y1 100.12(10) . . ?
C13 N3 Na1 100.22(11) . . ?
C16 N3 Na1 117.80(12) . . ?
Y1 N3 Na1 88.96(5) . . ?
C19 N4 C22 113.20(14) . . ?
C19 N4 Y1 102.31(11) . . ?
C22 N4 Y1 144.29(12) . . ?
C50 N5 C53 115.71(14) . . ?
C50 N5 Y2 130.68(12) . . ?
C53 N5 Y2 100.64(11) . . ?
C50 N5 Na2 99.84(11) . . ?
C53 N5 Na2 119.42(11) . . ?
Y2 N5 Na2 89.05(5) . . ?
C56 N6 C59 116.32(14) . . ?
C56 N6 Y2 128.78(11) . . ?
C59 N6 Y2 101.15(11) . . ?
C56 N6 Na2 103.18(11) . . ?
C59 N6 Na2 116.22(11) . . ?
Y2 N6 Na2 88.73(5) . . ?
C62 N7 C65 113.91(15) . . ?
C62 N7 Y2 103.62(11) . . ?
C65 N7 Y2 142.15(12) . . ?
C68 N8 C71 112.96(15) . . ?
C68 N8 Y2 143.46(12) . . ?
C71 N8 Y2 103.23(11) . . ?
C4A O1 C01 106.9(5) . . ?
C01 O1 C04 107.9(2) . . ?
C4A O1 Na1 132.3(4) . . ?
C01 O1 Na1 119.55(12) . . ?
C04 O1 Na1 131.54(19) . . ?
C08 O2 C05 108.78(17) . . ?
C08 O2 C5A 104.5(5) . . ?
C08 O2 Na2 128.86(11) . . ?
C05 O2 Na2 122.29(14) . . ?
C5A O2 Na2 120.3(5) . . ?
O1 Na1 N1 139.05(6) . . ?
O1 Na1 N3 130.05(6) . . ?
N1 Na1 N3 87.98(5) . . ?
O1 Na1 C4 113.25(6) . . ?
N1 Na1 C4 28.52(5) . . ?
N3 Na1 C4 105.86(6) . . ?
O1 Na1 C13 114.49(6) . . ?
N1 Na1 C13 106.44(6) . . ?
N3 Na1 C13 28.18(5) . . ?
C4 Na1 C13 130.53(6) . . ?
O1 Na1 C6 104.02(6) . . ?
N1 Na1 C6 50.35(5) . . ?
N3 Na1 C6 95.42(6) . . ?
C4 Na1 C6 28.80(5) . . ?
C13 Na1 C6 123.58(6) . . ?
O1 Na1 Y1 166.28(5) . . ?
N1 Na1 Y1 44.18(4) . . ?
N3 Na1 Y1 43.80(4) . . ?
C4 Na1 Y1 65.25(4) . . ?
C13 Na1 Y1 65.28(4) . . ?
C6 Na1 Y1 67.82(4) . . ?
O2 Na2 N5 135.77(6) . . ?
O2 Na2 N6 132.55(6) . . ?
N5 Na2 N6 87.71(5) . . ?
O2 Na2 C50 109.03(6) . . ?
N5 Na2 C50 28.30(5) . . ?
N6 Na2 C50 107.62(6) . . ?
O2 Na2 C56 120.93(5) . . ?
N5 Na2 C56 103.29(5) . . ?
N6 Na2 C56 27.30(5) . . ?
C50 Na2 C56 129.09(6) . . ?
O2 Na2 Y2 162.01(5) . . ?
N5 Na2 Y2 43.80(4) . . ?
N6 Na2 Y2 44.08(4) . . ?
C50 Na2 Y2 65.20(4) . . ?
C56 Na2 Y2 64.23(4) . . ?
N4 Y1 N2 107.32(6) . . ?
N4 Y1 N3 119.53(5) . . ?
N2 Y1 N3 107.58(6) . . ?
N4 Y1 N1 107.85(5) . . ?
N2 Y1 N1 120.88(5) . . ?
N3 Y1 N1 94.11(5) . . ?
N4 Y1 C19 29.55(5) . . ?
N2 Y1 C19 96.22(6) . . ?
N3 Y1 C19 147.67(6) . . ?
N1 Y1 C19 91.97(5) . . ?
N4 Y1 C7 96.78(6) . . ?
N2 Y1 C7 29.25(5) . . ?
N3 Y1 C7 90.76(6) . . ?
N1 Y1 C7 148.21(5) . . ?
C19 Y1 C7 100.48(5) . . ?
N4 Y1 C16 89.96(5) . . ?
N2 Y1 C16 118.73(5) . . ?
N3 Y1 C16 29.66(5) . . ?
N1 Y1 C16 107.21(5) . . ?
C19 Y1 C16 118.84(5) . . ?
C7 Y1 C16 92.25(5) . . ?
N4 Y1 C1 119.50(5) . . ?
N2 Y1 C1 92.38(5) . . ?
N3 Y1 C1 106.59(5) . . ?
N1 Y1 C1 28.57(5) . . ?
C19 Y1 C1 93.63(5) . . ?
C7 Y1 C1 120.61(5) . . ?
C16 Y1 C1 129.33(5) . . ?
N4 Y1 Na1 125.78(5) . . ?
N2 Y1 Na1 126.90(4) . . ?
N3 Y1 Na1 47.24(4) . . ?
N1 Y1 Na1 46.87(4) . . ?
C19 Y1 Na1 129.98(4) . . ?
C7 Y1 Na1 129.53(4) . . ?
C16 Y1 Na1 65.23(4) . . ?
C1 Y1 Na1 64.11(4) . . ?
N8 Y2 N7 109.73(6) . . ?
N8 Y2 N5 105.66(6) . . ?
N7 Y2 N5 119.29(5) . . ?
N8 Y2 N6 120.38(5) . . ?
N7 Y2 N6 107.58(5) . . ?
N5 Y2 N6 94.17(5) . . ?
N8 Y2 C71 29.33(5) . . ?
N7 Y2 C71 97.01(6) . . ?
N5 Y2 C71 90.69(5) . . ?
N6 Y2 C71 148.38(5) . . ?
N8 Y2 C62 102.52(6) . . ?
N7 Y2 C62 28.96(5) . . ?
N5 Y2 C62 145.02(6) . . ?
N6 Y2 C62 89.07(5) . . ?
C71 Y2 C62 104.47(6) . . ?
N8 Y2 C53 118.83(5) . . ?
N7 Y2 C53 89.99(6) . . ?
N5 Y2 C53 29.32(5) . . ?
N6 Y2 C53 105.77(5) . . ?
C71 Y2 C53 93.54(5) . . ?
C62 Y2 C53 116.89(6) . . ?
N8 Y2 C59 91.66(5) . . ?
N7 Y2 C59 118.06(6) . . ?
N5 Y2 C59 108.27(5) . . ?
N6 Y2 C59 29.09(5) . . ?
C71 Y2 C59 120.61(5) . . ?
C62 Y2 C59 91.05(6) . . ?
C53 Y2 C59 129.50(5) . . ?
N8 Y2 Na2 121.45(4) . . ?
N7 Y2 Na2 128.80(4) . . ?
N5 Y2 Na2 47.15(4) . . ?
N6 Y2 Na2 47.20(4) . . ?
C71 Y2 Na2 127.07(4) . . ?
C62 Y2 Na2 128.46(4) . . ?
C53 Y2 Na2 65.50(4) . . ?
C59 Y2 Na2 64.24(4) . . ?
O1 C01 C02 105.28(18) . . ?
C01 C02 C03 101.74(17) . . ?
C04 C03 C02 102.1(2) . . ?
C02 C03 C4A 103.6(3) . . ?
O1 C04 C03 105.7(3) . . ?
O1 C4A C03 106.6(6) . . ?
O2 C05 C06 105.8(2) . . ?
C06 C5A O2 108.0(8) . . ?
C5A C06 C07 108.2(5) . . ?
C05 C06 C07 101.55(19) . . ?
C08 C07 C06 102.92(17) . . ?
O2 C08 C07 105.91(15) . . ?

_refine_diff_density_max         0.358
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.066

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_mo_ts185_0m
_database_code_depnum_ccdc_archive 'CCDC 1471682'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H64 Li Lu N4 O'
_chemical_formula_weight         654.74

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.0828(9)
_cell_length_b                   21.3232(13)
_cell_length_c                   20.9299(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.885(2)
_cell_angle_gamma                90
_cell_volume                     6722.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9316
_cell_measurement_theta_min      2.427
_cell_measurement_theta_max      29.13

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    2.960
_shelx_estimated_absorpt_T_min   0.575
_shelx_estimated_absorpt_T_max   0.603
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Imus fine focuse'
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            123408
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.352
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16675
_reflns_number_gt                14285
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX II'
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²+3.9262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16675
_refine_ls_number_parameters     694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0477
_refine_ls_wR_factor_gt          0.0451
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C01 C 0.49074(17) 0.10166(11) -0.19151(11) 0.0335(6) Uani 1 1 d . . . . .
H01A H 0.5138 0.1408 -0.2100 0.040 Uiso 1 1 calc R U . . .
H01B H 0.4251 0.1022 -0.1962 0.040 Uiso 1 1 calc R U . . .
C02 C 0.5271(2) 0.04549(14) -0.22419(13) 0.0528(8) Uani 1 1 d . . . . .
H02A H 0.4887 0.0333 -0.2619 0.063 Uiso 0.769(11) 1 calc R U P A 1
H02B H 0.5879 0.0535 -0.2380 0.063 Uiso 0.769(11) 1 calc R U P A 1
H02C H 0.4781 0.0186 -0.2415 0.063 Uiso 0.231(11) 1 calc R U P A 2
H02D H 0.5632 0.0587 -0.2600 0.063 Uiso 0.231(11) 1 calc R U P A 2
C03 C 0.5273(3) -0.00342(16) -0.17378(17) 0.0407(10) Uani 0.775(7) 1 d . . P B
1
H03A H 0.5724 -0.0360 -0.1811 0.049 Uiso 0.775(7) 1 calc R U P B 1
H03B H 0.4683 -0.0236 -0.1723 0.049 Uiso 0.775(7) 1 calc R U P B 1
C03A C 0.5813(12) 0.0116(6) -0.1772(6) 0.0407(10) Uani 0.225(7) 1 d . . P B 2
H03C H 0.6448 0.0219 -0.1809 0.049 Uiso 0.225(7) 1 calc R U P B 2
H03D H 0.5733 -0.0342 -0.1828 0.049 Uiso 0.225(7) 1 calc R U P B 2
C04 C 0.54978(16) 0.03245(10) -0.11287(11) 0.0287(5) Uani 1 1 d . . . . .
H04A H 0.5190 0.0140 -0.0766 0.034 Uiso 0.769(11) 1 calc R U P A 1
H04B H 0.6146 0.0315 -0.1026 0.034 Uiso 0.769(11) 1 calc R U P A 1
H04C H 0.5006 0.0056 -0.0992 0.034 Uiso 0.231(11) 1 calc R U P A 2
H04D H 0.5988 0.0313 -0.0796 0.034 Uiso 0.231(11) 1 calc R U P A 2
C05 C 0.0774(4) -0.1616(3) 0.5387(3) 0.0466(16) Uani 0.769(11) 1 d . . P A 1
H05A H 0.1405 -0.1505 0.5477 0.056 Uiso 0.769(11) 1 calc R U P A 1
H05B H 0.0504 -0.1299 0.5091 0.056 Uiso 0.769(11) 1 calc R U P A 1
C06 C 0.0700(4) -0.2260(2) 0.5092(3) 0.0291(11) Uani 0.769(11) 1 d . . P A 1
H06A H 0.1171 -0.2544 0.5267 0.035 Uiso 0.769(11) 1 calc R U P A 1
H06B H 0.0722 -0.2243 0.4621 0.035 Uiso 0.769(11) 1 calc R U P A 1
C07 C -0.0209(4) -0.2458(2) 0.52965(19) 0.0300(10) Uani 0.769(11) 1 d . . P A 1
H07A H -0.0690 -0.2258 0.5030 0.036 Uiso 0.769(11) 1 calc R U P A 1
H07B H -0.0283 -0.2919 0.5281 0.036 Uiso 0.769(11) 1 calc R U P A 1
C05A C 0.1030(12) -0.1637(11) 0.5539(10) 0.032(3) Uani 0.231(11) 1 d . . P A 2
H05C H 0.1146 -0.1211 0.5373 0.039 Uiso 0.231(11) 1 calc R U P A 2
H05D H 0.1583 -0.1808 0.5746 0.039 Uiso 0.231(11) 1 calc R U P A 2
C06A C 0.0678(14) -0.2046(9) 0.5039(10) 0.032(3) Uani 0.231(11) 1 d . . P A 2
H06C H 0.1165 -0.2235 0.4804 0.039 Uiso 0.231(11) 1 calc R U P A 2
H06D H 0.0283 -0.1811 0.4731 0.039 Uiso 0.231(11) 1 calc R U P A 2
C07A C 0.0172(12) -0.2539(7) 0.5367(7) 0.032(3) Uani 0.231(11) 1 d . . P A 2
H07C H 0.0562 -0.2898 0.5488 0.039 Uiso 0.231(11) 1 calc R U P A 2
H07D H -0.0328 -0.2693 0.5085 0.039 Uiso 0.231(11) 1 calc R U P A 2
C08 C -0.01796(16) -0.22162(11) 0.59760(11) 0.0289(5) Uani 1 1 d . . . . .
H08A H -0.0788 -0.2147 0.6117 0.035 Uiso 0.769(11) 1 calc R U P A 1
H08B H 0.0123 -0.2522 0.6269 0.035 Uiso 0.769(11) 1 calc R U P A 1
H08C H -0.0829 -0.2146 0.5934 0.035 Uiso 0.231(11) 1 calc R U P A 2
H08D H -0.0034 -0.2464 0.6367 0.035 Uiso 0.231(11) 1 calc R U P A 2
C1 C 0.35967(13) 0.24981(9) -0.06372(10) 0.0195(4) Uani 1 1 d . . . . .
H1 H 0.3946 0.2888 -0.0542 0.023 Uiso 1 1 calc R U . . .
C2 C 0.26489(14) 0.26540(11) -0.04613(11) 0.0267(5) Uani 1 1 d . . . . .
H2A H 0.2255 0.2304 -0.0584 0.040 Uiso 1 1 calc R U . . .
H2B H 0.2448 0.3034 -0.0688 0.040 Uiso 1 1 calc R U . . .
H2C H 0.2638 0.2723 0.0001 0.040 Uiso 1 1 calc R U . . .
C3 C 0.36343(16) 0.24028(11) -0.13636(11) 0.0277(5) Uani 1 1 d . . . . .
H3A H 0.3270 0.2040 -0.1495 0.042 Uiso 1 1 calc R U . . .
H3B H 0.4250 0.2329 -0.1472 0.042 Uiso 1 1 calc R U . . .
H3C H 0.3407 0.2778 -0.1587 0.042 Uiso 1 1 calc R U . . .
C4 C 0.34651(13) 0.14923(10) -0.00468(11) 0.0228(5) Uani 1 1 d . . . . .
H4 H 0.2973 0.1680 0.0193 0.027 Uiso 1 1 calc R U . . .
C5 C 0.30502(15) 0.10920(11) -0.05930(12) 0.0327(6) Uani 1 1 d . . . . .
H5A H 0.3521 0.0921 -0.0848 0.049 Uiso 1 1 calc R U . . .
H5B H 0.2653 0.1353 -0.0866 0.049 Uiso 1 1 calc R U . . .
H5C H 0.2712 0.0747 -0.0414 0.049 Uiso 1 1 calc R U . . .
C6 C 0.40060(14) 0.10649(11) 0.04095(12) 0.0286(5) Uani 1 1 d . . . . .
H6A H 0.4460 0.0847 0.0174 0.043 Uiso 1 1 calc R U . . .
H6B H 0.3612 0.0756 0.0595 0.043 Uiso 1 1 calc R U . . .
H6C H 0.4294 0.1317 0.0752 0.043 Uiso 1 1 calc R U . . .
C7 C 0.61224(13) 0.36699(10) 0.05001(10) 0.0195(4) Uani 1 1 d . . . . .
H7 H 0.6327 0.3265 0.0698 0.023 Uiso 1 1 calc R U . . .
C8 C 0.60082(15) 0.41266(11) 0.10589(11) 0.0279(5) Uani 1 1 d . . . . .
H8A H 0.6570 0.4162 0.1312 0.042 Uiso 1 1 calc R U . . .
H8B H 0.5546 0.3969 0.1330 0.042 Uiso 1 1 calc R U . . .
H8C H 0.5835 0.4540 0.0890 0.042 Uiso 1 1 calc R U . . .
C9 C 0.68849(13) 0.38959(10) 0.00932(11) 0.0246(5) Uani 1 1 d . . . . .
H9A H 0.6730 0.4303 -0.0098 0.037 Uiso 1 1 calc R U . . .
H9B H 0.6980 0.3591 -0.0247 0.037 Uiso 1 1 calc R U . . .
H9C H 0.7430 0.3937 0.0366 0.037 Uiso 1 1 calc R U . . .
C10 C 0.49052(13) 0.40776(10) -0.01994(11) 0.0218(4) Uani 1 1 d . . . . .
H10 H 0.5272 0.4450 -0.0065 0.026 Uiso 1 1 calc R U . . .
C11 C 0.49226(16) 0.40271(11) -0.09298(11) 0.0300(5) Uani 1 1 d . . . . .
H11A H 0.4679 0.4412 -0.1126 0.045 Uiso 1 1 calc R U . . .
H11B H 0.4564 0.3667 -0.1078 0.045 Uiso 1 1 calc R U . . .
H11C H 0.5536 0.3970 -0.1052 0.045 Uiso 1 1 calc R U . . .
C12 C 0.39601(14) 0.41979(10) 0.00041(12) 0.0287(5) Uani 1 1 d . . . . .
H12A H 0.3594 0.3826 -0.0087 0.043 Uiso 1 1 calc R U . . .
H12B H 0.3707 0.4557 -0.0234 0.043 Uiso 1 1 calc R U . . .
H12C H 0.3973 0.4288 0.0464 0.043 Uiso 1 1 calc R U . . .
C13 C 0.68007(12) 0.21652(10) -0.04514(9) 0.0180(4) Uani 1 1 d . . . . .
H13 H 0.7211 0.2469 -0.0224 0.022 Uiso 1 1 calc R U . . .
C14 C 0.73622(14) 0.16479(11) -0.07342(11) 0.0265(5) Uani 1 1 d . . . . .
H14A H 0.6972 0.1340 -0.0954 0.040 Uiso 1 1 calc R U . . .
H14B H 0.7716 0.1440 -0.0390 0.040 Uiso 1 1 calc R U . . .
H14C H 0.7759 0.1832 -0.1040 0.040 Uiso 1 1 calc R U . . .
C15 C 0.63093(14) 0.25121(10) -0.10042(10) 0.0232(5) Uani 1 1 d . . . . .
H15A H 0.5930 0.2838 -0.0832 0.035 Uiso 1 1 calc R U . . .
H15B H 0.5942 0.2214 -0.1257 0.035 Uiso 1 1 calc R U . . .
H15C H 0.6742 0.2706 -0.1277 0.035 Uiso 1 1 calc R U . . .
C16 C 0.65070(13) 0.16309(10) 0.05771(10) 0.0185(4) Uani 1 1 d . . . . .
H16 H 0.6068 0.1707 0.0911 0.022 Uiso 1 1 calc R U . . .
C17 C 0.73911(13) 0.18872(11) 0.08611(10) 0.0237(5) Uani 1 1 d . . . . .
H17A H 0.7509 0.1712 0.1290 0.036 Uiso 1 1 calc R U . . .
H17B H 0.7359 0.2345 0.0889 0.036 Uiso 1 1 calc R U . . .
H17C H 0.7871 0.1768 0.0586 0.036 Uiso 1 1 calc R U . . .
C18 C 0.65650(14) 0.09121(10) 0.05123(11) 0.0264(5) Uani 1 1 d . . . . .
H18A H 0.7014 0.0805 0.0208 0.040 Uiso 1 1 calc R U . . .
H18B H 0.5987 0.0747 0.0358 0.040 Uiso 1 1 calc R U . . .
H18C H 0.6731 0.0728 0.0930 0.040 Uiso 1 1 calc R U . . .
C19 C 0.37959(13) 0.26819(11) 0.13535(10) 0.0227(5) Uani 1 1 d . . . . .
H19 H 0.3608 0.2725 0.0891 0.027 Uiso 1 1 calc R U . . .
C20 C 0.31644(15) 0.21984(12) 0.16257(12) 0.0350(6) Uani 1 1 d . . . . .
H20A H 0.3290 0.2158 0.2088 0.052 Uiso 1 1 calc R U . . .
H20B H 0.3250 0.1792 0.1419 0.052 Uiso 1 1 calc R U . . .
H20C H 0.2549 0.2337 0.1544 0.052 Uiso 1 1 calc R U . . .
C21 C 0.36297(14) 0.33235(11) 0.16544(11) 0.0292(5) Uani 1 1 d . . . . .
H21A H 0.3726 0.3295 0.2120 0.044 Uiso 1 1 calc R U . . .
H21B H 0.3017 0.3454 0.1549 0.044 Uiso 1 1 calc R U . . .
H21C H 0.4040 0.3632 0.1487 0.044 Uiso 1 1 calc R U . . .
C22 C 0.51252(14) 0.23882(10) 0.20175(10) 0.0227(5) Uani 1 1 d . . . . .
H22 H 0.4733 0.2599 0.2324 0.027 Uiso 1 1 calc R U . . .
C23 C 0.51935(17) 0.16929(11) 0.22038(11) 0.0349(6) Uani 1 1 d . . . . .
H23A H 0.5599 0.1479 0.1924 0.052 Uiso 1 1 calc R U . . .
H23B H 0.4605 0.1499 0.2157 0.052 Uiso 1 1 calc R U . . .
H23C H 0.5420 0.1657 0.2649 0.052 Uiso 1 1 calc R U . . .
C24 C 0.60457(14) 0.26908(12) 0.20944(11) 0.0281(5) Uani 1 1 d . . . . .
H24A H 0.6436 0.2506 0.1785 0.042 Uiso 1 1 calc R U . . .
H24B H 0.6295 0.2617 0.2529 0.042 Uiso 1 1 calc R U . . .
H24C H 0.5994 0.3143 0.2018 0.042 Uiso 1 1 calc R U . . .
C50 C 0.05528(13) 0.01995(10) 0.87784(10) 0.0193(4) Uani 1 1 d . . . . .
H50 H 0.0925 0.0328 0.8419 0.023 Uiso 1 1 calc R U . . .
C51 C 0.11179(14) -0.02679(11) 0.91827(10) 0.0249(5) Uani 1 1 d . . . . .
H51A H 0.0788 -0.0404 0.9550 0.037 Uiso 1 1 calc R U . . .
H51B H 0.1672 -0.0065 0.9335 0.037 Uiso 1 1 calc R U . . .
H51C H 0.1255 -0.0633 0.8921 0.037 Uiso 1 1 calc R U . . .
C52 C 0.03962(14) 0.07996(10) 0.91643(10) 0.0247(5) Uani 1 1 d . . . . .
H52A H 0.0033 0.0701 0.9526 0.037 Uiso 1 1 calc R U . . .
H52B H 0.0088 0.1110 0.8888 0.037 Uiso 1 1 calc R U . . .
H52C H 0.0968 0.0971 0.9324 0.037 Uiso 1 1 calc R U . . .
C53 C -0.08847(13) -0.02943(10) 0.89474(10) 0.0225(5) Uani 1 1 d . . . . .
H53 H -0.0638 -0.0163 0.9379 0.027 Uiso 1 1 calc R U . . .
C54 C -0.17929(15) 0.00182(12) 0.88461(12) 0.0332(6) Uani 1 1 d . . . . .
H54A H -0.2177 -0.0112 0.9186 0.050 Uiso 1 1 calc R U . . .
H54B H -0.2063 -0.0108 0.8430 0.050 Uiso 1 1 calc R U . . .
H54C H -0.1722 0.0475 0.8857 0.050 Uiso 1 1 calc R U . . .
C55 C -0.09811(15) -0.10058(11) 0.89615(11) 0.0301(5) Uani 1 1 d . . . . .
H55A H -0.1218 -0.1154 0.8544 0.045 Uiso 1 1 calc R U . . .
H55B H -0.1388 -0.1124 0.9292 0.045 Uiso 1 1 calc R U . . .
H55C H -0.0399 -0.1197 0.9058 0.045 Uiso 1 1 calc R U . . .
C56 C -0.16165(13) -0.06992(10) 0.71465(10) 0.0227(5) Uani 1 1 d . . . . .
H56 H -0.1396 -0.0622 0.7598 0.027 Uiso 1 1 calc R U . . .
C57 C -0.17144(15) -0.14084(11) 0.70943(11) 0.0294(5) Uani 1 1 d . . . . .
H57A H -0.1133 -0.1607 0.7172 0.044 Uiso 1 1 calc R U . . .
H57B H -0.1953 -0.1518 0.6665 0.044 Uiso 1 1 calc R U . . .
H57C H -0.2121 -0.1557 0.7413 0.044 Uiso 1 1 calc R U . . .
C58 C -0.25309(14) -0.03839(12) 0.70886(12) 0.0321(5) Uani 1 1 d . . . . .
H58A H -0.2808 -0.0467 0.6663 0.048 Uiso 1 1 calc R U . . .
H58B H -0.2462 0.0069 0.7149 0.048 Uiso 1 1 calc R U . . .
H58C H -0.2907 -0.0553 0.7416 0.048 Uiso 1 1 calc R U . . .
C59 C -0.12343(14) -0.01807(10) 0.61183(10) 0.0235(5) Uani 1 1 d . . . . .
H59 H -0.1692 0.0149 0.6185 0.028 Uiso 1 1 calc R U . . .
C60 C -0.04456(18) 0.01267(13) 0.58156(12) 0.0306(5) Uani 1 1 d . . . . .
H60A H -0.0149(16) 0.0459(12) 0.6074(12) 0.036(7) Uiso 1 1 d . . . . .
H60B H -0.0616(15) 0.0317(11) 0.5422(12) 0.031(7) Uiso 1 1 d . . . . .
H60C H 0.0000(15) -0.0184(11) 0.5710(11) 0.026(6) Uiso 1 1 d . . . . .
C61 C -0.16378(17) -0.06710(12) 0.56537(11) 0.0353(6) Uani 1 1 d . . . . .
H61A H -0.2179 -0.0843 0.5826 0.053 Uiso 1 1 calc R U . . .
H61B H -0.1209 -0.1010 0.5599 0.053 Uiso 1 1 calc R U . . .
H61C H -0.1784 -0.0474 0.5239 0.053 Uiso 1 1 calc R U . . .
C62 C -0.10266(13) 0.12252(10) 0.72372(10) 0.0204(4) Uani 1 1 d . . . . .
H62 H -0.1338 0.0813 0.7262 0.025 Uiso 1 1 calc R U . . .
C63 C -0.13899(14) 0.15332(11) 0.66134(11) 0.0269(5) Uani 1 1 d . . . . .
H63A H -0.2038 0.1563 0.6617 0.040 Uiso 1 1 calc R U . . .
H63B H -0.1226 0.1279 0.6248 0.040 Uiso 1 1 calc R U . . .
H63C H -0.1138 0.1955 0.6578 0.040 Uiso 1 1 calc R U . . .
C64 C -0.13305(15) 0.16093(12) 0.78049(11) 0.0322(6) Uani 1 1 d . . . . .
H64A H -0.1147 0.1397 0.8205 0.048 Uiso 1 1 calc R U . . .
H64B H -0.1979 0.1649 0.7775 0.048 Uiso 1 1 calc R U . . .
H64C H -0.1061 0.2027 0.7798 0.048 Uiso 1 1 calc R U . . .
C65 C 0.04900(14) 0.16327(11) 0.71849(12) 0.0280(5) Uani 1 1 d . . . . .
H65 H 0.0119 0.2013 0.7255 0.034 Uiso 1 1 calc R U . . .
C66 C 0.12704(14) 0.16453(11) 0.76808(12) 0.0317(5) Uani 1 1 d . . . . .
H66A H 0.1045 0.1641 0.8112 0.048 Uiso 1 1 calc R U . . .
H66B H 0.1620 0.2027 0.7624 0.048 Uiso 1 1 calc R U . . .
H66C H 0.1646 0.1276 0.7624 0.048 Uiso 1 1 calc R U . . .
C67 C 0.08371(16) 0.16767(12) 0.65082(12) 0.0387(6) Uani 1 1 d . . . . .
H67A H 0.1233 0.1322 0.6436 0.058 Uiso 1 1 calc R U . . .
H67B H 0.1165 0.2070 0.6465 0.058 Uiso 1 1 calc R U . . .
H67C H 0.0335 0.1666 0.6192 0.058 Uiso 1 1 calc R U . . .
C68 C 0.17685(13) -0.00425(10) 0.69777(11) 0.0230(5) Uani 1 1 d . . . . .
H68 H 0.1428 0.0360 0.6947 0.028 Uiso 1 1 calc R U . . .
C69 C 0.21055(16) -0.01493(12) 0.63047(11) 0.0335(6) Uani 1 1 d . . . . .
H69A H 0.2506 -0.0511 0.6312 0.050 Uiso 1 1 calc R U . . .
H69B H 0.2425 0.0224 0.6170 0.050 Uiso 1 1 calc R U . . .
H69C H 0.1600 -0.0229 0.6003 0.050 Uiso 1 1 calc R U . . .
C70 C 0.25548(14) 0.00902(11) 0.74538(12) 0.0296(5) Uani 1 1 d . . . . .
H70A H 0.2334 0.0164 0.7880 0.044 Uiso 1 1 calc R U . . .
H70B H 0.2875 0.0462 0.7316 0.044 Uiso 1 1 calc R U . . .
H70C H 0.2957 -0.0271 0.7469 0.044 Uiso 1 1 calc R U . . .
C71 C 0.15201(13) -0.10600(10) 0.75332(10) 0.0215(4) Uani 1 1 d . . . . .
H71 H 0.1863 -0.0901 0.7921 0.026 Uiso 1 1 calc R U . . .
C72 C 0.21440(15) -0.14675(11) 0.71507(12) 0.0313(5) Uani 1 1 d . . . . .
H72A H 0.2326 -0.1836 0.7405 0.047 Uiso 1 1 calc R U . . .
H72B H 0.2670 -0.1223 0.7052 0.047 Uiso 1 1 calc R U . . .
H72C H 0.1834 -0.1604 0.6752 0.047 Uiso 1 1 calc R U . . .
C73 C 0.07680(14) -0.14740(10) 0.77552(11) 0.0249(5) Uani 1 1 d . . . . .
H73A H 0.0358 -0.1220 0.7996 0.037 Uiso 1 1 calc R U . . .
H73B H 0.1016 -0.1809 0.8030 0.037 Uiso 1 1 calc R U . . .
H73C H 0.0448 -0.1659 0.7382 0.037 Uiso 1 1 calc R U . . .
N1 N 0.40440(10) 0.20042(8) -0.02448(8) 0.0163(3) Uani 1 1 d . . . . .
N2 N 0.52941(10) 0.35274(8) 0.01323(8) 0.0167(3) Uani 1 1 d . . . . .
N3 N 0.61430(10) 0.19590(8) -0.00010(7) 0.0146(3) Uani 1 1 d . . . . .
N4 N 0.47354(11) 0.24890(8) 0.13686(8) 0.0188(4) Uani 1 1 d . . . . .
N5 N -0.02597(10) -0.00750(8) 0.84781(8) 0.0176(4) Uani 1 1 d . . . . .
N6 N -0.09267(10) -0.04261(8) 0.67470(8) 0.0175(4) Uani 1 1 d . . . . .
N7 N -0.00722(10) 0.10780(8) 0.72677(8) 0.0194(4) Uani 1 1 d . . . . .
N8 N 0.11253(10) -0.05158(8) 0.71900(8) 0.0175(4) Uani 1 1 d . . . . .
O1 O 0.51992(9) 0.09609(7) -0.12487(7) 0.0230(3) Uani 1 1 d . . . . .
O2 O 0.03059(10) -0.16326(7) 0.59773(7) 0.0264(3) Uani 1 1 d . . . . .
Li1 Li 0.5148(2) 0.15667(16) -0.05796(17) 0.0215(7) Uani 1 1 d . . . . .
Li2 Li 0.0199(2) -0.09412(18) 0.65637(18) 0.0251(8) Uani 1 1 d . . . . .
Lu1 Lu 0.50393(2) 0.25573(2) 0.03706(2) 0.01251(2) Uani 1 1 d . . . . .
Lu2 Lu -0.00404(2) 0.00768(2) 0.74760(2) 0.01338(3) Uani 1 1 d . . . . .


_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
C01 O1 1.446(3) . ?
C01 C02 1.497(3) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
C02 C03A 1.441(13) . ?
C02 C03 1.483(4) . ?
C02 H02A 0.9900 . ?
C02 H02B 0.9900 . ?
C02 H02C 0.9900 . ?
C02 H02D 0.9900 . ?
C03 C04 1.511(4) . ?
C03 H03A 0.9900 . ?
C03 H03B 0.9900 . ?
C03A C04 1.516(13) . ?
C03A H03C 0.9900 . ?
C03A H03D 0.9900 . ?
C04 O1 1.448(2) . ?
C04 H04A 0.9900 . ?
C04 H04B 0.9900 . ?
C04 H04C 0.9900 . ?
C04 H04D 0.9900 . ?
C05 O2 1.454(6) . ?
C05 C06 1.508(7) . ?
C05 H05A 0.9900 . ?
C05 H05B 0.9900 . ?
C06 C07 1.516(6) . ?
C06 H06A 0.9900 . ?
C06 H06B 0.9900 . ?
C07 C08 1.512(4) . ?
C07 H07A 0.9900 . ?
C07 H07B 0.9900 . ?
C05A C06A 1.44(3) . ?
C05A O2 1.46(2) . ?
C05A H05C 0.9900 . ?
C05A H05D 0.9900 . ?
C06A C07A 1.49(2) . ?
C06A H06C 0.9900 . ?
C06A H06D 0.9900 . ?
C07A C08 1.566(14) . ?
C07A H07C 0.9900 . ?
C07A H07D 0.9900 . ?
C08 O2 1.444(3) . ?
C08 H08A 0.9900 . ?
C08 H08B 0.9900 . ?
C08 H08C 0.9900 . ?
C08 H08D 0.9900 . ?
C1 N1 1.477(2) . ?
C1 C2 1.531(3) . ?
C1 C3 1.538(3) . ?
C1 Lu1 2.956(2) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.470(3) . ?
C4 C6 1.526(3) . ?
C4 C5 1.535(3) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.466(2) . ?
C7 C8 1.538(3) . ?
C7 C9 1.542(3) . ?
C7 Lu1 2.886(2) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N2 1.470(3) . ?
C10 C12 1.530(3) . ?
C10 C11 1.534(3) . ?
C10 H10 1.0000 . ?
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 N3 1.470(2) . ?
C13 C14 1.528(3) . ?
C13 C15 1.533(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.479(2) . ?
C16 C17 1.533(3) . ?
C16 C18 1.542(3) . ?
C16 Lu1 2.9820(19) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N4 1.474(3) . ?
C19 C21 1.532(3) . ?
C19 C20 1.533(3) . ?
C19 Lu1 2.865(2) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N4 1.468(3) . ?
C22 C24 1.532(3) . ?
C22 C23 1.535(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C50 N5 1.470(2) . ?
C50 C51 1.537(3) . ?
C50 C52 1.538(3) . ?
C50 Lu2 2.838(2) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N5 1.471(3) . ?
C53 C55 1.525(3) . ?
C53 C54 1.528(3) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N6 1.486(3) . ?
C56 C57 1.523(3) . ?
C56 C58 1.534(3) . ?
C56 Lu2 2.950(2) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 N6 1.469(3) . ?
C59 C60 1.524(3) . ?
C59 C61 1.533(3) . ?
C59 H59 1.0000 . ?
C60 H60A 0.98(3) . ?
C60 H60B 0.94(3) . ?
C60 H60C 0.98(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 N7 1.472(2) . ?
C62 C64 1.532(3) . ?
C62 C63 1.538(3) . ?
C62 Lu2 2.896(2) . ?
C62 H62 1.0000 . ?
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 N7 1.471(3) . ?
C65 C66 1.530(3) . ?
C65 C67 1.537(3) . ?
C65 H65 1.0000 . ?
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 N8 1.483(3) . ?
C68 C70 1.536(3) . ?
C68 C69 1.538(3) . ?
C68 Lu2 2.980(2) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N8 1.474(3) . ?
C71 C73 1.528(3) . ?
C71 C72 1.535(3) . ?
C71 Li2 2.783(4) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
N1 Li1 2.062(4) . ?
N1 Lu1 2.2602(16) . ?
N2 Lu1 2.1667(16) . ?
N3 Li1 2.058(4) . ?
N3 Lu1 2.2658(15) . ?
N4 Lu1 2.1659(18) . ?
N5 Lu2 2.1641(17) . ?
N6 Li2 2.074(4) . ?
N6 Lu2 2.2494(16) . ?
N7 Lu2 2.1791(17) . ?
N8 Li2 2.076(4) . ?
N8 Lu2 2.2698(16) . ?
O1 Li1 1.910(4) . ?
O2 Li2 1.930(4) . ?
Li1 Lu1 2.911(4) . ?
Li2 Lu2 2.925(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C01 C02 105.91(19) . . ?
O1 C01 H01A 110.6 . . ?
C02 C01 H01A 110.6 . . ?
O1 C01 H01B 110.6 . . ?
C02 C01 H01B 110.6 . . ?
H01A C01 H01B 108.7 . . ?
C03A C02 C01 107.3(5) . . ?
C03 C02 C01 103.0(2) . . ?
C03 C02 H02A 111.2 . . ?
C01 C02 H02A 111.2 . . ?
C03 C02 H02B 111.2 . . ?
C01 C02 H02B 111.2 . . ?
H02A C02 H02B 109.1 . . ?
C03A C02 H02C 110.3 . . ?
C01 C02 H02C 110.3 . . ?
C03A C02 H02D 110.3 . . ?
C01 C02 H02D 110.3 . . ?
H02C C02 H02D 108.5 . . ?
C02 C03 C04 103.7(3) . . ?
C02 C03 H03A 111.0 . . ?
C04 C03 H03A 111.0 . . ?
C02 C03 H03B 111.0 . . ?
C04 C03 H03B 111.0 . . ?
H03A C03 H03B 109.0 . . ?
C02 C03A C04 105.5(9) . . ?
C02 C03A H03C 110.6 . . ?
C04 C03A H03C 110.6 . . ?
C02 C03A H03D 110.6 . . ?
C04 C03A H03D 110.6 . . ?
H03C C03A H03D 108.8 . . ?
O1 C04 C03 105.9(2) . . ?
O1 C04 C03A 103.2(5) . . ?
O1 C04 H04A 110.6 . . ?
C03 C04 H04A 110.6 . . ?
O1 C04 H04B 110.6 . . ?
C03 C04 H04B 110.6 . . ?
H04A C04 H04B 108.7 . . ?
O1 C04 H04C 111.1 . . ?
C03A C04 H04C 111.1 . . ?
O1 C04 H04D 111.1 . . ?
C03A C04 H04D 111.1 . . ?
H04C C04 H04D 109.1 . . ?
O2 C05 C06 107.3(4) . . ?
O2 C05 H05A 110.3 . . ?
C06 C05 H05A 110.3 . . ?
O2 C05 H05B 110.3 . . ?
C06 C05 H05B 110.3 . . ?
H05A C05 H05B 108.5 . . ?
C05 C06 C07 100.8(4) . . ?
C05 C06 H06A 111.6 . . ?
C07 C06 H06A 111.6 . . ?
C05 C06 H06B 111.6 . . ?
C07 C06 H06B 111.6 . . ?
H06A C06 H06B 109.4 . . ?
C08 C07 C06 100.7(3) . . ?
C08 C07 H07A 111.6 . . ?
C06 C07 H07A 111.6 . . ?
C08 C07 H07B 111.6 . . ?
C06 C07 H07B 111.6 . . ?
H07A C07 H07B 109.4 . . ?
C06A C05A O2 101.5(14) . . ?
C06A C05A H05C 111.5 . . ?
O2 C05A H05C 111.5 . . ?
C06A C05A H05D 111.5 . . ?
O2 C05A H05D 111.5 . . ?
H05C C05A H05D 109.3 . . ?
C05A C06A C07A 105.7(19) . . ?
C05A C06A H06C 110.6 . . ?
C07A C06A H06C 110.6 . . ?
C05A C06A H06D 110.6 . . ?
C07A C06A H06D 110.6 . . ?
H06C C06A H06D 108.7 . . ?
C06A C07A C08 105.5(12) . . ?
C06A C07A H07C 110.6 . . ?
C08 C07A H07C 110.6 . . ?
C06A C07A H07D 110.6 . . ?
C08 C07A H07D 110.6 . . ?
H07C C07A H07D 108.8 . . ?
O2 C08 C07 106.7(2) . . ?
O2 C08 C07A 100.9(6) . . ?
O2 C08 H08A 110.4 . . ?
C07 C08 H08A 110.4 . . ?
O2 C08 H08B 110.4 . . ?
C07 C08 H08B 110.4 . . ?
H08A C08 H08B 108.6 . . ?
O2 C08 H08C 111.6 . . ?
C07A C08 H08C 111.6 . . ?
O2 C08 H08D 111.6 . . ?
C07A C08 H08D 111.6 . . ?
H08C C08 H08D 109.4 . . ?
N1 C1 C2 115.28(17) . . ?
N1 C1 C3 114.64(17) . . ?
C2 C1 C3 110.37(17) . . ?
N1 C1 Lu1 48.29(9) . . ?
C2 C1 Lu1 118.81(14) . . ?
C3 C1 Lu1 130.44(14) . . ?
N1 C1 H1 105.1 . . ?
C2 C1 H1 105.1 . . ?
C3 C1 H1 105.1 . . ?
Lu1 C1 H1 57.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C6 108.26(16) . . ?
N1 C4 C5 115.38(18) . . ?
C6 C4 C5 108.60(19) . . ?
N1 C4 H4 108.1 . . ?
C6 C4 H4 108.1 . . ?
C5 C4 H4 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 113.92(17) . . ?
N2 C7 C9 114.47(17) . . ?
C8 C7 C9 109.71(17) . . ?
N2 C7 Lu1 46.90(9) . . ?
C8 C7 Lu1 120.49(13) . . ?
C9 C7 Lu1 129.74(14) . . ?
N2 C7 H7 106.0 . . ?
C8 C7 H7 106.0 . . ?
C9 C7 H7 106.0 . . ?
Lu1 C7 H7 59.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C12 110.95(17) . . ?
N2 C10 C11 112.83(17) . . ?
C12 C10 C11 110.62(18) . . ?
N2 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 115.95(18) . . ?
N3 C13 C15 108.19(15) . . ?
C14 C13 C15 108.21(17) . . ?
N3 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 115.36(17) . . ?
N3 C16 C18 114.75(17) . . ?
C17 C16 C18 109.66(16) . . ?
N3 C16 Lu1 47.62(8) . . ?
C17 C16 Lu1 116.42(13) . . ?
C18 C16 Lu1 133.70(13) . . ?
N3 C16 H16 105.3 . . ?
C17 C16 H16 105.3 . . ?
C18 C16 H16 105.3 . . ?
Lu1 C16 H16 58.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C21 114.66(17) . . ?
N4 C19 C20 114.77(19) . . ?
C21 C19 C20 109.28(18) . . ?
N4 C19 Lu1 47.65(9) . . ?
C21 C19 Lu1 120.30(14) . . ?
C20 C19 Lu1 130.25(15) . . ?
N4 C19 H19 105.8 . . ?
C21 C19 H19 105.8 . . ?
C20 C19 H19 105.8 . . ?
Lu1 C19 H19 58.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C24 110.74(17) . . ?
N4 C22 C23 113.26(18) . . ?
C24 C22 C23 109.34(19) . . ?
N4 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C50 C51 113.85(17) . . ?
N5 C50 C52 114.14(16) . . ?
C51 C50 C52 110.24(17) . . ?
N5 C50 Lu2 48.48(9) . . ?
C51 C50 Lu2 127.46(14) . . ?
C52 C50 Lu2 122.14(13) . . ?
N5 C50 H50 106.0 . . ?
C51 C50 H50 106.0 . . ?
C52 C50 H50 106.0 . . ?
Lu2 C50 H50 57.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C53 C55 113.21(17) . . ?
N5 C53 C54 111.63(18) . . ?
C55 C53 C54 110.53(18) . . ?
N5 C53 H53 107.0 . . ?
C55 C53 H53 107.0 . . ?
C54 C53 H53 107.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C56 C57 114.65(18) . . ?
N6 C56 C58 115.85(18) . . ?
C57 C56 C58 110.25(18) . . ?
N6 C56 Lu2 48.15(9) . . ?
C57 C56 Lu2 130.39(14) . . ?
C58 C56 Lu2 118.92(14) . . ?
N6 C56 H56 104.9 . . ?
C57 C56 H56 104.9 . . ?
C58 C56 H56 104.9 . . ?
Lu2 C56 H56 57.3 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N6 C59 C60 107.92(17) . . ?
N6 C59 C61 115.00(18) . . ?
C60 C59 C61 108.8(2) . . ?
N6 C59 H59 108.3 . . ?
C60 C59 H59 108.3 . . ?
C61 C59 H59 108.3 . . ?
C59 C60 H60A 115.1(14) . . ?
C59 C60 H60B 111.4(14) . . ?
H60A C60 H60B 105(2) . . ?
C59 C60 H60C 111.3(14) . . ?
H60A C60 H60C 108.3(19) . . ?
H60B C60 H60C 104.7(19) . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N7 C62 C64 114.23(18) . . ?
N7 C62 C63 115.72(17) . . ?
C64 C62 C63 108.82(17) . . ?
N7 C62 Lu2 47.10(9) . . ?
C64 C62 Lu2 119.29(14) . . ?
C63 C62 Lu2 131.75(14) . . ?
N7 C62 H62 105.7 . . ?
C64 C62 H62 105.7 . . ?
C63 C62 H62 105.7 . . ?
Lu2 C62 H62 59.0 . . ?
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 . . ?
N7 C65 C66 111.26(18) . . ?
N7 C65 C67 112.51(19) . . ?
C66 C65 C67 109.75(18) . . ?
N7 C65 H65 107.7 . . ?
C66 C65 H65 107.7 . . ?
C67 C65 H65 107.7 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N8 C68 C70 115.22(18) . . ?
N8 C68 C69 115.13(18) . . ?
C70 C68 C69 109.95(18) . . ?
N8 C68 Lu2 47.88(9) . . ?
C70 C68 Lu2 116.60(14) . . ?
C69 C68 Lu2 133.12(14) . . ?
N8 C68 H68 105.1 . . ?
C70 C68 H68 105.1 . . ?
C69 C68 H68 105.1 . . ?
Lu2 C68 H68 58.2 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N8 C71 C73 108.36(16) . . ?
N8 C71 C72 115.76(18) . . ?
C73 C71 C72 108.39(18) . . ?
N8 C71 Li2 46.87(12) . . ?
C73 C71 Li2 76.07(14) . . ?
C72 C71 Li2 96.12(15) . . ?
N8 C71 H71 108.0 . . ?
C73 C71 H71 108.0 . . ?
C72 C71 H71 108.0 . . ?
Li2 C71 H71 152.1 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C4 N1 C1 115.14(15) . . ?
C4 N1 Li1 105.13(16) . . ?
C1 N1 Li1 119.18(16) . . ?
C4 N1 Lu1 127.84(13) . . ?
C1 N1 Lu1 102.50(12) . . ?
Li1 N1 Lu1 84.56(11) . . ?
C7 N2 C10 113.06(16) . . ?
C7 N2 Lu1 103.50(12) . . ?
C10 N2 Lu1 143.07(13) . . ?
C13 N3 C16 115.56(14) . . ?
C13 N3 Li1 103.89(15) . . ?
C16 N3 Li1 121.25(16) . . ?
C13 N3 Lu1 125.66(12) . . ?
C16 N3 Lu1 103.56(11) . . ?
Li1 N3 Lu1 84.50(11) . . ?
C22 N4 C19 113.60(17) . . ?
C22 N4 Lu1 143.86(14) . . ?
C19 N4 Lu1 102.15(12) . . ?
C50 N5 C53 112.91(16) . . ?
C50 N5 Lu2 100.95(12) . . ?
C53 N5 Lu2 145.98(13) . . ?
C59 N6 C56 116.43(16) . . ?
C59 N6 Li2 104.33(16) . . ?
C56 N6 Li2 119.96(17) . . ?
C59 N6 Lu2 125.99(13) . . ?
C56 N6 Lu2 102.37(12) . . ?
Li2 N6 Lu2 85.05(12) . . ?
C65 N7 C62 113.08(16) . . ?
C65 N7 Lu2 143.56(13) . . ?
C62 N7 Lu2 103.26(12) . . ?
C71 N8 C68 115.29(15) . . ?
C71 N8 Li2 101.90(16) . . ?
C68 N8 Li2 122.53(17) . . ?
C71 N8 Lu2 127.51(13) . . ?
C68 N8 Lu2 103.13(12) . . ?
Li2 N8 Lu2 84.50(11) . . ?
C01 O1 C04 108.74(16) . . ?
C01 O1 Li1 129.06(17) . . ?
C04 O1 Li1 122.04(16) . . ?
C08 O2 C05 106.7(3) . . ?
C08 O2 C05A 112.9(9) . . ?
C08 O2 Li2 126.94(17) . . ?
C05 O2 Li2 125.6(3) . . ?
C05A O2 Li2 119.5(8) . . ?
O1 Li1 N3 130.62(19) . . ?
O1 Li1 N1 128.22(19) . . ?
N3 Li1 N1 101.16(17) . . ?
O1 Li1 Lu1 175.91(18) . . ?
N3 Li1 Lu1 50.77(9) . . ?
N1 Li1 Lu1 50.61(9) . . ?
O2 Li2 N6 128.1(2) . . ?
O2 Li2 N8 131.3(2) . . ?
N6 Li2 N8 100.55(17) . . ?
O2 Li2 C71 108.33(16) . . ?
N6 Li2 C71 118.43(17) . . ?
N8 Li2 C71 31.23(8) . . ?
O2 Li2 Lu2 177.17(19) . . ?
N6 Li2 Lu2 50.00(9) . . ?
N8 Li2 Lu2 50.57(9) . . ?
C71 Li2 Lu2 72.49(10) . . ?
N4 Lu1 N2 109.56(6) . . ?
N4 Lu1 N1 110.35(6) . . ?
N2 Lu1 N1 119.17(6) . . ?
N4 Lu1 N3 119.21(6) . . ?
N2 Lu1 N3 108.46(6) . . ?
N1 Lu1 N3 89.37(6) . . ?
N4 Lu1 C19 30.20(6) . . ?
N2 Lu1 C19 101.94(6) . . ?
N1 Lu1 C19 91.01(6) . . ?
N3 Lu1 C19 144.83(6) . . ?
N4 Lu1 C7 96.37(6) . . ?
N2 Lu1 C7 29.60(6) . . ?
N1 Lu1 C7 147.05(6) . . ?
N3 Lu1 C7 94.18(6) . . ?
C19 Lu1 C7 104.14(6) . . ?
N4 Lu1 Li1 129.19(8) . . ?
N2 Lu1 Li1 121.25(8) . . ?
N1 Lu1 Li1 44.83(8) . . ?
N3 Lu1 Li1 44.73(8) . . ?
C19 Lu1 Li1 128.25(8) . . ?
C7 Lu1 Li1 127.57(8) . . ?
N4 Lu1 C1 120.09(6) . . ?
N2 Lu1 C1 90.53(6) . . ?
N1 Lu1 C1 29.21(5) . . ?
N3 Lu1 C1 104.96(6) . . ?
C19 Lu1 C1 91.80(6) . . ?
C7 Lu1 C1 119.68(6) . . ?
Li1 Lu1 C1 63.01(8) . . ?
N4 Lu1 C16 90.42(6) . . ?
N2 Lu1 C16 121.79(6) . . ?
N1 Lu1 C16 101.77(6) . . ?
N3 Lu1 C16 28.83(5) . . ?
C19 Lu1 C16 117.73(6) . . ?
C7 Lu1 C16 96.80(5) . . ?
Li1 Lu1 C16 63.36(8) . . ?
C1 Lu1 C16 126.13(6) . . ?
N5 Lu2 N7 109.73(6) . . ?
N5 Lu2 N6 118.13(6) . . ?
N7 Lu2 N6 108.97(6) . . ?
N5 Lu2 N8 109.30(6) . . ?
N7 Lu2 N8 120.15(6) . . ?
N6 Lu2 N8 89.86(6) . . ?
N5 Lu2 C50 30.57(6) . . ?
N7 Lu2 C50 96.00(6) . . ?
N6 Lu2 C50 147.49(6) . . ?
N8 Lu2 C50 95.38(6) . . ?
N5 Lu2 C62 101.04(6) . . ?
N7 Lu2 C62 29.65(6) . . ?
N6 Lu2 C62 90.20(6) . . ?
N8 Lu2 C62 145.42(6) . . ?
C50 Lu2 C62 102.84(6) . . ?
N5 Lu2 Li2 123.47(9) . . ?
N7 Lu2 Li2 126.77(9) . . ?
N6 Lu2 Li2 44.94(8) . . ?
N8 Lu2 Li2 44.93(8) . . ?
C50 Lu2 Li2 130.70(8) . . ?
C62 Lu2 Li2 126.45(8) . . ?
N5 Lu2 C56 88.97(6) . . ?
N7 Lu2 C56 119.57(6) . . ?
N6 Lu2 C56 29.48(6) . . ?
N8 Lu2 C56 104.59(6) . . ?
C50 Lu2 C56 119.19(6) . . ?
C62 Lu2 C56 91.90(6) . . ?
Li2 Lu2 C56 63.62(8) . . ?
N5 Lu2 C68 120.91(6) . . ?
N7 Lu2 C68 91.43(6) . . ?
N6 Lu2 C68 104.20(6) . . ?
N8 Lu2 C68 29.00(6) . . ?
C50 Lu2 C68 95.40(6) . . ?
C62 Lu2 C68 118.89(6) . . ?
Li2 Lu2 C68 64.09(8) . . ?
C56 Lu2 C68 127.70(6) . . ?

_refine_diff_density_max         1.214
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.084

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_ts165a_0m
_database_code_depnum_ccdc_archive 'CCDC 1471683'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H64 La Li N4 O'
_chemical_formula_weight         618.68

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.1993(11)
_cell_length_b                   21.2350(14)
_cell_length_c                   21.2895(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.637(4)
_cell_angle_gamma                90
_cell_volume                     6838.1(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9126
_cell_measurement_theta_min      4.866
_cell_measurement_theta_max      60.82

_exptl_crystal_description       cube
_exptl_crystal_colour            colourles
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             2624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.272
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7753
_exptl_absorpt_correction_T_max  0.7933
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'SMART APEX II DUO'
_diffrn_measurement_method       omega/phi
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            130096
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.358
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16954
_reflns_number_gt                13747
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       COSMO
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+4.5071P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16954
_refine_ls_number_parameters     718
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0514
_refine_ls_wR_factor_gt          0.0463
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.35498(12) 0.23682(9) -0.09116(9) 0.0210(4) Uani 1 1 d . . . . .
H1 H 0.3894 0.2752 -0.0770 0.025 Uiso 1 1 calc R U . . .
C2 C 0.25929(13) 0.25209(10) -0.07981(10) 0.0293(4) Uani 1 1 d . . . . .
H2A H 0.2207 0.2174 -0.0954 0.044 Uiso 1 1 calc R U . . .
H2B H 0.2407 0.2909 -0.1022 0.044 Uiso 1 1 calc R U . . .
H2C H 0.2553 0.2578 -0.0345 0.044 Uiso 1 1 calc R U . . .
C3 C 0.36359(15) 0.23227(10) -0.16183(10) 0.0307(5) Uani 1 1 d . . . . .
H3A H 0.3296 0.1961 -0.1794 0.046 Uiso 1 1 calc R U . . .
H3B H 0.4259 0.2269 -0.1688 0.046 Uiso 1 1 calc R U . . .
H3C H 0.3407 0.2709 -0.1827 0.046 Uiso 1 1 calc R U . . .
C4 C 0.33740(13) 0.13354(9) -0.03851(9) 0.0217(4) Uani 1 1 d . . . . .
H4 H 0.2853 0.1519 -0.0198 0.026 Uiso 1 1 calc R U . . .
C01 C 0.49129(18) 0.09271(11) -0.20930(10) 0.0371(5) Uani 1 1 d . . . . .
H01A H 0.5203 0.1298 -0.2264 0.044 Uiso 0.824(6) 1 calc R U P A 1
H01B H 0.4265 0.0990 -0.2152 0.044 Uiso 0.824(6) 1 calc R U P A 1
H01C H 0.4925 0.1374 -0.2224 0.044 Uiso 0.176(6) 1 calc R U P A 2
H01D H 0.4317 0.0749 -0.2207 0.044 Uiso 0.176(6) 1 calc R U P A 2
C02 C 0.5167(2) 0.03329(14) -0.24235(13) 0.0359(8) Uani 0.824(6) 1 d . U P A 1
H02A H 0.4681 0.0021 -0.2453 0.043 Uiso 0.824(6) 1 calc R U P A 1
H02B H 0.5333 0.0425 -0.2852 0.043 Uiso 0.824(6) 1 calc R U P A 1
C03 C 0.5952(2) 0.01044(16) -0.19929(15) 0.0379(8) Uani 0.824(6) 1 d . U P A 1
H03A H 0.6495 0.0343 -0.2060 0.045 Uiso 0.824(6) 1 calc R U P A 1
H03B H 0.6059 -0.0351 -0.2050 0.045 Uiso 0.824(6) 1 calc R U P A 1
C02A C 0.5710(12) 0.0501(7) -0.2385(7) 0.037(3) Uani 0.176(6) 1 d . U P A 2
H02C H 0.5587 0.0414 -0.2842 0.045 Uiso 0.176(6) 1 calc R U P A 2
H02D H 0.6305 0.0688 -0.2294 0.045 Uiso 0.176(6) 1 calc R U P A 2
C03A C 0.5566(13) -0.0072(8) -0.1976(7) 0.038(3) Uani 0.176(6) 1 d . U P A 2
H03C H 0.4974 -0.0261 -0.2081 0.046 Uiso 0.176(6) 1 calc R U P A 2
H03D H 0.6028 -0.0396 -0.2007 0.046 Uiso 0.176(6) 1 calc R U P A 2
C04 C 0.56446(16) 0.02417(10) -0.13484(10) 0.0312(5) Uani 1 1 d . . . . .
H04A H 0.5230 -0.0087 -0.1228 0.037 Uiso 0.824(6) 1 calc R U P A 1
H04B H 0.6153 0.0265 -0.1021 0.037 Uiso 0.824(6) 1 calc R U P A 1
H04C H 0.5360 -0.0018 -0.1039 0.037 Uiso 0.176(6) 1 calc R U P A 2
H04D H 0.6275 0.0300 -0.1193 0.037 Uiso 0.176(6) 1 calc R U P A 2
C05 C 0.09961(15) -0.18437(11) 0.54770(11) 0.0362(5) Uani 1 1 d . . . . .
H05A H 0.1609 -0.1910 0.5668 0.043 Uiso 1 1 calc R U . . .
H05B H 0.0988 -0.1476 0.5191 0.043 Uiso 1 1 calc R U . . .
C5 C 0.30312(14) 0.09352(10) -0.09583(10) 0.0295(5) Uani 1 1 d . . . . .
H5A H 0.3533 0.0766 -0.1160 0.044 Uiso 1 1 calc R U . . .
H5B H 0.2668 0.1197 -0.1261 0.044 Uiso 1 1 calc R U . . .
H5C H 0.2674 0.0587 -0.0820 0.044 Uiso 1 1 calc R U . . .
C06 C 0.06549(16) -0.24286(12) 0.51167(11) 0.0378(6) Uani 1 1 d . . . . .
H06A H 0.0723 -0.2388 0.4661 0.045 Uiso 1 1 calc R U . . .
H06B H 0.0971 -0.2811 0.5282 0.045 Uiso 1 1 calc R U . . .
C6 C 0.38700(14) 0.09098(10) 0.01095(10) 0.0288(5) Uani 1 1 d . . . . .
H6A H 0.4371 0.0712 -0.0071 0.043 Uiso 1 1 calc R U . . .
H6B H 0.3469 0.0583 0.0238 0.043 Uiso 1 1 calc R U . . .
H6C H 0.4088 0.1162 0.0478 0.043 Uiso 1 1 calc R U . . .
C07 C -0.03076(16) -0.24526(11) 0.52317(11) 0.0379(5) Uani 1 1 d . . . . .
H07A H -0.0670 -0.2175 0.4935 0.045 Uiso 1 1 calc R U . . .
H07B H -0.0541 -0.2887 0.5194 0.045 Uiso 1 1 calc R U . . .
C7 C 0.60430(13) 0.36900(9) 0.03701(9) 0.0221(4) Uani 1 1 d . . . . .
H7 H 0.6254 0.3280 0.0561 0.027 Uiso 1 1 calc R U . . .
C08 C -0.02803(15) -0.22150(10) 0.59001(10) 0.0321(5) Uani 1 1 d . . . . .
H08A H -0.0856 -0.2029 0.5979 0.038 Uiso 1 1 calc R U . . .
H08B H -0.0142 -0.2562 0.6204 0.038 Uiso 1 1 calc R U . . .
C8 C 0.58959(15) 0.41215(10) 0.09288(10) 0.0294(5) Uani 1 1 d . . . . .
H8A H 0.6452 0.4168 0.1199 0.044 Uiso 1 1 calc R U . . .
H8B H 0.5447 0.3936 0.1173 0.044 Uiso 1 1 calc R U . . .
H8C H 0.5695 0.4536 0.0770 0.044 Uiso 1 1 calc R U . . .
C9 C 0.68058(14) 0.39383(10) 0.00162(10) 0.0294(5) Uani 1 1 d . . . . .
H9A H 0.6645 0.4350 -0.0169 0.044 Uiso 1 1 calc R U . . .
H9B H 0.6920 0.3642 -0.0319 0.044 Uiso 1 1 calc R U . . .
H9C H 0.7339 0.3981 0.0312 0.044 Uiso 1 1 calc R U . . .
C10 C 0.48305(13) 0.40851(9) -0.03746(9) 0.0229(4) Uani 1 1 d . . . . .
H10 H 0.5153 0.4473 -0.0216 0.027 Uiso 1 1 calc R U . . .
C11 C 0.49004(15) 0.40377(10) -0.10860(10) 0.0307(5) Uani 1 1 d . . . . .
H11A H 0.4620 0.4406 -0.1298 0.046 Uiso 1 1 calc R U . . .
H11B H 0.4601 0.3654 -0.1251 0.046 Uiso 1 1 calc R U . . .
H11C H 0.5525 0.4022 -0.1165 0.046 Uiso 1 1 calc R U . . .
C12 C 0.38640(14) 0.41520(10) -0.02432(11) 0.0301(5) Uani 1 1 d . . . . .
H12A H 0.3543 0.3765 -0.0371 0.045 Uiso 1 1 calc R U . . .
H12B H 0.3596 0.4509 -0.0483 0.045 Uiso 1 1 calc R U . . .
H12C H 0.3833 0.4225 0.0209 0.045 Uiso 1 1 calc R U . . .
C13 C 0.67958(12) 0.20584(9) -0.05354(9) 0.0216(4) Uani 1 1 d . . . . .
H13 H 0.7183 0.2357 -0.0272 0.026 Uiso 1 1 calc R U . . .
C14 C 0.73833(14) 0.15446(11) -0.07807(11) 0.0339(5) Uani 1 1 d . . . . .
H14A H 0.7015 0.1244 -0.1038 0.051 Uiso 1 1 calc R U . . .
H14B H 0.7699 0.1324 -0.0423 0.051 Uiso 1 1 calc R U . . .
H14C H 0.7811 0.1738 -0.1038 0.051 Uiso 1 1 calc R U . . .
C15 C 0.63437(14) 0.24217(10) -0.10961(9) 0.0291(5) Uani 1 1 d . . . . .
H15A H 0.5981 0.2759 -0.0942 0.044 Uiso 1 1 calc R U . . .
H15B H 0.5967 0.2135 -0.1364 0.044 Uiso 1 1 calc R U . . .
H15C H 0.6793 0.2604 -0.1342 0.044 Uiso 1 1 calc R U . . .
C16 C 0.64189(13) 0.15366(9) 0.04513(9) 0.0210(4) Uani 1 1 d . . . . .
H16 H 0.5944 0.1627 0.0732 0.025 Uiso 1 1 calc R U . . .
C17 C 0.72607(13) 0.18175(10) 0.07956(9) 0.0272(4) Uani 1 1 d . . . . .
H17A H 0.7350 0.1646 0.1224 0.041 Uiso 1 1 calc R U . . .
H17B H 0.7202 0.2276 0.0816 0.041 Uiso 1 1 calc R U . . .
H17C H 0.7769 0.1710 0.0567 0.041 Uiso 1 1 calc R U . . .
C18 C 0.64838(14) 0.08145(9) 0.04355(11) 0.0294(5) Uani 1 1 d . . . . .
H18A H 0.6956 0.0690 0.0179 0.044 Uiso 1 1 calc R U . . .
H18B H 0.5921 0.0639 0.0251 0.044 Uiso 1 1 calc R U . . .
H18C H 0.6616 0.0654 0.0866 0.044 Uiso 1 1 calc R U . . .
C19 C 0.35985(15) 0.26637(12) 0.11660(12) 0.0372(6) Uani 1 1 d . . . . .
H19 H 0.3415 0.2694 0.0703 0.045 Uiso 1 1 calc R U . B 1
C20 C 0.3004(11) 0.2107(11) 0.1447(8) 0.040(3) Uani 0.45(5) 1 d . U P C 1
H20A H 0.3161 0.2068 0.1903 0.060 Uiso 0.45(5) 1 calc R U P C 1
H20B H 0.3119 0.1707 0.1241 0.060 Uiso 0.45(5) 1 calc R U P C 1
H20C H 0.2375 0.2212 0.1365 0.060 Uiso 0.45(5) 1 calc R U P C 1
C21 C 0.3413(15) 0.3345(13) 0.1473(12) 0.045(5) Uani 0.45(5) 1 d . U P C 1
H21A H 0.3409 0.3301 0.1931 0.067 Uiso 0.45(5) 1 calc R U P C 1
H21B H 0.2838 0.3504 0.1292 0.067 Uiso 0.45(5) 1 calc R U P C 1
H21C H 0.3878 0.3640 0.1381 0.067 Uiso 0.45(5) 1 calc R U P C 1
C20A C 0.2843(14) 0.2248(9) 0.1257(15) 0.059(4) Uani 0.55(5) 1 d . U P C 2
H20D H 0.2836 0.2154 0.1707 0.089 Uiso 0.55(5) 1 calc R U P C 2
H20E H 0.2901 0.1855 0.1023 0.089 Uiso 0.55(5) 1 calc R U P C 2
H20F H 0.2291 0.2458 0.1101 0.089 Uiso 0.55(5) 1 calc R U P C 2
C21A C 0.3442(10) 0.3266(11) 0.1472(8) 0.032(3) Uani 0.55(5) 1 d . U P C 2
H21D H 0.3572 0.3222 0.1930 0.048 Uiso 0.55(5) 1 calc R U P C 2
H21E H 0.2823 0.3390 0.1374 0.048 Uiso 0.55(5) 1 calc R U P C 2
H21F H 0.3827 0.3589 0.1317 0.048 Uiso 0.55(5) 1 calc R U P C 2
C22 C 0.4890(2) 0.23403(12) 0.18883(11) 0.0432(6) Uani 1 1 d . . . . .
H22 H 0.4515 0.2558 0.2183 0.052 Uiso 1 1 calc R U . D 1
C23 C 0.5001(6) 0.1663(3) 0.2088(3) 0.0557(17) Uani 0.714(15) 1 d . . P E 1
H23A H 0.5386 0.1448 0.1813 0.083 Uiso 0.714(15) 1 calc R U P E 1
H23B H 0.4422 0.1456 0.2054 0.083 Uiso 0.714(15) 1 calc R U P E 1
H23C H 0.5267 0.1643 0.2526 0.083 Uiso 0.714(15) 1 calc R U P E 1
C24 C 0.5769(8) 0.2578(5) 0.1994(5) 0.055(3) Uani 0.714(15) 1 d . . P E 1
H24A H 0.6148 0.2358 0.1718 0.083 Uiso 0.714(15) 1 calc R U P E 1
H24B H 0.5995 0.2508 0.2436 0.083 Uiso 0.714(15) 1 calc R U P E 1
H24C H 0.5769 0.3030 0.1902 0.083 Uiso 0.714(15) 1 calc R U P E 1
C23A C 0.4589(14) 0.1572(8) 0.1971(8) 0.0557(17) Uani 0.286(15) 1 d . . P E 2
H23D H 0.4896 0.1308 0.1685 0.083 Uiso 0.286(15) 1 calc R U P E 2
H23E H 0.3948 0.1531 0.1868 0.083 Uiso 0.286(15) 1 calc R U P E 2
H23F H 0.4748 0.1437 0.2407 0.083 Uiso 0.286(15) 1 calc R U P E 2
C24A C 0.5924(18) 0.2655(10) 0.1982(14) 0.026(4) Uani 0.286(15) 1 d . . P E 2
H24D H 0.6186 0.2582 0.2415 0.039 Uiso 0.286(15) 1 calc R U P E 2
H24E H 0.5890 0.3109 0.1900 0.039 Uiso 0.286(15) 1 calc R U P E 2
H24F H 0.6292 0.2456 0.1685 0.039 Uiso 0.286(15) 1 calc R U P E 2
C50 C 0.05197(13) 0.01462(9) 0.88102(8) 0.0202(4) Uani 1 1 d . . . . .
H50 H 0.0884 0.0258 0.8460 0.024 Uiso 1 1 calc R U . . .
C51 C 0.10971(14) -0.03015(10) 0.92436(9) 0.0259(4) Uani 1 1 d . . . . .
H51A H 0.0767 -0.0438 0.9593 0.039 Uiso 1 1 calc R U . . .
H51B H 0.1636 -0.0082 0.9412 0.039 Uiso 1 1 calc R U . . .
H51C H 0.1255 -0.0670 0.9002 0.039 Uiso 1 1 calc R U . . .
C52 C 0.03716(15) 0.07686(9) 0.91544(9) 0.0280(5) Uani 1 1 d . . . . .
H52A H 0.0036 0.0687 0.9516 0.042 Uiso 1 1 calc R U . . .
H52B H 0.0040 0.1061 0.8864 0.042 Uiso 1 1 calc R U . . .
H52C H 0.0945 0.0955 0.9303 0.042 Uiso 1 1 calc R U . . .
C53 C -0.08817(13) -0.03694(9) 0.89579(9) 0.0219(4) Uani 1 1 d . . . . .
H53 H -0.0697 -0.0167 0.9374 0.026 Uiso 1 1 calc R U . . .
C54 C -0.18293(14) -0.01721(13) 0.87585(11) 0.0386(6) Uani 1 1 d . . . . .
H54A H -0.2212 -0.0315 0.9075 0.058 Uiso 1 1 calc R U . . .
H54B H -0.2026 -0.0362 0.8349 0.058 Uiso 1 1 calc R U . . .
H54C H -0.1860 0.0288 0.8723 0.058 Uiso 1 1 calc R U . . .
C55 C -0.08455(16) -0.10866(10) 0.90552(10) 0.0321(5) Uani 1 1 d . . . . .
H55A H -0.1039 -0.1298 0.8656 0.048 Uiso 1 1 calc R U . . .
H55B H -0.1236 -0.1206 0.9375 0.048 Uiso 1 1 calc R U . . .
H55C H -0.0238 -0.1213 0.9196 0.048 Uiso 1 1 calc R U . . .
C56 C -0.17290(13) -0.09005(9) 0.67051(9) 0.0220(4) Uani 1 1 d . . . . .
H56 H -0.1968 -0.1155 0.6331 0.026 Uiso 1 1 calc R U . . .
C57 C -0.14584(15) -0.13567(10) 0.72385(10) 0.0299(5) Uani 1 1 d . . . . .
H57A H -0.1042 -0.1666 0.7097 0.045 Uiso 1 1 calc R U . . .
H57B H -0.1983 -0.1575 0.7361 0.045 Uiso 1 1 calc R U . . .
H57C H -0.1176 -0.1124 0.7601 0.045 Uiso 1 1 calc R U . . .
C58 C -0.24735(13) -0.04752(11) 0.68870(11) 0.0311(5) Uani 1 1 d . . . . .
H58A H -0.2975 -0.0735 0.6986 0.047 Uiso 1 1 calc R U . . .
H58B H -0.2662 -0.0194 0.6534 0.047 Uiso 1 1 calc R U . . .
H58C H -0.2262 -0.0224 0.7257 0.047 Uiso 1 1 calc R U . . .
C59 C -0.11499(13) -0.02282(9) 0.59189(9) 0.0227(4) Uani 1 1 d . . . . .
H59 H -0.1683 0.0042 0.5949 0.027 Uiso 1 1 calc R U . . .
C60 C -0.03771(14) 0.01996(9) 0.57987(9) 0.0272(4) Uani 1 1 d . . . . .
H60A H -0.0274 0.0503 0.6145 0.041 Uiso 1 1 calc R U . . .
H60B H -0.0516 0.0427 0.5401 0.041 Uiso 1 1 calc R U . . .
H60C H 0.0155 -0.0056 0.5773 0.041 Uiso 1 1 calc R U . . .
C61 C -0.13385(15) -0.06726(11) 0.53519(9) 0.0313(5) Uani 1 1 d . . . . .
H61A H -0.1833 -0.0951 0.5424 0.047 Uiso 1 1 calc R U . . .
H61B H -0.0812 -0.0927 0.5301 0.047 Uiso 1 1 calc R U . . .
H61C H -0.1491 -0.0424 0.4969 0.047 Uiso 1 1 calc R U . . .
C62 C -0.11697(13) 0.12460(9) 0.71915(10) 0.0242(4) Uani 1 1 d . . . . .
H62 H -0.1458 0.0823 0.7193 0.029 Uiso 1 1 calc R U . . .
C63 C -0.15580(14) 0.15679(10) 0.65773(10) 0.0313(5) Uani 1 1 d . . . . .
H63A H -0.2203 0.1592 0.6571 0.047 Uiso 1 1 calc R U . . .
H63B H -0.1404 0.1323 0.6214 0.047 Uiso 1 1 calc R U . . .
H63C H -0.1314 0.1994 0.6556 0.047 Uiso 1 1 calc R U . . .
C64 C -0.14776(16) 0.16002(12) 0.77556(11) 0.0402(6) Uani 1 1 d . . . . .
H64A H -0.1281 0.1374 0.8146 0.060 Uiso 1 1 calc R U . . .
H64B H -0.2124 0.1628 0.7710 0.060 Uiso 1 1 calc R U . . .
H64C H -0.1225 0.2025 0.7773 0.060 Uiso 1 1 calc R U . . .
C65 C 0.03269(13) 0.16829(9) 0.71978(10) 0.0268(4) Uani 1 1 d . . . . .
H65 H -0.0028 0.2059 0.7300 0.032 Uiso 1 1 calc R U . . .
C66 C 0.11400(15) 0.16490(10) 0.76762(11) 0.0344(5) Uani 1 1 d . . . . .
H66A H 0.0954 0.1631 0.8104 0.052 Uiso 1 1 calc R U . . .
H66B H 0.1507 0.2024 0.7635 0.052 Uiso 1 1 calc R U . . .
H66C H 0.1482 0.1271 0.7597 0.052 Uiso 1 1 calc R U . . .
C67 C 0.06270(17) 0.17775(13) 0.65374(12) 0.0480(7) Uani 1 1 d . . . . .
H67A H 0.1014 0.1429 0.6440 0.072 Uiso 1 1 calc R U . . .
H67B H 0.0950 0.2176 0.6525 0.072 Uiso 1 1 calc R U . . .
H67C H 0.0109 0.1788 0.6225 0.072 Uiso 1 1 calc R U . . .
C68 C 0.17291(12) -0.01059(9) 0.69410(9) 0.0214(4) Uani 1 1 d . . . . .
H68 H 0.1339 0.0271 0.6862 0.026 Uiso 1 1 calc R U . . .
C69 C 0.21074(15) -0.02355(11) 0.63087(10) 0.0309(5) Uani 1 1 d . . . . .
H69A H 0.2558 -0.0566 0.6367 0.046 Uiso 1 1 calc R U . . .
H69B H 0.2375 0.0150 0.6161 0.046 Uiso 1 1 calc R U . . .
H69C H 0.1631 -0.0373 0.5996 0.046 Uiso 1 1 calc R U . . .
C70 C 0.24796(13) 0.01127(10) 0.74302(10) 0.0291(4) Uani 1 1 d . . . . .
H70A H 0.2238 0.0209 0.7829 0.044 Uiso 1 1 calc R U . . .
H70B H 0.2757 0.0491 0.7274 0.044 Uiso 1 1 calc R U . . .
H70C H 0.2922 -0.0222 0.7498 0.044 Uiso 1 1 calc R U . . .
C71 C 0.15986(13) -0.10963(9) 0.75524(9) 0.0205(4) Uani 1 1 d . . . . .
H71 H 0.1937 -0.0890 0.7923 0.025 Uiso 1 1 calc R U . . .
C72 C 0.22428(14) -0.15118(10) 0.72232(10) 0.0294(5) Uani 1 1 d . . . . .
H72A H 0.2453 -0.1856 0.7505 0.044 Uiso 1 1 calc R U . . .
H72B H 0.2747 -0.1257 0.7120 0.044 Uiso 1 1 calc R U . . .
H72C H 0.1939 -0.1686 0.6835 0.044 Uiso 1 1 calc R U . . .
C73 C 0.08962(14) -0.15174(9) 0.77968(10) 0.0260(4) Uani 1 1 d . . . . .
H73A H 0.0481 -0.1259 0.8009 0.039 Uiso 1 1 calc R U . . .
H73B H 0.1180 -0.1823 0.8096 0.039 Uiso 1 1 calc R U . . .
H73C H 0.0576 -0.1741 0.7442 0.039 Uiso 1 1 calc R U . . .
N1 N 0.39620(10) 0.18533(7) -0.05278(7) 0.0165(3) Uani 1 1 d . . . . .
N2 N 0.52364(10) 0.35442(7) -0.00315(7) 0.0191(3) Uani 1 1 d . . . . .
N3 N 0.61093(10) 0.18284(7) -0.01550(7) 0.0161(3) Uani 1 1 d . . . . .
N4 N 0.45097(12) 0.24524(8) 0.12395(8) 0.0270(4) Uani 1 1 d . . . . .
N5 N -0.02868(10) -0.01422(7) 0.85049(7) 0.0181(3) Uani 1 1 d . . . . .
N6 N -0.09515(10) -0.05564(7) 0.65273(7) 0.0172(3) Uani 1 1 d . . . . .
N7 N -0.02211(10) 0.11250(7) 0.72430(7) 0.0187(3) Uani 1 1 d . . . . .
N8 N 0.11512(10) -0.06004(7) 0.71559(7) 0.0173(3) Uani 1 1 d . . . . .
O1 O 0.52078(9) 0.08438(6) -0.14300(6) 0.0231(3) Uani 1 1 d . . . . .
O2 O 0.04079(9) -0.17431(6) 0.59618(6) 0.0241(3) Uani 1 1 d . . . . .
Li1 Li 0.5112(2) 0.14393(15) -0.07616(15) 0.0213(7) Uani 1 1 d . . . . .
Li3 Li 0.0251(2) -0.10226(16) 0.64877(15) 0.0235(7) Uani 1 1 d . . . . .
La1 La 0.49334(2) 0.24966(2) 0.02093(2) 0.01393(3) Uani 1 1 d . . . . .
La2 La -0.01222(2) 0.00306(2) 0.74327(2) 0.01437(3) Uani 1 1 d . . . . .


_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
C1 N1 1.468(2) . ?
C1 C3 1.526(3) . ?
C1 C2 1.532(3) . ?
C1 La1 3.0342(19) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.468(2) . ?
C4 C6 1.529(3) . ?
C4 C5 1.536(3) . ?
C4 H4 1.0000 . ?
C01 O1 1.449(2) . ?
C01 C02 1.513(3) . ?
C01 C02A 1.680(14) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
C01 H01C 0.9900 . ?
C01 H01D 0.9900 . ?
C02 C03 1.512(5) . ?
C02 H02A 0.9900 . ?
C02 H02B 0.9900 . ?
C03 C04 1.521(4) . ?
C03 H03A 0.9900 . ?
C03 H03B 0.9900 . ?
C02A C03A 1.52(2) . ?
C02A H02C 0.9900 . ?
C02A H02D 0.9900 . ?
C03A C04 1.488(16) . ?
C03A H03C 0.9900 . ?
C03A H03D 0.9900 . ?
C04 O1 1.443(2) . ?
C04 H04A 0.9900 . ?
C04 H04B 0.9900 . ?
C04 H04C 0.9900 . ?
C04 H04D 0.9900 . ?
C05 O2 1.446(2) . ?
C05 C06 1.524(3) . ?
C05 H05A 0.9900 . ?
C05 H05B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C06 C07 1.508(3) . ?
C06 H06A 0.9900 . ?
C06 H06B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C07 C08 1.506(3) . ?
C07 H07A 0.9900 . ?
C07 H07B 0.9900 . ?
C7 N2 1.457(2) . ?
C7 C8 1.535(3) . ?
C7 C9 1.537(3) . ?
C7 La1 3.0447(19) . ?
C7 H7 1.0000 . ?
C08 O2 1.445(2) . ?
C08 H08A 0.9900 . ?
C08 H08B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N2 1.465(2) . ?
C10 C12 1.529(3) . ?
C10 C11 1.532(3) . ?
C10 H10 1.0000 . ?
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 N3 1.466(2) . ?
C13 C15 1.527(3) . ?
C13 C14 1.534(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.467(2) . ?
C16 C17 1.532(3) . ?
C16 C18 1.537(3) . ?
C16 La1 3.0481(19) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N4 1.450(3) . ?
C19 C21A 1.47(2) . ?
C19 C20A 1.476(14) . ?
C19 C21 1.62(3) . ?
C19 C20 1.637(18) . ?
C19 La1 3.034(2) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 C24 1.426(12) . ?
C22 N4 1.463(3) . ?
C22 C23 1.505(6) . ?
C22 C24A 1.70(2) . ?
C22 C23A 1.708(16) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C50 N5 1.464(2) . ?
C50 C51 1.538(3) . ?
C50 C52 1.538(3) . ?
C50 La2 3.0083(18) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N5 1.467(2) . ?
C53 C54 1.520(3) . ?
C53 C55 1.537(3) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N6 1.470(2) . ?
C56 C57 1.518(3) . ?
C56 C58 1.527(3) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 N6 1.476(2) . ?
C59 C60 1.526(3) . ?
C59 C61 1.537(3) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 N7 1.458(2) . ?
C62 C64 1.529(3) . ?
C62 C63 1.541(3) . ?
C62 La2 3.0494(19) . ?
C62 H62 1.0000 . ?
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 N7 1.457(2) . ?
C65 C66 1.524(3) . ?
C65 C67 1.533(3) . ?
C65 H65 1.0000 . ?
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 N8 1.471(2) . ?
C68 C70 1.539(3) . ?
C68 C69 1.540(3) . ?
C68 La2 3.1108(19) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N8 1.473(2) . ?
C71 C73 1.523(3) . ?
C71 C72 1.537(3) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
N1 Li1 2.061(4) . ?
N1 La1 2.4605(15) . ?
N2 La1 2.3389(15) . ?
N3 Li1 2.065(3) . ?
N3 La1 2.4661(15) . ?
N4 La1 2.3476(16) . ?
N5 La2 2.3495(15) . ?
N6 Li3 2.088(4) . ?
N6 La2 2.5260(15) . ?
N7 La2 2.3611(15) . ?
N8 Li3 2.078(4) . ?
N8 La2 2.4725(15) . ?
O1 Li1 1.920(3) . ?
O2 Li3 1.924(3) . ?
Li1 La1 3.082(3) . ?
Li3 La2 3.098(3) . ?

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
N1 C1 C3 115.36(16) . . ?
N1 C1 C2 115.44(16) . . ?
C3 C1 C2 110.10(16) . . ?
N1 C1 La1 53.43(8) . . ?
C3 C1 La1 131.39(13) . . ?
C2 C1 La1 116.88(13) . . ?
N1 C1 H1 104.9 . . ?
C3 C1 H1 104.9 . . ?
C2 C1 H1 104.9 . . ?
La1 C1 H1 52.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C6 108.44(15) . . ?
N1 C4 C5 114.59(16) . . ?
C6 C4 C5 109.03(16) . . ?
N1 C4 H4 108.2 . . ?
C6 C4 H4 108.2 . . ?
C5 C4 H4 108.2 . . ?
O1 C01 C02 106.40(19) . . ?
O1 C01 C02A 97.4(5) . . ?
O1 C01 H01A 110.4 . . ?
C02 C01 H01A 110.4 . . ?
O1 C01 H01B 110.4 . . ?
C02 C01 H01B 110.4 . . ?
H01A C01 H01B 108.6 . . ?
O1 C01 H01C 112.3 . . ?
C02A C01 H01C 112.3 . . ?
O1 C01 H01D 112.3 . . ?
C02A C01 H01D 112.3 . . ?
H01C C01 H01D 109.9 . . ?
C03 C02 C01 102.0(2) . . ?
C03 C02 H02A 111.4 . . ?
C01 C02 H02A 111.4 . . ?
C03 C02 H02B 111.4 . . ?
C01 C02 H02B 111.4 . . ?
H02A C02 H02B 109.2 . . ?
C02 C03 C04 101.0(2) . . ?
C02 C03 H03A 111.6 . . ?
C04 C03 H03A 111.6 . . ?
C02 C03 H03B 111.6 . . ?
C04 C03 H03B 111.6 . . ?
H03A C03 H03B 109.4 . . ?
C03A C02A C01 94.0(11) . . ?
C03A C02A H02C 112.9 . . ?
C01 C02A H02C 112.9 . . ?
C03A C02A H02D 112.9 . . ?
C01 C02A H02D 112.9 . . ?
H02C C02A H02D 110.3 . . ?
C04 C03A C02A 98.8(12) . . ?
C04 C03A H03C 112.0 . . ?
C02A C03A H03C 112.0 . . ?
C04 C03A H03D 112.0 . . ?
C02A C03A H03D 112.0 . . ?
H03C C03A H03D 109.7 . . ?
O1 C04 C03A 107.0(6) . . ?
O1 C04 C03 103.88(19) . . ?
O1 C04 H04A 111.0 . . ?
C03 C04 H04A 111.0 . . ?
O1 C04 H04B 111.0 . . ?
C03 C04 H04B 111.0 . . ?
H04A C04 H04B 109.0 . . ?
O1 C04 H04C 110.3 . . ?
C03A C04 H04C 110.3 . . ?
O1 C04 H04D 110.3 . . ?
C03A C04 H04D 110.3 . . ?
H04C C04 H04D 108.6 . . ?
O2 C05 C06 106.02(18) . . ?
O2 C05 H05A 110.5 . . ?
C06 C05 H05A 110.5 . . ?
O2 C05 H05B 110.5 . . ?
C06 C05 H05B 110.5 . . ?
H05A C05 H05B 108.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C07 C06 C05 103.51(17) . . ?
C07 C06 H06A 111.1 . . ?
C05 C06 H06A 111.1 . . ?
C07 C06 H06B 111.1 . . ?
C05 C06 H06B 111.1 . . ?
H06A C06 H06B 109.0 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C08 C07 C06 101.82(18) . . ?
C08 C07 H07A 111.4 . . ?
C06 C07 H07A 111.4 . . ?
C08 C07 H07B 111.4 . . ?
C06 C07 H07B 111.4 . . ?
H07A C07 H07B 109.3 . . ?
N2 C7 C8 113.78(16) . . ?
N2 C7 C9 114.65(16) . . ?
C8 C7 C9 110.45(16) . . ?
N2 C7 La1 48.12(8) . . ?
C8 C7 La1 117.56(13) . . ?
C9 C7 La1 131.82(13) . . ?
N2 C7 H7 105.7 . . ?
C8 C7 H7 105.7 . . ?
C9 C7 H7 105.7 . . ?
La1 C7 H7 58.2 . . ?
O2 C08 C07 105.71(17) . . ?
O2 C08 H08A 110.6 . . ?
C07 C08 H08A 110.6 . . ?
O2 C08 H08B 110.6 . . ?
C07 C08 H08B 110.6 . . ?
H08A C08 H08B 108.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C12 110.30(16) . . ?
N2 C10 C11 112.01(16) . . ?
C12 C10 C11 110.38(17) . . ?
N2 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C15 108.07(15) . . ?
N3 C13 C14 114.90(17) . . ?
C15 C13 C14 109.00(17) . . ?
N3 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 115.93(16) . . ?
N3 C16 C18 114.71(16) . . ?
C17 C16 C18 110.28(16) . . ?
N3 C16 La1 53.17(8) . . ?
C17 C16 La1 112.98(12) . . ?
C18 C16 La1 135.36(13) . . ?
N3 C16 H16 104.9 . . ?
C17 C16 H16 104.9 . . ?
C18 C16 H16 104.9 . . ?
La1 C16 H16 53.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C21A 114.6(6) . . ?
N4 C19 C20A 123.2(11) . . ?
C21A C19 C20A 107.6(8) . . ?
N4 C19 C21 115.8(9) . . ?
N4 C19 C20 107.0(8) . . ?
C21 C19 C20 111.9(11) . . ?
N4 C19 La1 48.81(9) . . ?
C21A C19 La1 123.3(5) . . ?
C20A C19 La1 126.7(7) . . ?
C21 C19 La1 121.9(8) . . ?
C20 C19 La1 126.2(7) . . ?
N4 C19 H19 107.3 . . ?
C21 C19 H19 107.3 . . ?
C20 C19 H19 107.3 . . ?
La1 C19 H19 59.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C24 C22 N4 111.6(5) . . ?
C24 C22 C23 102.5(7) . . ?
N4 C22 C23 116.4(3) . . ?
N4 C22 C24A 108.7(9) . . ?
N4 C22 C23A 99.7(6) . . ?
C24A C22 C23A 128.1(11) . . ?
C24 C22 H22 108.7 . . ?
N4 C22 H22 108.7 . . ?
C23 C22 H22 108.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23A H23D 109.5 . . ?
C22 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22 C24A H24D 109.5 . . ?
C22 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
N5 C50 C51 114.29(16) . . ?
N5 C50 C52 114.54(16) . . ?
C51 C50 C52 110.28(16) . . ?
N5 C50 La2 49.91(8) . . ?
C51 C50 La2 130.22(13) . . ?
C52 C50 La2 119.06(12) . . ?
N5 C50 H50 105.6 . . ?
C51 C50 H50 105.6 . . ?
C52 C50 H50 105.6 . . ?
La2 C50 H50 56.1 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C53 C54 110.74(16) . . ?
N5 C53 C55 113.47(16) . . ?
C54 C53 C55 109.33(18) . . ?
N5 C53 H53 107.7 . . ?
C54 C53 H53 107.7 . . ?
C55 C53 H53 107.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C56 C57 110.13(16) . . ?
N6 C56 C58 113.94(16) . . ?
C57 C56 C58 109.92(17) . . ?
N6 C56 H56 107.5 . . ?
C57 C56 H56 107.5 . . ?
C58 C56 H56 107.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N6 C59 C60 109.51(16) . . ?
N6 C59 C61 113.94(16) . . ?
C60 C59 C61 108.73(16) . . ?
N6 C59 H59 108.2 . . ?
C60 C59 H59 108.2 . . ?
C61 C59 H59 108.2 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N7 C62 C64 113.84(18) . . ?
N7 C62 C63 115.82(17) . . ?
C64 C62 C63 109.10(17) . . ?
N7 C62 La2 48.86(8) . . ?
C64 C62 La2 118.63(13) . . ?
C63 C62 La2 131.95(13) . . ?
N7 C62 H62 105.7 . . ?
C64 C62 H62 105.7 . . ?
C63 C62 H62 105.7 . . ?
La2 C62 H62 57.3 . . ?
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 . . ?
N7 C65 C66 110.42(16) . . ?
N7 C65 C67 112.99(18) . . ?
C66 C65 C67 108.92(18) . . ?
N7 C65 H65 108.1 . . ?
C66 C65 H65 108.1 . . ?
C67 C65 H65 108.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N8 C68 C70 115.51(16) . . ?
N8 C68 C69 115.47(16) . . ?
C70 C68 C69 109.27(16) . . ?
N8 C68 La2 51.26(8) . . ?
C70 C68 La2 112.28(12) . . ?
C69 C68 La2 137.62(13) . . ?
N8 C68 H68 105.1 . . ?
C70 C68 H68 105.1 . . ?
C69 C68 H68 105.1 . . ?
La2 C68 H68 56.0 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N8 C71 C73 108.42(15) . . ?
N8 C71 C72 115.33(16) . . ?
C73 C71 C72 108.55(16) . . ?
N8 C71 H71 108.1 . . ?
C73 C71 H71 108.1 . . ?
C72 C71 H71 108.1 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C4 N1 C1 115.98(14) . . ?
C4 N1 Li1 106.18(14) . . ?
C1 N1 Li1 120.60(15) . . ?
C4 N1 La1 128.57(11) . . ?
C1 N1 La1 97.93(10) . . ?
Li1 N1 La1 85.46(10) . . ?
C7 N2 C10 114.51(15) . . ?
C7 N2 La1 104.23(11) . . ?
C10 N2 La1 140.61(12) . . ?
C13 N3 C16 116.27(15) . . ?
C13 N3 Li1 107.84(14) . . ?
C16 N3 Li1 122.25(15) . . ?
C13 N3 La1 124.00(11) . . ?
C16 N3 La1 98.40(10) . . ?
Li1 N3 La1 85.24(10) . . ?
C19 N4 C22 115.89(18) . . ?
C19 N4 La1 103.50(13) . . ?
C22 N4 La1 140.29(15) . . ?
C50 N5 C53 112.90(14) . . ?
C50 N5 La2 101.62(10) . . ?
C53 N5 La2 145.23(12) . . ?
C56 N6 C59 111.14(15) . . ?
C56 N6 Li3 120.25(15) . . ?
C59 N6 Li3 107.02(14) . . ?
C56 N6 La2 113.72(11) . . ?
C59 N6 La2 118.71(11) . . ?
Li3 N6 La2 83.77(10) . . ?
C65 N7 C62 114.80(15) . . ?
C65 N7 La2 141.67(12) . . ?
C62 N7 La2 103.43(11) . . ?
C68 N8 C71 115.62(15) . . ?
C68 N8 Li3 117.94(15) . . ?
C71 N8 Li3 108.64(15) . . ?
C68 N8 La2 101.11(10) . . ?
C71 N8 La2 125.36(11) . . ?
Li3 N8 La2 85.34(11) . . ?
C04 O1 C01 108.66(15) . . ?
C04 O1 Li1 124.18(15) . . ?
C01 O1 Li1 127.07(15) . . ?
C08 O2 C05 108.99(15) . . ?
C08 O2 Li3 118.31(15) . . ?
C05 O2 Li3 130.78(16) . . ?
O1 Li1 N1 126.00(17) . . ?
O1 Li1 N3 128.53(18) . . ?
N1 Li1 N3 105.43(15) . . ?
O1 Li1 La1 174.32(16) . . ?
N1 Li1 La1 52.73(8) . . ?
N3 Li1 La1 52.88(8) . . ?
O2 Li3 N8 129.09(18) . . ?
O2 Li3 N6 124.01(18) . . ?
N8 Li3 N6 106.74(15) . . ?
O2 Li3 La2 173.16(17) . . ?
N8 Li3 La2 52.71(8) . . ?
N6 Li3 La2 54.16(8) . . ?
N2 La1 N4 108.71(6) . . ?
N2 La1 N1 120.47(5) . . ?
N4 La1 N1 111.79(6) . . ?
N2 La1 N3 108.30(5) . . ?
N4 La1 N3 123.00(5) . . ?
N1 La1 N3 83.57(5) . . ?
N2 La1 C19 101.24(6) . . ?
N4 La1 C19 27.69(6) . . ?
N1 La1 C19 95.40(6) . . ?
N3 La1 C19 146.27(6) . . ?
N2 La1 C1 92.82(5) . . ?
N4 La1 C1 119.92(6) . . ?
N1 La1 C1 28.64(5) . . ?
N3 La1 C1 99.71(5) . . ?
C19 La1 C1 94.65(6) . . ?
N2 La1 C7 27.64(5) . . ?
N4 La1 C7 97.35(6) . . ?
N1 La1 C7 145.58(5) . . ?
N3 La1 C7 95.95(5) . . ?
C19 La1 C7 103.11(6) . . ?
C1 La1 C7 119.78(5) . . ?
N2 La1 C16 120.97(5) . . ?
N4 La1 C16 94.70(6) . . ?
N1 La1 C16 97.16(5) . . ?
N3 La1 C16 28.43(5) . . ?
C19 La1 C16 119.87(6) . . ?
C1 La1 C16 121.17(5) . . ?
C7 La1 C16 98.32(5) . . ?
N2 La1 Li1 120.91(7) . . ?
N4 La1 Li1 130.38(7) . . ?
N1 La1 Li1 41.81(7) . . ?
N3 La1 Li1 41.88(7) . . ?
C19 La1 Li1 130.12(7) . . ?
C1 La1 Li1 60.46(7) . . ?
C7 La1 Li1 126.68(7) . . ?
C16 La1 Li1 60.88(7) . . ?
N5 La2 N7 107.99(5) . . ?
N5 La2 N8 107.91(5) . . ?
N7 La2 N8 122.06(5) . . ?
N5 La2 N6 124.86(5) . . ?
N7 La2 N6 109.67(5) . . ?
N8 La2 N6 83.93(5) . . ?
N5 La2 C50 28.47(5) . . ?
N7 La2 C50 95.48(5) . . ?
N8 La2 C50 95.16(5) . . ?
N6 La2 C50 150.91(5) . . ?
N5 La2 C62 101.08(5) . . ?
N7 La2 C62 27.71(5) . . ?
N8 La2 C62 145.74(5) . . ?
N6 La2 C62 94.36(5) . . ?
C50 La2 C62 102.07(5) . . ?
N5 La2 Li3 124.20(7) . . ?
N7 La2 Li3 127.75(7) . . ?
N8 La2 Li3 41.95(7) . . ?
N6 La2 Li3 42.07(7) . . ?
C50 La2 Li3 129.01(7) . . ?
C62 La2 Li3 128.87(7) . . ?
N5 La2 C68 119.90(5) . . ?
N7 La2 C68 94.51(5) . . ?
N8 La2 C68 27.64(5) . . ?
N6 La2 C68 95.59(5) . . ?
C50 La2 C68 96.78(5) . . ?
C62 La2 C68 119.78(5) . . ?
Li3 La2 C68 58.98(7) . . ?

_refine_diff_density_max         0.838
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.068

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_mo_ts164_0m
_database_code_depnum_ccdc_archive 'CCDC 1471684'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H64 Li N4 O Sc'
_chemical_formula_weight         524.73

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.9737(3)
_cell_length_b                   21.2886(4)
_cell_length_c                   20.7196(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.3560(10)
_cell_angle_gamma                90
_cell_volume                     6599.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9864
_cell_measurement_theta_min      4.96
_cell_measurement_theta_max      56.54

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.247
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9390
_exptl_absorpt_correction_T_max  0.9530
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'SMART APEX II DUO'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64606
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.361
_diffrn_reflns_theta_max         28.305
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16355
_reflns_number_gt                11897
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       COSMO
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16355
_refine_ls_number_parameters     678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C01 C 0.49092(12) 0.10388(7) -0.18743(7) 0.0307(4) Uani 1 1 d . . . . .
H01A H 0.5143 0.1430 -0.2062 0.037 Uiso 1 1 calc R U . . .
H01B H 0.4248 0.1047 -0.1914 0.037 Uiso 1 1 calc R U . . .
C02 C 0.52685(13) 0.04744(7) -0.22123(8) 0.0389(4) Uani 1 1 d . . . . .
H02A H 0.5888 0.0546 -0.2344 0.047 Uiso 0.903(5) 1 calc R U P A 1
H02B H 0.4888 0.0362 -0.2597 0.047 Uiso 0.903(5) 1 calc R U P A 1
H02C H 0.4774 0.0228 -0.2418 0.047 Uiso 0.097(5) 1 calc R U P A 2
H02D H 0.5679 0.0605 -0.2550 0.047 Uiso 0.097(5) 1 calc R U P A 2
C03 C 0.5233(2) -0.00241(9) -0.16977(9) 0.0341(6) Uani 0.903(5) 1 d . . P A 1
H03A H 0.5671 -0.0363 -0.1771 0.041 Uiso 0.903(5) 1 calc R U P A 1
H03B H 0.4628 -0.0210 -0.1683 0.041 Uiso 0.903(5) 1 calc R U P A 1
C03A C 0.574(2) 0.0109(9) -0.1727(9) 0.0341(6) Uani 0.097(5) 1 d . . P A 2
H03C H 0.6388 0.0155 -0.1767 0.041 Uiso 0.097(5) 1 calc R U P A 2
H03D H 0.5580 -0.0341 -0.1779 0.041 Uiso 0.097(5) 1 calc R U P A 2
C04 C 0.54730(11) 0.03349(6) -0.10823(7) 0.0267(3) Uani 1 1 d . . . . .
H04A H 0.5150 0.0161 -0.0715 0.032 Uiso 0.903(5) 1 calc R U P A 1
H04B H 0.6123 0.0309 -0.0979 0.032 Uiso 0.903(5) 1 calc R U P A 1
H04C H 0.4970 0.0086 -0.0922 0.032 Uiso 0.097(5) 1 calc R U P A 2
H04D H 0.5982 0.0313 -0.0763 0.032 Uiso 0.097(5) 1 calc R U P A 2
C05 C 0.07490(14) -0.15890(8) 0.53975(9) 0.0500(6) Uani 1 1 d . . . . .
H05A H 0.1382 -0.1482 0.5500 0.060 Uiso 1 1 calc R U . . .
H05B H 0.0490 -0.1262 0.5106 0.060 Uiso 1 1 calc R U . . .
C06 C 0.06839(11) -0.22129(8) 0.50843(8) 0.0353(4) Uani 1 1 d . . . . .
H06A H 0.1195 -0.2483 0.5222 0.042 Uiso 1 1 calc R U . . .
H06B H 0.0667 -0.2173 0.4608 0.042 Uiso 1 1 calc R U . . .
C07 C -0.01708(13) -0.24727(8) 0.53102(8) 0.0419(5) Uani 1 1 d . . . . .
H07A H -0.0165 -0.2938 0.5307 0.050 Uiso 1 1 calc R U . . .
H07B H -0.0687 -0.2321 0.5039 0.050 Uiso 1 1 calc R U . . .
C08 C -0.01995(11) -0.22208(7) 0.59911(7) 0.0268(3) Uani 1 1 d . . . . .
H08A H -0.0825 -0.2165 0.6117 0.032 Uiso 1 1 calc R U . . .
H08B H 0.0106 -0.2512 0.6300 0.032 Uiso 1 1 calc R U . . .
C1 C 0.36159(9) 0.25406(6) -0.06064(7) 0.0184(3) Uani 1 1 d . . . . .
H1 H 0.3961 0.2936 -0.0522 0.022 Uiso 1 1 calc R U . . .
C2 C 0.26567(9) 0.26923(7) -0.04255(7) 0.0245(3) Uani 1 1 d . . . . .
H2A H 0.2264 0.2341 -0.0549 0.037 Uiso 1 1 calc R U . . .
H2B H 0.2452 0.3073 -0.0653 0.037 Uiso 1 1 calc R U . . .
H2C H 0.2641 0.2760 0.0042 0.037 Uiso 1 1 calc R U . . .
C3 C 0.36550(10) 0.24284(7) -0.13370(7) 0.0248(3) Uani 1 1 d . . . . .
H3A H 0.3301 0.2056 -0.1457 0.037 Uiso 1 1 calc R U . . .
H3B H 0.4277 0.2362 -0.1450 0.037 Uiso 1 1 calc R U . . .
H3C H 0.3412 0.2795 -0.1570 0.037 Uiso 1 1 calc R U . . .
C4 C 0.34910(9) 0.15423(6) 0.00099(7) 0.0192(3) Uani 1 1 d . . . . .
H4 H 0.2999 0.1731 0.0258 0.023 Uiso 1 1 calc R U . . .
C5 C 0.30679(10) 0.11394(7) -0.05325(8) 0.0277(3) Uani 1 1 d . . . . .
H5A H 0.3539 0.0965 -0.0794 0.042 Uiso 1 1 calc R U . . .
H5B H 0.2666 0.1399 -0.0806 0.042 Uiso 1 1 calc R U . . .
H5C H 0.2728 0.0796 -0.0345 0.042 Uiso 1 1 calc R U . . .
C6 C 0.40350(9) 0.11097(6) 0.04633(7) 0.0233(3) Uani 1 1 d . . . . .
H6A H 0.4470 0.0876 0.0216 0.035 Uiso 1 1 calc R U . . .
H6B H 0.3633 0.0814 0.0668 0.035 Uiso 1 1 calc R U . . .
H6C H 0.4351 0.1361 0.0796 0.035 Uiso 1 1 calc R U . . .
C7 C 0.61343(9) 0.36529(6) 0.05137(6) 0.0170(3) Uani 1 1 d . . . . .
H7 H 0.6345 0.3248 0.0712 0.020 Uiso 1 1 calc R U . . .
C8 C 0.60270(10) 0.41121(7) 0.10746(7) 0.0232(3) Uani 1 1 d . . . . .
H8A H 0.6597 0.4151 0.1322 0.035 Uiso 1 1 calc R U . . .
H8B H 0.5568 0.3955 0.1357 0.035 Uiso 1 1 calc R U . . .
H8C H 0.5848 0.4525 0.0904 0.035 Uiso 1 1 calc R U . . .
C9 C 0.68929(9) 0.38822(6) 0.00916(7) 0.0222(3) Uani 1 1 d . . . . .
H9A H 0.6742 0.4298 -0.0085 0.033 Uiso 1 1 calc R U . . .
H9B H 0.6969 0.3585 -0.0264 0.033 Uiso 1 1 calc R U . . .
H9C H 0.7450 0.3909 0.0355 0.033 Uiso 1 1 calc R U . . .
C10 C 0.49047(9) 0.40651(6) -0.01795(7) 0.0196(3) Uani 1 1 d . . . . .
H10 H 0.5283 0.4432 -0.0041 0.024 Uiso 1 1 calc R U . . .
C11 C 0.49304(11) 0.40283(7) -0.09154(7) 0.0280(4) Uani 1 1 d . . . . .
H11A H 0.4695 0.4419 -0.1105 0.042 Uiso 1 1 calc R U . . .
H11B H 0.4564 0.3674 -0.1072 0.042 Uiso 1 1 calc R U . . .
H11C H 0.5549 0.3968 -0.1040 0.042 Uiso 1 1 calc R U . . .
C12 C 0.39602(9) 0.42005(6) 0.00368(8) 0.0255(3) Uani 1 1 d . . . . .
H12A H 0.3580 0.3833 -0.0050 0.038 Uiso 1 1 calc R U . . .
H12B H 0.3715 0.4563 -0.0201 0.038 Uiso 1 1 calc R U . . .
H12C H 0.3981 0.4292 0.0501 0.038 Uiso 1 1 calc R U . . .
C13 C 0.67877(9) 0.22034(6) -0.04370(6) 0.0168(3) Uani 1 1 d . . . . .
H13 H 0.7205 0.2513 -0.0222 0.020 Uiso 1 1 calc R U . . .
C14 C 0.73521(9) 0.16770(6) -0.07191(7) 0.0237(3) Uani 1 1 d . . . . .
H14A H 0.6957 0.1356 -0.0914 0.036 Uiso 1 1 calc R U . . .
H14B H 0.7729 0.1487 -0.0374 0.036 Uiso 1 1 calc R U . . .
H14C H 0.7731 0.1851 -0.1050 0.036 Uiso 1 1 calc R U . . .
C15 C 0.62895(10) 0.25360(6) -0.09958(7) 0.0216(3) Uani 1 1 d . . . . .
H15A H 0.5904 0.2863 -0.0825 0.032 Uiso 1 1 calc R U . . .
H15B H 0.5923 0.2231 -0.1242 0.032 Uiso 1 1 calc R U . . .
H15C H 0.6722 0.2728 -0.1279 0.032 Uiso 1 1 calc R U . . .
C16 C 0.65245(9) 0.16746(6) 0.06117(6) 0.0174(3) Uani 1 1 d . . . . .
H16 H 0.6097 0.1751 0.0962 0.021 Uiso 1 1 calc R U . . .
C17 C 0.74261(9) 0.19296(7) 0.08769(7) 0.0222(3) Uani 1 1 d . . . . .
H17A H 0.7554 0.1760 0.1311 0.033 Uiso 1 1 calc R U . . .
H17B H 0.7400 0.2389 0.0898 0.033 Uiso 1 1 calc R U . . .
H17C H 0.7899 0.1803 0.0591 0.033 Uiso 1 1 calc R U . . .
C18 C 0.65760(10) 0.09560(6) 0.05450(7) 0.0246(3) Uani 1 1 d . . . . .
H18A H 0.7024 0.0847 0.0232 0.037 Uiso 1 1 calc R U . . .
H18B H 0.5992 0.0793 0.0395 0.037 Uiso 1 1 calc R U . . .
H18C H 0.6745 0.0770 0.0965 0.037 Uiso 1 1 calc R U . . .
C19 C 0.38258(9) 0.27282(6) 0.13397(7) 0.0192(3) Uani 1 1 d . . . . .
H19 H 0.3639 0.2777 0.0873 0.023 Uiso 1 1 calc R U . . .
C20 C 0.31702(10) 0.22572(7) 0.16194(8) 0.0289(4) Uani 1 1 d . . . . .
H20A H 0.3295 0.2215 0.2085 0.043 Uiso 1 1 calc R U . . .
H20B H 0.3240 0.1848 0.1411 0.043 Uiso 1 1 calc R U . . .
H20C H 0.2557 0.2408 0.1540 0.043 Uiso 1 1 calc R U . . .
C21 C 0.36798(10) 0.33749(6) 0.16528(7) 0.0242(3) Uani 1 1 d . . . . .
H21A H 0.3773 0.3340 0.2122 0.036 Uiso 1 1 calc R U . . .
H21B H 0.3068 0.3518 0.1550 0.036 Uiso 1 1 calc R U . . .
H21C H 0.4105 0.3678 0.1485 0.036 Uiso 1 1 calc R U . . .
C22 C 0.51412(9) 0.24038(6) 0.20040(6) 0.0193(3) Uani 1 1 d . . . . .
H22 H 0.4743 0.2618 0.2311 0.023 Uiso 1 1 calc R U . . .
C23 C 0.51818(11) 0.17068(7) 0.21946(7) 0.0289(4) Uani 1 1 d . . . . .
H23A H 0.5590 0.1485 0.1915 0.043 Uiso 1 1 calc R U . . .
H23B H 0.4583 0.1522 0.2144 0.043 Uiso 1 1 calc R U . . .
H23C H 0.5398 0.1669 0.2646 0.043 Uiso 1 1 calc R U . . .
C24 C 0.60707(9) 0.26951(7) 0.21001(7) 0.0240(3) Uani 1 1 d . . . . .
H24A H 0.6472 0.2514 0.1788 0.036 Uiso 1 1 calc R U . . .
H24B H 0.6305 0.2608 0.2539 0.036 Uiso 1 1 calc R U . . .
H24C H 0.6031 0.3150 0.2035 0.036 Uiso 1 1 calc R U . . .
C50 C 0.05608(9) 0.02034(6) 0.87502(6) 0.0189(3) Uani 1 1 d . . . . .
H50 H 0.0932 0.0331 0.8382 0.023 Uiso 1 1 calc R U . . .
C51 C 0.11354(10) -0.02603(7) 0.91520(7) 0.0260(3) Uani 1 1 d . . . . .
H51A H 0.0813 -0.0389 0.9533 0.039 Uiso 1 1 calc R U . . .
H51B H 0.1699 -0.0058 0.9291 0.039 Uiso 1 1 calc R U . . .
H51C H 0.1261 -0.0631 0.8890 0.039 Uiso 1 1 calc R U . . .
C52 C 0.04047(10) 0.08058(6) 0.91371(7) 0.0244(3) Uani 1 1 d . . . . .
H52A H 0.0047 0.0708 0.9510 0.037 Uiso 1 1 calc R U . . .
H52B H 0.0086 0.1113 0.8861 0.037 Uiso 1 1 calc R U . . .
H52C H 0.0981 0.0981 0.9288 0.037 Uiso 1 1 calc R U . . .
C53 C -0.08812(9) -0.02842(7) 0.89432(7) 0.0214(3) Uani 1 1 d . . . . .
H53 H -0.0615 -0.0151 0.9372 0.026 Uiso 1 1 calc R U . . .
C54 C -0.17905(10) 0.00373(7) 0.88660(7) 0.0296(4) Uani 1 1 d . . . . .
H54A H -0.2168 -0.0094 0.9217 0.044 Uiso 1 1 calc R U . . .
H54B H -0.2078 -0.0082 0.8450 0.044 Uiso 1 1 calc R U . . .
H54C H -0.1710 0.0494 0.8881 0.044 Uiso 1 1 calc R U . . .
C55 C -0.09925(10) -0.10002(7) 0.89712(7) 0.0286(4) Uani 1 1 d . . . . .
H55A H -0.1248 -0.1152 0.8557 0.043 Uiso 1 1 calc R U . . .
H55B H -0.1392 -0.1109 0.9317 0.043 Uiso 1 1 calc R U . . .
H55C H -0.0408 -0.1197 0.9058 0.043 Uiso 1 1 calc R U . . .
C56 C -0.16432(9) -0.06864(6) 0.71979(7) 0.0204(3) Uani 1 1 d . . . . .
H56 H -0.1426 -0.0624 0.7656 0.024 Uiso 1 1 calc R U . . .
C57 C -0.17624(10) -0.13979(7) 0.71224(7) 0.0258(3) Uani 1 1 d . . . . .
H57A H -0.1184 -0.1606 0.7196 0.039 Uiso 1 1 calc R U . . .
H57B H -0.1998 -0.1492 0.6685 0.039 Uiso 1 1 calc R U . . .
H57C H -0.2182 -0.1550 0.7438 0.039 Uiso 1 1 calc R U . . .
C58 C -0.25584(9) -0.03602(8) 0.71454(8) 0.0289(4) Uani 1 1 d . . . . .
H58A H -0.2834 -0.0433 0.6715 0.043 Uiso 1 1 calc R U . . .
H58B H -0.2481 0.0092 0.7215 0.043 Uiso 1 1 calc R U . . .
H58C H -0.2945 -0.0532 0.7473 0.043 Uiso 1 1 calc R U . . .
C59 C -0.12387(10) -0.01712(7) 0.61627(7) 0.0211(3) Uani 1 1 d . . . . .
H59 H -0.1679 0.0174 0.6229 0.025 Uiso 1 1 calc R U . . .
C60 C -0.04342(11) 0.01062(8) 0.58351(8) 0.0268(4) Uani 1 1 d . . . . .
H60A H -0.0094(10) 0.0428(7) 0.6117(8) 0.028(4) Uiso 1 1 d . . . . .
H60B H -0.0645(10) 0.0325(7) 0.5419(8) 0.030(4) Uiso 1 1 d . . . . .
H60C H -0.0002(11) -0.0248(8) 0.5722(8) 0.038(5) Uiso 1 1 d . . . . .
C61 C -0.16759(11) -0.06559(7) 0.57037(7) 0.0299(4) Uani 1 1 d . . . . .
H61A H -0.2225 -0.0813 0.5887 0.045 Uiso 1 1 calc R U . . .
H61B H -0.1262 -0.1006 0.5645 0.045 Uiso 1 1 calc R U . . .
H61C H -0.1820 -0.0458 0.5285 0.045 Uiso 1 1 calc R U . . .
C62 C -0.10133(9) 0.11812(6) 0.72492(7) 0.0189(3) Uani 1 1 d . . . . .
H62 H -0.1342 0.0774 0.7275 0.023 Uiso 1 1 calc R U . . .
C63 C -0.13603(10) 0.14963(7) 0.66205(7) 0.0253(3) Uani 1 1 d . . . . .
H63A H -0.2013 0.1526 0.6619 0.038 Uiso 1 1 calc R U . . .
H63B H -0.1185 0.1245 0.6250 0.038 Uiso 1 1 calc R U . . .
H63C H -0.1104 0.1918 0.6591 0.038 Uiso 1 1 calc R U . . .
C64 C -0.13100(10) 0.15745(7) 0.78221(7) 0.0289(4) Uani 1 1 d . . . . .
H64A H -0.1125 0.1365 0.8227 0.043 Uiso 1 1 calc R U . . .
H64B H -0.1962 0.1619 0.7798 0.043 Uiso 1 1 calc R U . . .
H64C H -0.1033 0.1991 0.7807 0.043 Uiso 1 1 calc R U . . .
C65 C 0.05192(10) 0.15686(7) 0.71795(8) 0.0257(3) Uani 1 1 d . . . . .
H65 H 0.0144 0.1950 0.7244 0.031 Uiso 1 1 calc R U . . .
C66 C 0.13022(10) 0.16009(7) 0.76769(8) 0.0296(4) Uani 1 1 d . . . . .
H66A H 0.1072 0.1616 0.8113 0.044 Uiso 1 1 calc R U . . .
H66B H 0.1656 0.1979 0.7601 0.044 Uiso 1 1 calc R U . . .
H66C H 0.1680 0.1228 0.7635 0.044 Uiso 1 1 calc R U . . .
C67 C 0.08679(11) 0.16081(8) 0.64942(8) 0.0334(4) Uani 1 1 d . . . . .
H67A H 0.1268 0.1253 0.6422 0.050 Uiso 1 1 calc R U . . .
H67B H 0.1195 0.2003 0.6445 0.050 Uiso 1 1 calc R U . . .
H67C H 0.0363 0.1594 0.6178 0.050 Uiso 1 1 calc R U . . .
C68 C 0.17554(9) -0.00478(7) 0.69977(7) 0.0224(3) Uani 1 1 d . . . . .
H68 H 0.1434 0.0364 0.6978 0.027 Uiso 1 1 calc R U . . .
C69 C 0.20866(11) -0.01511(8) 0.63106(7) 0.0318(4) Uani 1 1 d . . . . .
H69A H 0.2463 -0.0528 0.6305 0.048 Uiso 1 1 calc R U . . .
H69B H 0.2435 0.0214 0.6182 0.048 Uiso 1 1 calc R U . . .
H69C H 0.1572 -0.0205 0.6008 0.048 Uiso 1 1 calc R U . . .
C70 C 0.25592(10) 0.00574(7) 0.74726(8) 0.0287(4) Uani 1 1 d . . . . .
H70A H 0.2345 0.0134 0.7906 0.043 Uiso 1 1 calc R U . . .
H70B H 0.2903 0.0421 0.7334 0.043 Uiso 1 1 calc R U . . .
H70C H 0.2942 -0.0316 0.7480 0.043 Uiso 1 1 calc R U . . .
C71 C 0.14685(9) -0.10688(6) 0.75413(7) 0.0207(3) Uani 1 1 d . . . . .
H71 H 0.1816 -0.0924 0.7936 0.025 Uiso 1 1 calc R U . . .
C72 C 0.20881(10) -0.14758(7) 0.71416(8) 0.0294(4) Uani 1 1 d . . . . .
H72A H 0.2266 -0.1851 0.7390 0.044 Uiso 1 1 calc R U . . .
H72B H 0.2622 -0.1234 0.7041 0.044 Uiso 1 1 calc R U . . .
H72C H 0.1772 -0.1602 0.6739 0.044 Uiso 1 1 calc R U . . .
C73 C 0.07027(10) -0.14815(7) 0.77580(7) 0.0241(3) Uani 1 1 d . . . . .
H73A H 0.0276 -0.1224 0.7988 0.036 Uiso 1 1 calc R U . . .
H73B H 0.0941 -0.1812 0.8046 0.036 Uiso 1 1 calc R U . . .
H73C H 0.0399 -0.1673 0.7379 0.036 Uiso 1 1 calc R U . . .
N1 N 0.40745(7) 0.20569(5) -0.02000(5) 0.0148(2) Uani 1 1 d . . . . .
N2 N 0.52930(7) 0.35085(5) 0.01492(5) 0.0149(2) Uani 1 1 d . . . . .
N3 N 0.61370(7) 0.20055(5) 0.00399(5) 0.0136(2) Uani 1 1 d . . . . .
N4 N 0.47631(7) 0.25161(5) 0.13505(5) 0.0156(2) Uani 1 1 d . . . . .
N5 N -0.02596(7) -0.00768(5) 0.84545(5) 0.0167(2) Uani 1 1 d . . . . .
N6 N -0.09366(7) -0.04124(5) 0.68023(5) 0.0165(2) Uani 1 1 d . . . . .
N7 N -0.00554(7) 0.10180(5) 0.72764(5) 0.0178(2) Uani 1 1 d . . . . .
N8 N 0.10862(7) -0.05082(5) 0.72099(5) 0.0168(2) Uani 1 1 d . . . . .
O1 O 0.52088(6) 0.09775(4) -0.12047(5) 0.0207(2) Uani 1 1 d . . . . .
O2 O 0.02583(7) -0.16218(4) 0.59825(5) 0.0251(2) Uani 1 1 d . . . . .
Li1 Li 0.51561(16) 0.16003(11) -0.05368(11) 0.0208(5) Uani 1 1 d . . . . .
Li2 Li 0.01647(16) -0.09337(11) 0.65916(12) 0.0245(5) Uani 1 1 d . . . . .
Sc1 Sc 0.50552(2) 0.25822(2) 0.03858(2) 0.01142(6) Uani 1 1 d . . . . .
Sc2 Sc -0.00447(2) 0.00614(2) 0.74887(2) 0.01306(6) Uani 1 1 d . . . . .


_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
C01 O1 1.4464(17) . ?
C01 C02 1.502(2) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
C02 C03A 1.43(2) . ?
C02 C03 1.507(2) . ?
C02 H02A 0.9900 . ?
C02 H02B 0.9900 . ?
C02 H02C 0.9900 . ?
C02 H02D 0.9900 . ?
C03 C04 1.517(2) . ?
C03 H03A 0.9900 . ?
C03 H03B 0.9900 . ?
C03A C04 1.487(18) . ?
C03A H03C 0.9900 . ?
C03A H03D 0.9900 . ?
C04 O1 1.4437(16) . ?
C04 H04A 0.9900 . ?
C04 H04B 0.9900 . ?
C04 H04C 0.9900 . ?
C04 H04D 0.9900 . ?
C05 O2 1.4446(17) . ?
C05 C06 1.480(2) . ?
C05 H05A 0.9900 . ?
C05 H05B 0.9900 . ?
C06 C07 1.487(2) . ?
C06 H06A 0.9900 . ?
C06 H06B 0.9900 . ?
C07 C08 1.512(2) . ?
C07 H07A 0.9900 . ?
C07 H07B 0.9900 . ?
C08 O2 1.4481(16) . ?
C08 H08A 0.9900 . ?
C08 H08B 0.9900 . ?
C1 N1 1.4810(17) . ?
C1 C2 1.5336(18) . ?
C1 C3 1.5359(19) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.4778(16) . ?
C4 C6 1.5269(19) . ?
C4 C5 1.530(2) . ?
C4 Li1 2.783(3) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.4743(17) . ?
C7 C8 1.5321(18) . ?
C7 C9 1.5412(17) . ?
C7 Sc1 2.8003(13) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N2 1.4743(16) . ?
C10 C12 1.5284(18) . ?
C10 C11 1.529(2) . ?
C10 H10 1.0000 . ?
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 N3 1.4771(15) . ?
C13 C15 1.5258(19) . ?
C13 C14 1.5338(18) . ?
C13 Li1 2.760(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.4764(17) . ?
C16 C17 1.5357(19) . ?
C16 C18 1.5382(18) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N4 1.4736(17) . ?
C19 C20 1.5334(19) . ?
C19 C21 1.5414(18) . ?
C19 Sc1 2.7733(13) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N4 1.4657(18) . ?
C22 C24 1.529(2) . ?
C22 C23 1.5360(19) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C50 N5 1.4759(17) . ?
C50 C51 1.5328(19) . ?
C50 C52 1.5354(18) . ?
C50 Sc2 2.7478(14) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N5 1.4710(16) . ?
C53 C54 1.526(2) . ?
C53 C55 1.535(2) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N6 1.4842(16) . ?
C56 C57 1.5326(19) . ?
C56 C58 1.5361(19) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 N6 1.4747(17) . ?
C59 C60 1.526(2) . ?
C59 C61 1.532(2) . ?
C59 Li2 2.773(3) . ?
C59 H59 1.0000 . ?
C60 H60A 1.022(16) . ?
C60 H60B 1.018(16) . ?
C60 H60C 1.027(17) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 N7 1.4746(17) . ?
C62 C64 1.5333(19) . ?
C62 C63 1.5365(19) . ?
C62 Sc2 2.8238(13) . ?
C62 H62 1.0000 . ?
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 N7 1.4726(17) . ?
C65 C66 1.530(2) . ?
C65 C67 1.535(2) . ?
C65 H65 1.0000 . ?
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 N8 1.4814(17) . ?
C68 C70 1.539(2) . ?
C68 C69 1.5424(19) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N8 1.4803(17) . ?
C71 C73 1.5267(19) . ?
C71 C72 1.5364(18) . ?
C71 Li2 2.729(3) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
N1 Li1 2.037(2) . ?
N1 Sc1 2.1756(11) . ?
N2 Sc1 2.0664(10) . ?
N3 Li1 2.046(3) . ?
N3 Sc1 2.1771(10) . ?
N4 Sc1 2.0684(11) . ?
N5 Sc2 2.0611(11) . ?
N6 Li2 2.050(3) . ?
N6 Sc2 2.1605(11) . ?
N7 Sc2 2.0833(11) . ?
N8 Li2 2.054(3) . ?
N8 Sc2 2.1799(11) . ?
O1 Li1 1.920(2) . ?
O2 Li2 1.942(3) . ?
Li1 Sc1 2.841(2) . ?
Li2 Sc2 2.844(2) . ?
Li2 H60C 2.325(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C01 C02 105.79(12) . . ?
O1 C01 H01A 110.6 . . ?
C02 C01 H01A 110.6 . . ?
O1 C01 H01B 110.6 . . ?
C02 C01 H01B 110.6 . . ?
H01A C01 H01B 108.7 . . ?
C03A C02 C01 106.3(7) . . ?
C01 C02 C03 102.12(13) . . ?
C01 C02 H02A 111.3 . . ?
C03 C02 H02A 111.3 . . ?
C01 C02 H02B 111.3 . . ?
C03 C02 H02B 111.3 . . ?
H02A C02 H02B 109.2 . . ?
C03A C02 H02C 110.5 . . ?
C01 C02 H02C 110.5 . . ?
C03A C02 H02D 110.5 . . ?
C01 C02 H02D 110.5 . . ?
H02C C02 H02D 108.7 . . ?
C02 C03 C04 103.06(15) . . ?
C02 C03 H03A 111.2 . . ?
C04 C03 H03A 111.2 . . ?
C02 C03 H03B 111.2 . . ?
C04 C03 H03B 111.2 . . ?
H03A C03 H03B 109.1 . . ?
C02 C03A C04 108.4(13) . . ?
C02 C03A H03C 110.0 . . ?
C04 C03A H03C 110.0 . . ?
C02 C03A H03D 110.0 . . ?
C04 C03A H03D 110.0 . . ?
H03C C03A H03D 108.4 . . ?
O1 C04 C03A 103.3(7) . . ?
O1 C04 C03 106.03(12) . . ?
O1 C04 H04A 110.5 . . ?
C03 C04 H04A 110.5 . . ?
O1 C04 H04B 110.5 . . ?
C03 C04 H04B 110.5 . . ?
H04A C04 H04B 108.7 . . ?
O1 C04 H04C 111.1 . . ?
C03A C04 H04C 111.1 . . ?
O1 C04 H04D 111.1 . . ?
C03A C04 H04D 111.1 . . ?
H04C C04 H04D 109.1 . . ?
O2 C05 C06 107.34(13) . . ?
O2 C05 H05A 110.2 . . ?
C06 C05 H05A 110.2 . . ?
O2 C05 H05B 110.2 . . ?
C06 C05 H05B 110.2 . . ?
H05A C05 H05B 108.5 . . ?
C05 C06 C07 103.75(13) . . ?
C05 C06 H06A 111.0 . . ?
C07 C06 H06A 111.0 . . ?
C05 C06 H06B 111.0 . . ?
C07 C06 H06B 111.0 . . ?
H06A C06 H06B 109.0 . . ?
C06 C07 C08 102.70(14) . . ?
C06 C07 H07A 111.2 . . ?
C08 C07 H07A 111.2 . . ?
C06 C07 H07B 111.2 . . ?
C08 C07 H07B 111.2 . . ?
H07A C07 H07B 109.1 . . ?
O2 C08 C07 105.61(11) . . ?
O2 C08 H08A 110.6 . . ?
C07 C08 H08A 110.6 . . ?
O2 C08 H08B 110.6 . . ?
C07 C08 H08B 110.6 . . ?
H08A C08 H08B 108.7 . . ?
N1 C1 C2 115.12(11) . . ?
N1 C1 C3 114.63(11) . . ?
C2 C1 C3 110.34(12) . . ?
N1 C1 H1 105.2 . . ?
C2 C1 H1 105.2 . . ?
C3 C1 H1 105.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C6 108.74(11) . . ?
N1 C4 C5 115.56(11) . . ?
C6 C4 C5 107.94(11) . . ?
N1 C4 Li1 45.34(7) . . ?
C6 C4 Li1 79.22(9) . . ?
C5 C4 Li1 94.40(10) . . ?
N1 C4 H4 108.1 . . ?
C6 C4 H4 108.1 . . ?
C5 C4 H4 108.1 . . ?
Li1 C4 H4 152.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 114.06(11) . . ?
N2 C7 C9 114.17(11) . . ?
C8 C7 C9 109.33(11) . . ?
N2 C7 Sc1 45.91(5) . . ?
C8 C7 Sc1 120.87(8) . . ?
C9 C7 Sc1 129.79(9) . . ?
N2 C7 H7 106.2 . . ?
C8 C7 H7 106.2 . . ?
C9 C7 H7 106.2 . . ?
Sc1 C7 H7 60.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C12 111.61(11) . . ?
N2 C10 C11 113.19(11) . . ?
C12 C10 C11 111.32(12) . . ?
N2 C10 H10 106.8 . . ?
C12 C10 H10 106.8 . . ?
C11 C10 H10 106.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C15 108.95(10) . . ?
N3 C13 C14 115.82(11) . . ?
C15 C13 C14 108.05(11) . . ?
N3 C13 Li1 46.48(7) . . ?
C15 C13 Li1 75.84(9) . . ?
C14 C13 Li1 97.56(9) . . ?
N3 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
Li1 C13 H13 151.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 115.41(11) . . ?
N3 C16 C18 114.96(11) . . ?
C17 C16 C18 109.70(11) . . ?
N3 C16 H16 105.2 . . ?
C17 C16 H16 105.2 . . ?
C18 C16 H16 105.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C20 114.71(12) . . ?
N4 C19 C21 114.76(11) . . ?
C20 C19 C21 108.72(11) . . ?
N4 C19 Sc1 46.90(6) . . ?
C20 C19 Sc1 130.55(9) . . ?
C21 C19 Sc1 120.65(8) . . ?
N4 C19 H19 106.0 . . ?
C20 C19 H19 106.0 . . ?
C21 C19 H19 106.0 . . ?
Sc1 C19 H19 59.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C24 111.66(11) . . ?
N4 C22 C23 113.88(11) . . ?
C24 C22 C23 109.40(12) . . ?
N4 C22 H22 107.2 . . ?
C24 C22 H22 107.2 . . ?
C23 C22 H22 107.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C50 C51 113.84(11) . . ?
N5 C50 C52 114.35(11) . . ?
C51 C50 C52 110.39(12) . . ?
N5 C50 Sc2 47.49(6) . . ?
C51 C50 Sc2 126.99(9) . . ?
C52 C50 Sc2 122.50(9) . . ?
N5 C50 H50 105.8 . . ?
C51 C50 H50 105.8 . . ?
C52 C50 H50 105.8 . . ?
Sc2 C50 H50 58.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C53 C54 112.35(11) . . ?
N5 C53 C55 113.38(11) . . ?
C54 C53 C55 110.57(12) . . ?
N5 C53 H53 106.7 . . ?
C54 C53 H53 106.7 . . ?
C55 C53 H53 106.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C56 C57 114.50(11) . . ?
N6 C56 C58 115.94(11) . . ?
C57 C56 C58 109.86(12) . . ?
N6 C56 H56 105.1 . . ?
C57 C56 H56 105.1 . . ?
C58 C56 H56 105.1 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N6 C59 C60 108.41(12) . . ?
N6 C59 C61 115.52(11) . . ?
C60 C59 C61 108.03(12) . . ?
N6 C59 Li2 46.19(8) . . ?
C60 C59 Li2 76.54(10) . . ?
C61 C59 Li2 95.94(10) . . ?
N6 C59 H59 108.2 . . ?
C60 C59 H59 108.2 . . ?
C61 C59 H59 108.2 . . ?
Li2 C59 H59 151.8 . . ?
C59 C60 H60A 112.9(9) . . ?
C59 C60 H60B 109.4(9) . . ?
H60A C60 H60B 107.8(12) . . ?
C59 C60 H60C 109.6(9) . . ?
H60A C60 H60C 108.6(12) . . ?
H60B C60 H60C 108.6(12) . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N7 C62 C64 114.29(12) . . ?
N7 C62 C63 115.46(11) . . ?
C64 C62 C63 108.63(11) . . ?
N7 C62 Sc2 45.78(6) . . ?
C64 C62 Sc2 119.21(9) . . ?
C63 C62 Sc2 132.13(9) . . ?
N7 C62 H62 105.9 . . ?
C64 C62 H62 105.9 . . ?
C63 C62 H62 105.9 . . ?
Sc2 C62 H62 60.6 . . ?
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 . . ?
N7 C65 C66 112.31(12) . . ?
N7 C65 C67 113.11(12) . . ?
C66 C65 C67 109.87(12) . . ?
N7 C65 H65 107.1 . . ?
C66 C65 H65 107.1 . . ?
C67 C65 H65 107.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N8 C68 C70 115.28(12) . . ?
N8 C68 C69 115.26(12) . . ?
C70 C68 C69 109.76(12) . . ?
N8 C68 H68 105.1 . . ?
C70 C68 H68 105.1 . . ?
C69 C68 H68 105.1 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N8 C71 C73 108.64(11) . . ?
N8 C71 C72 115.80(12) . . ?
C73 C71 C72 108.15(12) . . ?
N8 C71 Li2 47.87(8) . . ?
C73 C71 Li2 75.46(9) . . ?
C72 C71 Li2 95.78(10) . . ?
N8 C71 H71 108.0 . . ?
C73 C71 H71 108.0 . . ?
C72 C71 H71 108.0 . . ?
Li2 C71 H71 152.9 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C4 N1 C1 114.63(10) . . ?
C4 N1 Li1 103.59(10) . . ?
C1 N1 Li1 119.58(10) . . ?
C4 N1 Sc1 127.63(8) . . ?
C1 N1 Sc1 104.27(8) . . ?
Li1 N1 Sc1 84.75(8) . . ?
C7 N2 C10 112.43(10) . . ?
C7 N2 Sc1 103.26(8) . . ?
C10 N2 Sc1 143.91(9) . . ?
C16 N3 C13 115.12(10) . . ?
C16 N3 Li1 121.10(10) . . ?
C13 N3 Li1 101.94(10) . . ?
C16 N3 Sc1 106.15(7) . . ?
C13 N3 Sc1 125.41(8) . . ?
Li1 N3 Sc1 84.49(7) . . ?
C22 N4 C19 113.30(10) . . ?
C22 N4 Sc1 144.57(9) . . ?
C19 N4 Sc1 101.75(8) . . ?
C53 N5 C50 112.03(11) . . ?
C53 N5 Sc2 147.10(9) . . ?
C50 N5 Sc2 100.65(8) . . ?
C59 N6 C56 115.71(11) . . ?
C59 N6 Li2 102.53(10) . . ?
C56 N6 Li2 120.19(11) . . ?
C59 N6 Sc2 125.97(8) . . ?
C56 N6 Sc2 104.79(8) . . ?
Li2 N6 Sc2 84.95(8) . . ?
C65 N7 C62 112.33(10) . . ?
C65 N7 Sc2 143.84(9) . . ?
C62 N7 Sc2 103.73(8) . . ?
C71 N8 C68 114.69(11) . . ?
C71 N8 Li2 99.83(11) . . ?
C68 N8 Li2 123.49(11) . . ?
C71 N8 Sc2 127.98(8) . . ?
C68 N8 Sc2 104.65(8) . . ?
Li2 N8 Sc2 84.34(8) . . ?
C04 O1 C01 109.02(10) . . ?
C04 O1 Li1 123.15(11) . . ?
C01 O1 Li1 127.49(11) . . ?
C05 O2 C08 108.08(11) . . ?
C05 O2 Li2 124.16(11) . . ?
C08 O2 Li2 127.53(10) . . ?
O1 Li1 N1 129.29(13) . . ?
O1 Li1 N3 131.47(13) . . ?
N1 Li1 N3 99.24(10) . . ?
O1 Li1 C13 108.22(10) . . ?
N1 Li1 C13 117.79(10) . . ?
N3 Li1 C13 31.57(5) . . ?
O1 Li1 C4 109.07(11) . . ?
N1 Li1 C4 31.07(5) . . ?
N3 Li1 C4 114.50(10) . . ?
C13 Li1 C4 142.67(10) . . ?
O1 Li1 Sc1 176.18(12) . . ?
N1 Li1 Sc1 49.70(6) . . ?
N3 Li1 Sc1 49.72(6) . . ?
C13 Li1 Sc1 71.26(6) . . ?
C4 Li1 Sc1 71.67(6) . . ?
O2 Li2 N6 128.82(14) . . ?
O2 Li2 N8 132.32(13) . . ?
N6 Li2 N8 98.86(11) . . ?
O2 Li2 C71 108.69(11) . . ?
N6 Li2 C71 117.48(11) . . ?
N8 Li2 C71 32.30(6) . . ?
O2 Li2 C59 107.90(11) . . ?
N6 Li2 C59 31.28(6) . . ?
N8 Li2 C59 114.99(11) . . ?
C71 Li2 C59 143.41(10) . . ?
O2 Li2 Sc2 177.73(12) . . ?
N6 Li2 Sc2 49.17(6) . . ?
N8 Li2 Sc2 49.70(6) . . ?
C71 Li2 Sc2 72.67(7) . . ?
C59 Li2 Sc2 70.78(6) . . ?
O2 Li2 H60C 88.8(4) . . ?
N6 Li2 H60C 76.3(4) . . ?
N8 Li2 H60C 104.7(4) . . ?
C71 Li2 H60C 132.5(4) . . ?
C59 Li2 H60C 47.8(4) . . ?
Sc2 Li2 H60C 91.6(4) . . ?
N2 Sc1 N4 109.85(4) . . ?
N2 Sc1 N1 118.49(4) . . ?
N4 Sc1 N1 109.84(4) . . ?
N2 Sc1 N3 108.80(4) . . ?
N4 Sc1 N3 118.00(4) . . ?
N1 Sc1 N3 91.20(4) . . ?
N2 Sc1 C19 100.84(4) . . ?
N4 Sc1 C19 31.35(4) . . ?
N1 Sc1 C19 90.14(4) . . ?
N3 Sc1 C19 145.33(4) . . ?
N2 Sc1 C7 30.83(4) . . ?
N4 Sc1 C7 96.21(4) . . ?
N1 Sc1 C7 147.65(4) . . ?
N3 Sc1 C7 93.21(4) . . ?
C19 Sc1 C7 103.81(4) . . ?
N2 Sc1 Li1 121.88(6) . . ?
N4 Sc1 Li1 128.27(6) . . ?
N1 Sc1 Li1 45.55(5) . . ?
N3 Sc1 Li1 45.79(6) . . ?
C19 Sc1 Li1 128.11(5) . . ?
C7 Sc1 Li1 128.04(5) . . ?
N5 Sc2 N7 110.14(4) . . ?
N5 Sc2 N6 117.10(4) . . ?
N7 Sc2 N6 108.56(4) . . ?
N5 Sc2 N8 109.38(4) . . ?
N7 Sc2 N8 119.15(4) . . ?
N6 Sc2 N8 91.82(4) . . ?
N5 Sc2 C50 31.86(4) . . ?
N7 Sc2 C50 95.31(4) . . ?
N6 Sc2 C50 148.04(4) . . ?
N8 Sc2 C50 94.80(4) . . ?
N5 Sc2 C62 101.05(4) . . ?
N7 Sc2 C62 30.48(4) . . ?
N6 Sc2 C62 88.81(4) . . ?
N8 Sc2 C62 145.29(4) . . ?
C50 Sc2 C62 102.78(4) . . ?
N5 Sc2 Li2 123.64(6) . . ?
N7 Sc2 Li2 126.18(6) . . ?
N6 Sc2 Li2 45.88(6) . . ?
N8 Sc2 Li2 45.96(6) . . ?
C50 Sc2 Li2 131.50(6) . . ?
C62 Sc2 Li2 125.71(6) . . ?

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.049

_shelxl_version_number           2013-3

