# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_SB544
_database_code_depnum_ccdc_archive 'CCDC 1857886'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 Y{CH[N(Dipp)]2}2(THF)(OCP)
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H78 N4 O2 P Y'
_chemical_formula_sum            'C55 H78 N4 O2 P Y'
_chemical_formula_weight         947.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.3914(5)
_cell_length_b                   13.6795(6)
_cell_length_c                   15.9103(6)
_cell_angle_alpha                94.764(3)
_cell_angle_beta                 91.951(3)
_cell_angle_gamma                97.911(3)
_cell_volume                     2659.20(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16985
_cell_measurement_theta_min      4.6150
_cell_measurement_theta_max      76.2890

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.310
_exptl_absorpt_coefficient_mu    2.142
_shelx_estimated_absorpt_T_min   0.397
_shelx_estimated_absorpt_T_max   0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            28248
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.489
_diffrn_reflns_theta_max         76.409
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10988
_reflns_number_gt                10544
_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       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0396P)²+1.6756P] 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         10988
_refine_ls_number_parameters     584
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Y1 Y 0.80218(2) 0.24013(2) 0.73443(2) 0.02015(5) Uani 1 1 d . . . . .
P1 P 1.04060(5) -0.02087(5) 0.71844(5) 0.05212(15) Uani 1 1 d . . . . .
C1 C 0.95847(15) 0.05533(13) 0.73091(12) 0.0318(4) Uani 1 1 d . . . . .
O1 O 0.89449(11) 0.11807(10) 0.74025(9) 0.0352(3) Uani 1 1 d . . . . .
N1 N 0.61662(11) 0.17537(10) 0.73678(8) 0.0233(3) Uani 1 1 d . . . . .
N2 N 0.68723(11) 0.20233(10) 0.60963(8) 0.0242(3) Uani 1 1 d . . . . .
N3 N 0.81921(11) 0.29009(10) 0.88211(8) 0.0233(3) Uani 1 1 d . . . . .
N4 N 0.83108(11) 0.40680(10) 0.78815(9) 0.0243(3) Uani 1 1 d . . . . .
C2 C 0.60667(13) 0.16191(12) 0.65343(10) 0.0242(3) Uani 1 1 d . . . . .
H2 H 0.5433 0.1242 0.6258 0.029 Uiso 1 1 calc R U . . .
C3 C 0.52769(13) 0.13048(13) 0.78217(10) 0.0264(3) Uani 1 1 d . . . . .
C4 C 0.54090(16) 0.04731(14) 0.82513(12) 0.0352(4) Uani 1 1 d . . . . .
C5 C 0.45189(18) 0.00264(15) 0.86660(14) 0.0418(5) Uani 1 1 d . . . . .
H5 H 0.4597 -0.0534 0.8966 0.050 Uiso 1 1 calc R U . . .
C6 C 0.35292(16) 0.03833(16) 0.86491(13) 0.0412(5) Uani 1 1 d . . . . .
H6 H 0.2928 0.0058 0.8921 0.049 Uiso 1 1 calc R U . . .
C7 C 0.34181(15) 0.12119(17) 0.82365(13) 0.0392(4) Uani 1 1 d . . . . .
H7 H 0.2738 0.1458 0.8232 0.047 Uiso 1 1 calc R U . . .
C8 C 0.42847(14) 0.16985(15) 0.78240(11) 0.0324(4) Uani 1 1 d . . . . .
C9 C 0.6465(2) 0.00293(19) 0.82472(18) 0.0573(7) Uani 1 1 d . . . . .
H9 H 0.7008 0.0464 0.7943 0.069 Uiso 1 1 calc R U . . .
C10 C 0.6310(4) -0.0995(4) 0.7784(2) 0.124(2) Uani 1 1 d . . . . .
H10A H 0.5859 -0.1456 0.8112 0.186 Uiso 1 1 calc R U . . .
H10B H 0.7022 -0.1217 0.7710 0.186 Uiso 1 1 calc R U . . .
H10C H 0.5948 -0.0975 0.7230 0.186 Uiso 1 1 calc R U . . .
C11 C 0.6943(2) -0.0032(2) 0.9133(2) 0.0714(8) Uani 1 1 d . . . . .
H11A H 0.6456 -0.0504 0.9426 0.107 Uiso 1 1 calc R U . . .
H11B H 0.7021 0.0623 0.9447 0.107 Uiso 1 1 calc R U . . .
H11C H 0.7660 -0.0255 0.9096 0.107 Uiso 1 1 calc R U . . .
C12 C 0.41331(16) 0.26513(17) 0.74298(13) 0.0397(4) Uani 1 1 d . . . . .
H12 H 0.4807 0.2864 0.7126 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3173(2) 0.2514(2) 0.67949(16) 0.0567(6) Uani 1 1 d . . . . .
H13A H 0.3279 0.2007 0.6344 0.085 Uiso 1 1 calc R U . . .
H13B H 0.3119 0.3142 0.6552 0.085 Uiso 1 1 calc R U . . .
H13C H 0.2501 0.2304 0.7078 0.085 Uiso 1 1 calc R U . . .
C14 C 0.3999(2) 0.34848(18) 0.81139(17) 0.0543(6) Uani 1 1 d . . . . .
H14A H 0.3889 0.4085 0.7845 0.082 Uiso 1 1 calc R U . . .
H14B H 0.4656 0.3622 0.8489 0.082 Uiso 1 1 calc R U . . .
H14C H 0.3366 0.3278 0.8443 0.082 Uiso 1 1 calc R U . . .
C15 C 0.68152(14) 0.17856(14) 0.52019(10) 0.0292(4) Uani 1 1 d . . . . .
C16 C 0.70404(15) 0.08592(16) 0.48597(11) 0.0343(4) Uani 1 1 d . . . . .
C17 C 0.69656(17) 0.0661(2) 0.39810(13) 0.0464(5) Uani 1 1 d . . . . .
H17 H 0.7105 0.0035 0.3738 0.056 Uiso 1 1 calc R U . . .
C18 C 0.6694(2) 0.1358(2) 0.34609(13) 0.0580(7) Uani 1 1 d . . . . .
H18 H 0.6643 0.1208 0.2866 0.070 Uiso 1 1 calc R U . . .
C19 C 0.6496(2) 0.2268(2) 0.38066(14) 0.0550(6) Uani 1 1 d . . . . .
H19 H 0.6316 0.2745 0.3443 0.066 Uiso 1 1 calc R U . . .
C20 C 0.65526(16) 0.25064(17) 0.46773(12) 0.0394(4) Uani 1 1 d . . . . .
C21 C 0.73328(17) 0.00689(16) 0.54052(13) 0.0408(5) Uani 1 1 d . . . . .
H21 H 0.7507 0.0387 0.5992 0.049 Uiso 1 1 calc R U . . .
C22 C 0.6366(2) -0.07521(19) 0.54405(18) 0.0579(6) Uani 1 1 d . . . . .
H22A H 0.5753 -0.0471 0.5692 0.087 Uiso 1 1 calc R U . . .
H22B H 0.6579 -0.1262 0.5784 0.087 Uiso 1 1 calc R U . . .
H22C H 0.6147 -0.1048 0.4867 0.087 Uiso 1 1 calc R U . . .
C23 C 0.8339(2) -0.0374(2) 0.51050(18) 0.0625(7) Uani 1 1 d . . . . .
H23A H 0.8165 -0.0750 0.4554 0.094 Uiso 1 1 calc R U . . .
H23B H 0.8554 -0.0817 0.5515 0.094 Uiso 1 1 calc R U . . .
H23C H 0.8940 0.0160 0.5054 0.094 Uiso 1 1 calc R U . . .
C24 C 0.62753(18) 0.34907(17) 0.50470(15) 0.0452(5) Uani 1 1 d . . . . .
H24 H 0.6587 0.3600 0.5641 0.054 Uiso 1 1 calc R U . . .
C25 C 0.50390(19) 0.3450(2) 0.50851(17) 0.0536(6) Uani 1 1 d . . . . .
H25A H 0.4702 0.3293 0.4515 0.080 Uiso 1 1 calc R U . . .
H25B H 0.4868 0.4093 0.5318 0.080 Uiso 1 1 calc R U . . .
H25C H 0.4755 0.2936 0.5446 0.080 Uiso 1 1 calc R U . . .
C26 C 0.6765(2) 0.4374(2) 0.45819(19) 0.0616(7) Uani 1 1 d . . . . .
H26A H 0.7550 0.4363 0.4535 0.092 Uiso 1 1 calc R U . . .
H26B H 0.6644 0.4992 0.4898 0.092 Uiso 1 1 calc R U . . .
H26C H 0.6414 0.4330 0.4016 0.092 Uiso 1 1 calc R U . . .
C27 C 0.83547(13) 0.38417(12) 0.86783(10) 0.0236(3) Uani 1 1 d . . . . .
H27 H 0.8500 0.4346 0.9131 0.028 Uiso 1 1 calc R U . . .
C28 C 0.81911(14) 0.26272(12) 0.96757(10) 0.0247(3) Uani 1 1 d . . . . .
C29 C 0.91071(15) 0.22774(14) 1.00208(11) 0.0302(4) Uani 1 1 d . . . . .
C30 C 0.90644(16) 0.19512(15) 1.08297(12) 0.0349(4) Uani 1 1 d . . . . .
H30 H 0.9677 0.1703 1.1064 0.042 Uiso 1 1 calc R U . . .
C31 C 0.81500(17) 0.19832(15) 1.12921(11) 0.0361(4) Uani 1 1 d . . . . .
H31 H 0.8132 0.1758 1.1841 0.043 Uiso 1 1 calc R U . . .
C32 C 0.72604(16) 0.23436(14) 1.09559(11) 0.0343(4) Uani 1 1 d . . . . .
H32 H 0.6638 0.2376 1.1284 0.041 Uiso 1 1 calc R U . . .
C33 C 0.72516(14) 0.26627(13) 1.01433(11) 0.0280(3) Uani 1 1 d . . . . .
C34 C 1.01629(16) 0.22583(17) 0.95647(13) 0.0396(4) Uani 1 1 d . . . . .
H34 H 1.0060 0.2503 0.8997 0.048 Uiso 1 1 calc R U . . .
C35 C 1.1102(2) 0.2946(2) 1.00496(17) 0.0589(6) Uani 1 1 d . . . . .
H35A H 1.0896 0.3611 1.0152 0.088 Uiso 1 1 calc R U . . .
H35B H 1.1755 0.2979 0.9716 0.088 Uiso 1 1 calc R U . . .
H35C H 1.1255 0.2687 1.0591 0.088 Uiso 1 1 calc R U . . .
C36 C 1.0447(2) 0.1208(2) 0.94371(17) 0.0576(6) Uani 1 1 d . . . . .
H36A H 1.0588 0.0967 0.9988 0.086 Uiso 1 1 calc R U . . .
H36B H 1.1099 0.1209 0.9105 0.086 Uiso 1 1 calc R U . . .
H36C H 0.9836 0.0773 0.9136 0.086 Uiso 1 1 calc R U . . .
C37 C 0.62539(15) 0.30616(14) 0.98048(12) 0.0337(4) Uani 1 1 d . . . . .
H37 H 0.6281 0.3032 0.9176 0.040 Uiso 1 1 calc R U . . .
C38 C 0.62739(19) 0.41430(17) 1.01363(19) 0.0540(6) Uani 1 1 d . . . . .
H38A H 0.6263 0.4194 1.0754 0.081 Uiso 1 1 calc R U . . .
H38B H 0.5633 0.4394 0.9904 0.081 Uiso 1 1 calc R U . . .
H38C H 0.6938 0.4537 0.9964 0.081 Uiso 1 1 calc R U . . .
C39 C 0.51846(16) 0.24500(17) 1.00207(13) 0.0412(5) Uani 1 1 d . . . . .
H39A H 0.5190 0.1752 0.9825 0.062 Uiso 1 1 calc R U . . .
H39B H 0.4569 0.2694 0.9742 0.062 Uiso 1 1 calc R U . . .
H39C H 0.5110 0.2513 1.0633 0.062 Uiso 1 1 calc R U . . .
C40 C 0.86084(15) 0.50708(12) 0.76894(10) 0.0267(3) Uani 1 1 d . . . . .
C41 C 0.97142(16) 0.54379(13) 0.76048(11) 0.0325(4) Uani 1 1 d . . . . .
C42 C 0.9977(2) 0.63910(15) 0.73515(13) 0.0435(5) Uani 1 1 d . . . . .
H42 H 1.0719 0.6647 0.7288 0.052 Uiso 1 1 calc R U . . .
C43 C 0.9173(2) 0.69679(15) 0.71913(14) 0.0516(6) Uani 1 1 d . . . . .
H43 H 0.9364 0.7613 0.7013 0.062 Uiso 1 1 calc R U . . .
C44 C 0.8102(2) 0.66085(16) 0.72892(14) 0.0479(5) Uani 1 1 d . . . . .
H44 H 0.7557 0.7014 0.7185 0.058 Uiso 1 1 calc R U . . .
C45 C 0.77922(17) 0.56587(14) 0.75392(12) 0.0347(4) Uani 1 1 d . . . . .
C46 C 1.06097(16) 0.48355(15) 0.78122(14) 0.0391(4) Uani 1 1 d . . . . .
H46 H 1.0298 0.4119 0.7721 0.047 Uiso 1 1 calc R U . . .
C47 C 1.09978(19) 0.50562(18) 0.87396(15) 0.0491(5) Uani 1 1 d . . . . .
H47A H 1.1299 0.5758 0.8847 0.074 Uiso 1 1 calc R U . . .
H47B H 1.1562 0.4647 0.8867 0.074 Uiso 1 1 calc R U . . .
H47C H 1.0381 0.4905 0.9099 0.074 Uiso 1 1 calc R U . . .
C48 C 1.1591(2) 0.5006(2) 0.72565(19) 0.0628(7) Uani 1 1 d . . . . .
H48A H 1.1338 0.4934 0.6661 0.094 Uiso 1 1 calc R U . . .
H48B H 1.2082 0.4519 0.7353 0.094 Uiso 1 1 calc R U . . .
H48C H 1.1981 0.5676 0.7400 0.094 Uiso 1 1 calc R U . . .
C49 C 0.66016(18) 0.53090(16) 0.76774(14) 0.0414(4) Uani 1 1 d . . . . .
H49 H 0.6524 0.4590 0.7773 0.050 Uiso 1 1 calc R U . . .
C50 C 0.6253(3) 0.5869(3) 0.8461(2) 0.0911(12) Uani 1 1 d . . . . .
H50A H 0.6305 0.6574 0.8375 0.137 Uiso 1 1 calc R U . . .
H50B H 0.6730 0.5783 0.8945 0.137 Uiso 1 1 calc R U . . .
H50C H 0.5498 0.5611 0.8569 0.137 Uiso 1 1 calc R U . . .
C51 C 0.5865(3) 0.5425(4) 0.6936(2) 0.0976(13) Uani 1 1 d . . . . .
H51A H 0.5925 0.6126 0.6833 0.146 Uiso 1 1 calc R U . . .
H51B H 0.5109 0.5181 0.7055 0.146 Uiso 1 1 calc R U . . .
H51C H 0.6078 0.5043 0.6435 0.146 Uiso 1 1 calc R U . . .
O1S O 0.93114(10) 0.28896(9) 0.63399(8) 0.0283(2) Uani 1 1 d . . . . .
C1S C 1.0061(2) 0.2289(2) 0.59434(17) 0.0594(7) Uani 1 1 d . . . . .
H1S1 H 0.9699 0.1600 0.5803 0.071 Uiso 1 1 calc R U . . .
H1S2 H 1.0705 0.2278 0.6326 0.071 Uiso 1 1 calc R U . . .
C2S C 1.0389(4) 0.2748(3) 0.5171(2) 0.126(2) Uani 1 1 d . . . . .
H2S1 H 1.1155 0.3074 0.5244 0.151 Uiso 1 1 calc R U . . .
H2S2 H 1.0336 0.2235 0.4689 0.151 Uiso 1 1 calc R U . . .
C3S C 0.9700(3) 0.3450(2) 0.50109(17) 0.0731(9) Uani 1 1 d . . . . .
H3S1 H 0.9147 0.3177 0.4557 0.088 Uiso 1 1 calc R U . . .
H3S2 H 1.0127 0.4056 0.4830 0.088 Uiso 1 1 calc R U . . .
C4S C 0.91605(17) 0.36847(14) 0.58079(12) 0.0357(4) Uani 1 1 d . . . . .
H4S1 H 0.9500 0.4333 0.6087 0.043 Uiso 1 1 calc R U . . .
H4S2 H 0.8375 0.3709 0.5694 0.043 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
Y1 O1 2.1562(12) . ?
Y1 N4 2.3426(13) . ?
Y1 N1 2.3503(13) . ?
Y1 O1S 2.3687(11) . ?
Y1 N2 2.3818(14) . ?
Y1 N3 2.3858(13) . ?
P1 C1 1.5598(18) . ?
C1 O1 1.250(2) . ?
N1 C2 1.323(2) . ?
N1 C3 1.433(2) . ?
N2 C2 1.322(2) . ?
N2 C15 1.430(2) . ?
N3 C27 1.315(2) . ?
N3 C28 1.440(2) . ?
N4 C27 1.331(2) . ?
N4 C40 1.431(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(3) . ?
C3 C8 1.409(2) . ?
C4 C5 1.399(3) . ?
C4 C9 1.517(3) . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(3) . ?
C7 H7 0.9500 . ?
C8 C12 1.524(3) . ?
C9 C10 1.513(5) . ?
C9 C11 1.523(4) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.515(3) . ?
C12 C14 1.540(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.405(3) . ?
C15 C20 1.408(3) . ?
C16 C17 1.399(3) . ?
C16 C21 1.515(3) . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(3) . ?
C19 H19 0.9500 . ?
C20 C24 1.512(3) . ?
C21 C22 1.531(3) . ?
C21 C23 1.533(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.529(3) . ?
C24 C26 1.534(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C28 C29 1.403(2) . ?
C28 C33 1.407(2) . ?
C29 C30 1.397(2) . ?
C29 C34 1.520(3) . ?
C30 C31 1.376(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.399(2) . ?
C32 H32 0.9500 . ?
C33 C37 1.518(3) . ?
C34 C36 1.524(3) . ?
C34 C35 1.533(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.525(3) . ?
C37 C39 1.532(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.402(3) . ?
C40 C41 1.408(3) . ?
C41 C42 1.396(3) . ?
C41 C46 1.514(3) . ?
C42 C43 1.382(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.369(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(3) . ?
C44 H44 0.9500 . ?
C45 C49 1.516(3) . ?
C46 C47 1.529(3) . ?
C46 C48 1.531(3) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.500(4) . ?
C49 C50 1.515(4) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O1S C1S 1.449(2) . ?
O1S C4S 1.460(2) . ?
C1S C2S 1.470(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.403(4) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.486(3) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 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
O1 Y1 N4 134.31(5) . . ?
O1 Y1 N1 107.44(5) . . ?
N4 Y1 N1 110.45(5) . . ?
O1 Y1 O1S 82.61(5) . . ?
N4 Y1 O1S 85.62(4) . . ?
N1 Y1 O1S 138.45(5) . . ?
O1 Y1 N2 105.65(5) . . ?
N4 Y1 N2 115.88(5) . . ?
N1 Y1 N2 57.31(5) . . ?
O1S Y1 N2 81.15(4) . . ?
O1 Y1 N3 95.73(5) . . ?
N4 Y1 N3 57.37(5) . . ?
N1 Y1 N3 94.16(5) . . ?
O1S Y1 N3 125.56(5) . . ?
N2 Y1 N3 148.18(5) . . ?
O1 C1 P1 178.51(17) . . ?
C1 O1 Y1 167.74(13) . . ?
C2 N1 C3 116.65(14) . . ?
C2 N1 Y1 92.27(10) . . ?
C3 N1 Y1 149.05(11) . . ?
C2 N2 C15 117.90(14) . . ?
C2 N2 Y1 90.90(10) . . ?
C15 N2 Y1 146.39(11) . . ?
C27 N3 C28 119.84(14) . . ?
C27 N3 Y1 91.45(10) . . ?
C28 N3 Y1 148.71(11) . . ?
C27 N4 C40 120.05(14) . . ?
C27 N4 Y1 92.95(10) . . ?
C40 N4 Y1 145.66(10) . . ?
N2 C2 N1 118.20(15) . . ?
N2 C2 H2 120.9 . . ?
N1 C2 H2 120.9 . . ?
C4 C3 C8 121.06(16) . . ?
C4 C3 N1 119.16(15) . . ?
C8 C3 N1 119.78(16) . . ?
C5 C4 C3 118.21(18) . . ?
C5 C4 C9 119.84(18) . . ?
C3 C4 C9 121.90(16) . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C7 C6 C5 119.71(17) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 121.39(19) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C3 118.19(18) . . ?
C7 C8 C12 118.84(17) . . ?
C3 C8 C12 122.92(16) . . ?
C10 C9 C4 111.3(3) . . ?
C10 C9 C11 108.7(2) . . ?
C4 C9 C11 112.7(2) . . ?
C10 C9 H9 108.0 . . ?
C4 C9 H9 108.0 . . ?
C11 C9 H9 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C8 112.6(2) . . ?
C13 C12 C14 109.59(18) . . ?
C8 C12 C14 110.94(18) . . ?
C13 C12 H12 107.8 . . ?
C8 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 121.12(17) . . ?
C16 C15 N2 120.35(16) . . ?
C20 C15 N2 118.53(17) . . ?
C17 C16 C15 118.11(19) . . ?
C17 C16 C21 119.36(19) . . ?
C15 C16 C21 122.52(16) . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 121.5(2) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C15 118.2(2) . . ?
C19 C20 C24 120.7(2) . . ?
C15 C20 C24 121.03(18) . . ?
C16 C21 C22 110.90(18) . . ?
C16 C21 C23 112.2(2) . . ?
C22 C21 C23 110.2(2) . . ?
C16 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C23 C21 H21 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C25 110.1(2) . . ?
C20 C24 C26 113.6(2) . . ?
C25 C24 C26 110.80(19) . . ?
C20 C24 H24 107.3 . . ?
C25 C24 H24 107.3 . . ?
C26 C24 H24 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 N4 118.17(15) . . ?
N3 C27 H27 120.9 . . ?
N4 C27 H27 120.9 . . ?
C29 C28 C33 120.43(15) . . ?
C29 C28 N3 119.70(14) . . ?
C33 C28 N3 119.78(15) . . ?
C30 C29 C28 118.95(16) . . ?
C30 C29 C34 117.92(17) . . ?
C28 C29 C34 123.11(15) . . ?
C31 C30 C29 121.06(18) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 119.72(17) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 121.59(17) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C28 118.22(17) . . ?
C32 C33 C37 119.53(16) . . ?
C28 C33 C37 122.23(15) . . ?
C29 C34 C36 111.15(18) . . ?
C29 C34 C35 110.75(18) . . ?
C36 C34 C35 110.2(2) . . ?
C29 C34 H34 108.2 . . ?
C36 C34 H34 108.2 . . ?
C35 C34 H34 108.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 C38 110.40(17) . . ?
C33 C37 C39 112.52(16) . . ?
C38 C37 C39 109.98(17) . . ?
C33 C37 H37 107.9 . . ?
C38 C37 H37 107.9 . . ?
C39 C37 H37 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 120.64(16) . . ?
C45 C40 N4 119.66(16) . . ?
C41 C40 N4 119.59(16) . . ?
C42 C41 C40 118.52(19) . . ?
C42 C41 C46 120.13(18) . . ?
C40 C41 C46 121.32(16) . . ?
C43 C42 C41 121.0(2) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 119.90(19) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 121.5(2) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C44 C45 C40 118.4(2) . . ?
C44 C45 C49 119.68(19) . . ?
C40 C45 C49 121.89(17) . . ?
C41 C46 C47 110.53(17) . . ?
C41 C46 C48 113.38(19) . . ?
C47 C46 C48 109.16(19) . . ?
C41 C46 H46 107.9 . . ?
C47 C46 H46 107.9 . . ?
C48 C46 H46 107.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C49 C50 109.8(3) . . ?
C51 C49 C45 112.8(2) . . ?
C50 C49 C45 109.7(2) . . ?
C51 C49 H49 108.1 . . ?
C50 C49 H49 108.1 . . ?
C45 C49 H49 108.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C1S O1S C4S 108.51(14) . . ?
C1S O1S Y1 126.67(12) . . ?
C4S O1S Y1 121.08(10) . . ?
O1S C1S C2S 106.35(19) . . ?
O1S C1S H1S1 110.5 . . ?
C2S C1S H1S1 110.5 . . ?
O1S C1S H1S2 110.5 . . ?
C2S C1S H1S2 110.5 . . ?
H1S1 C1S H1S2 108.6 . . ?
C3S C2S C1S 108.9(2) . . ?
C3S C2S H2S1 109.9 . . ?
C1S C2S H2S1 109.9 . . ?
C3S C2S H2S2 109.9 . . ?
C1S C2S H2S2 109.9 . . ?
H2S1 C2S H2S2 108.3 . . ?
C2S C3S C4S 107.3(2) . . ?
C2S C3S H3S1 110.3 . . ?
C4S C3S H3S1 110.3 . . ?
C2S C3S H3S2 110.3 . . ?
C4S C3S H3S2 110.3 . . ?
H3S1 C3S H3S2 108.5 . . ?
O1S C4S C3S 105.87(16) . . ?
O1S C4S H4S1 110.6 . . ?
C3S C4S H4S1 110.6 . . ?
O1S C4S H4S2 110.6 . . ?
C3S C4S H4S2 110.6 . . ?
H4S1 C4S H4S2 108.7 . . ?

_refine_diff_density_max         0.544
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_SBQC069
_database_code_depnum_ccdc_archive 'CCDC 1857888'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [Na(18-crown-6)](THF)2][Y(OCP)2{CH[N(Dipp)]2}2]*0.5THF*0.5hex
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C76 H117 N4 Na O11 P2 Y, 0.5(C4 H8 O), 0.5(C6 H14)'
_chemical_formula_sum            'C81 H128 N4 Na O11.50 P2 Y'
_chemical_formula_weight         1515.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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                   16.6407(2)
_cell_length_b                   24.6511(3)
_cell_length_c                   20.6049(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.0970(10)
_cell_angle_gamma                90
_cell_volume                     8440.02(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23771
_cell_measurement_theta_min      3.5360
_cell_measurement_theta_max      76.3200

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             3256
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.837
_shelx_estimated_absorpt_T_min   0.688
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            59552
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.586
_diffrn_reflns_theta_max         76.301
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17464
_reflns_number_gt                15437
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0382P)²+10.6988P] 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         17464
_refine_ls_number_parameters     971
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.111
_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
Y1 Y 0.76343(2) 0.59832(2) 0.21001(2) 0.01910(6) Uani 1 1 d . . . . .
O1 O 0.65802(10) 0.54323(7) 0.19828(9) 0.0323(4) Uani 1 1 d . . . . .
C1 C 0.61301(17) 0.50507(12) 0.18420(13) 0.0368(6) Uani 1 1 d . . . . .
P1 P 0.55626(7) 0.45599(5) 0.16549(5) 0.0693(3) Uani 1 1 d . . . . .
O2 O 0.87822(10) 0.64451(7) 0.22175(9) 0.0326(4) Uani 1 1 d . . . . .
C2 C 0.94754(15) 0.65784(10) 0.23807(12) 0.0301(5) Uani 1 1 d . . . . .
P2 P 1.03642(5) 0.67398(4) 0.25910(5) 0.0532(2) Uani 1 1 d . . . . .
N1 N 0.71775(11) 0.65009(8) 0.30140(9) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.77905(11) 0.56906(8) 0.32308(9) 0.0230(4) Uani 1 1 d . . . . .
N3 N 0.78848(11) 0.59424(8) 0.09466(9) 0.0236(4) Uani 1 1 d . . . . .
N4 N 0.70029(11) 0.65676(8) 0.12921(9) 0.0230(4) Uani 1 1 d . . . . .
C3 C 0.74528(13) 0.61365(9) 0.34410(11) 0.0225(4) Uani 1 1 d . . . . .
H3 H 0.740784 0.619511 0.389327 0.027 Uiso 1 1 calc R U . . .
C4 C 0.68530(14) 0.69898(9) 0.32605(11) 0.0238(4) Uani 1 1 d . . . . .
C5 C 0.60243(15) 0.70963(10) 0.31289(12) 0.0289(5) Uani 1 1 d . . . . .
C6 C 0.56947(16) 0.75628(11) 0.33835(14) 0.0371(6) Uani 1 1 d . . . . .
H6 H 0.513788 0.763503 0.330047 0.045 Uiso 1 1 calc R U . . .
C7 C 0.61588(18) 0.79252(11) 0.37556(14) 0.0397(6) Uani 1 1 d . . . . .
H7 H 0.592097 0.823886 0.393217 0.048 Uiso 1 1 calc R U . . .
C8 C 0.69688(17) 0.78256(11) 0.38667(13) 0.0354(6) Uani 1 1 d . . . . .
H8 H 0.728857 0.807876 0.411372 0.043 Uiso 1 1 calc R U . . .
C9 C 0.73326(15) 0.73622(10) 0.36258(11) 0.0270(5) Uani 1 1 d . . . . .
C10 C 0.55122(15) 0.66960(11) 0.27283(15) 0.0369(6) Uani 1 1 d . . . . .
H10 H 0.584636 0.655736 0.237486 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5286(2) 0.62116(15) 0.3139(2) 0.0624(10) Uani 1 1 d . . . . .
H11A H 0.577561 0.604854 0.334055 0.094 Uiso 1 1 calc R U . . .
H11B H 0.500200 0.594257 0.286188 0.094 Uiso 1 1 calc R U . . .
H11C H 0.493650 0.633192 0.347827 0.094 Uiso 1 1 calc R U . . .
C12 C 0.47578(18) 0.69537(14) 0.24043(18) 0.0522(8) Uani 1 1 d . . . . .
H12A H 0.441332 0.709024 0.273913 0.078 Uiso 1 1 calc R U . . .
H12B H 0.446301 0.668139 0.213934 0.078 Uiso 1 1 calc R U . . .
H12C H 0.491304 0.725472 0.212682 0.078 Uiso 1 1 calc R U . . .
C13 C 0.82352(15) 0.72877(10) 0.37632(12) 0.0313(5) Uani 1 1 d . . . . .
H13 H 0.838637 0.692461 0.359093 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8443(2) 0.72902(14) 0.44959(15) 0.0498(8) Uani 1 1 d . . . . .
H14A H 0.831577 0.764638 0.467512 0.075 Uiso 1 1 calc R U . . .
H14B H 0.901827 0.721559 0.457669 0.075 Uiso 1 1 calc R U . . .
H14C H 0.812841 0.701039 0.470518 0.075 Uiso 1 1 calc R U . . .
C15 C 0.87224(19) 0.77155(14) 0.3424(2) 0.0545(8) Uani 1 1 d . . . . .
H15A H 0.862936 0.767939 0.295180 0.082 Uiso 1 1 calc R U . . .
H15B H 0.929596 0.766476 0.354119 0.082 Uiso 1 1 calc R U . . .
H15C H 0.855529 0.807759 0.355907 0.082 Uiso 1 1 calc R U . . .
C16 C 0.80440(14) 0.52779(9) 0.36807(11) 0.0249(5) Uani 1 1 d . . . . .
C17 C 0.74914(16) 0.48843(10) 0.38802(12) 0.0309(5) Uani 1 1 d . . . . .
C18 C 0.77709(18) 0.44745(12) 0.43033(14) 0.0409(6) Uani 1 1 d . . . . .
H18 H 0.740295 0.421058 0.444490 0.049 Uiso 1 1 calc R U . . .
C19 C 0.8570(2) 0.44440(12) 0.45207(15) 0.0464(7) Uani 1 1 d . . . . .
H19 H 0.874757 0.416357 0.481060 0.056 Uiso 1 1 calc R U . . .
C20 C 0.91099(18) 0.48243(12) 0.43133(14) 0.0393(6) Uani 1 1 d . . . . .
H20 H 0.965952 0.479942 0.446078 0.047 Uiso 1 1 calc R U . . .
C21 C 0.88684(15) 0.52429(10) 0.38937(12) 0.0295(5) Uani 1 1 d . . . . .
C22 C 0.66127(16) 0.48894(11) 0.36429(13) 0.0339(5) Uani 1 1 d . . . . .
H22 H 0.655523 0.514629 0.326757 0.041 Uiso 1 1 calc R U . . .
C23 C 0.63143(19) 0.43332(13) 0.34057(17) 0.0472(7) Uani 1 1 d . . . . .
H23A H 0.667036 0.419459 0.308025 0.071 Uiso 1 1 calc R U . . .
H23B H 0.576616 0.436703 0.321100 0.071 Uiso 1 1 calc R U . . .
H23C H 0.631524 0.408149 0.377391 0.071 Uiso 1 1 calc R U . . .
C24 C 0.6079(2) 0.50929(16) 0.41663(18) 0.0565(8) Uani 1 1 d . . . . .
H24A H 0.612402 0.484810 0.454124 0.085 Uiso 1 1 calc R U . . .
H24B H 0.551834 0.510360 0.399403 0.085 Uiso 1 1 calc R U . . .
H24C H 0.624925 0.545821 0.430128 0.085 Uiso 1 1 calc R U . . .
C25 C 0.94679(15) 0.56633(10) 0.36953(12) 0.0302(5) Uani 1 1 d . . . . .
H25 H 0.924645 0.583685 0.328498 0.036 Uiso 1 1 calc R U . . .
C26 C 1.02999(17) 0.54309(13) 0.35629(16) 0.0439(7) Uani 1 1 d . . . . .
H26A H 1.056008 0.529780 0.397024 0.066 Uiso 1 1 calc R U . . .
H26B H 1.063246 0.571563 0.338185 0.066 Uiso 1 1 calc R U . . .
H26C H 1.023792 0.513094 0.325199 0.066 Uiso 1 1 calc R U . . .
C27 C 0.95640(18) 0.61052(11) 0.42115(14) 0.0387(6) Uani 1 1 d . . . . .
H27A H 0.903411 0.625292 0.429977 0.058 Uiso 1 1 calc R U . . .
H27B H 0.990560 0.639586 0.405486 0.058 Uiso 1 1 calc R U . . .
H27C H 0.981399 0.595099 0.461166 0.058 Uiso 1 1 calc R U . . .
C28 C 0.73740(14) 0.63370(9) 0.08093(11) 0.0243(4) Uani 1 1 d . . . . .
C29 C 0.83246(15) 0.57105(10) 0.04378(11) 0.0263(5) Uani 1 1 d . . . . .
C30 C 0.80720(16) 0.52101(10) 0.01637(12) 0.0316(5) Uani 1 1 d . . . . .
C31 C 0.85072(19) 0.49832(11) -0.03268(13) 0.0391(6) Uani 1 1 d . . . . .
H31 H 0.833505 0.464907 -0.051720 0.047 Uiso 1 1 calc R U . . .
C32 C 0.91843(19) 0.52351(13) -0.05412(14) 0.0433(7) Uani 1 1 d . . . . .
H32 H 0.947280 0.507678 -0.087866 0.052 Uiso 1 1 calc R U . . .
C33 C 0.94396(17) 0.57187(13) -0.02623(13) 0.0404(6) Uani 1 1 d . . . . .
H33 H 0.990675 0.589007 -0.041120 0.049 Uiso 1 1 calc R U . . .
C34 C 0.90279(16) 0.59617(11) 0.02332(12) 0.0315(5) Uani 1 1 d . . . . .
C35 C 0.73151(18) 0.49292(11) 0.03671(13) 0.0392(6) Uani 1 1 d . . . . .
H35 H 0.719076 0.507382 0.080388 0.047 Uiso 1 1 calc R U . . .
C36 C 0.6608(2) 0.50680(16) -0.01020(18) 0.0585(9) Uani 1 1 d . . . . .
H36A H 0.656548 0.546288 -0.014672 0.088 Uiso 1 1 calc R U . . .
H36B H 0.611116 0.492439 0.006575 0.088 Uiso 1 1 calc R U . . .
H36C H 0.669309 0.490624 -0.052734 0.088 Uiso 1 1 calc R U . . .
C37 C 0.7411(2) 0.43111(13) 0.04314(17) 0.0574(9) Uani 1 1 d . . . . .
H37A H 0.744389 0.415020 -0.000123 0.086 Uiso 1 1 calc R U . . .
H37B H 0.694582 0.416039 0.064168 0.086 Uiso 1 1 calc R U . . .
H37C H 0.790351 0.422848 0.069489 0.086 Uiso 1 1 calc R U . . .
C38 C 0.93539(17) 0.64824(12) 0.05394(13) 0.0395(6) Uani 1 1 d . . . . .
H38 H 0.906036 0.654874 0.094276 0.047 Uiso 1 1 calc R U . . .
C39 C 0.9198(2) 0.69645(13) 0.00895(16) 0.0521(8) Uani 1 1 d . . . . .
H39A H 0.948850 0.691362 -0.030736 0.078 Uiso 1 1 calc R U . . .
H39B H 0.938584 0.729735 0.030914 0.078 Uiso 1 1 calc R U . . .
H39C H 0.862008 0.699304 -0.002315 0.078 Uiso 1 1 calc R U . . .
C40 C 1.0257(2) 0.64429(17) 0.07373(18) 0.0605(10) Uani 1 1 d . . . . .
H40A H 1.035209 0.613021 0.102486 0.091 Uiso 1 1 calc R U . . .
H40B H 1.043110 0.677507 0.096537 0.091 Uiso 1 1 calc R U . . .
H40C H 1.056310 0.639842 0.034756 0.091 Uiso 1 1 calc R U . . .
C41 C 0.64030(14) 0.69628(10) 0.11194(11) 0.0275(5) Uani 1 1 d . . . . .
C42 C 0.56849(16) 0.68126(12) 0.07689(14) 0.0375(6) Uani 1 1 d . . . . .
C43 C 0.5131(2) 0.72189(15) 0.05955(18) 0.0569(9) Uani 1 1 d . . . . .
H43 H 0.464527 0.712424 0.035972 0.068 Uiso 1 1 calc R U . . .
C44 C 0.5270(2) 0.77510(15) 0.07562(19) 0.0615(10) Uani 1 1 d . . . . .
H44 H 0.489170 0.802205 0.062072 0.074 Uiso 1 1 calc R U . . .
C45 C 0.5970(2) 0.78936(12) 0.11195(16) 0.0472(7) Uani 1 1 d . . . . .
H45 H 0.606015 0.826249 0.123533 0.057 Uiso 1 1 calc R U . . .
C46 C 0.65369(15) 0.75045(10) 0.13149(12) 0.0307(5) Uani 1 1 d . . . . .
C47 C 0.54643(17) 0.62274(13) 0.05997(14) 0.0407(6) Uani 1 1 d . . . . .
H47 H 0.596051 0.600135 0.066859 0.049 Uiso 1 1 calc R U . . .
C48 C 0.5163(2) 0.61672(17) -0.01084(16) 0.0577(9) Uani 1 1 d . . . . .
H48A H 0.464727 0.635617 -0.017767 0.087 Uiso 1 1 calc R U . . .
H48B H 0.509085 0.578170 -0.021216 0.087 Uiso 1 1 calc R U . . .
H48C H 0.555682 0.632500 -0.039064 0.087 Uiso 1 1 calc R U . . .
C49 C 0.4832(2) 0.60072(15) 0.10395(17) 0.0570(9) Uani 1 1 d . . . . .
H49A H 0.504155 0.602075 0.149294 0.086 Uiso 1 1 calc R U . . .
H49B H 0.470517 0.563096 0.091954 0.086 Uiso 1 1 calc R U . . .
H49C H 0.434350 0.622845 0.098857 0.086 Uiso 1 1 calc R U . . .
C50 C 0.73011(15) 0.76586(10) 0.17050(12) 0.0307(5) Uani 1 1 d . . . . .
H50 H 0.744188 0.735139 0.200708 0.037 Uiso 1 1 calc R U . . .
C51 C 0.79981(19) 0.77326(13) 0.12637(16) 0.0487(7) Uani 1 1 d . . . . .
H51A H 0.806720 0.740111 0.101020 0.073 Uiso 1 1 calc R U . . .
H51B H 0.849270 0.780675 0.152873 0.073 Uiso 1 1 calc R U . . .
H51C H 0.788300 0.803768 0.096814 0.073 Uiso 1 1 calc R U . . .
C52 C 0.7195(2) 0.81665(11) 0.21199(14) 0.0408(6) Uani 1 1 d . . . . .
H52A H 0.709391 0.848055 0.183554 0.061 Uiso 1 1 calc R U . . .
H52B H 0.768492 0.822851 0.239533 0.061 Uiso 1 1 calc R U . . .
H52C H 0.673790 0.811528 0.239432 0.061 Uiso 1 1 calc R U . . .
O3 O 0.84172(10) 0.51852(7) 0.20333(9) 0.0315(4) Uani 1 1 d D . . . .
C53 C 0.81386(16) 0.46477(10) 0.21926(13) 0.0327(5) Uani 1 1 d D . . . .
H53A H 0.780967 0.449014 0.182475 0.039 Uiso 1 1 calc R U . . .
H53B H 0.781312 0.465770 0.258063 0.039 Uiso 1 1 calc R U . . .
C54 C 0.89007(18) 0.43239(12) 0.23263(17) 0.0459(7) Uani 1 1 d D . . . .
H54A H 0.881136 0.393348 0.223564 0.055 Uiso 1 1 calc R U . . .
H54B H 0.911003 0.436850 0.278211 0.055 Uiso 1 1 calc R U . . .
C55 C 0.94688(18) 0.45728(11) 0.18538(17) 0.0447(7) Uani 1 1 d D . . . .
H55A H 1.003791 0.451569 0.200324 0.054 Uiso 1 1 calc R U . . .
H55B H 0.937758 0.441685 0.141314 0.054 Uiso 1 1 calc R U . . .
C56 C 0.92525(15) 0.51653(10) 0.18604(13) 0.0333(5) Uani 1 1 d D . . . .
H56A H 0.960192 0.536326 0.218453 0.040 Uiso 1 1 calc R U . . .
H56B H 0.931320 0.532954 0.142736 0.040 Uiso 1 1 calc R U . . .
Na1 Na 0.22662(6) 0.85888(4) 0.19551(5) 0.0359(2) Uani 1 1 d . . . . .
O101 O 0.22679(13) 0.84636(10) 0.31684(10) 0.0482(5) Uani 1 1 d . . . . .
O102 O 0.37006(12) 0.87414(8) 0.26324(10) 0.0430(5) Uani 1 1 d . . . . .
O103 O 0.34504(13) 0.88801(8) 0.13415(10) 0.0426(5) Uani 1 1 d . . . . .
O104 O 0.21955(14) 0.86649(11) 0.05093(16) 0.0681(7) Uani 1 1 d . . . . .
O105 O 0.09679(14) 0.80901(11) 0.10956(13) 0.0609(6) Uani 1 1 d . . . . .
O106 O 0.08915(12) 0.84812(9) 0.23784(11) 0.0470(5) Uani 1 1 d . . . . .
O107 O 0.27271(12) 0.76932(8) 0.18439(11) 0.0447(5) Uani 1 1 d . . . . .
O108 O 0.20379(14) 0.95450(9) 0.20601(12) 0.0518(5) Uani 1 1 d . . . . .
C101 C 0.2953(2) 0.86484(16) 0.35546(16) 0.0540(8) Uani 1 1 d . . . . .
H10A H 0.294713 0.849717 0.399943 0.065 Uiso 1 1 calc R U . . .
H10B H 0.295154 0.904925 0.358422 0.065 Uiso 1 1 calc R U . . .
C102 C 0.3677(2) 0.84582(15) 0.32294(16) 0.0507(8) Uani 1 1 d . . . . .
H10C H 0.416890 0.853402 0.350618 0.061 Uiso 1 1 calc R U . . .
H10D H 0.364380 0.806256 0.315025 0.061 Uiso 1 1 calc R U . . .
C103 C 0.42646(17) 0.85230(12) 0.22144(17) 0.0442(7) Uani 1 1 d . . . . .
H10E H 0.411715 0.814587 0.209341 0.053 Uiso 1 1 calc R U . . .
H10F H 0.480953 0.852105 0.243250 0.053 Uiso 1 1 calc R U . . .
C104 C 0.42499(18) 0.88731(13) 0.16265(17) 0.0485(7) Uani 1 1 d . . . . .
H10G H 0.442116 0.924590 0.174746 0.058 Uiso 1 1 calc R U . . .
H10H H 0.462500 0.872890 0.131184 0.058 Uiso 1 1 calc R U . . .
C105 C 0.3415(2) 0.91160(16) 0.07204(16) 0.0603(10) Uani 1 1 d . . . . .
H10I H 0.370227 0.888377 0.041672 0.072 Uiso 1 1 calc R U . . .
H10J H 0.367996 0.947564 0.073906 0.072 Uiso 1 1 calc R U . . .
C106 C 0.2559(2) 0.91771(14) 0.04846(16) 0.0568(9) Uani 1 1 d . . . . .
H10K H 0.228103 0.943637 0.076308 0.068 Uiso 1 1 calc R U . . .
H10L H 0.252610 0.931641 0.003330 0.068 Uiso 1 1 calc R U . . .
C107 C 0.1408(2) 0.86300(17) 0.01994(19) 0.0613(9) Uani 1 1 d . . . . .
H10M H 0.143970 0.862954 -0.027900 0.074 Uiso 1 1 calc R U . . .
H10N H 0.107634 0.894281 0.032370 0.074 Uiso 1 1 calc R U . . .
C108 C 0.1047(2) 0.81110(15) 0.04220(18) 0.0558(8) Uani 1 1 d . . . . .
H10O H 0.050926 0.806472 0.019907 0.067 Uiso 1 1 calc R U . . .
H10P H 0.138827 0.780463 0.029272 0.067 Uiso 1 1 calc R U . . .
C109 C 0.0294(2) 0.83727(16) 0.13090(18) 0.0567(8) Uani 1 1 d . . . . .
H10Q H -0.019829 0.825356 0.105761 0.068 Uiso 1 1 calc R U . . .
H10R H 0.036267 0.876693 0.123931 0.068 Uiso 1 1 calc R U . . .
C110 C 0.02134(17) 0.82598(13) 0.20201(17) 0.0477(7) Uani 1 1 d . . . . .
H11D H -0.028742 0.842611 0.216612 0.057 Uiso 1 1 calc R U . . .
H11E H 0.018548 0.786367 0.209441 0.057 Uiso 1 1 calc R U . . .
C111 C 0.0859(2) 0.83561(14) 0.30562(16) 0.0511(8) Uani 1 1 d . . . . .
H11F H 0.090691 0.795959 0.312398 0.061 Uiso 1 1 calc R U . . .
H11G H 0.033897 0.847721 0.321795 0.061 Uiso 1 1 calc R U . . .
C112 C 0.1537(2) 0.86414(16) 0.34149(17) 0.0569(9) Uani 1 1 d . . . . .
H11H H 0.148028 0.903846 0.335686 0.068 Uiso 1 1 calc R U . . .
H11I H 0.153164 0.855914 0.388495 0.068 Uiso 1 1 calc R U . . .
C113 C 0.2302(3) 0.72782(15) 0.2161(2) 0.0759(13) Uani 1 1 d . . . . .
H11J H 0.172359 0.736950 0.216678 0.091 Uiso 1 1 calc R U . . .
H11K H 0.251974 0.723252 0.261434 0.091 Uiso 1 1 calc R U . . .
C114 C 0.2420(2) 0.67649(14) 0.1775(3) 0.0765(14) Uani 1 1 d . . . . .
H11L H 0.288891 0.655640 0.195521 0.092 Uiso 1 1 calc R U . . .
H11M H 0.193504 0.653183 0.177375 0.092 Uiso 1 1 calc R U . . .
C115 C 0.2560(3) 0.69665(16) 0.1109(2) 0.0737(12) Uani 1 1 d . . . . .
H11N H 0.204512 0.703078 0.085717 0.088 Uiso 1 1 calc R U . . .
H11O H 0.288919 0.670774 0.086970 0.088 Uiso 1 1 calc R U . . .
C116 C 0.3005(2) 0.74885(13) 0.12429(17) 0.0493(7) Uani 1 1 d . . . . .
H11P H 0.359212 0.742301 0.128172 0.059 Uiso 1 1 calc R U . . .
H11Q H 0.288789 0.775132 0.088688 0.059 Uiso 1 1 calc R U . . .
C117 C 0.2698(2) 0.99004(15) 0.2200(3) 0.0766(13) Uani 1 1 d . . . . .
H11R H 0.280496 1.012561 0.181598 0.092 Uiso 1 1 calc R U . . .
H11S H 0.319049 0.969226 0.232782 0.092 Uiso 1 1 calc R U . . .
C118 C 0.2449(3) 1.0248(2) 0.2750(3) 0.107(2) Uani 1 1 d . . . . .
H11T H 0.269999 1.061129 0.273384 0.129 Uiso 1 1 calc R U . . .
H11U H 0.260286 1.007752 0.317418 0.129 Uiso 1 1 calc R U . . .
C119 C 0.1546(3) 1.02861(19) 0.2649(3) 0.0911(16) Uani 1 1 d . . . . .
H11V H 0.138519 1.064734 0.247675 0.109 Uiso 1 1 calc R U . . .
H11W H 0.128299 1.022372 0.306151 0.109 Uiso 1 1 calc R U . . .
C120 C 0.1321(2) 0.98459(15) 0.2160(2) 0.0625(10) Uani 1 1 d . . . . .
H12D H 0.090308 0.960598 0.232946 0.075 Uiso 1 1 calc R U . . .
H12E H 0.110736 1.000795 0.174634 0.075 Uiso 1 1 calc R U . . .
O1S O 0.2776(6) 0.1400(5) 0.1025(6) 0.135(3) Uani 0.5 1 d D . P A 1
C1S C 0.3152(7) 0.1775(6) 0.0648(7) 0.098(4) Uani 0.5 1 d D . P A 1
H1S1 H 0.316467 0.165072 0.019195 0.118 Uiso 0.5 1 calc R U P A 1
H1S2 H 0.370941 0.184514 0.082016 0.118 Uiso 0.5 1 calc R U P A 1
C2S C 0.2632(14) 0.2277(7) 0.0699(10) 0.200(16) Uani 0.5 1 d D . P A 1
H2S1 H 0.259745 0.248504 0.028727 0.240 Uiso 0.5 1 calc R U P A 1
H2S2 H 0.283095 0.251703 0.105818 0.240 Uiso 0.5 1 calc R U P A 1
C3S C 0.1832(11) 0.2018(10) 0.0839(14) 0.228(17) Uani 0.5 1 d D . P A 1
H3S1 H 0.153267 0.226031 0.112364 0.274 Uiso 0.5 1 calc R U P A 1
H3S2 H 0.150565 0.197003 0.042721 0.274 Uiso 0.5 1 calc R U P A 1
C4S C 0.1949(7) 0.1495(7) 0.1154(7) 0.123(6) Uani 0.5 1 d D . P A 1
H4S1 H 0.186842 0.151565 0.162579 0.147 Uiso 0.5 1 calc R U P A 1
H4S2 H 0.158939 0.121435 0.095363 0.147 Uiso 0.5 1 calc R U P A 1
C1T C 0.3438(13) 0.2359(6) 0.0584(9) 0.176(11) Uani 0.5 1 d D . P B 2
H1T1 H 0.374259 0.264707 0.081447 0.264 Uiso 0.5 1 calc R U P B 2
H1T2 H 0.380086 0.205835 0.049306 0.264 Uiso 0.5 1 calc R U P B 2
H1T3 H 0.319817 0.250171 0.017409 0.264 Uiso 0.5 1 calc R U P B 2
C2T C 0.2793(19) 0.2162(10) 0.0993(9) 0.28(2) Uani 0.5 1 d D . P B 2
H2T1 H 0.303142 0.201976 0.140928 0.332 Uiso 0.5 1 calc R U P B 2
H2T2 H 0.242696 0.246441 0.108937 0.332 Uiso 0.5 1 calc R U P B 2
C3T C 0.2339(15) 0.1727(6) 0.0639(8) 0.228(17) Uani 0.5 1 d D . P B 2
H3T1 H 0.257639 0.166862 0.021426 0.273 Uiso 0.5 1 calc R U P B 2
H3T2 H 0.177601 0.184840 0.055259 0.273 Uiso 0.5 1 calc R U P B 2
C4T C 0.2337(16) 0.1197(10) 0.1001(18) 0.53(6) Uani 0.5 1 d D . P B 2
H4T1 H 0.237893 0.125872 0.147697 0.637 Uiso 0.5 1 calc R U P B 2
H4T2 H 0.278924 0.096411 0.088016 0.637 Uiso 0.5 1 calc R U P B 2
C5T C 0.1523(12) 0.0939(6) 0.0790(8) 0.181(9) Uani 0.5 1 d D . P B 2
H5T1 H 0.161821 0.060543 0.053721 0.217 Uiso 0.5 1 calc R U P B 2
H5T2 H 0.123958 0.083304 0.118119 0.217 Uiso 0.5 1 calc R U P B 2
C6T C 0.1025(13) 0.1299(11) 0.0405(8) 0.245(16) Uani 0.5 1 d D . P B 2
H6T1 H 0.051411 0.112010 0.028054 0.367 Uiso 0.5 1 calc R U P B 2
H6T2 H 0.092034 0.162683 0.065657 0.367 Uiso 0.5 1 calc R U P B 2
H6T3 H 0.129884 0.139930 0.001281 0.367 Uiso 0.5 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
Y1 O1 2.2211(16) . ?
Y1 O2 2.2258(17) . ?
Y1 O3 2.3676(16) . ?
Y1 N4 2.4003(19) . ?
Y1 N1 2.4305(18) . ?
Y1 N3 2.4371(18) . ?
Y1 N2 2.4393(18) . ?
Y1 C28 2.810(2) . ?
Y1 C3 2.821(2) . ?
O1 C1 1.227(3) . ?
C1 P1 1.570(3) . ?
O2 C2 1.229(3) . ?
C2 P2 1.570(3) . ?
N1 C3 1.322(3) . ?
N1 C4 1.425(3) . ?
N2 C3 1.318(3) . ?
N2 C16 1.425(3) . ?
N3 C28 1.313(3) . ?
N3 C29 1.430(3) . ?
N4 C28 1.327(3) . ?
N4 C41 1.426(3) . ?
C3 H3 0.9500 . ?
C4 C9 1.407(3) . ?
C4 C5 1.416(3) . ?
C5 C6 1.389(3) . ?
C5 C10 1.518(4) . ?
C6 C7 1.385(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.524(3) . ?
C10 C11 1.522(5) . ?
C10 C12 1.528(4) . ?
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 C15 1.523(4) . ?
C13 C14 1.531(4) . ?
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 C17 1.413(3) . ?
C16 C21 1.420(3) . ?
C17 C18 1.398(4) . ?
C17 C22 1.517(4) . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.510(4) . ?
C22 C24 1.519(4) . ?
C22 C23 1.529(4) . ?
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 . ?
C25 C27 1.525(4) . ?
C25 C26 1.536(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C34 1.409(3) . ?
C29 C30 1.411(3) . ?
C30 C31 1.392(4) . ?
C30 C35 1.516(4) . ?
C31 C32 1.380(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(3) . ?
C33 H33 0.9500 . ?
C34 C38 1.518(4) . ?
C35 C36 1.520(5) . ?
C35 C37 1.537(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.521(4) . ?
C38 C40 1.539(4) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.409(4) . ?
C41 C42 1.412(4) . ?
C42 C43 1.394(4) . ?
C42 C47 1.524(4) . ?
C43 C44 1.370(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(4) . ?
C45 H45 0.9500 . ?
C46 C50 1.516(4) . ?
C47 C48 1.524(4) . ?
C47 C49 1.525(5) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.523(4) . ?
C50 C52 1.532(3) . ?
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 . ?
O3 C53 1.447(3) . ?
O3 C56 1.454(3) . ?
C53 C54 1.511(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.522(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.505(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
Na1 O107 2.352(2) . ?
Na1 O108 2.399(2) . ?
Na1 O103 2.503(2) . ?
Na1 O106 2.506(2) . ?
Na1 O101 2.519(2) . ?
Na1 O102 2.725(2) . ?
Na1 O104 2.981(3) . ?
Na1 O105 2.984(3) . ?
O101 C112 1.413(4) . ?
O101 C101 1.429(4) . ?
O102 C103 1.414(4) . ?
O102 C102 1.417(4) . ?
O103 C105 1.404(4) . ?
O103 C104 1.425(4) . ?
O104 C106 1.402(4) . ?
O104 C107 1.429(4) . ?
O105 C108 1.402(4) . ?
O105 C109 1.410(4) . ?
O106 C110 1.423(4) . ?
O106 C111 1.434(4) . ?
O107 C113 1.422(4) . ?
O107 C116 1.436(4) . ?
O108 C117 1.423(4) . ?
O108 C120 1.430(4) . ?
C101 C102 1.485(5) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.486(5) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.488(5) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.496(5) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.504(5) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C111 C112 1.491(5) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C112 H11I 0.9900 . ?
C113 C114 1.512(6) . ?
C113 H11J 0.9900 . ?
C113 H11K 0.9900 . ?
C114 C115 1.490(7) . ?
C114 H11L 0.9900 . ?
C114 H11M 0.9900 . ?
C115 C116 1.503(5) . ?
C115 H11N 0.9900 . ?
C115 H11O 0.9900 . ?
C116 H11P 0.9900 . ?
C116 H11Q 0.9900 . ?
C117 C118 1.498(7) . ?
C117 H11R 0.9900 . ?
C117 H11S 0.9900 . ?
C118 C119 1.509(7) . ?
C118 H11T 0.9900 . ?
C118 H11U 0.9900 . ?
C119 C120 1.513(6) . ?
C119 H11V 0.9900 . ?
C119 H11W 0.9900 . ?
C120 H12D 0.9900 . ?
C120 H12E 0.9900 . ?
O1S C1S 1.380(13) . ?
O1S C4S 1.436(13) . ?
C1S C2S 1.517(17) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.519(17) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.450(16) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C1T C2T 1.481(18) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C3T 1.480(16) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.505(18) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T C5T 1.539(17) . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
C5T C6T 1.427(15) . ?
C5T H5T1 0.9900 . ?
C5T H5T2 0.9900 . ?
C6T H6T1 0.9800 . ?
C6T H6T2 0.9800 . ?
C6T H6T3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O2 173.06(7) . . ?
O1 Y1 O3 85.38(7) . . ?
O2 Y1 O3 87.69(7) . . ?
O1 Y1 N4 88.74(7) . . ?
O2 Y1 N4 96.27(7) . . ?
O3 Y1 N4 132.85(6) . . ?
O1 Y1 N1 97.30(6) . . ?
O2 Y1 N1 87.11(6) . . ?
O3 Y1 N1 132.64(6) . . ?
N4 Y1 N1 94.51(6) . . ?
O1 Y1 N3 92.54(6) . . ?
O2 Y1 N3 86.34(6) . . ?
O3 Y1 N3 77.61(6) . . ?
N4 Y1 N3 55.94(6) . . ?
N1 Y1 N3 148.69(6) . . ?
O1 Y1 N2 88.04(6) . . ?
O2 Y1 N2 90.05(6) . . ?
O3 Y1 N2 77.24(6) . . ?
N4 Y1 N2 149.31(6) . . ?
N1 Y1 N2 55.73(6) . . ?
N3 Y1 N2 154.71(6) . . ?
O1 Y1 C28 90.37(6) . . ?
O2 Y1 C28 91.81(6) . . ?
O3 Y1 C28 105.08(6) . . ?
N4 Y1 C28 28.12(7) . . ?
N1 Y1 C28 122.11(6) . . ?
N3 Y1 C28 27.82(7) . . ?
N2 Y1 C28 177.08(7) . . ?
O1 Y1 C3 93.60(6) . . ?
O2 Y1 C3 87.80(6) . . ?
O3 Y1 C3 104.87(6) . . ?
N4 Y1 C3 122.20(6) . . ?
N1 Y1 C3 27.91(6) . . ?
N3 Y1 C3 173.55(6) . . ?
N2 Y1 C3 27.83(6) . . ?
C28 Y1 C3 150.02(7) . . ?
C1 O1 Y1 164.26(19) . . ?
O1 C1 P1 179.2(3) . . ?
C2 O2 Y1 162.57(18) . . ?
O2 C2 P2 179.2(2) . . ?
C3 N1 C4 117.49(18) . . ?
C3 N1 Y1 92.70(13) . . ?
C4 N1 Y1 149.37(14) . . ?
C3 N2 C16 119.87(19) . . ?
C3 N2 Y1 92.40(13) . . ?
C16 N2 Y1 147.68(14) . . ?
C28 N3 C29 119.30(19) . . ?
C28 N3 Y1 92.11(13) . . ?
C29 N3 Y1 148.52(15) . . ?
C28 N4 C41 116.96(19) . . ?
C28 N4 Y1 93.38(14) . . ?
C41 N4 Y1 149.02(15) . . ?
N2 C3 N1 119.1(2) . . ?
N2 C3 Y1 59.76(11) . . ?
N1 C3 Y1 59.39(11) . . ?
N2 C3 H3 120.4 . . ?
N1 C3 H3 120.4 . . ?
Y1 C3 H3 178.1 . . ?
C9 C4 C5 120.0(2) . . ?
C9 C4 N1 121.8(2) . . ?
C5 C4 N1 118.2(2) . . ?
C6 C5 C4 118.8(2) . . ?
C6 C5 C10 121.5(2) . . ?
C4 C5 C10 119.7(2) . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C6 119.2(2) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 121.7(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C4 118.6(2) . . ?
C8 C9 C13 118.3(2) . . ?
C4 C9 C13 123.0(2) . . ?
C5 C10 C11 110.8(3) . . ?
C5 C10 C12 113.0(2) . . ?
C11 C10 C12 110.3(3) . . ?
C5 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 . . ?
C15 C13 C9 112.0(2) . . ?
C15 C13 C14 110.7(3) . . ?
C9 C13 C14 110.5(2) . . ?
C15 C13 H13 107.8 . . ?
C9 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
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 . . ?
C17 C16 C21 120.1(2) . . ?
C17 C16 N2 120.3(2) . . ?
C21 C16 N2 119.4(2) . . ?
C18 C17 C16 118.5(2) . . ?
C18 C17 C22 119.3(2) . . ?
C16 C17 C22 122.1(2) . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 118.6(2) . . ?
C20 C21 C25 120.3(2) . . ?
C16 C21 C25 121.1(2) . . ?
C17 C22 C24 111.4(2) . . ?
C17 C22 C23 112.7(2) . . ?
C24 C22 C23 109.3(3) . . ?
C17 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 . . ?
C21 C25 C27 110.3(2) . . ?
C21 C25 C26 114.0(2) . . ?
C27 C25 C26 109.2(2) . . ?
C21 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 118.6(2) . . ?
N3 C28 Y1 60.07(12) . . ?
N4 C28 Y1 58.50(12) . . ?
C34 C29 C30 119.9(2) . . ?
C34 C29 N3 120.7(2) . . ?
C30 C29 N3 119.3(2) . . ?
C31 C30 C29 119.1(2) . . ?
C31 C30 C35 119.3(2) . . ?
C29 C30 C35 121.5(2) . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 119.6(2) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 121.5(3) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C29 118.6(2) . . ?
C33 C34 C38 119.3(2) . . ?
C29 C34 C38 122.1(2) . . ?
C30 C35 C36 110.3(2) . . ?
C30 C35 C37 113.1(3) . . ?
C36 C35 C37 110.5(3) . . ?
C30 C35 H35 107.5 . . ?
C36 C35 H35 107.5 . . ?
C37 C35 H35 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C39 111.2(2) . . ?
C34 C38 C40 112.3(3) . . ?
C39 C38 C40 110.0(3) . . ?
C34 C38 H38 107.7 . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 120.7(2) . . ?
C46 C41 N4 118.6(2) . . ?
C42 C41 N4 120.7(2) . . ?
C43 C42 C41 118.1(3) . . ?
C43 C42 C47 118.3(3) . . ?
C41 C42 C47 123.5(2) . . ?
C44 C43 C42 121.7(3) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 119.8(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C41 118.5(2) . . ?
C45 C46 C50 121.2(2) . . ?
C41 C46 C50 120.3(2) . . ?
C48 C47 C42 112.0(3) . . ?
C48 C47 C49 109.4(3) . . ?
C42 C47 C49 111.5(3) . . ?
C48 C47 H47 107.9 . . ?
C42 C47 H47 107.9 . . ?
C49 C47 H47 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 C51 110.9(2) . . ?
C46 C50 C52 112.5(2) . . ?
C51 C50 C52 110.5(2) . . ?
C46 C50 H50 107.6 . . ?
C51 C50 H50 107.6 . . ?
C52 C50 H50 107.6 . . ?
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 . . ?
C53 O3 C56 110.30(18) . . ?
C53 O3 Y1 124.30(14) . . ?
C56 O3 Y1 125.34(14) . . ?
O3 C53 C54 104.4(2) . . ?
O3 C53 H53A 110.9 . . ?
C54 C53 H53A 110.9 . . ?
O3 C53 H53B 110.9 . . ?
C54 C53 H53B 110.9 . . ?
H53A C53 H53B 108.9 . . ?
C53 C54 C55 102.4(2) . . ?
C53 C54 H54A 111.3 . . ?
C55 C54 H54A 111.3 . . ?
C53 C54 H54B 111.3 . . ?
C55 C54 H54B 111.3 . . ?
H54A C54 H54B 109.2 . . ?
C56 C55 C54 103.2(2) . . ?
C56 C55 H55A 111.1 . . ?
C54 C55 H55A 111.1 . . ?
C56 C55 H55B 111.1 . . ?
C54 C55 H55B 111.1 . . ?
H55A C55 H55B 109.1 . . ?
O3 C56 C55 105.5(2) . . ?
O3 C56 H56A 110.6 . . ?
C55 C56 H56A 110.6 . . ?
O3 C56 H56B 110.6 . . ?
C55 C56 H56B 110.6 . . ?
H56A C56 H56B 108.8 . . ?
O107 Na1 O108 170.02(9) . . ?
O107 Na1 O103 87.15(7) . . ?
O108 Na1 O103 84.06(8) . . ?
O107 Na1 O106 104.07(8) . . ?
O108 Na1 O106 85.45(8) . . ?
O103 Na1 O106 164.68(9) . . ?
O107 Na1 O101 89.93(8) . . ?
O108 Na1 O101 91.29(9) . . ?
O103 Na1 O101 125.29(8) . . ?
O106 Na1 O101 66.03(8) . . ?
O107 Na1 O102 84.16(8) . . ?
O108 Na1 O102 87.53(8) . . ?
O103 Na1 O102 61.80(7) . . ?
O106 Na1 O102 128.84(8) . . ?
O101 Na1 O102 63.56(7) . . ?
O107 Na1 O104 87.54(8) . . ?
O108 Na1 O104 91.74(9) . . ?
O103 Na1 O104 57.78(7) . . ?
O106 Na1 O104 111.53(8) . . ?
O101 Na1 O104 175.93(8) . . ?
O102 Na1 O104 119.29(7) . . ?
O107 Na1 O105 77.58(8) . . ?
O108 Na1 O105 110.20(9) . . ?
O103 Na1 O105 112.52(8) . . ?
O106 Na1 O105 61.16(7) . . ?
O101 Na1 O105 120.04(8) . . ?
O102 Na1 O105 161.25(8) . . ?
O104 Na1 O105 56.25(7) . . ?
C112 O101 C101 112.2(3) . . ?
C112 O101 Na1 111.3(2) . . ?
C101 O101 Na1 118.14(19) . . ?
C103 O102 C102 113.1(2) . . ?
C103 O102 Na1 103.14(17) . . ?
C102 O102 Na1 108.17(18) . . ?
C105 O103 C104 111.9(2) . . ?
C105 O103 Na1 125.7(2) . . ?
C104 O103 Na1 122.09(18) . . ?
C106 O104 C107 115.1(3) . . ?
C106 O104 Na1 95.7(2) . . ?
C107 O104 Na1 115.4(2) . . ?
C108 O105 C109 114.2(3) . . ?
C108 O105 Na1 117.96(19) . . ?
C109 O105 Na1 100.0(2) . . ?
C110 O106 C111 110.6(2) . . ?
C110 O106 Na1 124.97(18) . . ?
C111 O106 Na1 116.41(18) . . ?
C113 O107 C116 109.5(3) . . ?
C113 O107 Na1 117.2(2) . . ?
C116 O107 Na1 122.37(19) . . ?
C117 O108 C120 107.0(3) . . ?
C117 O108 Na1 119.9(2) . . ?
C120 O108 Na1 131.3(2) . . ?
O101 C101 C102 106.9(3) . . ?
O101 C101 H10A 110.3 . . ?
C102 C101 H10A 110.3 . . ?
O101 C101 H10B 110.3 . . ?
C102 C101 H10B 110.3 . . ?
H10A C101 H10B 108.6 . . ?
O102 C102 C101 107.3(3) . . ?
O102 C102 H10C 110.3 . . ?
C101 C102 H10C 110.3 . . ?
O102 C102 H10D 110.3 . . ?
C101 C102 H10D 110.3 . . ?
H10C C102 H10D 108.5 . . ?
O102 C103 C104 107.0(2) . . ?
O102 C103 H10E 110.3 . . ?
C104 C103 H10E 110.3 . . ?
O102 C103 H10F 110.3 . . ?
C104 C103 H10F 110.3 . . ?
H10E C103 H10F 108.6 . . ?
O103 C104 C103 108.5(2) . . ?
O103 C104 H10G 110.0 . . ?
C103 C104 H10G 110.0 . . ?
O103 C104 H10H 110.0 . . ?
C103 C104 H10H 110.0 . . ?
H10G C104 H10H 108.4 . . ?
O103 C105 C106 109.4(3) . . ?
O103 C105 H10I 109.8 . . ?
C106 C105 H10I 109.8 . . ?
O103 C105 H10J 109.8 . . ?
C106 C105 H10J 109.8 . . ?
H10I C105 H10J 108.2 . . ?
O104 C106 C105 107.7(3) . . ?
O104 C106 H10K 110.2 . . ?
C105 C106 H10K 110.2 . . ?
O104 C106 H10L 110.2 . . ?
C105 C106 H10L 110.2 . . ?
H10K C106 H10L 108.5 . . ?
O104 C107 C108 106.8(3) . . ?
O104 C107 H10M 110.4 . . ?
C108 C107 H10M 110.4 . . ?
O104 C107 H10N 110.4 . . ?
C108 C107 H10N 110.4 . . ?
H10M C107 H10N 108.6 . . ?
O105 C108 C107 113.3(3) . . ?
O105 C108 H10O 108.9 . . ?
C107 C108 H10O 108.9 . . ?
O105 C108 H10P 108.9 . . ?
C107 C108 H10P 108.9 . . ?
H10O C108 H10P 107.7 . . ?
O105 C109 C110 109.1(3) . . ?
O105 C109 H10Q 109.9 . . ?
C110 C109 H10Q 109.9 . . ?
O105 C109 H10R 109.9 . . ?
C110 C109 H10R 109.9 . . ?
H10Q C109 H10R 108.3 . . ?
O106 C110 C109 108.9(3) . . ?
O106 C110 H11D 109.9 . . ?
C109 C110 H11D 109.9 . . ?
O106 C110 H11E 109.9 . . ?
C109 C110 H11E 109.9 . . ?
H11D C110 H11E 108.3 . . ?
O106 C111 C112 108.3(3) . . ?
O106 C111 H11F 110.0 . . ?
C112 C111 H11F 110.0 . . ?
O106 C111 H11G 110.0 . . ?
C112 C111 H11G 110.0 . . ?
H11F C111 H11G 108.4 . . ?
O101 C112 C111 108.6(3) . . ?
O101 C112 H11H 110.0 . . ?
C111 C112 H11H 110.0 . . ?
O101 C112 H11I 110.0 . . ?
C111 C112 H11I 110.0 . . ?
H11H C112 H11I 108.4 . . ?
O107 C113 C114 106.2(3) . . ?
O107 C113 H11J 110.5 . . ?
C114 C113 H11J 110.5 . . ?
O107 C113 H11K 110.5 . . ?
C114 C113 H11K 110.5 . . ?
H11J C113 H11K 108.7 . . ?
C115 C114 C113 103.6(3) . . ?
C115 C114 H11L 111.0 . . ?
C113 C114 H11L 111.0 . . ?
C115 C114 H11M 111.0 . . ?
C113 C114 H11M 111.0 . . ?
H11L C114 H11M 109.0 . . ?
C114 C115 C116 102.5(3) . . ?
C114 C115 H11N 111.3 . . ?
C116 C115 H11N 111.3 . . ?
C114 C115 H11O 111.3 . . ?
C116 C115 H11O 111.3 . . ?
H11N C115 H11O 109.2 . . ?
O107 C116 C115 106.3(3) . . ?
O107 C116 H11P 110.5 . . ?
C115 C116 H11P 110.5 . . ?
O107 C116 H11Q 110.5 . . ?
C115 C116 H11Q 110.5 . . ?
H11P C116 H11Q 108.7 . . ?
O108 C117 C118 105.2(4) . . ?
O108 C117 H11R 110.7 . . ?
C118 C117 H11R 110.7 . . ?
O108 C117 H11S 110.7 . . ?
C118 C117 H11S 110.7 . . ?
H11R C117 H11S 108.8 . . ?
C117 C118 C119 104.2(4) . . ?
C117 C118 H11T 110.9 . . ?
C119 C118 H11T 110.9 . . ?
C117 C118 H11U 110.9 . . ?
C119 C118 H11U 110.9 . . ?
H11T C118 H11U 108.9 . . ?
C118 C119 C120 104.9(3) . . ?
C118 C119 H11V 110.8 . . ?
C120 C119 H11V 110.8 . . ?
C118 C119 H11W 110.8 . . ?
C120 C119 H11W 110.8 . . ?
H11V C119 H11W 108.8 . . ?
O108 C120 C119 106.8(3) . . ?
O108 C120 H12D 110.4 . . ?
C119 C120 H12D 110.4 . . ?
O108 C120 H12E 110.4 . . ?
C119 C120 H12E 110.4 . . ?
H12D C120 H12E 108.6 . . ?
C1S O1S C4S 117.5(10) . . ?
O1S C1S C2S 103.4(11) . . ?
O1S C1S H1S1 111.1 . . ?
C2S C1S H1S1 111.1 . . ?
O1S C1S H1S2 111.1 . . ?
C2S C1S H1S2 111.1 . . ?
H1S1 C1S H1S2 109.1 . . ?
C1S C2S C3S 100.3(12) . . ?
C1S C2S H2S1 111.7 . . ?
C3S C2S H2S1 111.7 . . ?
C1S C2S H2S2 111.7 . . ?
C3S C2S H2S2 111.7 . . ?
H2S1 C2S H2S2 109.5 . . ?
C4S C3S C2S 111.2(11) . . ?
C4S C3S H3S1 109.4 . . ?
C2S C3S H3S1 109.4 . . ?
C4S C3S H3S2 109.4 . . ?
C2S C3S H3S2 109.4 . . ?
H3S1 C3S H3S2 108.0 . . ?
O1S C4S C3S 99.8(10) . . ?
O1S C4S H4S1 111.8 . . ?
C3S C4S H4S1 111.8 . . ?
O1S C4S H4S2 111.8 . . ?
C3S C4S H4S2 111.8 . . ?
H4S1 C4S H4S2 109.5 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C3T C2T C1T 108.9(14) . . ?
C3T C2T H2T1 109.9 . . ?
C1T C2T H2T1 109.9 . . ?
C3T C2T H2T2 109.9 . . ?
C1T C2T H2T2 109.9 . . ?
H2T1 C2T H2T2 108.3 . . ?
C2T C3T C4T 113.5(16) . . ?
C2T C3T H3T1 108.9 . . ?
C4T C3T H3T1 108.9 . . ?
C2T C3T H3T2 108.9 . . ?
C4T C3T H3T2 108.9 . . ?
H3T1 C3T H3T2 107.7 . . ?
C3T C4T C5T 104.2(14) . . ?
C3T C4T H4T1 110.9 . . ?
C5T C4T H4T1 110.9 . . ?
C3T C4T H4T2 110.9 . . ?
C5T C4T H4T2 110.9 . . ?
H4T1 C4T H4T2 108.9 . . ?
C6T C5T C4T 112.0(13) . . ?
C6T C5T H5T1 109.2 . . ?
C4T C5T H5T1 109.2 . . ?
C6T C5T H5T2 109.2 . . ?
C4T C5T H5T2 109.2 . . ?
H5T1 C5T H5T2 107.9 . . ?
C5T C6T H6T1 109.5 . . ?
C5T C6T H6T2 109.5 . . ?
H6T1 C6T H6T2 109.5 . . ?
C5T C6T H6T3 109.5 . . ?
H6T1 C6T H6T3 109.5 . . ?
H6T2 C6T H6T3 109.5 . . ?

_refine_diff_density_max         0.830
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_SB564
_database_code_depnum_ccdc_archive 'CCDC 1857890'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 [Nd{CH[N(Dipp)]2}2(THF)(OCP)]2*C6H6
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H140 N8 Nd2 O2 P2, C6 H6'
_chemical_formula_sum            'C108 H146 N8 Nd2 O2 P2'
_chemical_formula_weight         1938.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.339(3)
_cell_length_b                   13.458(3)
_cell_length_c                   16.372(3)
_cell_angle_alpha                85.06(3)
_cell_angle_beta                 89.92(3)
_cell_angle_gamma                69.91(3)
_cell_volume                     2542.6(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8373
_cell_measurement_theta_min      4.1670
_cell_measurement_theta_max      76.2780

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    8.383
_shelx_estimated_absorpt_T_min   0.679
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87294
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            25361
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.511
_diffrn_reflns_theta_max         76.595
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10500
_reflns_number_gt                9065
_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       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0371P)²+1.7048P] 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         10500
_refine_ls_number_parameters     566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Nd1 Nd 0.55837(2) 0.60902(2) 0.33854(2) 0.01881(6) Uani 1 1 d . . . . .
O1 O 0.4203(3) 0.5673(3) 0.42043(18) 0.0320(7) Uani 1 1 d . . . . .
C1 C 0.3543(3) 0.5473(3) 0.4706(3) 0.0261(8) Uani 1 1 d . . . . .
P1 P 0.26254(8) 0.52616(9) 0.53078(7) 0.0295(2) Uani 1 1 d . . . . .
N1 N 0.6110(3) 0.7499(3) 0.3971(2) 0.0250(7) Uani 1 1 d . . . . .
N2 N 0.4842(3) 0.7959(3) 0.2879(2) 0.0270(7) Uani 1 1 d . . . . .
N3 N 0.6861(3) 0.5118(3) 0.2351(2) 0.0228(6) Uani 1 1 d . . . . .
N4 N 0.4913(3) 0.5639(3) 0.2107(2) 0.0207(6) Uani 1 1 d . . . . .
C2 C 0.5340(3) 0.8251(3) 0.3476(2) 0.0224(7) Uani 1 1 d . . . . .
H2 H 0.5157 0.8981 0.3555 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6487(4) 0.7842(3) 0.4695(2) 0.0242(8) Uani 1 1 d . . . . .
C4 C 0.5686(4) 0.8290(3) 0.5298(3) 0.0271(8) Uani 1 1 d . . . . .
C5 C 0.6075(4) 0.8637(4) 0.5976(3) 0.0346(10) Uani 1 1 d . . . . .
H5 H 0.5542 0.8951 0.6379 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7224(5) 0.8535(4) 0.6079(3) 0.0398(11) Uani 1 1 d . . . . .
H6 H 0.7477 0.8778 0.6546 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7999(4) 0.8073(4) 0.5489(3) 0.0386(11) Uani 1 1 d . . . . .
H7 H 0.8790 0.7990 0.5565 0.046 Uiso 1 1 calc R U . . .
C8 C 0.7655(4) 0.7730(4) 0.4798(3) 0.0332(9) Uani 1 1 d . . . . .
C9 C 0.4443(4) 0.8319(4) 0.5240(3) 0.0306(9) Uani 1 1 d . . . . .
H9 H 0.4234 0.8349 0.4646 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4379(5) 0.7280(4) 0.5661(4) 0.0526(15) Uani 1 1 d . . . . .
H10A H 0.4538 0.7247 0.6251 0.079 Uiso 1 1 calc R U . . .
H10B H 0.4953 0.6676 0.5431 0.079 Uiso 1 1 calc R U . . .
H10C H 0.3606 0.7252 0.5571 0.079 Uiso 1 1 calc R U . . .
C11 C 0.3562(4) 0.9273(4) 0.5594(4) 0.0424(11) Uani 1 1 d . . . . .
H11A H 0.3669 0.9204 0.6191 0.064 Uiso 1 1 calc R U . . .
H11B H 0.2780 0.9301 0.5453 0.064 Uiso 1 1 calc R U . . .
H11C H 0.3673 0.9927 0.5363 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8497(4) 0.7316(4) 0.4128(3) 0.0398(11) Uani 1 1 d . . . . .
H12 H 0.8156 0.6918 0.3778 0.048 Uiso 1 1 calc R U . . .
C13 C 0.9661(6) 0.6558(7) 0.4454(5) 0.074(2) Uani 1 1 d . . . . .
H13A H 1.0096 0.6960 0.4686 0.112 Uiso 1 1 calc R U . . .
H13B H 1.0090 0.6176 0.4006 0.112 Uiso 1 1 calc R U . . .
H13C H 0.9550 0.6048 0.4881 0.112 Uiso 1 1 calc R U . . .
C14 C 0.8608(5) 0.8277(6) 0.3579(4) 0.0568(15) Uani 1 1 d . . . . .
H14A H 0.8910 0.8701 0.3911 0.085 Uiso 1 1 calc R U . . .
H14B H 0.7847 0.8718 0.3344 0.085 Uiso 1 1 calc R U . . .
H14C H 0.9137 0.8017 0.3135 0.085 Uiso 1 1 calc R U . . .
C15 C 0.4050(4) 0.8816(3) 0.2358(3) 0.0267(8) Uani 1 1 d . . . . .
C16 C 0.2869(4) 0.8914(4) 0.2343(3) 0.0348(10) Uani 1 1 d . . . . .
C17 C 0.2089(4) 0.9788(4) 0.1885(3) 0.0409(11) Uani 1 1 d . . . . .
H17 H 0.1291 0.9878 0.1874 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2467(5) 1.0529(4) 0.1444(3) 0.0428(11) Uani 1 1 d . . . . .
H18 H 0.1923 1.1128 0.1143 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3633(4) 1.0406(4) 0.1438(3) 0.0380(10) Uani 1 1 d . . . . .
H19 H 0.3881 1.0915 0.1130 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4442(4) 0.9531(4) 0.1886(3) 0.0301(9) Uani 1 1 d . . . . .
C21 C 0.2434(4) 0.8119(4) 0.2826(4) 0.0444(12) Uani 1 1 d . . . . .
H21 H 0.3112 0.7451 0.2949 0.053 Uiso 1 1 calc R U . . .
C22 C 0.1528(5) 0.7834(5) 0.2349(4) 0.0498(13) Uani 1 1 d . . . . .
H22A H 0.0804 0.8442 0.2298 0.075 Uiso 1 1 calc R U . . .
H22B H 0.1393 0.7223 0.2644 0.075 Uiso 1 1 calc R U . . .
H22C H 0.1808 0.7653 0.1802 0.075 Uiso 1 1 calc R U . . .
C23 C 0.1978(6) 0.8524(7) 0.3643(4) 0.071(2) Uani 1 1 d . . . . .
H23A H 0.2580 0.8680 0.3942 0.107 Uiso 1 1 calc R U . . .
H23B H 0.1760 0.7980 0.3969 0.107 Uiso 1 1 calc R U . . .
H23C H 0.1301 0.9172 0.3545 0.107 Uiso 1 1 calc R U . . .
C24 C 0.5714(4) 0.9381(4) 0.1799(3) 0.0318(9) Uani 1 1 d . . . . .
H24 H 0.6170 0.8758 0.2183 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6114(4) 0.9153(4) 0.0933(3) 0.0347(9) Uani 1 1 d . . . . .
H25A H 0.6005 0.8498 0.0797 0.052 Uiso 1 1 calc R U . . .
H25B H 0.6933 0.9070 0.0900 0.052 Uiso 1 1 calc R U . . .
H25C H 0.5660 0.9745 0.0544 0.052 Uiso 1 1 calc R U . . .
C26 C 0.5997(6) 1.0363(5) 0.2022(4) 0.0545(15) Uani 1 1 d . . . . .
H26A H 0.5620 1.0966 0.1619 0.082 Uiso 1 1 calc R U . . .
H26B H 0.6834 1.0200 0.2019 0.082 Uiso 1 1 calc R U . . .
H26C H 0.5715 1.0543 0.2569 0.082 Uiso 1 1 calc R U . . .
C27 C 0.5979(3) 0.5148(3) 0.1875(2) 0.0201(7) Uani 1 1 d . . . . .
H27 H 0.6111 0.4822 0.1375 0.024 Uiso 1 1 calc R U . . .
C28 C 0.7995(3) 0.4561(3) 0.2082(2) 0.0229(7) Uani 1 1 d . . . . .
C29 C 0.8548(3) 0.3473(3) 0.2342(3) 0.0254(8) Uani 1 1 d . . . . .
C30 C 0.9647(4) 0.2946(4) 0.2064(3) 0.0320(9) Uani 1 1 d . . . . .
H30 H 1.0025 0.2217 0.2242 0.038 Uiso 1 1 calc R U . . .
C31 C 1.0199(4) 0.3460(4) 0.1534(3) 0.0335(9) Uani 1 1 d . . . . .
H31 H 1.0945 0.3086 0.1347 0.040 Uiso 1 1 calc R U . . .
C32 C 0.9655(4) 0.4520(4) 0.1282(3) 0.0316(9) Uani 1 1 d . . . . .
H32 H 1.0033 0.4871 0.0915 0.038 Uiso 1 1 calc R U . . .
C33 C 0.8562(3) 0.5091(3) 0.1552(3) 0.0256(8) Uani 1 1 d . . . . .
C34 C 0.7963(4) 0.2858(4) 0.2891(3) 0.0318(9) Uani 1 1 d . . . . .
H34 H 0.7295 0.3386 0.3142 0.038 Uiso 1 1 calc R U . . .
C35 C 0.8761(5) 0.2164(5) 0.3590(4) 0.0514(14) Uani 1 1 d . . . . .
H35A H 0.9378 0.1587 0.3365 0.077 Uiso 1 1 calc R U . . .
H35B H 0.8317 0.1863 0.3971 0.077 Uiso 1 1 calc R U . . .
H35C H 0.9100 0.2597 0.3883 0.077 Uiso 1 1 calc R U . . .
C36 C 0.7482(6) 0.2198(5) 0.2383(4) 0.0558(16) Uani 1 1 d . . . . .
H36A H 0.6964 0.2663 0.1946 0.084 Uiso 1 1 calc R U . . .
H36B H 0.7054 0.1848 0.2736 0.084 Uiso 1 1 calc R U . . .
H36C H 0.8120 0.1660 0.2139 0.084 Uiso 1 1 calc R U . . .
C37 C 0.8050(4) 0.6279(4) 0.1298(3) 0.0294(8) Uani 1 1 d . . . . .
H37 H 0.7194 0.6505 0.1352 0.035 Uiso 1 1 calc R U . . .
C38 C 0.8510(6) 0.6860(5) 0.1892(4) 0.0598(17) Uani 1 1 d . . . . .
H38A H 0.8326 0.6671 0.2453 0.090 Uiso 1 1 calc R U . . .
H38B H 0.8151 0.7628 0.1758 0.090 Uiso 1 1 calc R U . . .
H38C H 0.9349 0.6654 0.1847 0.090 Uiso 1 1 calc R U . . .
C39 C 0.8297(5) 0.6582(4) 0.0418(3) 0.0405(11) Uani 1 1 d . . . . .
H39A H 0.9129 0.6425 0.0364 0.061 Uiso 1 1 calc R U . . .
H39B H 0.7888 0.7343 0.0278 0.061 Uiso 1 1 calc R U . . .
H39C H 0.8032 0.6174 0.0047 0.061 Uiso 1 1 calc R U . . .
C40 C 0.3970(3) 0.5717(3) 0.1556(2) 0.0219(7) Uani 1 1 d . . . . .
C41 C 0.3242(3) 0.5138(3) 0.1783(3) 0.0279(8) Uani 1 1 d . . . . .
C42 C 0.2313(4) 0.5238(4) 0.1260(3) 0.0337(10) Uani 1 1 d . . . . .
H42 H 0.1814 0.4852 0.1407 0.040 Uiso 1 1 calc R U . . .
C43 C 0.2100(4) 0.5888(4) 0.0528(3) 0.0347(10) Uani 1 1 d . . . . .
H43 H 0.1463 0.5946 0.0179 0.042 Uiso 1 1 calc R U . . .
C44 C 0.2825(4) 0.6447(3) 0.0316(3) 0.0297(9) Uani 1 1 d . . . . .
H44 H 0.2687 0.6883 -0.0189 0.036 Uiso 1 1 calc R U . . .
C45 C 0.3758(3) 0.6389(3) 0.0826(3) 0.0249(8) Uani 1 1 d . . . . .
C46 C 0.3461(4) 0.4363(4) 0.2537(3) 0.0320(9) Uani 1 1 d . . . . .
H46 H 0.4072 0.4468 0.2884 0.038 Uiso 1 1 calc R U . . .
C47 C 0.2401(5) 0.4513(6) 0.3055(3) 0.0539(15) Uani 1 1 d . . . . .
H47A H 0.2092 0.5250 0.3194 0.081 Uiso 1 1 calc R U . . .
H47B H 0.2616 0.4034 0.3559 0.081 Uiso 1 1 calc R U . . .
H47C H 0.1813 0.4352 0.2744 0.081 Uiso 1 1 calc R U . . .
C48 C 0.3924(7) 0.3219(5) 0.2284(4) 0.0570(15) Uani 1 1 d . . . . .
H48A H 0.3350 0.3104 0.1928 0.085 Uiso 1 1 calc R U . . .
H48B H 0.4077 0.2716 0.2775 0.085 Uiso 1 1 calc R U . . .
H48C H 0.4641 0.3111 0.1989 0.085 Uiso 1 1 calc R U . . .
C49 C 0.4483(4) 0.7068(3) 0.0567(3) 0.0278(8) Uani 1 1 d . . . . .
H49 H 0.4933 0.7118 0.1060 0.033 Uiso 1 1 calc R U . . .
C50 C 0.3739(5) 0.8201(4) 0.0234(3) 0.0413(11) Uani 1 1 d . . . . .
H50A H 0.3380 0.8180 -0.0294 0.062 Uiso 1 1 calc R U . . .
H50B H 0.4226 0.8642 0.0161 0.062 Uiso 1 1 calc R U . . .
H50C H 0.3137 0.8503 0.0624 0.062 Uiso 1 1 calc R U . . .
C51 C 0.5340(5) 0.6562(4) -0.0082(3) 0.0435(11) Uani 1 1 d . . . . .
H51A H 0.5875 0.5872 0.0150 0.065 Uiso 1 1 calc R U . . .
H51B H 0.5774 0.7028 -0.0254 0.065 Uiso 1 1 calc R U . . .
H51C H 0.4919 0.6460 -0.0556 0.065 Uiso 1 1 calc R U . . .
C1S C -0.0194(8) 0.9092(7) 0.0283(6) 0.078(2) Uani 1 1 d . . . . .
H1S H -0.0323 0.8459 0.0483 0.094 Uiso 1 1 calc R U . . .
C2S C 0.0474(6) 0.9089(7) -0.0387(5) 0.075(2) Uani 1 1 d . . . . .
H2S H 0.0797 0.8460 -0.0657 0.090 Uiso 1 1 calc R U . . .
C3S C 0.0674(7) 1.0002(8) -0.0665(5) 0.078(2) Uani 1 1 d . . . . .
H3S H 0.1146 1.0002 -0.1124 0.093 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
Nd1 O1 2.352(3) . ?
Nd1 N2 2.431(4) . ?
Nd1 N4 2.450(3) . ?
Nd1 N3 2.454(4) . ?
Nd1 N1 2.468(3) . ?
Nd1 P1 3.0580(16) 2_666 ?
O1 C1 1.234(5) . ?
C1 P1 1.582(4) . ?
P1 Nd1 3.0580(16) 2_666 ?
N1 C2 1.334(5) . ?
N1 C3 1.443(5) . ?
N2 C2 1.312(5) . ?
N2 C15 1.439(5) . ?
N3 C27 1.325(5) . ?
N3 C28 1.431(5) . ?
N4 C27 1.325(5) . ?
N4 C40 1.443(5) . ?
C2 H2 0.9500 . ?
C3 C8 1.405(6) . ?
C3 C4 1.416(6) . ?
C4 C5 1.388(6) . ?
C4 C9 1.524(6) . ?
C5 C6 1.385(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(7) . ?
C7 H7 0.9500 . ?
C8 C12 1.515(7) . ?
C9 C11 1.527(7) . ?
C9 C10 1.531(7) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.513(8) . ?
C12 C14 1.555(9) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.397(6) . ?
C15 C16 1.417(6) . ?
C16 C17 1.394(6) . ?
C16 C21 1.518(7) . ?
C17 C18 1.389(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(6) . ?
C19 H19 0.9500 . ?
C20 C24 1.520(6) . ?
C21 C23 1.522(10) . ?
C21 C22 1.536(7) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.522(7) . ?
C24 C26 1.549(7) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C28 C33 1.409(6) . ?
C28 C29 1.413(6) . ?
C29 C30 1.393(6) . ?
C29 C34 1.515(6) . ?
C30 C31 1.382(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(6) . ?
C32 H32 0.9500 . ?
C33 C37 1.524(6) . ?
C34 C36 1.524(7) . ?
C34 C35 1.530(7) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.521(7) . ?
C37 C39 1.522(6) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.401(6) . ?
C40 C41 1.408(6) . ?
C41 C42 1.394(6) . ?
C41 C46 1.507(6) . ?
C42 C43 1.390(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.400(5) . ?
C44 H44 0.9500 . ?
C45 C49 1.520(6) . ?
C46 C47 1.520(7) . ?
C46 C48 1.540(7) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.528(7) . ?
C49 C50 1.536(6) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C1S C3S 1.365(12) 2_575 ?
C1S C2S 1.371(13) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.375(12) . ?
C2S H2S 0.9500 . ?
C3S C1S 1.365(12) 2_575 ?
C3S H3S 0.9500 . ?

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 Nd1 N2 109.72(12) . . ?
O1 Nd1 N4 95.03(11) . . ?
N2 Nd1 N4 89.68(12) . . ?
O1 Nd1 N3 131.42(11) . . ?
N2 Nd1 N3 107.86(12) . . ?
N4 Nd1 N3 55.55(10) . . ?
O1 Nd1 N1 109.60(12) . . ?
N2 Nd1 N1 55.31(11) . . ?
N4 Nd1 N1 141.96(11) . . ?
N3 Nd1 N1 116.81(11) . . ?
O1 Nd1 P1 86.41(8) . 2_666 ?
N2 Nd1 P1 135.48(9) . 2_666 ?
N4 Nd1 P1 131.23(8) . 2_666 ?
N3 Nd1 P1 87.83(8) . 2_666 ?
N1 Nd1 P1 80.30(8) . 2_666 ?
C1 O1 Nd1 173.0(3) . . ?
O1 C1 P1 176.0(4) . . ?
C1 P1 Nd1 94.82(15) . 2_666 ?
C2 N1 C3 116.3(3) . . ?
C2 N1 Nd1 91.5(2) . . ?
C3 N1 Nd1 146.1(3) . . ?
C2 N2 C15 115.2(4) . . ?
C2 N2 Nd1 93.7(2) . . ?
C15 N2 Nd1 150.0(3) . . ?
C27 N3 C28 117.0(3) . . ?
C27 N3 Nd1 92.6(2) . . ?
C28 N3 Nd1 150.4(2) . . ?
C27 N4 C40 118.0(3) . . ?
C27 N4 Nd1 92.7(2) . . ?
C40 N4 Nd1 149.1(3) . . ?
N2 C2 N1 118.5(4) . . ?
N2 C2 H2 120.7 . . ?
N1 C2 H2 120.7 . . ?
C8 C3 C4 120.3(4) . . ?
C8 C3 N1 119.5(4) . . ?
C4 C3 N1 120.2(4) . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 C9 120.3(4) . . ?
C3 C4 C9 121.0(4) . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 121.9(4) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C3 118.8(5) . . ?
C7 C8 C12 120.9(4) . . ?
C3 C8 C12 120.2(4) . . ?
C4 C9 C11 114.4(4) . . ?
C4 C9 C10 108.7(4) . . ?
C11 C9 C10 110.5(4) . . ?
C4 C9 H9 107.7 . . ?
C11 C9 H9 107.7 . . ?
C10 C9 H9 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C8 113.3(5) . . ?
C13 C12 C14 111.8(5) . . ?
C8 C12 C14 108.9(4) . . ?
C13 C12 H12 107.5 . . ?
C8 C12 H12 107.5 . . ?
C14 C12 H12 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 121.3(4) . . ?
C20 C15 N2 120.4(4) . . ?
C16 C15 N2 118.3(4) . . ?
C17 C16 C15 118.3(4) . . ?
C17 C16 C21 119.8(4) . . ?
C15 C16 C21 122.0(4) . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 120.1(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 118.8(4) . . ?
C15 C20 C24 123.2(4) . . ?
C19 C20 C24 117.9(4) . . ?
C16 C21 C23 110.2(5) . . ?
C16 C21 C22 113.2(5) . . ?
C23 C21 C22 111.1(4) . . ?
C16 C21 H21 107.4 . . ?
C23 C21 H21 107.4 . . ?
C22 C21 H21 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C25 111.9(4) . . ?
C20 C24 C26 112.3(4) . . ?
C25 C24 C26 108.1(4) . . ?
C20 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
C26 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 N3 119.1(4) . . ?
N4 C27 H27 120.4 . . ?
N3 C27 H27 120.4 . . ?
C33 C28 C29 119.7(4) . . ?
C33 C28 N3 120.3(4) . . ?
C29 C28 N3 120.1(4) . . ?
C30 C29 C28 118.9(4) . . ?
C30 C29 C34 119.2(4) . . ?
C28 C29 C34 121.8(4) . . ?
C31 C30 C29 121.5(4) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 C30 119.3(4) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 121.6(4) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C28 119.0(4) . . ?
C32 C33 C37 118.7(4) . . ?
C28 C33 C37 122.2(4) . . ?
C29 C34 C36 110.1(4) . . ?
C29 C34 C35 112.5(4) . . ?
C36 C34 C35 111.2(5) . . ?
C29 C34 H34 107.6 . . ?
C36 C34 H34 107.6 . . ?
C35 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 110.5(4) . . ?
C38 C37 C33 108.5(4) . . ?
C39 C37 C33 113.5(4) . . ?
C38 C37 H37 108.1 . . ?
C39 C37 H37 108.1 . . ?
C33 C37 H37 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 120.9(3) . . ?
C45 C40 N4 120.5(3) . . ?
C41 C40 N4 118.5(4) . . ?
C42 C41 C40 118.4(4) . . ?
C42 C41 C46 118.3(4) . . ?
C40 C41 C46 123.3(4) . . ?
C43 C42 C41 121.5(4) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C42 119.2(4) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 121.5(4) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C44 C45 C40 118.4(4) . . ?
C44 C45 C49 118.3(4) . . ?
C40 C45 C49 123.2(3) . . ?
C41 C46 C47 113.5(4) . . ?
C41 C46 C48 109.5(4) . . ?
C47 C46 C48 109.9(5) . . ?
C41 C46 H46 107.9 . . ?
C47 C46 H46 107.9 . . ?
C48 C46 H46 107.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 C51 111.1(4) . . ?
C45 C49 C50 112.3(4) . . ?
C51 C49 C50 109.1(4) . . ?
C45 C49 H49 108.1 . . ?
C51 C49 H49 108.1 . . ?
C50 C49 H49 108.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C3S C1S C2S 120.4(8) 2_575 . ?
C3S C1S H1S 119.8 2_575 . ?
C2S C1S H1S 119.8 . . ?
C1S C2S C3S 119.5(8) . . ?
C1S C2S H2S 120.2 . . ?
C3S C2S H2S 120.2 . . ?
C1S C3S C2S 120.1(9) 2_575 . ?
C1S C3S H3S 120.0 2_575 . ?
C2S C3S H3S 120.0 . . ?

_refine_diff_density_max         1.101
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.098

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_SB549
_database_code_depnum_ccdc_archive 'CCDC 1857887'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 Nd{CH[N(Dipp)]2}2(THF)(OCP)
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H78 N4 Nd O2 P'
_chemical_formula_sum            'C55 H78 N4 Nd O2 P'
_chemical_formula_weight         1002.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   16.2099(3)
_cell_length_b                   16.9858(3)
_cell_length_c                   29.5661(8)
_cell_angle_alpha                80.844(2)
_cell_angle_beta                 83.341(2)
_cell_angle_gamma                86.754(2)
_cell_volume                     7976.7(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25031
_cell_measurement_theta_min      3.6530
_cell_measurement_theta_max      76.2750

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             3162
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    8.047
_shelx_estimated_absorpt_T_min   0.399
_shelx_estimated_absorpt_T_max   0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62962
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            86069
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.710
_diffrn_reflns_theta_max         76.387
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             32862
_reflns_number_gt                25970
_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       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0619P)²+10.7697P] 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         32862
_refine_ls_number_parameters     1702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1286
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Nd1 Nd 0.72894(2) 0.50809(2) 0.14803(2) 0.02178(5) Uani 1 1 d . . . . .
P1 P 0.78038(14) 0.49375(15) -0.02022(6) 0.0854(6) Uani 1 1 d . . . . .
C1 C 0.7518(4) 0.4959(3) 0.03171(18) 0.0515(12) Uani 1 1 d . . . . .
O1 O 0.7323(2) 0.4979(2) 0.07378(11) 0.0494(8) Uani 1 1 d . . . . .
Nd2 Nd 1.17394(2) 0.95939(2) 0.19075(2) 0.02235(5) Uani 1 1 d . . . . .
P101 P 1.21816(16) 0.82754(14) 0.33196(8) 0.0870(6) Uani 1 1 d . . . . .
C101 C 1.2020(4) 0.9035(6) 0.2961(2) 0.080(3) Uani 1 1 d . . . . .
O101 O 1.1878(2) 0.9643(3) 0.26790(15) 0.0655(12) Uani 1 1 d . . . . .
Nd3 Nd 0.77661(2) 0.77181(2) 0.47716(2) 0.01977(5) Uani 1 1 d . . . . .
P201 P 0.74486(19) 0.90449(17) 0.34035(11) 0.1067(8) Uani 1 1 d . . . . .
C201 C 0.7601(4) 0.8225(9) 0.3735(2) 0.114(5) Uani 1 1 d . . . . .
O201 O 0.7711(3) 0.7622(3) 0.39918(16) 0.0714(13) Uani 1 1 d . . . . .
C2 C 0.8087(2) 0.3644(2) 0.18809(13) 0.0249(7) Uani 1 1 d . . . . .
H2 H 0.8342 0.3141 0.1949 0.030 Uiso 1 1 calc R U . . .
C3 C 0.9417(2) 0.4145(2) 0.16656(15) 0.0301(8) Uani 1 1 d . . . . .
C4 C 0.9777(3) 0.3791(3) 0.12856(17) 0.0408(10) Uani 1 1 d . . . . .
C5 C 1.0632(3) 0.3630(3) 0.1240(2) 0.0583(15) Uani 1 1 d . . . . .
H5 H 1.0873 0.3384 0.0995 0.070 Uiso 1 1 calc R U . . .
C6 C 1.1132(3) 0.3828(3) 0.1551(3) 0.0668(19) Uani 1 1 d . . . . .
H6 H 1.1700 0.3705 0.1520 0.080 Uiso 1 1 calc R U . . .
C7 C 1.0777(3) 0.4209(3) 0.1908(3) 0.0603(17) Uani 1 1 d . . . . .
H7 H 1.1115 0.4358 0.2111 0.072 Uiso 1 1 calc R U . . .
C8 C 0.9917(3) 0.4377(3) 0.19727(18) 0.0393(10) Uani 1 1 d . . . . .
C9 C 0.9275(3) 0.3562(3) 0.09273(17) 0.0525(14) Uani 1 1 d . . . . .
H9 H 0.8709 0.3790 0.0977 0.063 Uiso 1 1 calc R U . . .
C10 C 0.9226(4) 0.2658(4) 0.0974(2) 0.0559(14) Uani 1 1 d . . . . .
H10A H 0.8906 0.2530 0.0744 0.084 Uiso 1 1 calc R U . . .
H10B H 0.8964 0.2454 0.1275 0.084 Uiso 1 1 calc R U . . .
H10C H 0.9776 0.2422 0.0933 0.084 Uiso 1 1 calc R U . . .
C11 C 0.9654(6) 0.3911(4) 0.0435(2) 0.091(3) Uani 1 1 d . . . . .
H11A H 0.9331 0.3760 0.0212 0.137 Uiso 1 1 calc R U . . .
H11B H 1.0216 0.3706 0.0383 0.137 Uiso 1 1 calc R U . . .
H11C H 0.9650 0.4482 0.0405 0.137 Uiso 1 1 calc R U . . .
C12 C 0.9558(3) 0.4772(3) 0.23804(19) 0.0432(11) Uani 1 1 d . . . . .
H12 H 0.9002 0.4989 0.2320 0.052 Uiso 1 1 calc R U . . .
C13 C 0.9464(4) 0.4167(4) 0.2822(2) 0.0586(14) Uani 1 1 d . . . . .
H13A H 0.9234 0.4431 0.3075 0.088 Uiso 1 1 calc R U . . .
H13B H 0.9998 0.3928 0.2884 0.088 Uiso 1 1 calc R U . . .
H13C H 0.9100 0.3760 0.2786 0.088 Uiso 1 1 calc R U . . .
C14 C 1.0072(4) 0.5468(3) 0.2452(2) 0.0593(15) Uani 1 1 d . . . . .
H14A H 0.9816 0.5698 0.2713 0.089 Uiso 1 1 calc R U . . .
H14B H 1.0096 0.5866 0.2182 0.089 Uiso 1 1 calc R U . . .
H14C H 1.0625 0.5274 0.2507 0.089 Uiso 1 1 calc R U . . .
C15 C 0.6795(2) 0.3060(2) 0.21077(15) 0.0300(8) Uani 1 1 d . . . . .
C16 C 0.6291(3) 0.2752(3) 0.18263(19) 0.0407(10) Uani 1 1 d . . . . .
C17 C 0.5841(3) 0.2079(3) 0.2019(2) 0.0501(13) Uani 1 1 d . . . . .
H17 H 0.5508 0.1863 0.1838 0.060 Uiso 1 1 calc R U . . .
C18 C 0.5878(3) 0.1725(3) 0.2471(2) 0.0518(14) Uani 1 1 d . . . . .
H18 H 0.5575 0.1275 0.2590 0.062 Uiso 1 1 calc R U . . .
C19 C 0.6366(3) 0.2040(3) 0.2746(2) 0.0475(12) Uani 1 1 d . . . . .
H19 H 0.6389 0.1800 0.3050 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6823(3) 0.2715(2) 0.25736(16) 0.0362(9) Uani 1 1 d . . . . .
C21 C 0.6250(3) 0.3121(3) 0.1332(2) 0.0489(12) Uani 1 1 d . . . . .
H21 H 0.6373 0.3685 0.1310 0.059 Uiso 1 1 calc R U . . .
C22 C 0.6912(4) 0.2760(6) 0.1015(3) 0.095(3) Uani 1 1 d . . . . .
H22A H 0.6871 0.3008 0.0703 0.142 Uiso 1 1 calc R U . . .
H22B H 0.6836 0.2198 0.1042 0.142 Uiso 1 1 calc R U . . .
H22C H 0.7451 0.2846 0.1100 0.142 Uiso 1 1 calc R U . . .
C23 C 0.5407(4) 0.3098(4) 0.1156(3) 0.0653(17) Uani 1 1 d . . . . .
H23A H 0.5437 0.3345 0.0840 0.098 Uiso 1 1 calc R U . . .
H23B H 0.4997 0.3380 0.1337 0.098 Uiso 1 1 calc R U . . .
H23C H 0.5254 0.2553 0.1181 0.098 Uiso 1 1 calc R U . . .
C24 C 0.7319(3) 0.3104(3) 0.28828(16) 0.0402(10) Uani 1 1 d . . . . .
H24 H 0.7858 0.3234 0.2708 0.048 Uiso 1 1 calc R U . . .
C25 C 0.7492(4) 0.2571(4) 0.33327(19) 0.0598(15) Uani 1 1 d . . . . .
H25A H 0.7807 0.2855 0.3505 0.090 Uiso 1 1 calc R U . . .
H25B H 0.7804 0.2098 0.3264 0.090 Uiso 1 1 calc R U . . .
H25C H 0.6976 0.2423 0.3511 0.090 Uiso 1 1 calc R U . . .
C26 C 0.6894(4) 0.3888(3) 0.2991(2) 0.0522(12) Uani 1 1 d . . . . .
H26A H 0.7217 0.4121 0.3184 0.078 Uiso 1 1 calc R U . . .
H26B H 0.6349 0.3788 0.3148 0.078 Uiso 1 1 calc R U . . .
H26C H 0.6850 0.4249 0.2709 0.078 Uiso 1 1 calc R U . . .
C27 C 0.5881(2) 0.6009(2) 0.17907(13) 0.0257(7) Uani 1 1 d . . . . .
H27 H 0.5431 0.6350 0.1859 0.031 Uiso 1 1 calc R U . . .
C28 C 0.6778(2) 0.6944(2) 0.19730(13) 0.0255(7) Uani 1 1 d . . . . .
C29 C 0.6671(2) 0.7656(2) 0.16680(14) 0.0304(8) Uani 1 1 d . . . . .
C30 C 0.6866(3) 0.8372(3) 0.18043(17) 0.0373(9) Uani 1 1 d . . . . .
H30 H 0.6809 0.8849 0.1604 0.045 Uiso 1 1 calc R U . . .
C31 C 0.7140(3) 0.8387(3) 0.22266(18) 0.0403(10) Uani 1 1 d . . . . .
H31 H 0.7261 0.8869 0.2310 0.048 Uiso 1 1 calc R U . . .
C32 C 0.7235(3) 0.7683(3) 0.25258(16) 0.0371(9) Uani 1 1 d . . . . .
H32 H 0.7421 0.7695 0.2811 0.045 Uiso 1 1 calc R U . . .
C33 C 0.7056(2) 0.6953(2) 0.24061(14) 0.0295(8) Uani 1 1 d . . . . .
C34 C 0.6372(3) 0.7674(3) 0.11966(15) 0.0353(9) Uani 1 1 d . . . . .
H34 H 0.6132 0.7156 0.1199 0.042 Uiso 1 1 calc R U . . .
C35 C 0.5710(6) 0.8294(7) 0.1089(3) 0.155(6) Uani 1 1 d . . . . .
H35A H 0.5262 0.8239 0.1333 0.232 Uiso 1 1 calc R U . . .
H35B H 0.5507 0.8231 0.0805 0.232 Uiso 1 1 calc R U . . .
H35C H 0.5934 0.8814 0.1060 0.232 Uiso 1 1 calc R U . . .
C36 C 0.7055(4) 0.7762(7) 0.0818(2) 0.118(4) Uani 1 1 d . . . . .
H36A H 0.7479 0.7354 0.0881 0.177 Uiso 1 1 calc R U . . .
H36B H 0.7286 0.8277 0.0792 0.177 Uiso 1 1 calc R U . . .
H36C H 0.6845 0.7711 0.0534 0.177 Uiso 1 1 calc R U . . .
C37 C 0.7133(3) 0.6191(3) 0.27485(15) 0.0383(9) Uani 1 1 d . . . . .
H37 H 0.7190 0.5745 0.2572 0.046 Uiso 1 1 calc R U . . .
C38 C 0.6346(4) 0.6077(4) 0.3078(2) 0.0687(17) Uani 1 1 d . . . . .
H38A H 0.6402 0.5594 0.3291 0.103 Uiso 1 1 calc R U . . .
H38B H 0.5884 0.6044 0.2907 0.103 Uiso 1 1 calc R U . . .
H38C H 0.6252 0.6522 0.3243 0.103 Uiso 1 1 calc R U . . .
C39 C 0.7893(4) 0.6148(4) 0.3009(2) 0.0599(15) Uani 1 1 d . . . . .
H39A H 0.7907 0.5654 0.3218 0.090 Uiso 1 1 calc R U . . .
H39B H 0.7866 0.6586 0.3180 0.090 Uiso 1 1 calc R U . . .
H39C H 0.8386 0.6177 0.2795 0.090 Uiso 1 1 calc R U . . .
C40 C 0.4954(2) 0.5140(3) 0.15700(16) 0.0326(8) Uani 1 1 d . . . . .
C41 C 0.4630(3) 0.5431(3) 0.11531(19) 0.0478(12) Uani 1 1 d . . . . .
C42 C 0.3864(3) 0.5167(4) 0.1081(2) 0.0601(16) Uani 1 1 d . . . . .
H42 H 0.3645 0.5345 0.0804 0.072 Uiso 1 1 calc R U . . .
C43 C 0.3430(3) 0.4648(3) 0.1416(3) 0.0671(19) Uani 1 1 d . . . . .
H43 H 0.2922 0.4472 0.1363 0.081 Uiso 1 1 calc R U . . .
C44 C 0.3742(3) 0.4385(3) 0.1827(3) 0.0587(16) Uani 1 1 d . . . . .
H44 H 0.3434 0.4041 0.2052 0.070 Uiso 1 1 calc R U . . .
C45 C 0.4509(2) 0.4622(3) 0.19174(19) 0.0392(10) Uani 1 1 d . . . . .
C46 C 0.5060(4) 0.6030(4) 0.0780(2) 0.0643(17) Uani 1 1 d . . . . .
H46 H 0.5565 0.6177 0.0894 0.077 Uiso 1 1 calc R U . . .
C47 C 0.4533(6) 0.6781(6) 0.0675(4) 0.122(4) Uani 1 1 d . . . . .
H47A H 0.4828 0.7145 0.0437 0.183 Uiso 1 1 calc R U . . .
H47B H 0.4411 0.7025 0.0948 0.183 Uiso 1 1 calc R U . . .
H47C H 0.4023 0.6653 0.0572 0.183 Uiso 1 1 calc R U . . .
C48 C 0.5321(6) 0.5694(8) 0.0337(3) 0.124(4) Uani 1 1 d . . . . .
H48A H 0.5591 0.6097 0.0112 0.186 Uiso 1 1 calc R U . . .
H48B H 0.4840 0.5531 0.0221 0.186 Uiso 1 1 calc R U . . .
H48C H 0.5699 0.5243 0.0397 0.186 Uiso 1 1 calc R U . . .
C49 C 0.4849(3) 0.4345(3) 0.23711(18) 0.0428(11) Uani 1 1 d . . . . .
H49 H 0.5457 0.4318 0.2309 0.051 Uiso 1 1 calc R U . . .
C50 C 0.4623(4) 0.4956(3) 0.2699(2) 0.0583(14) Uani 1 1 d . . . . .
H50A H 0.4843 0.4771 0.2987 0.087 Uiso 1 1 calc R U . . .
H50B H 0.4029 0.5022 0.2752 0.087 Uiso 1 1 calc R U . . .
H50C H 0.4854 0.5458 0.2564 0.087 Uiso 1 1 calc R U . . .
C51 C 0.4585(3) 0.3527(3) 0.2606(2) 0.0554(14) Uani 1 1 d . . . . .
H51A H 0.4825 0.3394 0.2891 0.083 Uiso 1 1 calc R U . . .
H51B H 0.4771 0.3139 0.2409 0.083 Uiso 1 1 calc R U . . .
H51C H 0.3990 0.3528 0.2666 0.083 Uiso 1 1 calc R U . . .
C102 C 1.0858(2) 1.1002(2) 0.15379(12) 0.0241(7) Uani 1 1 d . . . . .
H102 H 1.0593 1.1500 0.1473 0.029 Uiso 1 1 calc R U . . .
C103 C 1.2098(2) 1.1589(2) 0.12029(15) 0.0301(8) Uani 1 1 d . . . . .
C104 C 1.2672(2) 1.1931(2) 0.14288(16) 0.0343(9) Uani 1 1 d . . . . .
C105 C 1.3066(3) 1.2608(3) 0.11963(19) 0.0464(12) Uani 1 1 d . . . . .
H105 H 1.3445 1.2845 0.1341 0.056 Uiso 1 1 calc R U . . .
C106 C 1.2906(3) 1.2938(3) 0.07536(19) 0.0504(13) Uani 1 1 d . . . . .
H106 H 1.3169 1.3397 0.0607 0.061 Uiso 1 1 calc R U . . .
C107 C 1.2357(3) 1.2586(3) 0.05306(17) 0.0479(12) Uani 1 1 d . . . . .
H107 H 1.2257 1.2810 0.0233 0.058 Uiso 1 1 calc R U . . .
C108 C 1.1947(3) 1.1898(3) 0.07459(16) 0.0375(9) Uani 1 1 d . . . . .
C109 C 1.2818(3) 1.1592(3) 0.19197(17) 0.0402(10) Uani 1 1 d . . . . .
H109 H 1.2731 1.1018 0.1961 0.048 Uiso 1 1 calc R U . . .
C110 C 1.3692(3) 1.1691(3) 0.2032(2) 0.0546(14) Uani 1 1 d . . . . .
H11D H 1.3741 1.1462 0.2346 0.082 Uiso 1 1 calc R U . . .
H11E H 1.3804 1.2248 0.1988 0.082 Uiso 1 1 calc R U . . .
H11F H 1.4083 1.1425 0.1832 0.082 Uiso 1 1 calc R U . . .
C111 C 1.2172(3) 1.1949(4) 0.22591(19) 0.0624(16) Uani 1 1 d . . . . .
H11G H 1.2269 1.1729 0.2569 0.094 Uiso 1 1 calc R U . . .
H11H H 1.1625 1.1823 0.2206 0.094 Uiso 1 1 calc R U . . .
H11I H 1.2217 1.2518 0.2215 0.094 Uiso 1 1 calc R U . . .
C112 C 1.1383(3) 1.1486(3) 0.04885(16) 0.0428(10) Uani 1 1 d . . . . .
H112 H 1.0904 1.1312 0.0708 0.051 Uiso 1 1 calc R U . . .
C113 C 1.1815(4) 1.0733(3) 0.0335(2) 0.0568(14) Uani 1 1 d . . . . .
H11J H 1.1448 1.0482 0.0175 0.085 Uiso 1 1 calc R U . . .
H11K H 1.1959 1.0371 0.0601 0.085 Uiso 1 1 calc R U . . .
H11L H 1.2310 1.0875 0.0134 0.085 Uiso 1 1 calc R U . . .
C114 C 1.1041(4) 1.2001(4) 0.00798(17) 0.0554(14) Uani 1 1 d . . . . .
H11M H 1.0692 1.1691 -0.0059 0.083 Uiso 1 1 calc R U . . .
H11N H 1.1493 1.2192 -0.0143 0.083 Uiso 1 1 calc R U . . .
H11O H 1.0723 1.2446 0.0181 0.083 Uiso 1 1 calc R U . . .
C115 C 0.9561(2) 1.0489(2) 0.18553(14) 0.0271(7) Uani 1 1 d . . . . .
C116 C 0.9259(2) 1.0840(3) 0.22434(15) 0.0336(9) Uani 1 1 d . . . . .
C117 C 0.8401(3) 1.0956(3) 0.2338(2) 0.0513(13) Uani 1 1 d . . . . .
H117 H 0.8194 1.1195 0.2592 0.062 Uiso 1 1 calc R U . . .
C118 C 0.7854(3) 1.0726(4) 0.2064(2) 0.0556(14) Uani 1 1 d . . . . .
H118 H 0.7284 1.0812 0.2134 0.067 Uiso 1 1 calc R U . . .
C119 C 0.8153(3) 1.0369(3) 0.16871(19) 0.0436(11) Uani 1 1 d . . . . .
H119 H 0.7782 1.0211 0.1504 0.052 Uiso 1 1 calc R U . . .
C120 C 0.9006(2) 1.0241(2) 0.15759(15) 0.0311(8) Uani 1 1 d . . . . .
C121 C 0.9825(3) 1.1112(3) 0.25604(16) 0.0384(10) Uani 1 1 d . . . . .
H121 H 1.0392 1.0916 0.2473 0.046 Uiso 1 1 calc R U . . .
C122 C 0.9826(3) 1.2025(3) 0.2498(2) 0.0499(12) Uani 1 1 d . . . . .
H12A H 1.0189 1.2185 0.2699 0.075 Uiso 1 1 calc R U . . .
H12B H 0.9273 1.2233 0.2573 0.075 Uiso 1 1 calc R U . . .
H12C H 1.0017 1.2229 0.2184 0.075 Uiso 1 1 calc R U . . .
C123 C 0.9586(4) 1.0780(4) 0.30699(19) 0.0537(13) Uani 1 1 d . . . . .
H12D H 0.9961 1.0965 0.3255 0.080 Uiso 1 1 calc R U . . .
H12E H 0.9618 1.0208 0.3111 0.080 Uiso 1 1 calc R U . . .
H12F H 0.9029 1.0960 0.3162 0.080 Uiso 1 1 calc R U . . .
C124 C 0.9316(3) 0.9872(3) 0.11527(16) 0.0363(9) Uani 1 1 d . . . . .
H124 H 0.9896 0.9692 0.1177 0.044 Uiso 1 1 calc R U . . .
C125 C 0.9292(4) 1.0492(4) 0.07160(18) 0.0551(13) Uani 1 1 d . . . . .
H12G H 0.9493 1.0247 0.0451 0.083 Uiso 1 1 calc R U . . .
H12H H 0.9637 1.0925 0.0734 0.083 Uiso 1 1 calc R U . . .
H12I H 0.8731 1.0691 0.0690 0.083 Uiso 1 1 calc R U . . .
C126 C 0.8825(3) 0.9146(3) 0.1106(2) 0.0490(12) Uani 1 1 d . . . . .
H12J H 0.9049 0.8934 0.0833 0.074 Uiso 1 1 calc R U . . .
H12K H 0.8252 0.9306 0.1085 0.074 Uiso 1 1 calc R U . . .
H12L H 0.8869 0.8744 0.1371 0.074 Uiso 1 1 calc R U . . .
C127 C 1.3125(2) 0.8762(2) 0.14952(13) 0.0260(7) Uani 1 1 d . . . . .
H127 H 1.3578 0.8442 0.1403 0.031 Uiso 1 1 calc R U . . .
C128 C 1.4060(2) 0.9736(2) 0.15812(14) 0.0281(8) Uani 1 1 d . . . . .
C129 C 1.4511(3) 0.9576(3) 0.19678(16) 0.0356(9) Uani 1 1 d . . . . .
C130 C 1.5309(3) 0.9877(3) 0.19277(19) 0.0446(11) Uani 1 1 d . . . . .
H130 H 1.5619 0.9776 0.2178 0.054 Uiso 1 1 calc R U . . .
C131 C 1.5641(3) 1.0324(3) 0.1521(2) 0.0476(12) Uani 1 1 d . . . . .
H131 H 1.6170 1.0519 0.1500 0.057 Uiso 1 1 calc R U . . .
C132 C 1.5192(3) 1.0478(3) 0.11491(19) 0.0436(11) Uani 1 1 d . . . . .
H132 H 1.5423 1.0778 0.0878 0.052 Uiso 1 1 calc R U . . .
C133 C 1.4400(2) 1.0195(2) 0.11699(16) 0.0335(9) Uani 1 1 d . . . . .
C134 C 1.4184(3) 0.9085(3) 0.24186(16) 0.0449(11) Uani 1 1 d . . . . .
H134 H 1.3617 0.8944 0.2389 0.054 Uiso 1 1 calc R U . . .
C135 C 1.4693(5) 0.8313(4) 0.2521(3) 0.077(2) Uani 1 1 d . . . . .
H13D H 1.4468 0.8017 0.2808 0.116 Uiso 1 1 calc R U . . .
H13E H 1.5259 0.8433 0.2540 0.116 Uiso 1 1 calc R U . . .
H13F H 1.4675 0.8001 0.2279 0.116 Uiso 1 1 calc R U . . .
C136 C 1.4135(6) 0.9568(5) 0.2812(2) 0.087(2) Uani 1 1 d . . . . .
H13G H 1.3924 0.9244 0.3093 0.131 Uiso 1 1 calc R U . . .
H13H H 1.3770 1.0028 0.2749 0.131 Uiso 1 1 calc R U . . .
H13I H 1.4679 0.9736 0.2841 0.131 Uiso 1 1 calc R U . . .
C137 C 1.3911(3) 1.0361(3) 0.07540(15) 0.0378(9) Uani 1 1 d . . . . .
H137 H 1.3320 1.0389 0.0868 0.045 Uiso 1 1 calc R U . . .
C138 C 1.4043(3) 0.9687(3) 0.04650(17) 0.0468(11) Uani 1 1 d . . . . .
H13J H 1.3727 0.9808 0.0206 0.070 Uiso 1 1 calc R U . . .
H13K H 1.3864 0.9197 0.0650 0.070 Uiso 1 1 calc R U . . .
H13L H 1.4623 0.9632 0.0357 0.070 Uiso 1 1 calc R U . . .
C139 C 1.4116(3) 1.1154(3) 0.04486(18) 0.0513(12) Uani 1 1 d . . . . .
H13M H 1.3790 1.1230 0.0193 0.077 Uiso 1 1 calc R U . . .
H13N H 1.4696 1.1148 0.0336 0.077 Uiso 1 1 calc R U . . .
H13O H 1.3991 1.1582 0.0625 0.077 Uiso 1 1 calc R U . . .
C140 C 1.2234(2) 0.7744(2) 0.14022(14) 0.0273(7) Uani 1 1 d . . . . .
C141 C 1.2283(3) 0.7064(2) 0.17420(15) 0.0322(8) Uani 1 1 d . . . . .
C142 C 1.2109(3) 0.6327(3) 0.16327(18) 0.0419(10) Uani 1 1 d . . . . .
H142 H 1.2130 0.5876 0.1856 0.050 Uiso 1 1 calc R U . . .
C143 C 1.1905(3) 0.6249(3) 0.11994(19) 0.0448(11) Uani 1 1 d . . . . .
H143 H 1.1790 0.5752 0.1134 0.054 Uiso 1 1 calc R U . . .
C144 C 1.1876(3) 0.6919(3) 0.08662(17) 0.0418(10) Uani 1 1 d . . . . .
H144 H 1.1749 0.6865 0.0574 0.050 Uiso 1 1 calc R U . . .
C145 C 1.2032(3) 0.7672(3) 0.09605(15) 0.0332(8) Uani 1 1 d . . . . .
C146 C 1.2517(3) 0.7106(3) 0.22185(16) 0.0404(10) Uani 1 1 d . . . . .
H146 H 1.2505 0.7671 0.2253 0.049 Uiso 1 1 calc R U . . .
C147 C 1.1918(5) 0.6694(4) 0.2601(2) 0.0676(18) Uani 1 1 d . . . . .
H14D H 1.2095 0.6743 0.2894 0.101 Uiso 1 1 calc R U . . .
H14E H 1.1906 0.6140 0.2573 0.101 Uiso 1 1 calc R U . . .
H14F H 1.1372 0.6937 0.2580 0.101 Uiso 1 1 calc R U . . .
C148 C 1.3404(5) 0.6783(6) 0.2250(3) 0.092(3) Uani 1 1 d . . . . .
H14G H 1.3558 0.6810 0.2551 0.138 Uiso 1 1 calc R U . . .
H14H H 1.3771 0.7096 0.2021 0.138 Uiso 1 1 calc R U . . .
H14I H 1.3445 0.6238 0.2198 0.138 Uiso 1 1 calc R U . . .
C149 C 1.1962(3) 0.8390(3) 0.05896(15) 0.0392(10) Uani 1 1 d . . . . .
H149 H 1.2162 0.8850 0.0702 0.047 Uiso 1 1 calc R U . . .
C150 C 1.1048(3) 0.8567(4) 0.0515(2) 0.0583(14) Uani 1 1 d . . . . .
H15A H 1.1002 0.9023 0.0280 0.087 Uiso 1 1 calc R U . . .
H15B H 1.0739 0.8674 0.0797 0.087 Uiso 1 1 calc R U . . .
H15C H 1.0828 0.8114 0.0420 0.087 Uiso 1 1 calc R U . . .
C151 C 1.2484(4) 0.8294(4) 0.01388(19) 0.0626(15) Uani 1 1 d . . . . .
H15D H 1.2417 0.8766 -0.0082 0.094 Uiso 1 1 calc R U . . .
H15E H 1.2306 0.7841 0.0023 0.094 Uiso 1 1 calc R U . . .
H15F H 1.3058 0.8213 0.0191 0.094 Uiso 1 1 calc R U . . .
C202 C 0.6364(2) 0.8596(2) 0.51308(12) 0.0241(7) Uani 1 1 d . . . . .
H202 H 0.5915 0.8928 0.5215 0.029 Uiso 1 1 calc R U . . .
C203 C 0.5414(2) 0.7675(2) 0.49902(14) 0.0273(8) Uani 1 1 d . . . . .
C204 C 0.4994(3) 0.7857(3) 0.45952(17) 0.0380(9) Uani 1 1 d . . . . .
C205 C 0.4186(3) 0.7583(3) 0.4617(2) 0.0491(13) Uani 1 1 d . . . . .
H205 H 0.3897 0.7698 0.4359 0.059 Uiso 1 1 calc R U . . .
C206 C 0.3813(3) 0.7147(3) 0.5015(2) 0.0520(14) Uani 1 1 d . . . . .
H206 H 0.3276 0.6975 0.5023 0.062 Uiso 1 1 calc R U . . .
C207 C 0.4233(3) 0.6964(3) 0.5398(2) 0.0445(11) Uani 1 1 d . . . . .
H207 H 0.3979 0.6664 0.5664 0.053 Uiso 1 1 calc R U . . .
C208 C 0.5037(2) 0.7223(2) 0.53946(16) 0.0325(9) Uani 1 1 d . . . . .
C209 C 0.5365(3) 0.8345(4) 0.41576(18) 0.0514(13) Uani 1 1 d . . . . .
H209 H 0.5928 0.8472 0.4205 0.062 Uiso 1 1 calc R U . . .
C210 C 0.4873(5) 0.9131(4) 0.4049(3) 0.081(2) Uani 1 1 d . . . . .
H21A H 0.5123 0.9430 0.3768 0.121 Uiso 1 1 calc R U . . .
H21B H 0.4876 0.9435 0.4296 0.121 Uiso 1 1 calc R U . . .
H21C H 0.4310 0.9024 0.4014 0.121 Uiso 1 1 calc R U . . .
C211 C 0.5438(6) 0.7878(5) 0.3760(2) 0.094(3) Uani 1 1 d . . . . .
H21D H 0.5677 0.8202 0.3486 0.140 Uiso 1 1 calc R U . . .
H21E H 0.4896 0.7726 0.3713 0.140 Uiso 1 1 calc R U . . .
H21F H 0.5786 0.7407 0.3828 0.140 Uiso 1 1 calc R U . . .
C212 C 0.5478(3) 0.7022(3) 0.58194(16) 0.0374(9) Uani 1 1 d . . . . .
H212 H 0.6076 0.7030 0.5720 0.045 Uiso 1 1 calc R U . . .
C213 C 0.5280(4) 0.7653(3) 0.61366(18) 0.0504(12) Uani 1 1 d . . . . .
H21G H 0.5569 0.7512 0.6405 0.076 Uiso 1 1 calc R U . . .
H21H H 0.4692 0.7681 0.6228 0.076 Uiso 1 1 calc R U . . .
H21I H 0.5453 0.8163 0.5976 0.076 Uiso 1 1 calc R U . . .
C214 C 0.5298(3) 0.6197(3) 0.60894(19) 0.0501(12) Uani 1 1 d . . . . .
H21J H 0.5599 0.6107 0.6355 0.075 Uiso 1 1 calc R U . . .
H21K H 0.5469 0.5799 0.5897 0.075 Uiso 1 1 calc R U . . .
H21L H 0.4713 0.6165 0.6186 0.075 Uiso 1 1 calc R U . . .
C215 C 0.7272(2) 0.9555(2) 0.52783(14) 0.0256(7) Uani 1 1 d . . . . .
C216 C 0.7196(2) 1.0253(2) 0.49576(15) 0.0303(8) Uani 1 1 d . . . . .
C217 C 0.7378(3) 1.0977(2) 0.50851(18) 0.0384(10) Uani 1 1 d . . . . .
H217 H 0.7334 1.1444 0.4876 0.046 Uiso 1 1 calc R U . . .
C218 C 0.7621(3) 1.1017(3) 0.55118(19) 0.0429(11) Uani 1 1 d . . . . .
H218 H 0.7735 1.1506 0.5589 0.052 Uiso 1 1 calc R U . . .
C219 C 0.7693(3) 1.0327(3) 0.58234(17) 0.0390(10) Uani 1 1 d . . . . .
H219 H 0.7859 1.0355 0.6111 0.047 Uiso 1 1 calc R U . . .
C220 C 0.7522(2) 0.9589(2) 0.57142(15) 0.0319(8) Uani 1 1 d . . . . .
C221 C 0.6928(3) 1.0250(2) 0.44826(16) 0.0361(9) Uani 1 1 d . . . . .
H221 H 0.6887 0.9694 0.4440 0.043 Uiso 1 1 calc R U . . .
C222 C 0.6071(4) 1.0663(5) 0.4448(3) 0.077(2) Uani 1 1 d . . . . .
H22D H 0.5908 1.0656 0.4147 0.115 Uiso 1 1 calc R U . . .
H22E H 0.6092 1.1205 0.4500 0.115 Uiso 1 1 calc R U . . .
H22F H 0.5675 1.0386 0.4677 0.115 Uiso 1 1 calc R U . . .
C223 C 0.7559(4) 1.0642(4) 0.4102(2) 0.0621(15) Uani 1 1 d . . . . .
H22G H 0.7371 1.0628 0.3807 0.093 Uiso 1 1 calc R U . . .
H22H H 0.8087 1.0359 0.4119 0.093 Uiso 1 1 calc R U . . .
H22I H 0.7617 1.1187 0.4140 0.093 Uiso 1 1 calc R U . . .
C224 C 0.7590(3) 0.8847(3) 0.60726(15) 0.0392(10) Uani 1 1 d . . . . .
H224 H 0.7506 0.8381 0.5928 0.047 Uiso 1 1 calc R U . . .
C225 C 0.6913(4) 0.8875(4) 0.6475(2) 0.0662(16) Uani 1 1 d . . . . .
H22J H 0.6962 0.8402 0.6698 0.099 Uiso 1 1 calc R U . . .
H22K H 0.6376 0.8903 0.6364 0.099 Uiso 1 1 calc R U . . .
H22L H 0.6974 0.9337 0.6616 0.099 Uiso 1 1 calc R U . . .
C226 C 0.8440(3) 0.8742(4) 0.6252(2) 0.0576(14) Uani 1 1 d . . . . .
H22M H 0.8456 0.8267 0.6476 0.086 Uiso 1 1 calc R U . . .
H22N H 0.8537 0.9196 0.6392 0.086 Uiso 1 1 calc R U . . .
H22O H 0.8862 0.8698 0.6000 0.086 Uiso 1 1 calc R U . . .
C227 C 0.8596(2) 0.6299(2) 0.51705(12) 0.0217(7) Uani 1 1 d . . . . .
H227 H 0.8858 0.5799 0.5237 0.026 Uiso 1 1 calc R U . . .
C228 C 0.7330(2) 0.5710(2) 0.54624(14) 0.0268(7) Uani 1 1 d . . . . .
C229 C 0.6795(2) 0.5365(2) 0.52165(16) 0.0330(8) Uani 1 1 d . . . . .
C230 C 0.6374(3) 0.4693(3) 0.54333(18) 0.0394(10) Uani 1 1 d . . . . .
H230 H 0.6021 0.4459 0.5271 0.047 Uiso 1 1 calc R U . . .
C231 C 0.6467(3) 0.4364(3) 0.58852(18) 0.0432(11) Uani 1 1 d . . . . .
H231 H 0.6188 0.3909 0.6022 0.052 Uiso 1 1 calc R U . . .
C232 C 0.6979(3) 0.4719(3) 0.61301(16) 0.0385(10) Uani 1 1 d . . . . .
H232 H 0.7032 0.4503 0.6435 0.046 Uiso 1 1 calc R U . . .
C233 C 0.7419(2) 0.5394(2) 0.59295(14) 0.0300(8) Uani 1 1 d . . . . .
C234 C 0.6709(3) 0.5688(3) 0.47157(17) 0.0414(10) Uani 1 1 d . . . . .
H234 H 0.6858 0.6249 0.4663 0.050 Uiso 1 1 calc R U . . .
C235 C 0.7323(4) 0.5249(5) 0.4403(2) 0.075(2) Uani 1 1 d . . . . .
H23D H 0.7263 0.5458 0.4087 0.113 Uiso 1 1 calc R U . . .
H23E H 0.7213 0.4690 0.4460 0.113 Uiso 1 1 calc R U . . .
H23F H 0.7879 0.5322 0.4466 0.113 Uiso 1 1 calc R U . . .
C236 C 0.5836(3) 0.5662(3) 0.4581(2) 0.0497(12) Uani 1 1 d . . . . .
H23G H 0.5830 0.5875 0.4260 0.075 Uiso 1 1 calc R U . . .
H23H H 0.5460 0.5974 0.4763 0.075 Uiso 1 1 calc R U . . .
H23I H 0.5667 0.5119 0.4634 0.075 Uiso 1 1 calc R U . . .
C237 C 0.7944(3) 0.5808(3) 0.62101(15) 0.0364(9) Uani 1 1 d . . . . .
H237 H 0.8463 0.5945 0.6015 0.044 Uiso 1 1 calc R U . . .
C238 C 0.8185(4) 0.5293(3) 0.66493(18) 0.0541(13) Uani 1 1 d . . . . .
H23J H 0.8516 0.5594 0.6805 0.081 Uiso 1 1 calc R U . . .
H23K H 0.8500 0.4828 0.6572 0.081 Uiso 1 1 calc R U . . .
H23L H 0.7692 0.5134 0.6847 0.081 Uiso 1 1 calc R U . . .
C239 C 0.7533(4) 0.6582(3) 0.6327(2) 0.0547(13) Uani 1 1 d . . . . .
H23M H 0.7883 0.6824 0.6502 0.082 Uiso 1 1 calc R U . . .
H23N H 0.7007 0.6476 0.6505 0.082 Uiso 1 1 calc R U . . .
H23O H 0.7450 0.6937 0.6048 0.082 Uiso 1 1 calc R U . . .
C240 C 0.9905(2) 0.6810(2) 0.48810(14) 0.0267(7) Uani 1 1 d . . . . .
C241 C 1.0208(2) 0.6458(3) 0.44928(16) 0.0352(9) Uani 1 1 d . . . . .
C242 C 1.1066(3) 0.6342(3) 0.43961(19) 0.0481(12) Uani 1 1 d . . . . .
H242 H 1.1275 0.6103 0.4142 0.058 Uiso 1 1 calc R U . . .
C243 C 1.1609(3) 0.6575(4) 0.4670(2) 0.0538(14) Uani 1 1 d . . . . .
H243 H 1.2179 0.6490 0.4602 0.065 Uiso 1 1 calc R U . . .
C244 C 1.1308(3) 0.6935(3) 0.50459(19) 0.0443(11) Uani 1 1 d . . . . .
H244 H 1.1680 0.7095 0.5227 0.053 Uiso 1 1 calc R U . . .
C245 C 1.0456(2) 0.7063(2) 0.51592(15) 0.0304(8) Uani 1 1 d . . . . .
C246 C 0.9648(3) 0.6189(3) 0.41714(17) 0.0401(10) Uani 1 1 d . . . . .
H246 H 0.9078 0.6377 0.4260 0.048 Uiso 1 1 calc R U . . .
C247 C 0.9658(3) 0.5275(3) 0.4227(2) 0.0517(13) Uani 1 1 d . . . . .
H24A H 0.9301 0.5116 0.4023 0.077 Uiso 1 1 calc R U . . .
H24B H 0.9465 0.5062 0.4539 0.077 Uiso 1 1 calc R U . . .
H24C H 1.0215 0.5074 0.4153 0.077 Uiso 1 1 calc R U . . .
C248 C 0.9884(4) 0.6538(4) 0.36640(19) 0.0541(13) Uani 1 1 d . . . . .
H24D H 0.9515 0.6352 0.3476 0.081 Uiso 1 1 calc R U . . .
H24E H 1.0445 0.6370 0.3570 0.081 Uiso 1 1 calc R U . . .
H24F H 0.9841 0.7110 0.3628 0.081 Uiso 1 1 calc R U . . .
C249 C 1.0145(2) 0.7439(2) 0.55830(15) 0.0320(8) Uani 1 1 d . . . . .
H249 H 0.9575 0.7645 0.5549 0.038 Uiso 1 1 calc R U . . .
C250 C 1.0123(3) 0.6828(3) 0.60191(18) 0.0497(12) Uani 1 1 d . . . . .
H25D H 0.9923 0.7082 0.6280 0.075 Uiso 1 1 calc R U . . .
H25E H 1.0672 0.6602 0.6055 0.075 Uiso 1 1 calc R U . . .
H25F H 0.9758 0.6412 0.5997 0.075 Uiso 1 1 calc R U . . .
C251 C 1.0663(3) 0.8141(3) 0.5640(2) 0.0460(11) Uani 1 1 d . . . . .
H25G H 1.0439 0.8356 0.5912 0.069 Uiso 1 1 calc R U . . .
H25H H 1.0645 0.8548 0.5376 0.069 Uiso 1 1 calc R U . . .
H25I H 1.1228 0.7957 0.5669 0.069 Uiso 1 1 calc R U . . .
N1 N 0.85342(19) 0.42833(19) 0.17421(11) 0.0252(6) Uani 1 1 d . . . . .
N2 N 0.72665(19) 0.37405(18) 0.19200(12) 0.0265(6) Uani 1 1 d . . . . .
N3 N 0.66427(19) 0.61872(19) 0.18442(11) 0.0254(6) Uani 1 1 d . . . . .
N4 N 0.57702(19) 0.5340(2) 0.16387(11) 0.0274(6) Uani 1 1 d . . . . .
N101 N 1.16739(19) 1.09056(19) 0.14366(11) 0.0268(6) Uani 1 1 d . . . . .
N102 N 1.04313(19) 1.03698(19) 0.17336(11) 0.0265(6) Uani 1 1 d . . . . .
N103 N 1.32333(19) 0.94609(19) 0.16138(11) 0.0266(6) Uani 1 1 d . . . . .
N104 N 1.23469(19) 0.85217(18) 0.15099(11) 0.0254(6) Uani 1 1 d . . . . .
N301 N 0.62462(18) 0.79184(18) 0.49836(11) 0.0230(6) Uani 1 1 d . . . . .
N302 N 0.71400(18) 0.87928(18) 0.51559(11) 0.0230(6) Uani 1 1 d . . . . .
N303 N 0.77752(18) 0.63907(18) 0.52467(11) 0.0235(6) Uani 1 1 d . . . . .
N444 N 0.90332(18) 0.69328(18) 0.49979(11) 0.0242(6) Uani 1 1 d . . . . .
O1S O 0.83908(17) 0.60426(17) 0.11968(10) 0.0322(6) Uani 1 1 d . . . . .
O1T O 1.06822(18) 0.86069(18) 0.22332(11) 0.0356(6) Uani 1 1 d . . . . .
O1U O 0.88598(18) 0.86921(17) 0.44843(11) 0.0359(6) Uani 1 1 d . . . . .
C1S C 0.8949(3) 0.5938(3) 0.07886(17) 0.0460(11) Uani 1 1 d . . . . .
H1S1 H 0.8776 0.6284 0.0520 0.055 Uiso 1 1 calc R U . . .
H1S2 H 0.8962 0.5389 0.0734 0.055 Uiso 1 1 calc R U . . .
C1T C 1.0152(3) 0.8695(4) 0.2653(2) 0.0550(13) Uani 1 1 d . . . . .
H1T1 H 1.0115 0.9248 0.2702 0.066 Uiso 1 1 calc R U . . .
H1T2 H 1.0372 0.8371 0.2916 0.066 Uiso 1 1 calc R U . . .
C1U C 0.9423(4) 0.8598(4) 0.4075(2) 0.0566(14) Uani 1 1 d . . . . .
H1U1 H 0.9217 0.8910 0.3804 0.068 Uiso 1 1 calc R U . . .
H1U2 H 0.9475 0.8042 0.4032 0.068 Uiso 1 1 calc R U . . .
C2S C 0.9794(3) 0.6158(4) 0.0890(2) 0.0549(14) Uani 1 1 d . . . . .
H2S1 H 1.0078 0.5707 0.1060 0.066 Uiso 1 1 calc R U . . .
H2S2 H 1.0140 0.6353 0.0609 0.066 Uiso 1 1 calc R U . . .
C2T C 0.9316(4) 0.8422(4) 0.2590(2) 0.0696(18) Uani 1 1 d . . . . .
H2T1 H 0.9022 0.8198 0.2883 0.083 Uiso 1 1 calc R U . . .
H2T2 H 0.8979 0.8857 0.2443 0.083 Uiso 1 1 calc R U . . .
C2U C 1.0227(4) 0.8879(4) 0.4147(2) 0.0655(17) Uani 1 1 d . . . . .
H2U1 H 1.0534 0.9093 0.3856 0.079 Uiso 1 1 calc R U . . .
H2U2 H 1.0559 0.8452 0.4305 0.079 Uiso 1 1 calc R U . . .
C3S C 0.9569(3) 0.6806(3) 0.1179(2) 0.0519(13) Uani 1 1 d . . . . .
H3S1 H 0.9474 0.7315 0.0987 0.062 Uiso 1 1 calc R U . . .
H3S2 H 1.0004 0.6857 0.1371 0.062 Uiso 1 1 calc R U . . .
C3T C 0.9526(3) 0.7808(4) 0.2291(2) 0.0585(15) Uani 1 1 d . . . . .
H3T1 H 0.9067 0.7747 0.2117 0.070 Uiso 1 1 calc R U . . .
H3T2 H 0.9659 0.7298 0.2471 0.070 Uiso 1 1 calc R U . . .
C3U C 0.9996(3) 0.9518(3) 0.4439(2) 0.0534(13) Uani 1 1 d . . . . .
H3U1 H 0.9869 1.0023 0.4251 0.064 Uiso 1 1 calc R U . . .
H3U2 H 1.0441 0.9589 0.4620 0.064 Uiso 1 1 calc R U . . .
C4S C 0.8782(3) 0.6531(3) 0.14689(16) 0.0397(10) Uani 1 1 d . . . . .
H4S1 H 0.8907 0.6219 0.1759 0.048 Uiso 1 1 calc R U . . .
H4S2 H 0.8420 0.6983 0.1532 0.048 Uiso 1 1 calc R U . . .
C4T C 1.0270(3) 0.8115(3) 0.19738(17) 0.0422(10) Uani 1 1 d . . . . .
H4T1 H 1.0637 0.7677 0.1892 0.051 Uiso 1 1 calc R U . . .
H4T2 H 1.0101 0.8430 0.1694 0.051 Uiso 1 1 calc R U . . .
C4U C 0.9235(3) 0.9208(3) 0.47459(17) 0.0401(10) Uani 1 1 d . . . . .
H4U1 H 0.9389 0.8910 0.5034 0.048 Uiso 1 1 calc R U . . .
H4U2 H 0.8852 0.9645 0.4813 0.048 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
Nd1 O1 2.224(3) . ?
Nd1 N2 2.435(3) . ?
Nd1 N3 2.439(3) . ?
Nd1 O1S 2.471(3) . ?
Nd1 N4 2.481(3) . ?
Nd1 N1 2.495(3) . ?
P1 C1 1.557(6) . ?
C1 O1 1.252(6) . ?
Nd2 O101 2.333(4) . ?
Nd2 N104 2.425(3) . ?
Nd2 N101 2.436(3) . ?
Nd2 O1T 2.471(3) . ?
Nd2 N103 2.486(3) . ?
Nd2 N102 2.494(3) . ?
P101 C101 1.565(10) . ?
C101 O101 1.248(10) . ?
Nd3 O201 2.349(5) . ?
Nd3 N302 2.416(3) . ?
Nd3 N303 2.460(3) . ?
Nd3 O1U 2.477(3) . ?
Nd3 N444 2.484(3) . ?
Nd3 N301 2.489(3) . ?
Nd3 C202 2.842(4) . ?
Nd3 C227 2.847(3) . ?
P201 C201 1.595(14) . ?
C201 O201 1.192(14) . ?
C2 N1 1.323(5) . ?
C2 N2 1.325(5) . ?
C2 H2 0.9300 . ?
C3 C8 1.399(6) . ?
C3 C4 1.409(6) . ?
C3 N1 1.435(5) . ?
C4 C5 1.393(6) . ?
C4 C9 1.518(8) . ?
C5 C6 1.385(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(6) . ?
C7 H7 0.9300 . ?
C8 C12 1.514(7) . ?
C9 C10 1.525(8) . ?
C9 C11 1.552(8) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.527(8) . ?
C12 C14 1.539(6) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.407(6) . ?
C15 C20 1.413(6) . ?
C15 N2 1.423(5) . ?
C16 C17 1.397(7) . ?
C16 C21 1.502(8) . ?
C17 C18 1.382(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(6) . ?
C19 H19 0.9300 . ?
C20 C24 1.529(7) . ?
C21 C22 1.510(9) . ?
C21 C23 1.522(7) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C26 1.527(7) . ?
C24 C25 1.531(7) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N4 1.315(5) . ?
C27 N3 1.321(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.405(6) . ?
C28 C33 1.409(5) . ?
C28 N3 1.432(5) . ?
C29 C30 1.404(6) . ?
C29 C34 1.523(6) . ?
C30 C31 1.377(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.382(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.396(6) . ?
C32 H32 0.9300 . ?
C33 C37 1.520(6) . ?
C34 C36 1.477(8) . ?
C34 C35 1.486(7) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.515(8) . ?
C37 C39 1.520(7) . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C45 1.401(7) . ?
C40 C41 1.402(7) . ?
C40 N4 1.429(5) . ?
C41 C42 1.394(7) . ?
C41 C46 1.511(9) . ?
C42 C43 1.372(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.371(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.395(6) . ?
C44 H44 0.9300 . ?
C45 C49 1.506(7) . ?
C46 C47 1.507(10) . ?
C46 C48 1.517(11) . ?
C46 H46 0.9800 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C51 1.513(6) . ?
C49 C50 1.532(7) . ?
C49 H49 0.9800 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C102 N102 1.326(5) . ?
C102 N101 1.328(5) . ?
C102 H102 0.9300 . ?
C103 C104 1.406(6) . ?
C103 C108 1.413(6) . ?
C103 N101 1.423(5) . ?
C104 C105 1.391(6) . ?
C104 C109 1.514(7) . ?
C105 C106 1.387(8) . ?
C105 H105 0.9300 . ?
C106 C107 1.379(8) . ?
C106 H106 0.9300 . ?
C107 C108 1.403(6) . ?
C107 H107 0.9300 . ?
C108 C112 1.520(7) . ?
C109 C110 1.515(6) . ?
C109 C111 1.533(7) . ?
C109 H109 0.9800 . ?
C110 H11D 0.9600 . ?
C110 H11E 0.9600 . ?
C110 H11F 0.9600 . ?
C111 H11G 0.9600 . ?
C111 H11H 0.9600 . ?
C111 H11I 0.9600 . ?
C112 C114 1.515(6) . ?
C112 C113 1.530(7) . ?
C112 H112 0.9800 . ?
C113 H11J 0.9600 . ?
C113 H11K 0.9600 . ?
C113 H11L 0.9600 . ?
C114 H11M 0.9600 . ?
C114 H11N 0.9600 . ?
C114 H11O 0.9600 . ?
C115 C116 1.402(6) . ?
C115 C120 1.412(5) . ?
C115 N102 1.426(5) . ?
C116 C117 1.395(6) . ?
C116 C121 1.524(6) . ?
C117 C118 1.380(7) . ?
C117 H117 0.9300 . ?
C118 C119 1.380(7) . ?
C118 H118 0.9300 . ?
C119 C120 1.397(6) . ?
C119 H119 0.9300 . ?
C120 C124 1.509(6) . ?
C121 C122 1.531(7) . ?
C121 C123 1.535(7) . ?
C121 H121 0.9800 . ?
C122 H12A 0.9600 . ?
C122 H12B 0.9600 . ?
C122 H12C 0.9600 . ?
C123 H12D 0.9600 . ?
C123 H12E 0.9600 . ?
C123 H12F 0.9600 . ?
C124 C125 1.533(7) . ?
C124 C126 1.537(6) . ?
C124 H124 0.9800 . ?
C125 H12G 0.9600 . ?
C125 H12H 0.9600 . ?
C125 H12I 0.9600 . ?
C126 H12J 0.9600 . ?
C126 H12K 0.9600 . ?
C126 H12L 0.9600 . ?
C127 N103 1.317(5) . ?
C127 N104 1.342(5) . ?
C127 H127 0.9300 . ?
C128 C133 1.408(6) . ?
C128 C129 1.410(6) . ?
C128 N103 1.431(5) . ?
C129 C130 1.403(6) . ?
C129 C134 1.512(7) . ?
C130 C131 1.384(8) . ?
C130 H130 0.9300 . ?
C131 C132 1.371(8) . ?
C131 H131 0.9300 . ?
C132 C133 1.389(6) . ?
C132 H132 0.9300 . ?
C133 C137 1.519(6) . ?
C134 C135 1.517(8) . ?
C134 C136 1.517(8) . ?
C134 H134 0.9800 . ?
C135 H13D 0.9600 . ?
C135 H13E 0.9600 . ?
C135 H13F 0.9600 . ?
C136 H13G 0.9600 . ?
C136 H13H 0.9600 . ?
C136 H13I 0.9600 . ?
C137 C138 1.526(7) . ?
C137 C139 1.528(6) . ?
C137 H137 0.9800 . ?
C138 H13J 0.9600 . ?
C138 H13K 0.9600 . ?
C138 H13L 0.9600 . ?
C139 H13M 0.9600 . ?
C139 H13N 0.9600 . ?
C139 H13O 0.9600 . ?
C140 C145 1.408(6) . ?
C140 C141 1.410(6) . ?
C140 N104 1.432(5) . ?
C141 C142 1.394(6) . ?
C141 C146 1.514(6) . ?
C142 C143 1.387(7) . ?
C142 H142 0.9300 . ?
C143 C144 1.383(7) . ?
C143 H143 0.9300 . ?
C144 C145 1.396(6) . ?
C144 H144 0.9300 . ?
C145 C149 1.513(6) . ?
C146 C147 1.512(8) . ?
C146 C148 1.518(8) . ?
C146 H146 0.9800 . ?
C147 H14D 0.9600 . ?
C147 H14E 0.9600 . ?
C147 H14F 0.9600 . ?
C148 H14G 0.9600 . ?
C148 H14H 0.9600 . ?
C148 H14I 0.9600 . ?
C149 C151 1.521(7) . ?
C149 C150 1.530(7) . ?
C149 H149 0.9800 . ?
C150 H15A 0.9600 . ?
C150 H15B 0.9600 . ?
C150 H15C 0.9600 . ?
C151 H15D 0.9600 . ?
C151 H15E 0.9600 . ?
C151 H15F 0.9600 . ?
C202 N301 1.325(5) . ?
C202 N302 1.332(5) . ?
C202 H202 0.9300 . ?
C203 C204 1.403(6) . ?
C203 C208 1.408(6) . ?
C203 N301 1.430(5) . ?
C204 C205 1.406(7) . ?
C204 C209 1.501(8) . ?
C205 C206 1.380(9) . ?
C205 H205 0.9300 . ?
C206 C207 1.375(8) . ?
C206 H206 0.9300 . ?
C207 C208 1.398(6) . ?
C207 H207 0.9300 . ?
C208 C212 1.500(6) . ?
C209 C211 1.510(8) . ?
C209 C210 1.525(9) . ?
C209 H209 0.9800 . ?
C210 H21A 0.9600 . ?
C210 H21B 0.9600 . ?
C210 H21C 0.9600 . ?
C211 H21D 0.9600 . ?
C211 H21E 0.9600 . ?
C211 H21F 0.9600 . ?
C212 C214 1.524(6) . ?
C212 C213 1.530(7) . ?
C212 H212 0.9800 . ?
C213 H21G 0.9600 . ?
C213 H21H 0.9600 . ?
C213 H21I 0.9600 . ?
C214 H21J 0.9600 . ?
C214 H21K 0.9600 . ?
C214 H21L 0.9600 . ?
C215 C216 1.405(6) . ?
C215 C220 1.407(6) . ?
C215 N302 1.432(5) . ?
C216 C217 1.399(6) . ?
C216 C221 1.518(6) . ?
C217 C218 1.377(7) . ?
C217 H217 0.9300 . ?
C218 C219 1.379(7) . ?
C218 H218 0.9300 . ?
C219 C220 1.392(6) . ?
C219 H219 0.9300 . ?
C220 C224 1.520(6) . ?
C221 C223 1.526(7) . ?
C221 C222 1.527(7) . ?
C221 H221 0.9800 . ?
C222 H22D 0.9600 . ?
C222 H22E 0.9600 . ?
C222 H22F 0.9600 . ?
C223 H22G 0.9600 . ?
C223 H22H 0.9600 . ?
C223 H22I 0.9600 . ?
C224 C226 1.523(7) . ?
C224 C225 1.528(7) . ?
C224 H224 0.9800 . ?
C225 H22J 0.9600 . ?
C225 H22K 0.9600 . ?
C225 H22L 0.9600 . ?
C226 H22M 0.9600 . ?
C226 H22N 0.9600 . ?
C226 H22O 0.9600 . ?
C227 N444 1.322(5) . ?
C227 N303 1.328(5) . ?
C227 H227 0.9300 . ?
C228 C229 1.401(6) . ?
C228 N303 1.420(5) . ?
C228 C233 1.420(6) . ?
C229 C230 1.391(6) . ?
C229 C234 1.514(6) . ?
C230 C231 1.386(7) . ?
C230 H230 0.9300 . ?
C231 C232 1.382(7) . ?
C231 H231 0.9300 . ?
C232 C233 1.398(6) . ?
C232 H232 0.9300 . ?
C233 C237 1.524(6) . ?
C234 C236 1.518(6) . ?
C234 C235 1.523(8) . ?
C234 H234 0.9800 . ?
C235 H23D 0.9600 . ?
C235 H23E 0.9600 . ?
C235 H23F 0.9600 . ?
C236 H23G 0.9600 . ?
C236 H23H 0.9600 . ?
C236 H23I 0.9600 . ?
C237 C239 1.511(7) . ?
C237 C238 1.523(6) . ?
C237 H237 0.9800 . ?
C238 H23J 0.9600 . ?
C238 H23K 0.9600 . ?
C238 H23L 0.9600 . ?
C239 H23M 0.9600 . ?
C239 H23N 0.9600 . ?
C239 H23O 0.9600 . ?
C240 C241 1.403(6) . ?
C240 C245 1.410(5) . ?
C240 N444 1.427(4) . ?
C241 C242 1.397(6) . ?
C241 C246 1.524(6) . ?
C242 C243 1.376(7) . ?
C242 H242 0.9300 . ?
C243 C244 1.380(7) . ?
C243 H243 0.9300 . ?
C244 C245 1.395(6) . ?
C244 H244 0.9300 . ?
C245 C249 1.518(6) . ?
C246 C247 1.535(7) . ?
C246 C248 1.536(7) . ?
C246 H246 0.9800 . ?
C247 H24A 0.9600 . ?
C247 H24B 0.9600 . ?
C247 H24C 0.9600 . ?
C248 H24D 0.9600 . ?
C248 H24E 0.9600 . ?
C248 H24F 0.9600 . ?
C249 C250 1.520(7) . ?
C249 C251 1.538(6) . ?
C249 H249 0.9800 . ?
C250 H25D 0.9600 . ?
C250 H25E 0.9600 . ?
C250 H25F 0.9600 . ?
C251 H25G 0.9600 . ?
C251 H25H 0.9600 . ?
C251 H25I 0.9600 . ?
O1S C1S 1.451(5) . ?
O1S C4S 1.458(5) . ?
O1T C1T 1.448(6) . ?
O1T C4T 1.455(5) . ?
O1U C1U 1.455(6) . ?
O1U C4U 1.457(5) . ?
C1S C2S 1.514(7) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
C1T C2T 1.498(8) . ?
C1T H1T1 0.9700 . ?
C1T H1T2 0.9700 . ?
C1U C2U 1.462(8) . ?
C1U H1U1 0.9700 . ?
C1U H1U2 0.9700 . ?
C2S C3S 1.502(7) . ?
C2S H2S1 0.9700 . ?
C2S H2S2 0.9700 . ?
C2T C3T 1.473(8) . ?
C2T H2T1 0.9700 . ?
C2T H2T2 0.9700 . ?
C2U C3U 1.498(8) . ?
C2U H2U1 0.9700 . ?
C2U H2U2 0.9700 . ?
C3S C4S 1.505(6) . ?
C3S H3S1 0.9700 . ?
C3S H3S2 0.9700 . ?
C3T C4T 1.504(7) . ?
C3T H3T1 0.9700 . ?
C3T H3T2 0.9700 . ?
C3U C4U 1.512(6) . ?
C3U H3U1 0.9700 . ?
C3U H3U2 0.9700 . ?
C4S H4S1 0.9700 . ?
C4S H4S2 0.9700 . ?
C4T H4T1 0.9700 . ?
C4T H4T2 0.9700 . ?
C4U H4U1 0.9700 . ?
C4U H4U2 0.9700 . ?

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 Nd1 N2 108.19(13) . . ?
O1 Nd1 N3 125.40(13) . . ?
N2 Nd1 N3 118.93(11) . . ?
O1 Nd1 O1S 83.38(12) . . ?
N2 Nd1 O1S 134.18(10) . . ?
N3 Nd1 O1S 82.92(10) . . ?
O1 Nd1 N4 97.81(12) . . ?
N2 Nd1 N4 94.14(11) . . ?
N3 Nd1 N4 54.93(10) . . ?
O1S Nd1 N4 128.97(10) . . ?
O1 Nd1 N1 105.00(12) . . ?
N2 Nd1 N1 54.84(10) . . ?
N3 Nd1 N1 123.70(10) . . ?
O1S Nd1 N1 79.38(10) . . ?
N4 Nd1 N1 145.84(11) . . ?
O1 C1 P1 177.3(5) . . ?
C1 O1 Nd1 166.5(4) . . ?
O101 Nd2 N104 122.95(14) . . ?
O101 Nd2 N101 113.45(15) . . ?
N104 Nd2 N101 115.56(11) . . ?
O101 Nd2 O1T 83.83(13) . . ?
N104 Nd2 O1T 83.34(10) . . ?
N101 Nd2 O1T 133.24(10) . . ?
O101 Nd2 N103 99.15(12) . . ?
N104 Nd2 N103 55.45(10) . . ?
N101 Nd2 N103 88.89(11) . . ?
O1T Nd2 N103 132.82(10) . . ?
O101 Nd2 N102 106.34(13) . . ?
N104 Nd2 N102 124.90(11) . . ?
N101 Nd2 N102 55.09(10) . . ?
O1T Nd2 N102 78.70(10) . . ?
N103 Nd2 N102 141.80(11) . . ?
O101 C101 P101 178.9(6) . . ?
C101 O101 Nd2 122.7(4) . . ?
O201 Nd3 N302 125.13(16) . . ?
O201 Nd3 N303 111.18(16) . . ?
N302 Nd3 N303 115.59(11) . . ?
O201 Nd3 O1U 85.53(14) . . ?
N302 Nd3 O1U 83.00(10) . . ?
N303 Nd3 O1U 133.06(10) . . ?
O201 Nd3 N444 105.97(14) . . ?
N302 Nd3 N444 123.66(10) . . ?
N303 Nd3 N444 54.91(10) . . ?
O1U Nd3 N444 78.60(10) . . ?
O201 Nd3 N301 97.34(13) . . ?
N302 Nd3 N301 55.51(10) . . ?
N303 Nd3 N301 91.47(10) . . ?
O1U Nd3 N301 130.98(10) . . ?
N444 Nd3 N301 144.11(10) . . ?
O201 Nd3 C202 111.55(14) . . ?
N302 Nd3 C202 27.88(10) . . ?
N303 Nd3 C202 106.88(10) . . ?
O1U Nd3 C202 106.55(10) . . ?
N444 Nd3 C202 142.38(10) . . ?
N301 Nd3 C202 27.78(10) . . ?
O201 Nd3 C227 107.08(16) . . ?
N302 Nd3 C227 127.66(10) . . ?
N303 Nd3 C227 27.77(10) . . ?
O1U Nd3 C227 106.26(10) . . ?
N444 Nd3 C227 27.67(10) . . ?
N301 Nd3 C227 119.12(10) . . ?
C202 Nd3 C227 130.44(10) . . ?
O201 C201 P201 178.3(7) . . ?
C201 O201 Nd3 117.6(5) . . ?
N1 C2 N2 118.1(3) . . ?
N1 C2 H2 120.9 . . ?
N2 C2 H2 120.9 . . ?
C8 C3 C4 120.5(4) . . ?
C8 C3 N1 118.7(4) . . ?
C4 C3 N1 120.7(4) . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 C9 118.2(5) . . ?
C3 C4 C9 123.2(4) . . ?
C6 C5 C4 121.6(6) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 C5 119.2(5) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 121.5(6) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C3 C8 C7 118.5(5) . . ?
C3 C8 C12 122.2(4) . . ?
C7 C8 C12 119.2(5) . . ?
C4 C9 C10 111.2(4) . . ?
C4 C9 C11 110.4(6) . . ?
C10 C9 C11 110.4(5) . . ?
C4 C9 H9 108.2 . . ?
C10 C9 H9 108.2 . . ?
C11 C9 H9 108.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C13 111.2(4) . . ?
C8 C12 C14 112.9(5) . . ?
C13 C12 C14 109.7(4) . . ?
C8 C12 H12 107.6 . . ?
C13 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 121.0(4) . . ?
C16 C15 N2 119.1(4) . . ?
C20 C15 N2 119.9(4) . . ?
C17 C16 C15 117.8(5) . . ?
C17 C16 C21 120.9(5) . . ?
C15 C16 C21 121.3(4) . . ?
C18 C17 C16 121.8(5) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 118.7(5) . . ?
C19 C20 C24 121.3(5) . . ?
C15 C20 C24 119.9(4) . . ?
C16 C21 C22 111.4(5) . . ?
C16 C21 C23 115.1(5) . . ?
C22 C21 C23 109.6(5) . . ?
C16 C21 H21 106.8 . . ?
C22 C21 H21 106.8 . . ?
C23 C21 H21 106.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C20 111.1(4) . . ?
C26 C24 C25 109.4(4) . . ?
C20 C24 C25 114.6(4) . . ?
C26 C24 H24 107.1 . . ?
C20 C24 H24 107.1 . . ?
C25 C24 H24 107.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 N3 118.8(3) . . ?
N4 C27 H27 120.6 . . ?
N3 C27 H27 120.6 . . ?
C29 C28 C33 120.7(4) . . ?
C29 C28 N3 121.0(3) . . ?
C33 C28 N3 118.2(3) . . ?
C30 C29 C28 118.0(4) . . ?
C30 C29 C34 119.5(4) . . ?
C28 C29 C34 122.5(4) . . ?
C31 C30 C29 121.6(4) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 119.9(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 118.9(4) . . ?
C32 C33 C37 119.8(4) . . ?
C28 C33 C37 121.2(4) . . ?
C36 C34 C35 109.0(7) . . ?
C36 C34 C29 112.8(4) . . ?
C35 C34 C29 114.0(4) . . ?
C36 C34 H34 106.9 . . ?
C35 C34 H34 106.9 . . ?
C29 C34 H34 106.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 111.0(5) . . ?
C38 C37 C33 110.3(4) . . ?
C39 C37 C33 113.6(4) . . ?
C38 C37 H37 107.2 . . ?
C39 C37 H37 107.2 . . ?
C33 C37 H37 107.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 121.3(4) . . ?
C45 C40 N4 118.6(4) . . ?
C41 C40 N4 120.0(4) . . ?
C42 C41 C40 118.6(5) . . ?
C42 C41 C46 118.0(5) . . ?
C40 C41 C46 123.4(4) . . ?
C43 C42 C41 120.5(6) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 121.6(6) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C44 C45 C40 117.5(5) . . ?
C44 C45 C49 121.9(5) . . ?
C40 C45 C49 120.6(4) . . ?
C47 C46 C41 112.1(6) . . ?
C47 C46 C48 109.1(7) . . ?
C41 C46 C48 112.9(7) . . ?
C47 C46 H46 107.5 . . ?
C41 C46 H46 107.5 . . ?
C48 C46 H46 107.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 C51 114.5(5) . . ?
C45 C49 C50 110.5(4) . . ?
C51 C49 C50 109.8(4) . . ?
C45 C49 H49 107.2 . . ?
C51 C49 H49 107.2 . . ?
C50 C49 H49 107.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N102 C102 N101 118.4(3) . . ?
N102 C102 H102 120.8 . . ?
N101 C102 H102 120.8 . . ?
C104 C103 C108 121.6(4) . . ?
C104 C103 N101 119.1(4) . . ?
C108 C103 N101 119.3(4) . . ?
C105 C104 C103 118.0(4) . . ?
C105 C104 C109 121.4(4) . . ?
C103 C104 C109 120.6(4) . . ?
C106 C105 C104 121.4(5) . . ?
C106 C105 H105 119.3 . . ?
C104 C105 H105 119.3 . . ?
C107 C106 C105 120.2(4) . . ?
C107 C106 H106 119.9 . . ?
C105 C106 H106 119.9 . . ?
C106 C107 C108 121.0(5) . . ?
C106 C107 H107 119.5 . . ?
C108 C107 H107 119.5 . . ?
C107 C108 C103 117.8(5) . . ?
C107 C108 C112 120.8(4) . . ?
C103 C108 C112 121.4(4) . . ?
C104 C109 C110 114.0(4) . . ?
C104 C109 C111 110.2(4) . . ?
C110 C109 C111 110.9(4) . . ?
C104 C109 H109 107.2 . . ?
C110 C109 H109 107.2 . . ?
C111 C109 H109 107.2 . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C114 C112 C108 115.6(5) . . ?
C114 C112 C113 109.4(4) . . ?
C108 C112 C113 110.8(4) . . ?
C114 C112 H112 106.8 . . ?
C108 C112 H112 106.8 . . ?
C113 C112 H112 106.8 . . ?
C112 C113 H11J 109.5 . . ?
C112 C113 H11K 109.5 . . ?
H11J C113 H11K 109.5 . . ?
C112 C113 H11L 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C112 C114 H11M 109.5 . . ?
C112 C114 H11N 109.5 . . ?
H11M C114 H11N 109.5 . . ?
C112 C114 H11O 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
C116 C115 C120 120.5(4) . . ?
C116 C115 N102 121.1(3) . . ?
C120 C115 N102 118.4(3) . . ?
C117 C116 C115 118.4(4) . . ?
C117 C116 C121 118.6(4) . . ?
C115 C116 C121 123.0(4) . . ?
C118 C117 C116 121.6(5) . . ?
C118 C117 H117 119.2 . . ?
C116 C117 H117 119.2 . . ?
C117 C118 C119 119.8(4) . . ?
C117 C118 H118 120.1 . . ?
C119 C118 H118 120.1 . . ?
C118 C119 C120 120.9(4) . . ?
C118 C119 H119 119.5 . . ?
C120 C119 H119 119.5 . . ?
C119 C120 C115 118.8(4) . . ?
C119 C120 C124 119.6(4) . . ?
C115 C120 C124 121.6(4) . . ?
C116 C121 C122 110.7(4) . . ?
C116 C121 C123 112.6(4) . . ?
C122 C121 C123 109.6(4) . . ?
C116 C121 H121 107.9 . . ?
C122 C121 H121 107.9 . . ?
C123 C121 H121 107.9 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C120 C124 C125 110.7(4) . . ?
C120 C124 C126 113.0(4) . . ?
C125 C124 C126 109.4(4) . . ?
C120 C124 H124 107.8 . . ?
C125 C124 H124 107.8 . . ?
C126 C124 H124 107.8 . . ?
C124 C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C124 C125 H12I 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C124 C126 H12J 109.5 . . ?
C124 C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
C124 C126 H12L 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
N103 C127 N104 118.5(3) . . ?
N103 C127 H127 120.7 . . ?
N104 C127 H127 120.7 . . ?
C133 C128 C129 120.6(4) . . ?
C133 C128 N103 119.6(4) . . ?
C129 C128 N103 119.8(4) . . ?
C130 C129 C128 118.2(4) . . ?
C130 C129 C134 118.6(4) . . ?
C128 C129 C134 123.2(4) . . ?
C131 C130 C129 120.9(4) . . ?
C131 C130 H130 119.5 . . ?
C129 C130 H130 119.5 . . ?
C132 C131 C130 120.3(4) . . ?
C132 C131 H131 119.8 . . ?
C130 C131 H131 119.8 . . ?
C131 C132 C133 121.2(5) . . ?
C131 C132 H132 119.4 . . ?
C133 C132 H132 119.4 . . ?
C132 C133 C128 118.9(4) . . ?
C132 C133 C137 120.8(4) . . ?
C128 C133 C137 120.3(4) . . ?
C129 C134 C135 111.7(4) . . ?
C129 C134 C136 111.0(5) . . ?
C135 C134 C136 111.4(6) . . ?
C129 C134 H134 107.5 . . ?
C135 C134 H134 107.5 . . ?
C136 C134 H134 107.5 . . ?
C134 C135 H13D 109.5 . . ?
C134 C135 H13E 109.5 . . ?
H13D C135 H13E 109.5 . . ?
C134 C135 H13F 109.5 . . ?
H13D C135 H13F 109.5 . . ?
H13E C135 H13F 109.5 . . ?
C134 C136 H13G 109.5 . . ?
C134 C136 H13H 109.5 . . ?
H13G C136 H13H 109.5 . . ?
C134 C136 H13I 109.5 . . ?
H13G C136 H13I 109.5 . . ?
H13H C136 H13I 109.5 . . ?
C133 C137 C138 111.4(4) . . ?
C133 C137 C139 112.9(4) . . ?
C138 C137 C139 109.5(4) . . ?
C133 C137 H137 107.6 . . ?
C138 C137 H137 107.6 . . ?
C139 C137 H137 107.6 . . ?
C137 C138 H13J 109.5 . . ?
C137 C138 H13K 109.5 . . ?
H13J C138 H13K 109.5 . . ?
C137 C138 H13L 109.5 . . ?
H13J C138 H13L 109.5 . . ?
H13K C138 H13L 109.5 . . ?
C137 C139 H13M 109.5 . . ?
C137 C139 H13N 109.5 . . ?
H13M C139 H13N 109.5 . . ?
C137 C139 H13O 109.5 . . ?
H13M C139 H13O 109.5 . . ?
H13N C139 H13O 109.5 . . ?
C145 C140 C141 120.4(4) . . ?
C145 C140 N104 119.2(4) . . ?
C141 C140 N104 120.3(4) . . ?
C142 C141 C140 118.4(4) . . ?
C142 C141 C146 119.1(4) . . ?
C140 C141 C146 122.5(4) . . ?
C143 C142 C141 121.7(4) . . ?
C143 C142 H142 119.2 . . ?
C141 C142 H142 119.2 . . ?
C144 C143 C142 119.3(4) . . ?
C144 C143 H143 120.3 . . ?
C142 C143 H143 120.3 . . ?
C143 C144 C145 121.2(4) . . ?
C143 C144 H144 119.4 . . ?
C145 C144 H144 119.4 . . ?
C144 C145 C140 118.9(4) . . ?
C144 C145 C149 119.2(4) . . ?
C140 C145 C149 121.9(4) . . ?
C147 C146 C141 113.2(4) . . ?
C147 C146 C148 112.1(5) . . ?
C141 C146 C148 109.0(5) . . ?
C147 C146 H146 107.4 . . ?
C141 C146 H146 107.4 . . ?
C148 C146 H146 107.4 . . ?
C146 C147 H14D 109.5 . . ?
C146 C147 H14E 109.5 . . ?
H14D C147 H14E 109.5 . . ?
C146 C147 H14F 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
C146 C148 H14G 109.5 . . ?
C146 C148 H14H 109.5 . . ?
H14G C148 H14H 109.5 . . ?
C146 C148 H14I 109.5 . . ?
H14G C148 H14I 109.5 . . ?
H14H C148 H14I 109.5 . . ?
C145 C149 C151 113.2(4) . . ?
C145 C149 C150 109.4(4) . . ?
C151 C149 C150 110.9(4) . . ?
C145 C149 H149 107.7 . . ?
C151 C149 H149 107.7 . . ?
C150 C149 H149 107.7 . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C149 C151 H15D 109.5 . . ?
C149 C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C149 C151 H15F 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
N301 C202 N302 118.6(3) . . ?
N301 C202 Nd3 61.10(19) . . ?
N302 C202 Nd3 57.97(19) . . ?
N301 C202 H202 120.7 . . ?
N302 C202 H202 120.7 . . ?
Nd3 C202 H202 173.0 . . ?
C204 C203 C208 120.7(4) . . ?
C204 C203 N301 120.5(4) . . ?
C208 C203 N301 118.8(3) . . ?
C203 C204 C205 118.0(5) . . ?
C203 C204 C209 122.8(4) . . ?
C205 C204 C209 119.2(4) . . ?
C206 C205 C204 121.3(5) . . ?
C206 C205 H205 119.3 . . ?
C204 C205 H205 119.3 . . ?
C207 C206 C205 120.2(4) . . ?
C207 C206 H206 119.9 . . ?
C205 C206 H206 119.9 . . ?
C206 C207 C208 120.7(5) . . ?
C206 C207 H207 119.6 . . ?
C208 C207 H207 119.6 . . ?
C207 C208 C203 119.0(4) . . ?
C207 C208 C212 119.7(4) . . ?
C203 C208 C212 121.3(3) . . ?
C204 C209 C211 111.3(5) . . ?
C204 C209 C210 111.3(5) . . ?
C211 C209 C210 111.3(6) . . ?
C204 C209 H209 107.6 . . ?
C211 C209 H209 107.6 . . ?
C210 C209 H209 107.6 . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C209 C211 H21D 109.5 . . ?
C209 C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C209 C211 H21F 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C208 C212 C214 113.8(4) . . ?
C208 C212 C213 111.1(4) . . ?
C214 C212 C213 109.7(4) . . ?
C208 C212 H212 107.3 . . ?
C214 C212 H212 107.3 . . ?
C213 C212 H212 107.3 . . ?
C212 C213 H21G 109.5 . . ?
C212 C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
C212 C213 H21I 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
C212 C214 H21J 109.5 . . ?
C212 C214 H21K 109.5 . . ?
H21J C214 H21K 109.5 . . ?
C212 C214 H21L 109.5 . . ?
H21J C214 H21L 109.5 . . ?
H21K C214 H21L 109.5 . . ?
C216 C215 C220 120.5(4) . . ?
C216 C215 N302 120.3(4) . . ?
C220 C215 N302 119.1(3) . . ?
C217 C216 C215 118.1(4) . . ?
C217 C216 C221 119.2(4) . . ?
C215 C216 C221 122.8(4) . . ?
C218 C217 C216 121.8(4) . . ?
C218 C217 H217 119.1 . . ?
C216 C217 H217 119.1 . . ?
C217 C218 C219 119.6(4) . . ?
C217 C218 H218 120.2 . . ?
C219 C218 H218 120.2 . . ?
C218 C219 C220 121.1(4) . . ?
C218 C219 H219 119.5 . . ?
C220 C219 H219 119.5 . . ?
C219 C220 C215 119.0(4) . . ?
C219 C220 C224 119.3(4) . . ?
C215 C220 C224 121.7(4) . . ?
C216 C221 C223 111.8(4) . . ?
C216 C221 C222 110.2(4) . . ?
C223 C221 C222 110.6(5) . . ?
C216 C221 H221 108.1 . . ?
C223 C221 H221 108.1 . . ?
C222 C221 H221 108.1 . . ?
C221 C222 H22D 109.5 . . ?
C221 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
C221 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
C221 C223 H22G 109.5 . . ?
C221 C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
C221 C223 H22I 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
C220 C224 C226 112.2(4) . . ?
C220 C224 C225 110.4(4) . . ?
C226 C224 C225 109.7(4) . . ?
C220 C224 H224 108.2 . . ?
C226 C224 H224 108.2 . . ?
C225 C224 H224 108.2 . . ?
C224 C225 H22J 109.5 . . ?
C224 C225 H22K 109.5 . . ?
H22J C225 H22K 109.5 . . ?
C224 C225 H22L 109.5 . . ?
H22J C225 H22L 109.5 . . ?
H22K C225 H22L 109.5 . . ?
C224 C226 H22M 109.5 . . ?
C224 C226 H22N 109.5 . . ?
H22M C226 H22N 109.5 . . ?
C224 C226 H22O 109.5 . . ?
H22M C226 H22O 109.5 . . ?
H22N C226 H22O 109.5 . . ?
N444 C227 N303 118.7(3) . . ?
N444 C227 Nd3 60.70(18) . . ?
N303 C227 Nd3 59.67(18) . . ?
N444 C227 H227 120.7 . . ?
N303 C227 H227 120.7 . . ?
Nd3 C227 H227 167.1 . . ?
C229 C228 N303 119.9(4) . . ?
C229 C228 C233 120.5(4) . . ?
N303 C228 C233 119.6(4) . . ?
C230 C229 C228 118.8(4) . . ?
C230 C229 C234 120.2(4) . . ?
C228 C229 C234 120.9(4) . . ?
C231 C230 C229 121.6(4) . . ?
C231 C230 H230 119.2 . . ?
C229 C230 H230 119.2 . . ?
C232 C231 C230 119.4(4) . . ?
C232 C231 H231 120.3 . . ?
C230 C231 H231 120.3 . . ?
C231 C232 C233 121.5(4) . . ?
C231 C232 H232 119.2 . . ?
C233 C232 H232 119.2 . . ?
C232 C233 C228 118.1(4) . . ?
C232 C233 C237 121.1(4) . . ?
C228 C233 C237 120.7(4) . . ?
C229 C234 C236 114.3(4) . . ?
C229 C234 C235 110.2(4) . . ?
C236 C234 C235 110.0(4) . . ?
C229 C234 H234 107.4 . . ?
C236 C234 H234 107.4 . . ?
C235 C234 H234 107.4 . . ?
C234 C235 H23D 109.5 . . ?
C234 C235 H23E 109.5 . . ?
H23D C235 H23E 109.5 . . ?
C234 C235 H23F 109.5 . . ?
H23D C235 H23F 109.5 . . ?
H23E C235 H23F 109.5 . . ?
C234 C236 H23G 109.5 . . ?
C234 C236 H23H 109.5 . . ?
H23G C236 H23H 109.5 . . ?
C234 C236 H23I 109.5 . . ?
H23G C236 H23I 109.5 . . ?
H23H C236 H23I 109.5 . . ?
C239 C237 C238 109.3(4) . . ?
C239 C237 C233 112.0(4) . . ?
C238 C237 C233 114.6(4) . . ?
C239 C237 H237 106.9 . . ?
C238 C237 H237 106.9 . . ?
C233 C237 H237 106.9 . . ?
C237 C238 H23J 109.5 . . ?
C237 C238 H23K 109.5 . . ?
H23J C238 H23K 109.5 . . ?
C237 C238 H23L 109.5 . . ?
H23J C238 H23L 109.5 . . ?
H23K C238 H23L 109.5 . . ?
C237 C239 H23M 109.5 . . ?
C237 C239 H23N 109.5 . . ?
H23M C239 H23N 109.5 . . ?
C237 C239 H23O 109.5 . . ?
H23M C239 H23O 109.5 . . ?
H23N C239 H23O 109.5 . . ?
C241 C240 C245 120.7(3) . . ?
C241 C240 N444 120.8(3) . . ?
C245 C240 N444 118.5(3) . . ?
C242 C241 C240 118.6(4) . . ?
C242 C241 C246 118.0(4) . . ?
C240 C241 C246 123.4(4) . . ?
C243 C242 C241 121.2(4) . . ?
C243 C242 H242 119.4 . . ?
C241 C242 H242 119.4 . . ?
C242 C243 C244 119.9(4) . . ?
C242 C243 H243 120.0 . . ?
C244 C243 H243 120.0 . . ?
C243 C244 C245 121.3(4) . . ?
C243 C244 H244 119.3 . . ?
C245 C244 H244 119.3 . . ?
C244 C245 C240 118.3(4) . . ?
C244 C245 C249 120.0(4) . . ?
C240 C245 C249 121.7(3) . . ?
C241 C246 C247 110.6(4) . . ?
C241 C246 C248 112.6(4) . . ?
C247 C246 C248 109.9(4) . . ?
C241 C246 H246 107.8 . . ?
C247 C246 H246 107.8 . . ?
C248 C246 H246 107.8 . . ?
C246 C247 H24A 109.5 . . ?
C246 C247 H24B 109.5 . . ?
H24A C247 H24B 109.5 . . ?
C246 C247 H24C 109.5 . . ?
H24A C247 H24C 109.5 . . ?
H24B C247 H24C 109.5 . . ?
C246 C248 H24D 109.5 . . ?
C246 C248 H24E 109.5 . . ?
H24D C248 H24E 109.5 . . ?
C246 C248 H24F 109.5 . . ?
H24D C248 H24F 109.5 . . ?
H24E C248 H24F 109.5 . . ?
C245 C249 C250 111.4(4) . . ?
C245 C249 C251 113.0(4) . . ?
C250 C249 C251 109.0(4) . . ?
C245 C249 H249 107.7 . . ?
C250 C249 H249 107.7 . . ?
C251 C249 H249 107.7 . . ?
C249 C250 H25D 109.5 . . ?
C249 C250 H25E 109.5 . . ?
H25D C250 H25E 109.5 . . ?
C249 C250 H25F 109.5 . . ?
H25D C250 H25F 109.5 . . ?
H25E C250 H25F 109.5 . . ?
C249 C251 H25G 109.5 . . ?
C249 C251 H25H 109.5 . . ?
H25G C251 H25H 109.5 . . ?
C249 C251 H25I 109.5 . . ?
H25G C251 H25I 109.5 . . ?
H25H C251 H25I 109.5 . . ?
C2 N1 C3 116.4(3) . . ?
C2 N1 Nd1 91.2(2) . . ?
C3 N1 Nd1 146.6(2) . . ?
C2 N2 C15 117.5(3) . . ?
C2 N2 Nd1 93.7(2) . . ?
C15 N2 Nd1 147.5(3) . . ?
C27 N3 C28 119.2(3) . . ?
C27 N3 Nd1 93.7(2) . . ?
C28 N3 Nd1 144.9(2) . . ?
C27 N4 C40 119.9(3) . . ?
C27 N4 Nd1 92.0(2) . . ?
C40 N4 Nd1 147.1(3) . . ?
C102 N101 C103 116.4(3) . . ?
C102 N101 Nd2 93.5(2) . . ?
C103 N101 Nd2 148.4(3) . . ?
C102 N102 C115 117.7(3) . . ?
C102 N102 Nd2 91.0(2) . . ?
C115 N102 Nd2 147.4(3) . . ?
C127 N103 C128 118.9(3) . . ?
C127 N103 Nd2 91.5(2) . . ?
C128 N103 Nd2 148.9(2) . . ?
C127 N104 C140 118.3(3) . . ?
C127 N104 Nd2 93.6(2) . . ?
C140 N104 Nd2 145.8(2) . . ?
C202 N301 C203 118.7(3) . . ?
C202 N301 Nd3 91.1(2) . . ?
C203 N301 Nd3 150.0(2) . . ?
C202 N302 C215 118.6(3) . . ?
C202 N302 Nd3 94.2(2) . . ?
C215 N302 Nd3 144.9(2) . . ?
C227 N303 C228 117.2(3) . . ?
C227 N303 Nd3 92.6(2) . . ?
C228 N303 Nd3 148.5(2) . . ?
C227 N444 C240 117.7(3) . . ?
C227 N444 Nd3 91.6(2) . . ?
C240 N444 Nd3 144.8(3) . . ?
C1S O1S C4S 109.2(3) . . ?
C1S O1S Nd1 119.7(2) . . ?
C4S O1S Nd1 126.8(2) . . ?
C1T O1T C4T 108.6(3) . . ?
C1T O1T Nd2 120.8(3) . . ?
C4T O1T Nd2 125.8(3) . . ?
C1U O1U C4U 108.6(3) . . ?
C1U O1U Nd3 120.3(3) . . ?
C4U O1U Nd3 127.6(3) . . ?
O1S C1S C2S 105.2(4) . . ?
O1S C1S H1S1 110.7 . . ?
C2S C1S H1S1 110.7 . . ?
O1S C1S H1S2 110.7 . . ?
C2S C1S H1S2 110.7 . . ?
H1S1 C1S H1S2 108.8 . . ?
O1T C1T C2T 106.1(4) . . ?
O1T C1T H1T1 110.5 . . ?
C2T C1T H1T1 110.5 . . ?
O1T C1T H1T2 110.5 . . ?
C2T C1T H1T2 110.5 . . ?
H1T1 C1T H1T2 108.7 . . ?
O1U C1U C2U 106.7(5) . . ?
O1U C1U H1U1 110.4 . . ?
C2U C1U H1U1 110.4 . . ?
O1U C1U H1U2 110.4 . . ?
C2U C1U H1U2 110.4 . . ?
H1U1 C1U H1U2 108.6 . . ?
C3S C2S C1S 102.0(4) . . ?
C3S C2S H2S1 111.4 . . ?
C1S C2S H2S1 111.4 . . ?
C3S C2S H2S2 111.4 . . ?
C1S C2S H2S2 111.4 . . ?
H2S1 C2S H2S2 109.2 . . ?
C3T C2T C1T 102.8(5) . . ?
C3T C2T H2T1 111.2 . . ?
C1T C2T H2T1 111.2 . . ?
C3T C2T H2T2 111.2 . . ?
C1T C2T H2T2 111.2 . . ?
H2T1 C2T H2T2 109.1 . . ?
C1U C2U C3U 103.4(5) . . ?
C1U C2U H2U1 111.1 . . ?
C3U C2U H2U1 111.1 . . ?
C1U C2U H2U2 111.1 . . ?
C3U C2U H2U2 111.1 . . ?
H2U1 C2U H2U2 109.0 . . ?
C2S C3S C4S 103.7(4) . . ?
C2S C3S H3S1 111.0 . . ?
C4S C3S H3S1 111.0 . . ?
C2S C3S H3S2 111.0 . . ?
C4S C3S H3S2 111.0 . . ?
H3S1 C3S H3S2 109.0 . . ?
C2T C3T C4T 104.5(5) . . ?
C2T C3T H3T1 110.9 . . ?
C4T C3T H3T1 110.9 . . ?
C2T C3T H3T2 110.9 . . ?
C4T C3T H3T2 110.9 . . ?
H3T1 C3T H3T2 108.9 . . ?
C2U C3U C4U 103.6(4) . . ?
C2U C3U H3U1 111.0 . . ?
C4U C3U H3U1 111.0 . . ?
C2U C3U H3U2 111.0 . . ?
C4U C3U H3U2 111.0 . . ?
H3U1 C3U H3U2 109.0 . . ?
O1S C4S C3S 105.5(4) . . ?
O1S C4S H4S1 110.6 . . ?
C3S C4S H4S1 110.6 . . ?
O1S C4S H4S2 110.6 . . ?
C3S C4S H4S2 110.6 . . ?
H4S1 C4S H4S2 108.8 . . ?
O1T C4T C3T 105.2(4) . . ?
O1T C4T H4T1 110.7 . . ?
C3T C4T H4T1 110.7 . . ?
O1T C4T H4T2 110.7 . . ?
C3T C4T H4T2 110.7 . . ?
H4T1 C4T H4T2 108.8 . . ?
O1U C4U C3U 105.1(4) . . ?
O1U C4U H4U1 110.7 . . ?
C3U C4U H4U1 110.7 . . ?
O1U C4U H4U2 110.7 . . ?
C3U C4U H4U2 110.7 . . ?
H4U1 C4U H4U2 108.8 . . ?

_refine_diff_density_max         3.343
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.088

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_SB630
_database_code_depnum_ccdc_archive 'CCDC 1857889'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [Na(18-crown-6)](THF)2][Nd(OCP)2{CH[N(Dipp)]2}2]*0.5THF*0.5hex
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C76 H117 N4 Na Nd O11 P2, 0.5(C4 H8 O), 0.5(C6 H14)'
_chemical_formula_sum            'C81 H128 N4 Na Nd O11.50 P2'
_chemical_formula_weight         1571.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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                   16.6407(2)
_cell_length_b                   24.6511(3)
_cell_length_c                   20.6049(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.0970(10)
_cell_angle_gamma                90
_cell_volume                     8440.02(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23470
_cell_measurement_theta_min      3.7240
_cell_measurement_theta_max      76.2840

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             3340
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    5.557
_shelx_estimated_absorpt_T_min   0.374
_shelx_estimated_absorpt_T_max   0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74879
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            54103
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.586
_diffrn_reflns_theta_max         78.541
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17600
_reflns_number_gt                15908
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0443P)²+3.7417P] 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         17600
_refine_ls_number_parameters     971
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.006
_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
Nd1 Nd 0.76245(2) 0.59839(2) 0.20961(2) 0.02039(4) Uani 1 1 d . . . . .
O1 O 0.65507(10) 0.53909(7) 0.19830(8) 0.0385(4) Uani 1 1 d . . . . .
C1 C 0.61131(15) 0.49993(12) 0.18421(12) 0.0424(6) Uani 1 1 d . . . . .
P1 P 0.55666(7) 0.45030(5) 0.16509(5) 0.0826(3) Uani 1 1 d . . . . .
O2 O 0.88315(9) 0.64586(7) 0.22173(8) 0.0387(4) Uani 1 1 d . . . . .
C2 C 0.95250(14) 0.65705(10) 0.23766(12) 0.0357(5) Uani 1 1 d . . . . .
P2 P 1.04185(4) 0.67046(4) 0.25872(5) 0.0623(2) Uani 1 1 d . . . . .
N1 N 0.71681(10) 0.65085(7) 0.30483(8) 0.0230(3) Uani 1 1 d . . . . .
N2 N 0.77775(10) 0.56928(7) 0.32630(8) 0.0248(3) Uani 1 1 d . . . . .
N3 N 0.78873(11) 0.59508(7) 0.09087(9) 0.0258(3) Uani 1 1 d . . . . .
N4 N 0.69907(10) 0.65757(7) 0.12487(8) 0.0248(3) Uani 1 1 d . . . . .
C3 C 0.74406(12) 0.61397(8) 0.34717(10) 0.0244(4) Uani 1 1 d . . . . .
H3 H 0.739362 0.619656 0.392413 0.029 Uiso 1 1 calc R U . . .
C4 C 0.68429(12) 0.69989(8) 0.32904(9) 0.0249(4) Uani 1 1 d . . . . .
C5 C 0.60234(13) 0.71082(9) 0.31510(11) 0.0323(4) Uani 1 1 d . . . . .
C6 C 0.56961(15) 0.75784(10) 0.33943(13) 0.0413(5) Uani 1 1 d . . . . .
H6 H 0.513987 0.765055 0.330713 0.050 Uiso 1 1 calc R U . . .
C7 C 0.61554(16) 0.79446(10) 0.37594(13) 0.0435(6) Uani 1 1 d . . . . .
H7 H 0.591688 0.826086 0.392915 0.052 Uiso 1 1 calc R U . . .
C8 C 0.69615(16) 0.78452(10) 0.38737(12) 0.0389(5) Uani 1 1 d . . . . .
H8 H 0.728217 0.810051 0.411663 0.047 Uiso 1 1 calc R U . . .
C9 C 0.73234(13) 0.73755(8) 0.36401(10) 0.0287(4) Uani 1 1 d . . . . .
C10 C 0.55196(14) 0.67060(11) 0.27560(15) 0.0469(6) Uani 1 1 d . . . . .
H10 H 0.586226 0.655962 0.241254 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5272(2) 0.62299(14) 0.3166(2) 0.0799(13) Uani 1 1 d . . . . .
H11A H 0.574797 0.607872 0.340125 0.120 Uiso 1 1 calc R U . . .
H11B H 0.502111 0.595058 0.288359 0.120 Uiso 1 1 calc R U . . .
H11C H 0.488639 0.635276 0.347764 0.120 Uiso 1 1 calc R U . . .
C12 C 0.47823(17) 0.69633(14) 0.24125(18) 0.0630(9) Uani 1 1 d . . . . .
H12A H 0.440931 0.708270 0.273587 0.094 Uiso 1 1 calc R U . . .
H12B H 0.451453 0.669663 0.212184 0.094 Uiso 1 1 calc R U . . .
H12C H 0.494799 0.727616 0.215858 0.094 Uiso 1 1 calc R U . . .
C13 C 0.82187(14) 0.72979(9) 0.37687(11) 0.0341(5) Uani 1 1 d . . . . .
H13 H 0.836077 0.693044 0.360434 0.041 Uiso 1 1 calc R U . . .
C14 C 0.8433(2) 0.73100(14) 0.44946(15) 0.0604(8) Uani 1 1 d . . . . .
H14A H 0.830391 0.766777 0.466850 0.091 Uiso 1 1 calc R U . . .
H14B H 0.900933 0.723866 0.457255 0.091 Uiso 1 1 calc R U . . .
H14C H 0.812342 0.703147 0.471107 0.091 Uiso 1 1 calc R U . . .
C15 C 0.87006(17) 0.77131(13) 0.3408(2) 0.0636(9) Uani 1 1 d . . . . .
H15A H 0.858957 0.767017 0.293912 0.095 Uiso 1 1 calc R U . . .
H15B H 0.927606 0.765773 0.351360 0.095 Uiso 1 1 calc R U . . .
H15C H 0.854703 0.807921 0.353940 0.095 Uiso 1 1 calc R U . . .
C16 C 0.80273(13) 0.52800(8) 0.37107(10) 0.0271(4) Uani 1 1 d . . . . .
C17 C 0.74775(14) 0.48861(9) 0.39114(11) 0.0334(5) Uani 1 1 d . . . . .
C18 C 0.77493(17) 0.44786(11) 0.43338(14) 0.0459(6) Uani 1 1 d . . . . .
H18 H 0.737975 0.421635 0.447681 0.055 Uiso 1 1 calc R U . . .
C19 C 0.85452(18) 0.44489(11) 0.45484(14) 0.0501(7) Uani 1 1 d . . . . .
H19 H 0.872274 0.416909 0.483889 0.060 Uiso 1 1 calc R U . . .
C20 C 0.90827(16) 0.48263(11) 0.43403(13) 0.0428(6) Uani 1 1 d . . . . .
H20 H 0.963212 0.480060 0.448796 0.051 Uiso 1 1 calc R U . . .
C21 C 0.88450(13) 0.52440(9) 0.39203(11) 0.0315(4) Uani 1 1 d . . . . .
C22 C 0.66034(15) 0.48891(10) 0.36694(13) 0.0395(5) Uani 1 1 d . . . . .
H22 H 0.654754 0.515015 0.329828 0.047 Uiso 1 1 calc R U . . .
C23 C 0.63217(17) 0.43351(12) 0.34191(16) 0.0519(7) Uani 1 1 d . . . . .
H23A H 0.669283 0.420145 0.310195 0.078 Uiso 1 1 calc R U . . .
H23B H 0.578027 0.436761 0.321094 0.078 Uiso 1 1 calc R U . . .
H23C H 0.631100 0.408007 0.378337 0.078 Uiso 1 1 calc R U . . .
C24 C 0.6058(2) 0.50808(17) 0.41869(19) 0.0690(9) Uani 1 1 d . . . . .
H24A H 0.611783 0.484048 0.456528 0.104 Uiso 1 1 calc R U . . .
H24B H 0.549827 0.507468 0.401375 0.104 Uiso 1 1 calc R U . . .
H24C H 0.620597 0.545162 0.431694 0.104 Uiso 1 1 calc R U . . .
C25 C 0.94472(13) 0.56599(9) 0.37131(11) 0.0324(4) Uani 1 1 d . . . . .
H25 H 0.922232 0.583007 0.330182 0.039 Uiso 1 1 calc R U . . .
C26 C 1.02638(16) 0.54180(12) 0.35733(16) 0.0494(6) Uani 1 1 d . . . . .
H26A H 1.052264 0.527702 0.397732 0.074 Uiso 1 1 calc R U . . .
H26B H 1.060443 0.569933 0.339471 0.074 Uiso 1 1 calc R U . . .
H26C H 1.018887 0.512210 0.325818 0.074 Uiso 1 1 calc R U . . .
C27 C 0.95542(16) 0.61080(11) 0.42188(13) 0.0417(5) Uani 1 1 d . . . . .
H27A H 0.902770 0.626157 0.430613 0.063 Uiso 1 1 calc R U . . .
H27B H 0.989984 0.639314 0.405472 0.063 Uiso 1 1 calc R U . . .
H27C H 0.980396 0.595760 0.462127 0.063 Uiso 1 1 calc R U . . .
C28 C 0.73717(11) 0.63437(8) 0.07738(10) 0.0251(4) Uani 1 1 d . . . . .
C29 C 0.83237(12) 0.57170(9) 0.04049(10) 0.0275(4) Uani 1 1 d . . . . .
C30 C 0.80686(14) 0.52164(9) 0.01329(11) 0.0333(5) Uani 1 1 d . . . . .
C31 C 0.85077(17) 0.49860(10) -0.03520(13) 0.0431(6) Uani 1 1 d . . . . .
H31 H 0.833778 0.465110 -0.054191 0.052 Uiso 1 1 calc R U . . .
C32 C 0.91836(17) 0.52371(12) -0.05592(13) 0.0483(6) Uani 1 1 d . . . . .
H32 H 0.947318 0.507783 -0.089549 0.058 Uiso 1 1 calc R U . . .
C33 C 0.94447(16) 0.57184(11) -0.02828(13) 0.0434(6) Uani 1 1 d . . . . .
H33 H 0.991736 0.588479 -0.042856 0.052 Uiso 1 1 calc R U . . .
C34 C 0.90292(14) 0.59673(9) 0.02075(11) 0.0330(5) Uani 1 1 d . . . . .
C35 C 0.73160(16) 0.49346(10) 0.03408(13) 0.0422(6) Uani 1 1 d . . . . .
H35 H 0.718343 0.508932 0.077077 0.051 Uiso 1 1 calc R U . . .
C36 C 0.66186(19) 0.50553(16) -0.01343(18) 0.0652(9) Uani 1 1 d . . . . .
H36A H 0.656664 0.544858 -0.019163 0.098 Uiso 1 1 calc R U . . .
H36B H 0.612216 0.491005 0.003320 0.098 Uiso 1 1 calc R U . . .
H36C H 0.671333 0.488560 -0.055346 0.098 Uiso 1 1 calc R U . . .
C37 C 0.7426(2) 0.43176(12) 0.04300(17) 0.0627(9) Uani 1 1 d . . . . .
H37A H 0.745519 0.414475 0.000363 0.094 Uiso 1 1 calc R U . . .
H37B H 0.696837 0.416927 0.065190 0.094 Uiso 1 1 calc R U . . .
H37C H 0.792463 0.424654 0.069126 0.094 Uiso 1 1 calc R U . . .
C38 C 0.93509(15) 0.64910(11) 0.05114(12) 0.0407(5) Uani 1 1 d . . . . .
H38 H 0.905657 0.655792 0.091429 0.049 Uiso 1 1 calc R U . . .
C39 C 0.9201(2) 0.69722(12) 0.00631(15) 0.0534(7) Uani 1 1 d . . . . .
H39A H 0.948894 0.691950 -0.033437 0.080 Uiso 1 1 calc R U . . .
H39B H 0.939313 0.730413 0.028234 0.080 Uiso 1 1 calc R U . . .
H39C H 0.862255 0.700420 -0.004845 0.080 Uiso 1 1 calc R U . . .
C40 C 1.02447(18) 0.64490(16) 0.07084(17) 0.0640(9) Uani 1 1 d . . . . .
H40A H 1.033730 0.613489 0.099422 0.096 Uiso 1 1 calc R U . . .
H40B H 1.042006 0.677980 0.093882 0.096 Uiso 1 1 calc R U . . .
H40C H 1.055139 0.640539 0.031896 0.096 Uiso 1 1 calc R U . . .
C41 C 0.63967(13) 0.69713(9) 0.10780(11) 0.0310(4) Uani 1 1 d . . . . .
C42 C 0.56830(15) 0.68209(12) 0.07350(14) 0.0448(6) Uani 1 1 d . . . . .
C43 C 0.51357(19) 0.72275(15) 0.05640(19) 0.0687(10) Uani 1 1 d . . . . .
H43 H 0.464938 0.713413 0.032757 0.082 Uiso 1 1 calc R U . . .
C44 C 0.5275(2) 0.77606(15) 0.0726(2) 0.0758(11) Uani 1 1 d . . . . .
H44 H 0.489658 0.803086 0.058756 0.091 Uiso 1 1 calc R U . . .
C45 C 0.59598(18) 0.79053(12) 0.10872(16) 0.0533(7) Uani 1 1 d . . . . .
H45 H 0.604536 0.827358 0.120781 0.064 Uiso 1 1 calc R U . . .
C46 C 0.65297(14) 0.75136(9) 0.12777(11) 0.0338(5) Uani 1 1 d . . . . .
C47 C 0.54691(16) 0.62289(12) 0.05779(15) 0.0488(6) Uani 1 1 d . . . . .
H47 H 0.597463 0.600983 0.062612 0.059 Uiso 1 1 calc R U . . .
C48 C 0.5127(2) 0.61653(17) -0.01158(16) 0.0655(9) Uani 1 1 d . . . . .
H48A H 0.462061 0.636726 -0.017100 0.098 Uiso 1 1 calc R U . . .
H48B H 0.502680 0.578040 -0.020775 0.098 Uiso 1 1 calc R U . . .
H48C H 0.551239 0.630708 -0.041643 0.098 Uiso 1 1 calc R U . . .
C49 C 0.4878(2) 0.60021(15) 0.10429(18) 0.0672(9) Uani 1 1 d . . . . .
H49A H 0.510636 0.603359 0.148982 0.101 Uiso 1 1 calc R U . . .
H49B H 0.477352 0.561943 0.094081 0.101 Uiso 1 1 calc R U . . .
H49C H 0.437339 0.620659 0.099850 0.101 Uiso 1 1 calc R U . . .
C50 C 0.72815(13) 0.76643(9) 0.16716(11) 0.0333(5) Uani 1 1 d . . . . .
H50 H 0.741973 0.735339 0.196882 0.040 Uiso 1 1 calc R U . . .
C51 C 0.79830(17) 0.77437(12) 0.12398(16) 0.0540(7) Uani 1 1 d . . . . .
H51A H 0.805374 0.741613 0.097946 0.081 Uiso 1 1 calc R U . . .
H51B H 0.847470 0.781264 0.151062 0.081 Uiso 1 1 calc R U . . .
H51C H 0.787348 0.805361 0.095049 0.081 Uiso 1 1 calc R U . . .
C52 C 0.71718(18) 0.81647(10) 0.20957(13) 0.0436(6) Uani 1 1 d . . . . .
H52A H 0.706842 0.848236 0.181767 0.065 Uiso 1 1 calc R U . . .
H52B H 0.766148 0.822480 0.237227 0.065 Uiso 1 1 calc R U . . .
H52C H 0.671533 0.810778 0.236912 0.065 Uiso 1 1 calc R U . . .
O3 O 0.84324(9) 0.51516(6) 0.20243(9) 0.0363(4) Uani 1 1 d D . . . .
C53 C 0.81753(14) 0.46158(9) 0.22167(12) 0.0355(5) Uani 1 1 d D . . . .
H53A H 0.784658 0.444032 0.186099 0.043 Uiso 1 1 calc R U . . .
H53B H 0.785460 0.463648 0.260687 0.043 Uiso 1 1 calc R U . . .
C54 C 0.89399(17) 0.43080(11) 0.23606(17) 0.0503(7) Uani 1 1 d D . . . .
H54A H 0.886058 0.391412 0.228840 0.060 Uiso 1 1 calc R U . . .
H54B H 0.914965 0.436903 0.281349 0.060 Uiso 1 1 calc R U . . .
C55 C 0.95000(16) 0.45465(10) 0.18765(16) 0.0490(7) Uani 1 1 d D . . . .
H55A H 1.006994 0.450827 0.203367 0.059 Uiso 1 1 calc R U . . .
H55B H 0.942250 0.436788 0.144739 0.059 Uiso 1 1 calc R U . . .
C56 C 0.92570(14) 0.51336(10) 0.18379(13) 0.0389(5) Uani 1 1 d D . . . .
H56A H 0.960655 0.535555 0.213752 0.047 Uiso 1 1 calc R U . . .
H56B H 0.929822 0.527307 0.139033 0.047 Uiso 1 1 calc R U . . .
Na1 Na 0.22459(5) 0.85804(4) 0.19500(5) 0.03689(19) Uani 1 1 d . . . . .
O101 O 0.22535(12) 0.84491(9) 0.31634(10) 0.0497(4) Uani 1 1 d . . . . .
O102 O 0.36708(11) 0.87373(7) 0.26243(9) 0.0437(4) Uani 1 1 d . . . . .
O103 O 0.34355(11) 0.88751(8) 0.13417(9) 0.0445(4) Uani 1 1 d . . . . .
O104 O 0.21862(13) 0.86701(10) 0.05192(14) 0.0699(7) Uani 1 1 d . . . . .
O105 O 0.09576(13) 0.80868(11) 0.10968(12) 0.0686(6) Uani 1 1 d . . . . .
O106 O 0.08832(11) 0.84545(9) 0.23810(11) 0.0515(5) Uani 1 1 d . . . . .
O107 O 0.27164(11) 0.76866(7) 0.18193(10) 0.0456(4) Uani 1 1 d . . . . .
O108 O 0.20161(12) 0.95368(8) 0.20527(11) 0.0537(5) Uani 1 1 d . . . . .
C101 C 0.29235(19) 0.86426(15) 0.35444(15) 0.0552(7) Uani 1 1 d . . . . .
H10A H 0.291979 0.849477 0.399097 0.066 Uiso 1 1 calc R U . . .
H10B H 0.291156 0.904355 0.356885 0.066 Uiso 1 1 calc R U . . .
C102 C 0.36562(17) 0.84567(13) 0.32210(15) 0.0512(7) Uani 1 1 d . . . . .
H10C H 0.414617 0.853930 0.349720 0.061 Uiso 1 1 calc R U . . .
H10D H 0.363262 0.806040 0.314469 0.061 Uiso 1 1 calc R U . . .
C103 C 0.42335(15) 0.85178(11) 0.22094(15) 0.0454(6) Uani 1 1 d . . . . .
H10E H 0.408437 0.814091 0.208854 0.055 Uiso 1 1 calc R U . . .
H10F H 0.477760 0.851461 0.242896 0.055 Uiso 1 1 calc R U . . .
C104 C 0.42235(17) 0.88653(13) 0.16244(16) 0.0521(7) Uani 1 1 d . . . . .
H10G H 0.439762 0.923750 0.174511 0.063 Uiso 1 1 calc R U . . .
H10H H 0.459824 0.871917 0.131064 0.063 Uiso 1 1 calc R U . . .
C105 C 0.3405(2) 0.91173(14) 0.07250(15) 0.0609(9) Uani 1 1 d . . . . .
H10I H 0.369277 0.888814 0.041822 0.073 Uiso 1 1 calc R U . . .
H10J H 0.367044 0.947681 0.074966 0.073 Uiso 1 1 calc R U . . .
C106 C 0.2554(2) 0.91793(13) 0.04937(15) 0.0597(8) Uani 1 1 d . . . . .
H10K H 0.227989 0.943981 0.077277 0.072 Uiso 1 1 calc R U . . .
H10L H 0.252043 0.931849 0.004234 0.072 Uiso 1 1 calc R U . . .
C107 C 0.14051(19) 0.86370(17) 0.02212(18) 0.0656(9) Uani 1 1 d . . . . .
H10M H 0.143043 0.864686 -0.025763 0.079 Uiso 1 1 calc R U . . .
H10N H 0.107499 0.894683 0.035695 0.079 Uiso 1 1 calc R U . . .
C108 C 0.1042(2) 0.81158(16) 0.04272(17) 0.0634(8) Uani 1 1 d . . . . .
H10O H 0.050605 0.807307 0.020009 0.076 Uiso 1 1 calc R U . . .
H10P H 0.138438 0.781146 0.029381 0.076 Uiso 1 1 calc R U . . .
C109 C 0.02926(18) 0.83614(16) 0.13129(18) 0.0625(8) Uani 1 1 d . . . . .
H10Q H -0.019915 0.824602 0.105798 0.075 Uiso 1 1 calc R U . . .
H10R H 0.036130 0.875677 0.125219 0.075 Uiso 1 1 calc R U . . .
C110 C 0.02090(15) 0.82374(12) 0.20229(16) 0.0526(7) Uani 1 1 d . . . . .
H11D H -0.029221 0.840081 0.217207 0.063 Uiso 1 1 calc R U . . .
H11E H 0.018262 0.784018 0.208951 0.063 Uiso 1 1 calc R U . . .
C111 C 0.08577(17) 0.83248(13) 0.30527(16) 0.0543(7) Uani 1 1 d . . . . .
H11F H 0.092215 0.792891 0.311707 0.065 Uiso 1 1 calc R U . . .
H11G H 0.033354 0.843494 0.321647 0.065 Uiso 1 1 calc R U . . .
C112 C 0.15166(19) 0.86168(15) 0.34073(16) 0.0597(8) Uani 1 1 d . . . . .
H11H H 0.144737 0.901284 0.334748 0.072 Uiso 1 1 calc R U . . .
H11I H 0.151203 0.853534 0.387760 0.072 Uiso 1 1 calc R U . . .
C113 C 0.2321(3) 0.72607(14) 0.2127(2) 0.0756(11) Uani 1 1 d . . . . .
H11J H 0.174010 0.734198 0.214252 0.091 Uiso 1 1 calc R U . . .
H11K H 0.254814 0.721480 0.257787 0.091 Uiso 1 1 calc R U . . .
C114 C 0.2442(2) 0.67529(13) 0.1743(2) 0.0777(12) Uani 1 1 d . . . . .
H11L H 0.291015 0.654385 0.192362 0.093 Uiso 1 1 calc R U . . .
H11M H 0.195707 0.651951 0.173589 0.093 Uiso 1 1 calc R U . . .
C115 C 0.2587(2) 0.69641(14) 0.1083(2) 0.0761(11) Uani 1 1 d . . . . .
H11N H 0.207421 0.702577 0.082754 0.091 Uiso 1 1 calc R U . . .
H11O H 0.292592 0.671191 0.084305 0.091 Uiso 1 1 calc R U . . .
C116 C 0.30192(18) 0.74909(12) 0.12296(16) 0.0516(7) Uani 1 1 d . . . . .
H11P H 0.360727 0.743068 0.128207 0.062 Uiso 1 1 calc R U . . .
H11Q H 0.290975 0.775464 0.087335 0.062 Uiso 1 1 calc R U . . .
C117 C 0.2666(2) 0.98985(14) 0.2189(2) 0.0715(10) Uani 1 1 d . . . . .
H11R H 0.276495 1.012370 0.180308 0.086 Uiso 1 1 calc R U . . .
H11S H 0.316361 0.969548 0.231477 0.086 Uiso 1 1 calc R U . . .
C118 C 0.2416(3) 1.02454(19) 0.2739(3) 0.1050(18) Uani 1 1 d . . . . .
H11T H 0.258143 1.007943 0.316281 0.126 Uiso 1 1 calc R U . . .
H11U H 0.265620 1.061196 0.271660 0.126 Uiso 1 1 calc R U . . .
C119 C 0.1530(3) 1.02713(19) 0.2648(3) 0.1006(16) Uani 1 1 d . . . . .
H11V H 0.135699 1.063229 0.248288 0.121 Uiso 1 1 calc R U . . .
H11W H 0.127667 1.020322 0.306445 0.121 Uiso 1 1 calc R U . . .
C120 C 0.1298(2) 0.98348(14) 0.2159(2) 0.0693(9) Uani 1 1 d . . . . .
H12D H 0.088388 0.959314 0.233011 0.083 Uiso 1 1 calc R U . . .
H12E H 0.107977 0.999865 0.174795 0.083 Uiso 1 1 calc R U . . .
O1S O 0.2753(6) 0.1402(4) 0.1078(5) 0.137(3) Uani 0.5 1 d D . P A 1
C1S C 0.3147(5) 0.1772(4) 0.0697(7) 0.088(3) Uani 0.5 1 d D . P A 1
H1S1 H 0.322180 0.162397 0.025809 0.105 Uiso 0.5 1 calc R U P A 1
H1S2 H 0.367782 0.187199 0.090210 0.105 Uiso 0.5 1 calc R U P A 1
C2S C 0.2581(11) 0.2252(7) 0.0669(9) 0.172(10) Uani 0.5 1 d D . P A 1
H2S1 H 0.281127 0.256189 0.092052 0.207 Uiso 0.5 1 calc R U P A 1
H2S2 H 0.245632 0.236757 0.021430 0.207 Uiso 0.5 1 calc R U P A 1
C3S C 0.1882(10) 0.2042(7) 0.0956(10) 0.183(10) Uani 0.5 1 d D . P A 1
H3S1 H 0.141478 0.208826 0.064287 0.220 Uiso 0.5 1 calc R U P A 1
H3S2 H 0.177998 0.226207 0.134488 0.220 Uiso 0.5 1 calc R U P A 1
C4S C 0.1932(6) 0.1476(6) 0.1146(7) 0.104(4) Uani 0.5 1 d D . P A 1
H4S1 H 0.178135 0.141958 0.159925 0.125 Uiso 0.5 1 calc R U P A 1
H4S2 H 0.160078 0.124016 0.084936 0.125 Uiso 0.5 1 calc R U P A 1
C1T C 0.3477(12) 0.2348(6) 0.0595(7) 0.180(9) Uani 0.5 1 d D . P B 2
H1T1 H 0.376198 0.264758 0.081920 0.270 Uiso 0.5 1 calc R U P B 2
H1T2 H 0.384658 0.204223 0.055071 0.270 Uiso 0.5 1 calc R U P B 2
H1T3 H 0.327446 0.246778 0.016358 0.270 Uiso 0.5 1 calc R U P B 2
C2T C 0.2786(17) 0.2173(9) 0.0982(8) 0.229(17) Uani 0.5 1 d D . P B 2
H2T1 H 0.298703 0.205534 0.142013 0.275 Uiso 0.5 1 calc R U P B 2
H2T2 H 0.241365 0.248182 0.103215 0.275 Uiso 0.5 1 calc R U P B 2
C3T C 0.236(2) 0.1727(9) 0.0651(11) 0.32(3) Uani 0.5 1 d D . P B 2
H3T1 H 0.267112 0.160022 0.028507 0.384 Uiso 0.5 1 calc R U P B 2
H3T2 H 0.183038 0.185792 0.046983 0.384 Uiso 0.5 1 calc R U P B 2
C4T C 0.2229(17) 0.1263(12) 0.1098(18) 0.60(6) Uani 0.5 1 d D . P B 2
H4T1 H 0.215101 0.139233 0.154555 0.721 Uiso 0.5 1 calc R U P B 2
H4T2 H 0.269006 0.100905 0.110764 0.721 Uiso 0.5 1 calc R U P B 2
C5T C 0.1460(12) 0.0991(7) 0.0804(9) 0.264(16) Uani 0.5 1 d D . P B 2
H5T1 H 0.160785 0.067074 0.054612 0.317 Uiso 0.5 1 calc R U P B 2
H5T2 H 0.112752 0.086367 0.115867 0.317 Uiso 0.5 1 calc R U P B 2
C6T C 0.0997(18) 0.1364(14) 0.0393(10) 0.61(5) Uani 0.5 1 d D . P B 2
H6T1 H 0.051147 0.118182 0.021211 0.913 Uiso 0.5 1 calc R U P B 2
H6T2 H 0.084249 0.167815 0.065008 0.913 Uiso 0.5 1 calc R U P B 2
H6T3 H 0.132225 0.148544 0.003826 0.913 Uiso 0.5 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
Nd1 O1 2.3106(15) . ?
Nd1 O2 2.3263(15) . ?
Nd1 O3 2.4618(15) . ?
Nd1 N4 2.4680(17) . ?
Nd1 N1 2.5018(16) . ?
Nd1 N2 2.5088(17) . ?
Nd1 N3 2.5100(17) . ?
Nd1 C28 2.875(2) . ?
Nd1 C3 2.893(2) . ?
O1 C1 1.234(3) . ?
C1 P1 1.562(3) . ?
O2 C2 1.214(3) . ?
C2 P2 1.562(2) . ?
N1 C3 1.323(3) . ?
N1 C4 1.426(2) . ?
N2 C3 1.319(3) . ?
N2 C16 1.421(3) . ?
N3 C28 1.314(3) . ?
N3 C29 1.421(3) . ?
N4 C28 1.324(3) . ?
N4 C41 1.419(3) . ?
C3 H3 0.9500 . ?
C4 C9 1.399(3) . ?
C4 C5 1.404(3) . ?
C5 C6 1.386(3) . ?
C5 C10 1.508(3) . ?
C6 C7 1.379(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.511(3) . ?
C10 C11 1.516(5) . ?
C10 C12 1.521(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 C15 1.519(4) . ?
C13 C14 1.519(4) . ?
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 C21 1.408(3) . ?
C16 C17 1.411(3) . ?
C17 C18 1.389(3) . ?
C17 C22 1.512(3) . ?
C18 C19 1.375(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.511(3) . ?
C22 C24 1.512(4) . ?
C22 C23 1.525(4) . ?
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 . ?
C25 C27 1.522(3) . ?
C25 C26 1.526(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C34 1.406(3) . ?
C29 C30 1.411(3) . ?
C30 C31 1.391(3) . ?
C30 C35 1.514(3) . ?
C31 C32 1.372(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(3) . ?
C33 H33 0.9500 . ?
C34 C38 1.520(3) . ?
C35 C36 1.507(4) . ?
C35 C37 1.542(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.516(4) . ?
C38 C40 1.524(4) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.399(3) . ?
C41 C46 1.412(3) . ?
C42 C43 1.387(4) . ?
C42 C47 1.533(4) . ?
C43 C44 1.373(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(3) . ?
C45 H45 0.9500 . ?
C46 C50 1.501(3) . ?
C47 C49 1.516(5) . ?
C47 C48 1.518(4) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.518(4) . ?
C50 C52 1.528(3) . ?
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 . ?
O3 C56 1.445(3) . ?
O3 C53 1.450(3) . ?
C53 C54 1.497(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.520(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.504(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
Na1 O107 2.359(2) . ?
Na1 O108 2.400(2) . ?
Na1 O106 2.499(2) . ?
Na1 O103 2.5071(19) . ?
Na1 O101 2.520(2) . ?
Na1 O102 2.710(2) . ?
Na1 O104 2.953(3) . ?
Na1 O105 2.960(3) . ?
O101 C112 1.412(3) . ?
O101 C101 1.411(4) . ?
O102 C103 1.410(3) . ?
O102 C102 1.412(3) . ?
O103 C105 1.402(4) . ?
O103 C104 1.406(4) . ?
O104 C106 1.399(4) . ?
O104 C107 1.410(4) . ?
O105 C109 1.391(4) . ?
O105 C108 1.396(4) . ?
O106 C110 1.414(4) . ?
O106 C111 1.423(4) . ?
O107 C113 1.408(3) . ?
O107 C116 1.424(3) . ?
O108 C117 1.418(4) . ?
O108 C120 1.430(4) . ?
C101 C102 1.493(4) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.478(4) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.478(5) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.491(5) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.508(5) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C111 C112 1.472(5) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C112 H11I 0.9900 . ?
C113 C114 1.500(5) . ?
C113 H11J 0.9900 . ?
C113 H11K 0.9900 . ?
C114 C115 1.488(6) . ?
C114 H11L 0.9900 . ?
C114 H11M 0.9900 . ?
C115 C116 1.507(4) . ?
C115 H11N 0.9900 . ?
C115 H11O 0.9900 . ?
C116 H11P 0.9900 . ?
C116 H11Q 0.9900 . ?
C117 C118 1.497(6) . ?
C117 H11R 0.9900 . ?
C117 H11S 0.9900 . ?
C118 C119 1.478(6) . ?
C118 H11T 0.9900 . ?
C118 H11U 0.9900 . ?
C119 C120 1.510(5) . ?
C119 H11V 0.9900 . ?
C119 H11W 0.9900 . ?
C120 H12D 0.9900 . ?
C120 H12E 0.9900 . ?
O1S C1S 1.389(13) . ?
O1S C4S 1.393(12) . ?
C1S C2S 1.511(16) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.429(16) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.451(15) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C1T C2T 1.497(17) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C3T 1.459(16) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.491(18) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T C5T 1.540(18) . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
C5T C6T 1.445(15) . ?
C5T H5T1 0.9900 . ?
C5T H5T2 0.9900 . ?
C6T H6T1 0.9800 . ?
C6T H6T2 0.9800 . ?
C6T H6T3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O2 170.96(6) . . ?
O1 Nd1 O3 83.60(6) . . ?
O2 Nd1 O3 87.40(6) . . ?
O1 Nd1 N4 90.23(6) . . ?
O2 Nd1 N4 96.43(6) . . ?
O3 Nd1 N4 131.61(6) . . ?
O1 Nd1 N1 98.06(6) . . ?
O2 Nd1 N1 87.29(6) . . ?
O3 Nd1 N1 131.90(6) . . ?
N4 Nd1 N1 96.49(5) . . ?
O1 Nd1 N2 87.34(6) . . ?
O2 Nd1 N2 89.93(6) . . ?
O3 Nd1 N2 77.98(5) . . ?
N4 Nd1 N2 149.82(5) . . ?
N1 Nd1 N2 54.25(5) . . ?
O1 Nd1 N3 93.19(6) . . ?
O2 Nd1 N3 85.76(6) . . ?
O3 Nd1 N3 77.87(6) . . ?
N4 Nd1 N3 54.54(5) . . ?
N1 Nd1 N3 149.03(5) . . ?
N2 Nd1 N3 155.63(5) . . ?
O1 Nd1 C28 91.53(6) . . ?
O2 Nd1 C28 91.59(6) . . ?
O3 Nd1 C28 104.63(6) . . ?
N4 Nd1 C28 27.37(6) . . ?
N1 Nd1 C28 123.28(5) . . ?
N2 Nd1 C28 177.03(5) . . ?
N3 Nd1 C28 27.18(6) . . ?
O1 Nd1 C3 93.48(6) . . ?
O2 Nd1 C3 87.97(6) . . ?
O3 Nd1 C3 104.87(6) . . ?
N4 Nd1 C3 123.43(6) . . ?
N1 Nd1 C3 27.17(5) . . ?
N2 Nd1 C3 27.08(6) . . ?
N3 Nd1 C3 173.04(6) . . ?
C28 Nd1 C3 150.44(6) . . ?
C1 O1 Nd1 164.09(18) . . ?
O1 C1 P1 178.9(2) . . ?
C2 O2 Nd1 161.01(17) . . ?
O2 C2 P2 179.0(2) . . ?
C3 N1 C4 118.35(17) . . ?
C3 N1 Nd1 93.11(12) . . ?
C4 N1 Nd1 148.19(13) . . ?
C3 N2 C16 120.09(17) . . ?
C3 N2 Nd1 92.91(12) . . ?
C16 N2 Nd1 146.95(13) . . ?
C28 N3 C29 119.89(18) . . ?
C28 N3 Nd1 92.06(12) . . ?
C29 N3 Nd1 148.02(14) . . ?
C28 N4 C41 117.94(18) . . ?
C28 N4 Nd1 93.67(12) . . ?
C41 N4 Nd1 147.87(14) . . ?
N2 C3 N1 119.70(18) . . ?
N2 C3 Nd1 60.01(11) . . ?
N1 C3 Nd1 59.71(10) . . ?
N2 C3 H3 120.2 . . ?
N1 C3 H3 120.2 . . ?
Nd1 C3 H3 178.4 . . ?
C9 C4 C5 119.97(19) . . ?
C9 C4 N1 121.71(18) . . ?
C5 C4 N1 118.29(18) . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 C10 121.8(2) . . ?
C4 C5 C10 119.31(19) . . ?
C7 C6 C5 121.8(2) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C8 C7 C6 119.0(2) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 121.5(2) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 118.7(2) . . ?
C4 C9 C13 122.47(18) . . ?
C8 C9 C13 118.8(2) . . ?
C5 C10 C11 111.6(3) . . ?
C5 C10 C12 112.8(2) . . ?
C11 C10 C12 110.2(3) . . ?
C5 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
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 . . ?
C9 C13 C15 111.8(2) . . ?
C9 C13 C14 110.3(2) . . ?
C15 C13 C14 111.5(3) . . ?
C9 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
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 . . ?
C21 C16 C17 119.86(19) . . ?
C21 C16 N2 119.23(19) . . ?
C17 C16 N2 120.77(19) . . ?
C18 C17 C16 119.1(2) . . ?
C18 C17 C22 119.0(2) . . ?
C16 C17 C22 121.8(2) . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 121.9(2) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 118.4(2) . . ?
C20 C21 C25 120.5(2) . . ?
C16 C21 C25 121.01(19) . . ?
C17 C22 C24 111.8(2) . . ?
C17 C22 C23 112.3(2) . . ?
C24 C22 C23 109.5(2) . . ?
C17 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 . . ?
C21 C25 C27 110.7(2) . . ?
C21 C25 C26 113.5(2) . . ?
C27 C25 C26 109.9(2) . . ?
C21 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 119.71(19) . . ?
N3 C28 Nd1 60.76(11) . . ?
N4 C28 Nd1 58.96(11) . . ?
C34 C29 C30 120.47(19) . . ?
C34 C29 N3 120.07(19) . . ?
C30 C29 N3 119.35(19) . . ?
C31 C30 C29 118.9(2) . . ?
C31 C30 C35 119.4(2) . . ?
C29 C30 C35 121.6(2) . . ?
C32 C31 C30 120.7(2) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 121.4(2) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C29 118.1(2) . . ?
C33 C34 C38 119.6(2) . . ?
C29 C34 C38 122.3(2) . . ?
C36 C35 C30 110.2(2) . . ?
C36 C35 C37 110.8(3) . . ?
C30 C35 C37 113.1(2) . . ?
C36 C35 H35 107.5 . . ?
C30 C35 H35 107.5 . . ?
C37 C35 H35 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C34 111.8(2) . . ?
C39 C38 C40 110.0(2) . . ?
C34 C38 C40 111.7(2) . . ?
C39 C38 H38 107.7 . . ?
C34 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 120.9(2) . . ?
C42 C41 N4 120.3(2) . . ?
C46 C41 N4 118.83(19) . . ?
C43 C42 C41 117.7(3) . . ?
C43 C42 C47 119.5(2) . . ?
C41 C42 C47 122.7(2) . . ?
C44 C43 C42 122.0(3) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C43 C44 C45 120.3(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 118.7(2) . . ?
C45 C46 C50 121.0(2) . . ?
C41 C46 C50 120.31(19) . . ?
C49 C47 C48 109.5(2) . . ?
C49 C47 C42 111.6(3) . . ?
C48 C47 C42 111.6(3) . . ?
C49 C47 H47 108.0 . . ?
C48 C47 H47 108.0 . . ?
C42 C47 H47 108.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 C51 111.1(2) . . ?
C46 C50 C52 112.8(2) . . ?
C51 C50 C52 110.5(2) . . ?
C46 C50 H50 107.4 . . ?
C51 C50 H50 107.4 . . ?
C52 C50 H50 107.4 . . ?
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 . . ?
C56 O3 C53 110.07(16) . . ?
C56 O3 Nd1 124.81(13) . . ?
C53 O3 Nd1 124.93(12) . . ?
O3 C53 C54 104.81(18) . . ?
O3 C53 H53A 110.8 . . ?
C54 C53 H53A 110.8 . . ?
O3 C53 H53B 110.8 . . ?
C54 C53 H53B 110.8 . . ?
H53A C53 H53B 108.9 . . ?
C53 C54 C55 102.6(2) . . ?
C53 C54 H54A 111.2 . . ?
C55 C54 H54A 111.2 . . ?
C53 C54 H54B 111.2 . . ?
C55 C54 H54B 111.2 . . ?
H54A C54 H54B 109.2 . . ?
C56 C55 C54 103.56(19) . . ?
C56 C55 H55A 111.0 . . ?
C54 C55 H55A 111.0 . . ?
C56 C55 H55B 111.0 . . ?
C54 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?
O3 C56 C55 105.77(19) . . ?
O3 C56 H56A 110.6 . . ?
C55 C56 H56A 110.6 . . ?
O3 C56 H56B 110.6 . . ?
C55 C56 H56B 110.6 . . ?
H56A C56 H56B 108.7 . . ?
O107 Na1 O108 169.53(8) . . ?
O107 Na1 O106 103.76(7) . . ?
O108 Na1 O106 86.48(7) . . ?
O107 Na1 O103 86.43(7) . . ?
O108 Na1 O103 83.87(7) . . ?
O106 Na1 O103 165.88(8) . . ?
O107 Na1 O101 90.54(7) . . ?
O108 Na1 O101 91.78(8) . . ?
O106 Na1 O101 65.64(7) . . ?
O103 Na1 O101 124.85(7) . . ?
O107 Na1 O102 84.57(7) . . ?
O108 Na1 O102 87.35(7) . . ?
O106 Na1 O102 128.39(7) . . ?
O103 Na1 O102 61.47(6) . . ?
O101 Na1 O102 63.41(6) . . ?
O107 Na1 O104 87.10(7) . . ?
O108 Na1 O104 91.00(8) . . ?
O106 Na1 O104 112.45(7) . . ?
O103 Na1 O104 57.59(7) . . ?
O101 Na1 O104 176.52(8) . . ?
O102 Na1 O104 118.84(6) . . ?
O107 Na1 O105 77.43(8) . . ?
O108 Na1 O105 110.03(8) . . ?
O106 Na1 O105 61.18(7) . . ?
O103 Na1 O105 112.85(7) . . ?
O101 Na1 O105 120.07(7) . . ?
O102 Na1 O105 161.57(7) . . ?
O104 Na1 O105 56.87(6) . . ?
C112 O101 C101 112.2(2) . . ?
C112 O101 Na1 110.95(19) . . ?
C101 O101 Na1 118.02(17) . . ?
C103 O102 C102 112.5(2) . . ?
C103 O102 Na1 103.05(15) . . ?
C102 O102 Na1 108.70(15) . . ?
C105 O103 C104 111.7(2) . . ?
C105 O103 Na1 125.86(19) . . ?
C104 O103 Na1 122.12(17) . . ?
C106 O104 C107 115.5(3) . . ?
C106 O104 Na1 96.53(19) . . ?
C107 O104 Na1 114.3(2) . . ?
C109 O105 C108 114.6(3) . . ?
C109 O105 Na1 100.0(2) . . ?
C108 O105 Na1 117.24(18) . . ?
C110 O106 C111 111.0(2) . . ?
C110 O106 Na1 124.83(17) . . ?
C111 O106 Na1 116.67(16) . . ?
C113 O107 C116 109.1(2) . . ?
C113 O107 Na1 118.6(2) . . ?
C116 O107 Na1 123.27(17) . . ?
C117 O108 C120 106.4(2) . . ?
C117 O108 Na1 120.77(18) . . ?
C120 O108 Na1 131.1(2) . . ?
O101 C101 C102 106.7(2) . . ?
O101 C101 H10A 110.4 . . ?
C102 C101 H10A 110.4 . . ?
O101 C101 H10B 110.4 . . ?
C102 C101 H10B 110.4 . . ?
H10A C101 H10B 108.6 . . ?
O102 C102 C101 106.9(2) . . ?
O102 C102 H10C 110.3 . . ?
C101 C102 H10C 110.3 . . ?
O102 C102 H10D 110.3 . . ?
C101 C102 H10D 110.3 . . ?
H10C C102 H10D 108.6 . . ?
O102 C103 C104 107.1(2) . . ?
O102 C103 H10E 110.3 . . ?
C104 C103 H10E 110.3 . . ?
O102 C103 H10F 110.3 . . ?
C104 C103 H10F 110.3 . . ?
H10E C103 H10F 108.6 . . ?
O103 C104 C103 108.5(2) . . ?
O103 C104 H10G 110.0 . . ?
C103 C104 H10G 110.0 . . ?
O103 C104 H10H 110.0 . . ?
C103 C104 H10H 110.0 . . ?
H10G C104 H10H 108.4 . . ?
O103 C105 C106 108.8(2) . . ?
O103 C105 H10I 109.9 . . ?
C106 C105 H10I 109.9 . . ?
O103 C105 H10J 109.9 . . ?
C106 C105 H10J 109.9 . . ?
H10I C105 H10J 108.3 . . ?
O104 C106 C105 108.0(3) . . ?
O104 C106 H10K 110.1 . . ?
C105 C106 H10K 110.1 . . ?
O104 C106 H10L 110.1 . . ?
C105 C106 H10L 110.1 . . ?
H10K C106 H10L 108.4 . . ?
O104 C107 C108 107.7(3) . . ?
O104 C107 H10M 110.2 . . ?
C108 C107 H10M 110.2 . . ?
O104 C107 H10N 110.2 . . ?
C108 C107 H10N 110.2 . . ?
H10M C107 H10N 108.5 . . ?
O105 C108 C107 112.9(3) . . ?
O105 C108 H10O 109.0 . . ?
C107 C108 H10O 109.0 . . ?
O105 C108 H10P 109.0 . . ?
C107 C108 H10P 109.0 . . ?
H10O C108 H10P 107.8 . . ?
O105 C109 C110 109.2(3) . . ?
O105 C109 H10Q 109.8 . . ?
C110 C109 H10Q 109.8 . . ?
O105 C109 H10R 109.8 . . ?
C110 C109 H10R 109.8 . . ?
H10Q C109 H10R 108.3 . . ?
O106 C110 C109 108.5(2) . . ?
O106 C110 H11D 110.0 . . ?
C109 C110 H11D 110.0 . . ?
O106 C110 H11E 110.0 . . ?
C109 C110 H11E 110.0 . . ?
H11D C110 H11E 108.4 . . ?
O106 C111 C112 108.2(2) . . ?
O106 C111 H11F 110.1 . . ?
C112 C111 H11F 110.1 . . ?
O106 C111 H11G 110.1 . . ?
C112 C111 H11G 110.1 . . ?
H11F C111 H11G 108.4 . . ?
O101 C112 C111 108.5(2) . . ?
O101 C112 H11H 110.0 . . ?
C111 C112 H11H 110.0 . . ?
O101 C112 H11I 110.0 . . ?
C111 C112 H11I 110.0 . . ?
H11H C112 H11I 108.4 . . ?
O107 C113 C114 107.8(3) . . ?
O107 C113 H11J 110.1 . . ?
C114 C113 H11J 110.1 . . ?
O107 C113 H11K 110.1 . . ?
C114 C113 H11K 110.1 . . ?
H11J C113 H11K 108.5 . . ?
C115 C114 C113 102.9(3) . . ?
C115 C114 H11L 111.2 . . ?
C113 C114 H11L 111.2 . . ?
C115 C114 H11M 111.2 . . ?
C113 C114 H11M 111.2 . . ?
H11L C114 H11M 109.1 . . ?
C114 C115 C116 102.6(3) . . ?
C114 C115 H11N 111.2 . . ?
C116 C115 H11N 111.2 . . ?
C114 C115 H11O 111.2 . . ?
C116 C115 H11O 111.2 . . ?
H11N C115 H11O 109.2 . . ?
O107 C116 C115 106.0(3) . . ?
O107 C116 H11P 110.5 . . ?
C115 C116 H11P 110.5 . . ?
O107 C116 H11Q 110.5 . . ?
C115 C116 H11Q 110.5 . . ?
H11P C116 H11Q 108.7 . . ?
O108 C117 C118 105.6(3) . . ?
O108 C117 H11R 110.6 . . ?
C118 C117 H11R 110.6 . . ?
O108 C117 H11S 110.6 . . ?
C118 C117 H11S 110.6 . . ?
H11R C117 H11S 108.8 . . ?
C119 C118 C117 104.2(4) . . ?
C119 C118 H11T 110.9 . . ?
C117 C118 H11T 110.9 . . ?
C119 C118 H11U 110.9 . . ?
C117 C118 H11U 110.9 . . ?
H11T C118 H11U 108.9 . . ?
C118 C119 C120 105.7(3) . . ?
C118 C119 H11V 110.6 . . ?
C120 C119 H11V 110.6 . . ?
C118 C119 H11W 110.6 . . ?
C120 C119 H11W 110.6 . . ?
H11V C119 H11W 108.7 . . ?
O108 C120 C119 106.5(3) . . ?
O108 C120 H12D 110.4 . . ?
C119 C120 H12D 110.4 . . ?
O108 C120 H12E 110.4 . . ?
C119 C120 H12E 110.4 . . ?
H12D C120 H12E 108.6 . . ?
C1S O1S C4S 117.7(9) . . ?
O1S C1S C2S 103.0(9) . . ?
O1S C1S H1S1 111.2 . . ?
C2S C1S H1S1 111.2 . . ?
O1S C1S H1S2 111.2 . . ?
C2S C1S H1S2 111.2 . . ?
H1S1 C1S H1S2 109.1 . . ?
C3S C2S C1S 102.7(11) . . ?
C3S C2S H2S1 111.2 . . ?
C1S C2S H2S1 111.2 . . ?
C3S C2S H2S2 111.2 . . ?
C1S C2S H2S2 111.2 . . ?
H2S1 C2S H2S2 109.1 . . ?
C2S C3S C4S 115.0(10) . . ?
C2S C3S H3S1 108.5 . . ?
C4S C3S H3S1 108.5 . . ?
C2S C3S H3S2 108.5 . . ?
C4S C3S H3S2 108.5 . . ?
H3S1 C3S H3S2 107.5 . . ?
O1S C4S C3S 98.1(9) . . ?
O1S C4S H4S1 112.1 . . ?
C3S C4S H4S1 112.1 . . ?
O1S C4S H4S2 112.1 . . ?
C3S C4S H4S2 112.1 . . ?
H4S1 C4S H4S2 109.8 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C3T C2T C1T 109.8(14) . . ?
C3T C2T H2T1 109.7 . . ?
C1T C2T H2T1 109.7 . . ?
C3T C2T H2T2 109.7 . . ?
C1T C2T H2T2 109.7 . . ?
H2T1 C2T H2T2 108.2 . . ?
C2T C3T C4T 111.9(17) . . ?
C2T C3T H3T1 109.2 . . ?
C4T C3T H3T1 109.2 . . ?
C2T C3T H3T2 109.2 . . ?
C4T C3T H3T2 109.2 . . ?
H3T1 C3T H3T2 107.9 . . ?
C3T C4T C5T 103.6(15) . . ?
C3T C4T H4T1 111.0 . . ?
C5T C4T H4T1 111.0 . . ?
C3T C4T H4T2 111.0 . . ?
C5T C4T H4T2 111.0 . . ?
H4T1 C4T H4T2 109.0 . . ?
C6T C5T C4T 111.0(16) . . ?
C6T C5T H5T1 109.4 . . ?
C4T C5T H5T1 109.4 . . ?
C6T C5T H5T2 109.4 . . ?
C4T C5T H5T2 109.4 . . ?
H5T1 C5T H5T2 108.0 . . ?
C5T C6T H6T1 109.5 . . ?
C5T C6T H6T2 109.5 . . ?
H6T1 C6T H6T2 109.5 . . ?
C5T C6T H6T3 109.5 . . ?
H6T1 C6T H6T3 109.5 . . ?
H6T2 C6T H6T3 109.5 . . ?

_refine_diff_density_max         1.158
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_SB610
_database_code_depnum_ccdc_archive 'CCDC 1857894'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [Sm(2,2,2-crypt){CH[N(Dipp)]2}[CH[N(Dipp)]2]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H71 N4 O6 Sm, C25, H35 N2'
_chemical_formula_sum            'C68 H106 N6 O6 Sm'
_chemical_formula_weight         1253.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 '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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.036(2)
_cell_length_b                   21.134(4)
_cell_length_c                   28.094(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6552(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    41792
_cell_measurement_theta_min      3.9740
_cell_measurement_theta_max      76.0870

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             2664
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    7.145
_shelx_estimated_absorpt_T_min   0.279
_shelx_estimated_absorpt_T_max   0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73432
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            78072
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.778
_diffrn_reflns_theta_max         76.284
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13630
_reflns_number_gt                13234
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_max     0.988
_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0287P)²+1.6786P] 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 5657 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0128(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13630
_refine_ls_number_parameters     759
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Sm1 Sm 0.38676(2) 0.04577(2) 0.71686(2) 0.02035(4) Uani 1 1 d . . . . .
N11 N 0.6088(3) 0.00034(13) 0.66927(10) 0.0317(6) Uani 1 1 d . . . . .
N12 N 0.1357(2) 0.04316(13) 0.75497(9) 0.0247(5) Uani 1 1 d . . . . .
O101 O 0.4341(2) 0.07376(12) 0.62629(8) 0.0289(5) Uani 1 1 d . . . . .
O102 O 0.2046(2) 0.06918(11) 0.65643(8) 0.0280(5) Uani 1 1 d . . . . .
O103 O 0.5450(2) -0.02210(11) 0.76825(9) 0.0305(5) Uani 1 1 d . . . . .
O104 O 0.3422(2) 0.02327(12) 0.80758(8) 0.0313(5) Uani 1 1 d . . . . .
O105 O 0.3696(7) -0.0664(5) 0.6564(3) 0.0323(10) Uani 0.388(4) 1 d . U P A 1
O106 O 0.2589(7) -0.0780(3) 0.7421(3) 0.0328(8) Uani 0.388(4) 1 d . U P A 1
O5A O 0.4180(5) -0.0789(3) 0.66227(19) 0.0323(10) Uani 0.612(4) 1 d . U P A 2
O6A O 0.2181(4) -0.07059(18) 0.71805(17) 0.0328(8) Uani 0.612(4) 1 d . U P A 2
C101 C 0.6438(3) 0.05783(17) 0.64381(12) 0.0333(7) Uani 1 1 d . . . . .
H10D H 0.723739 0.051098 0.628616 0.040 Uiso 1 1 calc R U . . .
H10E H 0.652289 0.092933 0.666907 0.040 Uiso 1 1 calc R U . . .
C102 C 0.5522(3) 0.07654(19) 0.60586(12) 0.0334(7) Uani 1 1 d . . . . .
H10F H 0.569204 0.119940 0.594405 0.040 Uiso 1 1 calc R U . . .
H10G H 0.557596 0.047234 0.578447 0.040 Uiso 1 1 calc R U . . .
C103 C 0.3399(4) 0.08668(18) 0.59212(11) 0.0338(7) Uani 1 1 d . . . . .
H10H H 0.364663 0.071346 0.560272 0.041 Uiso 1 1 calc R U . . .
H10I H 0.325523 0.132837 0.590084 0.041 Uiso 1 1 calc R U . . .
C104 C 0.2273(3) 0.05393(18) 0.60752(11) 0.0322(7) Uani 1 1 d . . . . .
H10J H 0.158197 0.067801 0.587593 0.039 Uiso 1 1 calc R U . . .
H10K H 0.236726 0.007609 0.603821 0.039 Uiso 1 1 calc R U . . .
C105 C 0.0819(3) 0.05850(16) 0.67002(12) 0.0305(7) Uani 1 1 d . . . . .
H10L H 0.062555 0.012838 0.667998 0.037 Uiso 1 1 calc R U . . .
H10M H 0.026565 0.081772 0.648500 0.037 Uiso 1 1 calc R U . . .
C106 C 0.0664(3) 0.08157(15) 0.72059(12) 0.0284(6) Uani 1 1 d . . . . .
H10N H 0.093558 0.126135 0.722667 0.034 Uiso 1 1 calc R U . . .
H10O H -0.020597 0.080219 0.729125 0.034 Uiso 1 1 calc R U . . .
C107 C 0.6951(3) -0.01175(17) 0.70860(12) 0.0332(7) Uani 1 1 d . . . . .
H10P H 0.717313 0.028877 0.723820 0.040 Uiso 1 1 calc R U . . .
H10Q H 0.769943 -0.030958 0.695581 0.040 Uiso 1 1 calc R U . . .
C108 C 0.6411(3) -0.05546(16) 0.74548(14) 0.0358(8) Uani 1 1 d . . . . .
H10R H 0.609815 -0.094313 0.730110 0.043 Uiso 1 1 calc R U . . .
H10S H 0.703437 -0.067729 0.769091 0.043 Uiso 1 1 calc R U . . .
C109 C 0.4931(4) -0.0562(2) 0.80716(17) 0.0457(10) Uani 1 1 d . . . . .
H10T H 0.557939 -0.076593 0.826102 0.055 Uiso 1 1 calc R U . . .
H10U H 0.438466 -0.089698 0.795037 0.055 Uiso 1 1 calc R U . . .
C110 C 0.4237(3) -0.0111(2) 0.83757(14) 0.0432(10) Uani 1 1 d . . . . .
H11A H 0.377816 -0.034511 0.862199 0.052 Uiso 1 1 calc R U . . .
H11B H 0.479950 0.018437 0.853699 0.052 Uiso 1 1 calc R U . . .
C111 C 0.2390(3) 0.04575(19) 0.83328(11) 0.0299(6) Uani 1 1 d . . . . .
H11C H 0.265104 0.075384 0.858570 0.036 Uiso 1 1 calc R U . . .
H11D H 0.196406 0.009800 0.848467 0.036 Uiso 1 1 calc R U . . .
C112 C 0.1550(3) 0.07905(16) 0.79905(11) 0.0275(6) Uani 1 1 d . . . . .
H11E H 0.075916 0.086077 0.814811 0.033 Uiso 1 1 calc R U . . .
H11F H 0.189455 0.120975 0.791040 0.033 Uiso 1 1 calc R U . . .
C113 C 0.6034(4) -0.05490(19) 0.63734(15) 0.0465(10) Uani 1 1 d . . . . .
H11G H 0.636115 -0.092199 0.654357 0.056 Uiso 1 1 calc R U . . .
H11H H 0.656167 -0.046894 0.609481 0.056 Uiso 1 1 calc R U . . .
C114 C 0.4777(4) -0.07014(19) 0.61996(13) 0.0383(8) Uani 1 1 d . . . . .
H11I H 0.479215 -0.113557 0.606750 0.046 Uiso 1 1 calc R U . A 1
H11J H 0.459086 -0.041119 0.593282 0.046 Uiso 1 1 calc R U . A 1
C115 C 0.3336(13) -0.1261(7) 0.6729(4) 0.0318(14) Uani 0.388(4) 1 d . U P A 1
H11K H 0.401185 -0.146822 0.690016 0.038 Uiso 0.388(4) 1 calc R U P A 1
H11L H 0.309536 -0.153346 0.645825 0.038 Uiso 0.388(4) 1 calc R U P A 1
C116 C 0.233(2) -0.1165(9) 0.7043(10) 0.035(2) Uani 0.388(4) 1 d . U P A 1
H11M H 0.164962 -0.097747 0.686078 0.042 Uiso 0.388(4) 1 calc R U P A 1
H11N H 0.205518 -0.158046 0.716540 0.042 Uiso 0.388(4) 1 calc R U P A 1
C15A C 0.3156(7) -0.1200(4) 0.6540(3) 0.0318(14) Uani 0.612(4) 1 d . U P A 2
H15A H 0.342957 -0.160434 0.639718 0.038 Uiso 0.612(4) 1 calc R U P A 2
H15B H 0.257563 -0.099725 0.631863 0.038 Uiso 0.612(4) 1 calc R U P A 2
C16A C 0.2556(14) -0.1321(4) 0.7020(5) 0.035(2) Uani 0.612(4) 1 d . U P A 2
H16A H 0.185020 -0.160623 0.698472 0.042 Uiso 0.612(4) 1 calc R U P A 2
H16B H 0.313682 -0.151279 0.724616 0.042 Uiso 0.612(4) 1 calc R U P A 2
C117 C 0.1584(4) -0.07287(18) 0.76727(19) 0.0477(11) Uani 1 1 d . . . . .
H11O H 0.182684 -0.076047 0.801112 0.057 Uiso 1 1 calc R U . A 1
H11P H 0.109611 -0.111039 0.760233 0.057 Uiso 1 1 calc R U . A 1
C118 C 0.0738(3) -0.01766(17) 0.76387(13) 0.0307(7) Uani 1 1 d . . . . .
H11Q H 0.015296 -0.025539 0.737823 0.037 Uiso 1 1 calc R U . . .
H11R H 0.027353 -0.014392 0.793911 0.037 Uiso 1 1 calc R U . . .
N1 N 0.3549(2) 0.17226(12) 0.74244(9) 0.0215(5) Uani 1 1 d . . . . .
N2 N 0.5557(2) 0.13871(13) 0.74211(9) 0.0224(5) Uani 1 1 d . . . . .
C1 C 0.4717(3) 0.18204(14) 0.74862(10) 0.0207(5) Uani 1 1 d . . . . .
H1 H 0.497002 0.222999 0.758389 0.025 Uiso 1 1 calc R U . . .
C2 C 0.2794(3) 0.22512(15) 0.75200(12) 0.0232(6) Uani 1 1 d . . . . .
C3 C 0.2173(3) 0.25393(14) 0.71394(13) 0.0256(6) Uani 1 1 d . . . . .
C4 C 0.1460(3) 0.30772(14) 0.72231(14) 0.0306(7) Uani 1 1 d . . . . .
H4 H 0.105848 0.327702 0.696447 0.037 Uiso 1 1 calc R U . . .
C5 C 0.1333(3) 0.33210(15) 0.76783(14) 0.0337(7) Uani 1 1 d . . . . .
H5 H 0.085219 0.368732 0.773128 0.040 Uiso 1 1 calc R U . . .
C6 C 0.1910(3) 0.30271(16) 0.80547(13) 0.0303(7) Uani 1 1 d . . . . .
H6 H 0.181125 0.319296 0.836655 0.036 Uiso 1 1 calc R U . . .
C7 C 0.2637(3) 0.24925(15) 0.79888(12) 0.0252(6) Uani 1 1 d . . . . .
C8 C 0.2328(3) 0.22981(16) 0.66336(12) 0.0301(7) Uani 1 1 d . . . . .
H8 H 0.269611 0.186668 0.665367 0.036 Uiso 1 1 calc R U . . .
C9 C 0.3200(5) 0.2714(3) 0.63583(17) 0.0548(12) Uani 1 1 d . . . . .
H9A H 0.287952 0.314572 0.634290 0.082 Uiso 1 1 calc R U . . .
H9B H 0.329605 0.254690 0.603501 0.082 Uiso 1 1 calc R U . . .
H9C H 0.398808 0.271728 0.651891 0.082 Uiso 1 1 calc R U . . .
C10 C 0.1130(4) 0.22338(18) 0.63673(13) 0.0384(7) Uani 1 1 d . . . . .
H10A H 0.082448 0.265510 0.628465 0.058 Uiso 1 1 calc R U . . .
H10B H 0.053866 0.201718 0.657031 0.058 Uiso 1 1 calc R U . . .
H10C H 0.125672 0.198768 0.607590 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3212(3) 0.21904(16) 0.84276(12) 0.0326(7) Uani 1 1 d . . . . .
H11 H 0.358994 0.178075 0.832937 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4196(4) 0.2610(2) 0.86352(18) 0.0512(11) Uani 1 1 d . . . . .
H12A H 0.480980 0.269483 0.839141 0.077 Uiso 1 1 calc R U . . .
H12B H 0.457434 0.239519 0.890631 0.077 Uiso 1 1 calc R U . . .
H12C H 0.383858 0.300996 0.874175 0.077 Uiso 1 1 calc R U . . .
C13 C 0.2263(5) 0.2050(2) 0.88167(15) 0.0486(10) Uani 1 1 d . . . . .
H13A H 0.264373 0.180943 0.907460 0.073 Uiso 1 1 calc R U . . .
H13B H 0.159804 0.180279 0.867998 0.073 Uiso 1 1 calc R U . . .
H13C H 0.194601 0.244967 0.894267 0.073 Uiso 1 1 calc R U . . .
C14 C 0.6758(3) 0.16062(15) 0.75020(11) 0.0237(6) Uani 1 1 d . . . . .
C15 C 0.7341(3) 0.20166(14) 0.71756(14) 0.0279(6) Uani 1 1 d . . . . .
C16 C 0.8491(3) 0.22497(16) 0.72863(14) 0.0331(7) Uani 1 1 d . . . . .
H16 H 0.888157 0.252721 0.706887 0.040 Uiso 1 1 calc R U . . .
C17 C 0.9076(3) 0.20874(17) 0.77037(15) 0.0382(9) Uani 1 1 d . . . . .
H17 H 0.984910 0.225968 0.777683 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8522(3) 0.16725(18) 0.80117(14) 0.0333(7) Uani 1 1 d . . . . .
H18 H 0.892742 0.155664 0.829690 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7380(3) 0.14166(16) 0.79178(12) 0.0281(7) Uani 1 1 d . . . . .
C20 C 0.6750(3) 0.22294(16) 0.67081(14) 0.0327(7) Uani 1 1 d . . . . .
H20 H 0.598977 0.197992 0.666108 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7582(4) 0.2118(2) 0.62761(15) 0.0445(9) Uani 1 1 d . . . . .
H21A H 0.827597 0.240615 0.629243 0.067 Uiso 1 1 calc R U . . .
H21B H 0.712822 0.219614 0.598218 0.067 Uiso 1 1 calc R U . . .
H21C H 0.787162 0.167917 0.627878 0.067 Uiso 1 1 calc R U . . .
C22 C 0.6418(4) 0.29313(17) 0.67310(18) 0.0452(10) Uani 1 1 d . . . . .
H22A H 0.715255 0.318265 0.678228 0.068 Uiso 1 1 calc R U . . .
H22B H 0.585189 0.300233 0.699450 0.068 Uiso 1 1 calc R U . . .
H22C H 0.603585 0.305865 0.643105 0.068 Uiso 1 1 calc R U . . .
C23 C 0.6824(3) 0.0963(2) 0.82714(12) 0.0355(8) Uani 1 1 d . . . . .
H23 H 0.605851 0.079618 0.812833 0.043 Uiso 1 1 calc R U . . .
C24 C 0.7652(4) 0.0398(2) 0.83730(15) 0.0443(9) Uani 1 1 d . . . . .
H24A H 0.786471 0.018960 0.807275 0.067 Uiso 1 1 calc R U . . .
H24B H 0.722952 0.009699 0.858007 0.067 Uiso 1 1 calc R U . . .
H24C H 0.839143 0.054535 0.853107 0.067 Uiso 1 1 calc R U . . .
C25 C 0.6492(5) 0.1293(3) 0.87362(16) 0.0600(13) Uani 1 1 d . . . . .
H25A H 0.722540 0.146869 0.888225 0.090 Uiso 1 1 calc R U . . .
H25B H 0.612134 0.098711 0.895403 0.090 Uiso 1 1 calc R U . . .
H25C H 0.591702 0.163568 0.867118 0.090 Uiso 1 1 calc R U . . .
N3 N 0.2683(3) -0.03009(13) 0.50571(9) 0.0254(5) Uani 1 1 d . . . . .
N4 N 0.2066(3) 0.03731(15) 0.44213(10) 0.0326(6) Uani 1 1 d . . . . .
C26 C 0.2285(3) -0.01751(16) 0.46258(11) 0.0256(6) Uani 1 1 d . . . . .
H26 H 0.213224 -0.053528 0.443257 0.031 Uiso 1 1 calc R U . . .
C27 C 0.2791(3) -0.09491(16) 0.51649(10) 0.0247(6) Uani 1 1 d . . . . .
C28 C 0.3900(4) -0.12685(17) 0.50945(11) 0.0318(6) Uani 1 1 d . . . . .
C29 C 0.3989(5) -0.19120(19) 0.52044(14) 0.0452(9) Uani 1 1 d . . . . .
H29 H 0.473253 -0.212750 0.515245 0.054 Uiso 1 1 calc R U . . .
C30 C 0.3015(5) -0.2237(2) 0.53868(17) 0.0535(12) Uani 1 1 d . . . . .
H30 H 0.308680 -0.267468 0.545940 0.064 Uiso 1 1 calc R U . . .
C31 C 0.1934(5) -0.1928(2) 0.54641(16) 0.0498(11) Uani 1 1 d . . . . .
H31 H 0.126630 -0.215575 0.559095 0.060 Uiso 1 1 calc R U . . .
C32 C 0.1799(3) -0.12851(18) 0.53598(12) 0.0339(7) Uani 1 1 d . . . . .
C33 C 0.4984(4) -0.0905(2) 0.49008(14) 0.0408(9) Uani 1 1 d . . . . .
H33 H 0.491677 -0.045981 0.501807 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6210(5) -0.1159(3) 0.50632(17) 0.0655(15) Uani 1 1 d . . . . .
H34A H 0.623083 -0.117785 0.541164 0.098 Uiso 1 1 calc R U . . .
H34B H 0.685504 -0.087821 0.494952 0.098 Uiso 1 1 calc R U . . .
H34C H 0.633319 -0.158436 0.493273 0.098 Uiso 1 1 calc R U . . .
C35 C 0.4971(5) -0.0882(3) 0.43562(16) 0.0580(13) Uani 1 1 d . . . . .
H35A H 0.506816 -0.131078 0.422913 0.087 Uiso 1 1 calc R U . . .
H35B H 0.563729 -0.061457 0.424375 0.087 Uiso 1 1 calc R U . . .
H35C H 0.419772 -0.070560 0.424708 0.087 Uiso 1 1 calc R U . . .
C36 C 0.0603(4) -0.0951(2) 0.54355(15) 0.0444(9) Uani 1 1 d . . . . .
H36 H 0.078252 -0.048839 0.546305 0.053 Uiso 1 1 calc R U . . .
C37 C -0.0062(5) -0.1147(4) 0.5889(2) 0.0742(18) Uani 1 1 d . . . . .
H37A H -0.027957 -0.159554 0.586995 0.111 Uiso 1 1 calc R U . . .
H37B H -0.079887 -0.089222 0.592430 0.111 Uiso 1 1 calc R U . . .
H37C H 0.046627 -0.107803 0.616507 0.111 Uiso 1 1 calc R U . . .
C38 C -0.0229(4) -0.1036(4) 0.5008(2) 0.0676(16) Uani 1 1 d . . . . .
H38A H 0.018557 -0.088904 0.471940 0.101 Uiso 1 1 calc R U . . .
H38B H -0.097024 -0.078829 0.505497 0.101 Uiso 1 1 calc R U . . .
H38C H -0.043716 -0.148403 0.497301 0.101 Uiso 1 1 calc R U . . .
C39 C 0.2219(4) 0.09379(18) 0.46719(12) 0.0371(8) Uani 1 1 d . . . . .
C40 C 0.3329(5) 0.12619(19) 0.46662(13) 0.0459(10) Uani 1 1 d . . . . .
C41 C 0.3394(7) 0.1875(2) 0.48567(16) 0.0673(17) Uani 1 1 d . . . . .
H41 H 0.414255 0.209658 0.485092 0.081 Uiso 1 1 calc R U . . .
C42 C 0.2389(8) 0.2159(3) 0.50517(18) 0.078(2) Uani 1 1 d . . . . .
H42 H 0.244406 0.257632 0.517598 0.093 Uiso 1 1 calc R U . . .
C43 C 0.1310(7) 0.1841(2) 0.50664(15) 0.0690(19) Uani 1 1 d . . . . .
H43 H 0.062286 0.204164 0.520308 0.083 Uiso 1 1 calc R U . . .
C44 C 0.1194(5) 0.1229(2) 0.48859(12) 0.0500(11) Uani 1 1 d . . . . .
C45 C 0.4414(5) 0.0946(2) 0.44425(17) 0.0526(11) Uani 1 1 d . . . . .
H45 H 0.433968 0.048137 0.450414 0.063 Uiso 1 1 calc R U . . .
C46 C 0.4397(5) 0.1039(3) 0.39018(17) 0.0582(13) Uani 1 1 d . . . . .
H46A H 0.364411 0.086549 0.377114 0.087 Uiso 1 1 calc R U . . .
H46B H 0.509136 0.082036 0.375982 0.087 Uiso 1 1 calc R U . . .
H46C H 0.444518 0.149205 0.382869 0.087 Uiso 1 1 calc R U . . .
C47 C 0.5631(6) 0.1158(4) 0.4641(2) 0.087(2) Uani 1 1 d . . . . .
H47A H 0.582053 0.158239 0.452225 0.130 Uiso 1 1 calc R U . . .
H47B H 0.626322 0.086163 0.453871 0.130 Uiso 1 1 calc R U . . .
H47C H 0.559342 0.116541 0.498931 0.130 Uiso 1 1 calc R U . . .
C48 C 0.0002(5) 0.0883(3) 0.48971(16) 0.0588(14) Uani 1 1 d . . . . .
H48 H 0.018747 0.042177 0.492573 0.071 Uiso 1 1 calc R U . . .
C49 C -0.0687(6) 0.0977(4) 0.44309(18) 0.087(2) Uani 1 1 d . . . . .
H49A H -0.097033 0.141523 0.440958 0.130 Uiso 1 1 calc R U . . .
H49B H -0.138407 0.068965 0.442176 0.130 Uiso 1 1 calc R U . . .
H49C H -0.014872 0.088500 0.416215 0.130 Uiso 1 1 calc R U . . .
C50 C -0.0826(6) 0.1057(4) 0.53091(18) 0.088(3) Uani 1 1 d . . . . .
H50A H -0.038295 0.101189 0.560957 0.133 Uiso 1 1 calc R U . . .
H50B H -0.153013 0.077430 0.531045 0.133 Uiso 1 1 calc R U . . .
H50C H -0.109780 0.149538 0.527289 0.133 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
Sm1 O104 2.639(2) . ?
Sm1 O101 2.664(2) . ?
Sm1 O102 2.677(2) . ?
Sm1 O103 2.681(2) . ?
Sm1 N1 2.790(3) . ?
Sm1 N2 2.799(3) . ?
Sm1 O105 2.922(9) . ?
Sm1 N11 2.952(3) . ?
Sm1 N12 2.971(2) . ?
N11 C101 1.462(5) . ?
N11 C113 1.474(4) . ?
N11 C107 1.481(4) . ?
N12 C112 1.468(4) . ?
N12 C118 1.477(4) . ?
N12 C106 1.475(4) . ?
O101 C102 1.425(4) . ?
O101 C103 1.441(4) . ?
O102 C105 1.425(4) . ?
O102 C104 1.433(4) . ?
O103 C108 1.426(4) . ?
O103 C109 1.429(5) . ?
O104 C111 1.430(4) . ?
O104 C110 1.431(4) . ?
O105 C115 1.402(17) . ?
O105 C114 1.573(10) . ?
O106 C117 1.320(8) . ?
O106 C116 1.37(3) . ?
O5A C114 1.371(7) . ?
O5A C15A 1.445(9) . ?
O6A C16A 1.437(8) . ?
O6A C117 1.532(6) . ?
C101 C102 1.522(5) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 C104 1.487(5) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
C105 C106 1.512(5) . ?
C105 H10L 0.9900 . ?
C105 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C106 H10O 0.9900 . ?
C107 C108 1.511(5) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
C108 H10S 0.9900 . ?
C109 C110 1.492(7) . ?
C109 H10T 0.9900 . ?
C109 H10U 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.510(5) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.506(6) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 C116 1.44(3) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C15A C16A 1.524(18) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C117 C118 1.498(5) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
N1 C1 1.318(4) . ?
N1 C2 1.419(4) . ?
N2 C1 1.315(4) . ?
N2 C14 1.423(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.409(5) . ?
C2 C7 1.423(5) . ?
C3 C4 1.402(4) . ?
C3 C8 1.519(5) . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(5) . ?
C6 H6 0.9500 . ?
C7 C11 1.526(5) . ?
C8 C9 1.515(5) . ?
C8 C10 1.525(5) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.518(5) . ?
C11 C13 1.542(6) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.413(5) . ?
C14 C15 1.417(5) . ?
C15 C16 1.396(5) . ?
C15 C20 1.534(5) . ?
C16 C17 1.382(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(5) . ?
C18 H18 0.9500 . ?
C19 C23 1.510(5) . ?
C20 C22 1.530(5) . ?
C20 C21 1.540(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.525(6) . ?
C23 C24 1.531(6) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N3 C26 1.316(4) . ?
N3 C27 1.408(4) . ?
N4 C26 1.316(5) . ?
N4 C39 1.396(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.412(5) . ?
C27 C32 1.415(5) . ?
C28 C29 1.398(5) . ?
C28 C33 1.522(6) . ?
C29 C30 1.375(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(6) . ?
C31 H31 0.9500 . ?
C32 C36 1.512(6) . ?
C33 C34 1.526(6) . ?
C33 C35 1.531(6) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.524(6) . ?
C36 C37 1.529(6) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.404(7) . ?
C39 C44 1.422(6) . ?
C40 C41 1.404(7) . ?
C40 C45 1.508(7) . ?
C41 C42 1.375(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.368(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.394(7) . ?
C43 H43 0.9500 . ?
C44 C48 1.505(9) . ?
C45 C47 1.522(8) . ?
C45 C46 1.532(6) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.519(7) . ?
C48 C49 1.527(6) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O104 Sm1 O101 177.47(8) . . ?
O104 Sm1 O102 120.39(7) . . ?
O101 Sm1 O102 60.04(7) . . ?
O104 Sm1 O103 60.33(8) . . ?
O101 Sm1 O103 120.35(8) . . ?
O102 Sm1 O103 158.30(7) . . ?
O104 Sm1 N1 84.29(8) . . ?
O101 Sm1 N1 93.33(7) . . ?
O102 Sm1 N1 83.78(7) . . ?
O103 Sm1 N1 117.12(7) . . ?
O104 Sm1 N2 90.33(8) . . ?
O101 Sm1 N2 87.46(7) . . ?
O102 Sm1 N2 122.07(8) . . ?
O103 Sm1 N2 78.78(8) . . ?
N1 Sm1 N2 49.19(7) . . ?
O104 Sm1 O105 113.8(2) . . ?
O101 Sm1 O105 68.7(2) . . ?
O102 Sm1 O105 74.48(18) . . ?
O103 Sm1 O105 85.49(19) . . ?
N1 Sm1 O105 156.71(19) . . ?
N2 Sm1 O105 139.42(18) . . ?
O104 Sm1 N11 122.24(8) . . ?
O101 Sm1 N11 58.45(8) . . ?
O102 Sm1 N11 113.34(8) . . ?
O103 Sm1 N11 61.92(8) . . ?
N1 Sm1 N11 122.20(8) . . ?
N2 Sm1 N11 77.89(8) . . ?
O105 Sm1 N11 61.74(18) . . ?
O104 Sm1 N12 58.32(7) . . ?
O101 Sm1 N12 122.09(7) . . ?
O102 Sm1 N12 62.08(7) . . ?
O103 Sm1 N12 113.79(7) . . ?
N1 Sm1 N12 78.90(7) . . ?
N2 Sm1 N12 122.87(7) . . ?
O105 Sm1 N12 97.71(18) . . ?
N11 Sm1 N12 158.65(8) . . ?
C101 N11 C113 111.8(3) . . ?
C101 N11 C107 109.8(3) . . ?
C113 N11 C107 110.1(3) . . ?
C101 N11 Sm1 99.83(19) . . ?
C113 N11 Sm1 120.0(3) . . ?
C107 N11 Sm1 104.61(19) . . ?
C112 N12 C118 112.0(3) . . ?
C112 N12 C106 110.1(3) . . ?
C118 N12 C106 110.5(2) . . ?
C112 N12 Sm1 99.13(17) . . ?
C118 N12 Sm1 120.54(19) . . ?
C106 N12 Sm1 103.71(18) . . ?
C102 O101 C103 112.6(3) . . ?
C102 O101 Sm1 124.97(19) . . ?
C103 O101 Sm1 122.5(2) . . ?
C105 O102 C104 112.8(3) . . ?
C105 O102 Sm1 120.96(18) . . ?
C104 O102 Sm1 115.82(19) . . ?
C108 O103 C109 113.1(3) . . ?
C108 O103 Sm1 120.5(2) . . ?
C109 O103 Sm1 114.9(2) . . ?
C111 O104 C110 111.8(3) . . ?
C111 O104 Sm1 125.19(18) . . ?
C110 O104 Sm1 122.9(2) . . ?
C115 O105 C114 112.6(8) . . ?
C115 O105 Sm1 123.8(7) . . ?
C114 O105 Sm1 111.7(4) . . ?
C117 O106 C116 106.8(13) . . ?
C114 O5A C15A 108.5(5) . . ?
C16A O6A C117 112.3(7) . . ?
N11 C101 C102 112.5(3) . . ?
N11 C101 H10D 109.1 . . ?
C102 C101 H10D 109.1 . . ?
N11 C101 H10E 109.1 . . ?
C102 C101 H10E 109.1 . . ?
H10D C101 H10E 107.8 . . ?
O101 C102 C101 108.3(3) . . ?
O101 C102 H10F 110.0 . . ?
C101 C102 H10F 110.0 . . ?
O101 C102 H10G 110.0 . . ?
C101 C102 H10G 110.0 . . ?
H10F C102 H10G 108.4 . . ?
O101 C103 C104 108.7(3) . . ?
O101 C103 H10H 109.9 . . ?
C104 C103 H10H 109.9 . . ?
O101 C103 H10I 109.9 . . ?
C104 C103 H10I 109.9 . . ?
H10H C103 H10I 108.3 . . ?
O102 C104 C103 108.7(3) . . ?
O102 C104 H10J 110.0 . . ?
C103 C104 H10J 110.0 . . ?
O102 C104 H10K 110.0 . . ?
C103 C104 H10K 110.0 . . ?
H10J C104 H10K 108.3 . . ?
O102 C105 C106 107.9(3) . . ?
O102 C105 H10L 110.1 . . ?
C106 C105 H10L 110.1 . . ?
O102 C105 H10M 110.1 . . ?
C106 C105 H10M 110.1 . . ?
H10L C105 H10M 108.4 . . ?
N12 C106 C105 112.3(3) . . ?
N12 C106 H10N 109.1 . . ?
C105 C106 H10N 109.1 . . ?
N12 C106 H10O 109.1 . . ?
C105 C106 H10O 109.1 . . ?
H10N C106 H10O 107.9 . . ?
N11 C107 C108 111.3(3) . . ?
N11 C107 H10P 109.4 . . ?
C108 C107 H10P 109.4 . . ?
N11 C107 H10Q 109.4 . . ?
C108 C107 H10Q 109.4 . . ?
H10P C107 H10Q 108.0 . . ?
O103 C108 C107 107.4(3) . . ?
O103 C108 H10R 110.2 . . ?
C107 C108 H10R 110.2 . . ?
O103 C108 H10S 110.2 . . ?
C107 C108 H10S 110.2 . . ?
H10R C108 H10S 108.5 . . ?
O103 C109 C110 108.7(3) . . ?
O103 C109 H10T 109.9 . . ?
C110 C109 H10T 109.9 . . ?
O103 C109 H10U 109.9 . . ?
C110 C109 H10U 109.9 . . ?
H10T C109 H10U 108.3 . . ?
O104 C110 C109 108.1(3) . . ?
O104 C110 H11A 110.1 . . ?
C109 C110 H11A 110.1 . . ?
O104 C110 H11B 110.1 . . ?
C109 C110 H11B 110.1 . . ?
H11A C110 H11B 108.4 . . ?
O104 C111 C112 108.8(2) . . ?
O104 C111 H11C 109.9 . . ?
C112 C111 H11C 109.9 . . ?
O104 C111 H11D 109.9 . . ?
C112 C111 H11D 109.9 . . ?
H11C C111 H11D 108.3 . . ?
N12 C112 C111 112.7(3) . . ?
N12 C112 H11E 109.1 . . ?
C111 C112 H11E 109.1 . . ?
N12 C112 H11F 109.1 . . ?
C111 C112 H11F 109.1 . . ?
H11E C112 H11F 107.8 . . ?
N11 C113 C114 113.8(3) . . ?
N11 C113 H11G 108.8 . . ?
C114 C113 H11G 108.8 . . ?
N11 C113 H11H 108.8 . . ?
C114 C113 H11H 108.8 . . ?
H11G C113 H11H 107.7 . . ?
O5A C114 C113 101.0(4) . . ?
C113 C114 O105 118.5(4) . . ?
C113 C114 H11I 107.7 . . ?
O105 C114 H11I 107.7 . . ?
C113 C114 H11J 107.7 . . ?
O105 C114 H11J 107.7 . . ?
H11I C114 H11J 107.1 . . ?
O105 C115 C116 107.2(13) . . ?
O105 C115 H11K 110.3 . . ?
C116 C115 H11K 110.3 . . ?
O105 C115 H11L 110.3 . . ?
C116 C115 H11L 110.3 . . ?
H11K C115 H11L 108.5 . . ?
O106 C116 C115 113(2) . . ?
O106 C116 H11M 108.9 . . ?
C115 C116 H11M 108.9 . . ?
O106 C116 H11N 108.9 . . ?
C115 C116 H11N 108.9 . . ?
H11M C116 H11N 107.7 . . ?
O5A C15A C16A 107.3(8) . . ?
O5A C15A H15A 110.3 . . ?
C16A C15A H15A 110.3 . . ?
O5A C15A H15B 110.3 . . ?
C16A C15A H15B 110.3 . . ?
H15A C15A H15B 108.5 . . ?
O6A C16A C15A 104.6(9) . . ?
O6A C16A H16A 110.8 . . ?
C15A C16A H16A 110.8 . . ?
O6A C16A H16B 110.8 . . ?
C15A C16A H16B 110.8 . . ?
H16A C16A H16B 108.9 . . ?
O106 C117 C118 123.6(4) . . ?
C118 C117 O6A 100.7(3) . . ?
O106 C117 H11O 106.4 . . ?
C118 C117 H11O 106.4 . . ?
O106 C117 H11P 106.4 . . ?
C118 C117 H11P 106.4 . . ?
H11O C117 H11P 106.5 . . ?
N12 C118 C117 113.6(3) . . ?
N12 C118 H11Q 108.8 . . ?
C117 C118 H11Q 108.8 . . ?
N12 C118 H11R 108.8 . . ?
C117 C118 H11R 108.8 . . ?
H11Q C118 H11R 107.7 . . ?
C1 N1 C2 115.2(3) . . ?
C1 N1 Sm1 93.48(18) . . ?
C2 N1 Sm1 151.26(19) . . ?
C1 N2 C14 114.1(3) . . ?
C1 N2 Sm1 93.14(18) . . ?
C14 N2 Sm1 152.79(19) . . ?
N2 C1 N1 124.2(3) . . ?
N2 C1 H1 117.9 . . ?
N1 C1 H1 117.9 . . ?
C3 C2 N1 118.8(3) . . ?
C3 C2 C7 119.2(3) . . ?
N1 C2 C7 121.9(3) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 C8 119.5(3) . . ?
C2 C3 C8 120.7(3) . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C2 118.8(3) . . ?
C6 C7 C11 118.0(3) . . ?
C2 C7 C11 123.2(3) . . ?
C9 C8 C3 110.8(3) . . ?
C9 C8 C10 110.6(3) . . ?
C3 C8 C10 113.0(3) . . ?
C9 C8 H8 107.4 . . ?
C3 C8 H8 107.4 . . ?
C10 C8 H8 107.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C7 111.3(3) . . ?
C12 C11 C13 109.0(4) . . ?
C7 C11 C13 111.8(3) . . ?
C12 C11 H11 108.2 . . ?
C7 C11 H11 108.2 . . ?
C13 C11 H11 108.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 119.2(3) . . ?
C19 C14 N2 119.5(3) . . ?
C15 C14 N2 121.3(3) . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 C20 118.3(3) . . ?
C14 C15 C20 122.7(3) . . ?
C17 C16 C15 121.7(3) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 122.0(3) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C14 119.0(3) . . ?
C18 C19 C23 119.2(3) . . ?
C14 C19 C23 121.7(3) . . ?
C22 C20 C15 110.5(3) . . ?
C22 C20 C21 109.0(3) . . ?
C15 C20 C21 112.1(3) . . ?
C22 C20 H20 108.4 . . ?
C15 C20 H20 108.4 . . ?
C21 C20 H20 108.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C25 111.8(4) . . ?
C19 C23 C24 112.0(3) . . ?
C25 C23 C24 109.9(3) . . ?
C19 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 N3 C27 115.0(3) . . ?
C26 N4 C39 120.7(3) . . ?
N4 C26 N3 129.9(3) . . ?
N4 C26 H26 115.1 . . ?
N3 C26 H26 115.1 . . ?
C28 C27 N3 120.6(3) . . ?
C28 C27 C32 119.0(3) . . ?
N3 C27 C32 120.4(3) . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 C33 121.0(4) . . ?
C27 C28 C33 119.4(3) . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 119.9(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 121.4(4) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 119.1(4) . . ?
C31 C32 C36 121.2(4) . . ?
C27 C32 C36 119.7(3) . . ?
C28 C33 C34 114.4(4) . . ?
C28 C33 C35 111.5(4) . . ?
C34 C33 C35 108.6(3) . . ?
C28 C33 H33 107.4 . . ?
C34 C33 H33 107.4 . . ?
C35 C33 H33 107.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C38 111.1(4) . . ?
C32 C36 C37 114.2(4) . . ?
C38 C36 C37 109.7(4) . . ?
C32 C36 H36 107.2 . . ?
C38 C36 H36 107.2 . . ?
C37 C36 H36 107.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 C40 121.1(4) . . ?
N4 C39 C44 119.2(4) . . ?
C40 C39 C44 119.2(4) . . ?
C39 C40 C41 119.4(5) . . ?
C39 C40 C45 118.8(4) . . ?
C41 C40 C45 121.8(5) . . ?
C42 C41 C40 120.9(6) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 119.9(5) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 121.7(6) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C39 118.8(6) . . ?
C43 C44 C48 121.6(5) . . ?
C39 C44 C48 119.6(4) . . ?
C40 C45 C47 114.7(5) . . ?
C40 C45 C46 110.3(4) . . ?
C47 C45 C46 109.6(4) . . ?
C40 C45 H45 107.3 . . ?
C47 C45 H45 107.3 . . ?
C46 C45 H45 107.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 C50 115.1(5) . . ?
C44 C48 C49 110.8(5) . . ?
C50 C48 C49 108.8(4) . . ?
C44 C48 H48 107.3 . . ?
C50 C48 H48 107.3 . . ?
C49 C48 H48 107.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         0.384
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_SBCQ050
_database_code_depnum_ccdc_archive 'CCDC 1857895'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [Sm(2,2,2-crypt)][PCO]2
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H36 N2 O8 P2 Sm'
_chemical_formula_sum            'C20 H36 N2 O8 P2 Sm'
_chemical_formula_weight         644.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 '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                   11.237(2)
_cell_length_b                   9.6634(19)
_cell_length_c                   24.483(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.81(3)
_cell_angle_gamma                90
_cell_volume                     2649.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14760
_cell_measurement_theta_min      4.5630
_cell_measurement_theta_max      76.5510

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    18.173
_shelx_estimated_absorpt_T_min   0.122
_shelx_estimated_absorpt_T_max   0.185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            24920
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.623
_diffrn_reflns_theta_max         76.895
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9089
_reflns_number_gt                8952
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.988
_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0815P)²+0.7815P] 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     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00126(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.070(4)
_chemical_absolute_configuration .
_refine_ls_number_reflns         9089
_refine_ls_number_parameters     597
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Sm1 Sm 0.75980(2) 0.06984(3) 0.50233(2) 0.01401(11) Uani 1 1 d . . . . .
P1 P 0.6882(2) 0.5452(2) 0.41310(12) 0.0381(6) Uani 1 1 d . . . . .
C1 C 0.6774(7) 0.3886(9) 0.4305(3) 0.0239(14) Uani 1 1 d . . . . .
O1 O 0.6673(6) 0.2681(6) 0.4432(2) 0.0330(13) Uani 1 1 d . . . . .
P2 P 0.7035(2) 0.0403(3) 0.70639(10) 0.0321(5) Uani 1 1 d . . . . .
C2 C 0.7642(8) 0.0363(8) 0.6500(3) 0.0227(15) Uani 1 1 d . . . . .
O2 O 0.8111(7) 0.0345(7) 0.6075(3) 0.0384(15) Uani 1 1 d . . . . .
N101 N 1.0001(5) 0.1941(8) 0.4958(3) 0.0271(14) Uani 1 1 d . . . . .
N102 N 0.5241(7) -0.0564(6) 0.5038(3) 0.0245(15) Uani 1 1 d . . . . .
O101 O 0.8716(7) 0.0666(10) 0.4069(3) 0.059(3) Uani 1 1 d . . . . .
O102 O 0.6454(6) -0.0346(8) 0.4090(3) 0.0382(15) Uani 1 1 d . . . . .
O103 O 0.8066(5) 0.3224(6) 0.5526(2) 0.0252(11) Uani 1 1 d . . . . .
O104 O 0.5885(5) 0.1992(6) 0.5578(2) 0.0256(11) Uani 1 1 d . . . . .
O105 O 0.9652(5) -0.0916(6) 0.5248(2) 0.0272(11) Uani 1 1 d . . . . .
O106 O 0.7429(5) -0.2026(6) 0.5236(3) 0.0292(12) Uani 1 1 d . . . . .
C101 C 1.0344(8) 0.2052(10) 0.4391(4) 0.038(2) Uani 1 1 d . . . . .
H10A H 1.074463 0.295193 0.434442 0.046 Uiso 1 1 calc R U . . .
H10B H 1.092074 0.130914 0.432404 0.046 Uiso 1 1 calc R U . . .
C102 C 0.9305(9) 0.1941(15) 0.3987(4) 0.058(3) Uani 1 1 d . . . . .
H10C H 0.875117 0.272223 0.403166 0.069 Uiso 1 1 calc R U . . .
H10D H 0.956734 0.197787 0.361115 0.069 Uiso 1 1 calc R U . . .
C103 C 0.7966(14) 0.0457(15) 0.3555(5) 0.059(3) Uani 1 1 d . . . . .
H10E H 0.754293 0.132456 0.344505 0.071 Uiso 1 1 calc R U . . .
H10F H 0.846561 0.018192 0.325883 0.071 Uiso 1 1 calc R U . . .
C104 C 0.7127(15) -0.0607(13) 0.3647(5) 0.058(4) Uani 1 1 d . . . . .
H10G H 0.657834 -0.071897 0.331190 0.069 Uiso 1 1 calc R U . . .
H10H H 0.756273 -0.149006 0.371186 0.069 Uiso 1 1 calc R U . . .
C105 C 0.5257(9) -0.0783(12) 0.4029(4) 0.045(2) Uani 1 1 d . . . . .
H10I H 0.522566 -0.180659 0.402010 0.054 Uiso 1 1 calc R U . . .
H10J H 0.487242 -0.043254 0.367727 0.054 Uiso 1 1 calc R U . . .
C106 C 0.4596(10) -0.0262(15) 0.4491(5) 0.054(3) Uani 1 1 d . . . . .
H10K H 0.379648 -0.069799 0.447171 0.065 Uiso 1 1 calc R U . . .
H10L H 0.448238 0.075043 0.445139 0.065 Uiso 1 1 calc R U . . .
C107 C 0.9962(8) 0.3374(10) 0.5178(4) 0.038(2) Uani 1 1 d . . . . .
H10M H 0.957323 0.398711 0.489209 0.046 Uiso 1 1 calc R U . . .
H10N H 1.078847 0.370872 0.526458 0.046 Uiso 1 1 calc R U . . .
C108 C 0.9287(8) 0.3467(9) 0.5691(3) 0.0329(18) Uani 1 1 d . . . . .
H10O H 0.958949 0.276558 0.596256 0.039 Uiso 1 1 calc R U . . .
H10P H 0.939197 0.439527 0.585913 0.039 Uiso 1 1 calc R U . . .
C109 C 0.7298(8) 0.3613(8) 0.5937(3) 0.0299(17) Uani 1 1 d . . . . .
H10Q H 0.744078 0.458981 0.604568 0.036 Uiso 1 1 calc R U . . .
H10R H 0.745393 0.302323 0.626632 0.036 Uiso 1 1 calc R U . . .
C110 C 0.6043(8) 0.3427(8) 0.5699(3) 0.0292(16) Uani 1 1 d . . . . .
H11A H 0.547671 0.372864 0.596422 0.035 Uiso 1 1 calc R U . . .
H11B H 0.589680 0.398486 0.536082 0.035 Uiso 1 1 calc R U . . .
C111 C 0.4650(8) 0.1613(10) 0.5499(5) 0.042(2) Uani 1 1 d . . . . .
H11C H 0.427739 0.203437 0.515834 0.050 Uiso 1 1 calc R U . . .
H11D H 0.421904 0.194378 0.581080 0.050 Uiso 1 1 calc R U . . .
C112 C 0.4587(9) 0.0078(13) 0.5463(5) 0.047(3) Uani 1 1 d . . . . .
H11E H 0.489383 -0.031041 0.582149 0.056 Uiso 1 1 calc R U . . .
H11F H 0.373698 -0.019257 0.539943 0.056 Uiso 1 1 calc R U . . .
C113 C 1.0867(7) 0.1073(10) 0.5288(4) 0.0343(19) Uani 1 1 d . . . . .
H11G H 1.071940 0.116002 0.567960 0.041 Uiso 1 1 calc R U . . .
H11H H 1.168353 0.141627 0.524518 0.041 Uiso 1 1 calc R U . . .
C114 C 1.0795(8) -0.0427(10) 0.5128(4) 0.034(2) Uani 1 1 d . . . . .
H11I H 1.089371 -0.053133 0.473171 0.041 Uiso 1 1 calc R U . . .
H11J H 1.143244 -0.096046 0.533687 0.041 Uiso 1 1 calc R U . . .
C115 C 0.9459(8) -0.2332(9) 0.5098(4) 0.0321(17) Uani 1 1 d . . . . .
H11K H 1.018686 -0.288133 0.520046 0.039 Uiso 1 1 calc R U . . .
H11L H 0.927044 -0.240903 0.469634 0.039 Uiso 1 1 calc R U . . .
C116 C 0.8437(7) -0.2867(8) 0.5392(4) 0.0295(16) Uani 1 1 d . . . . .
H11M H 0.826822 -0.384321 0.529004 0.035 Uiso 1 1 calc R U . . .
H11N H 0.863280 -0.281840 0.579337 0.035 Uiso 1 1 calc R U . . .
C117 C 0.6392(9) -0.2445(10) 0.5511(5) 0.041(2) Uani 1 1 d . . . . .
H11O H 0.637422 -0.195755 0.586584 0.049 Uiso 1 1 calc R U . . .
H11P H 0.640817 -0.345461 0.558002 0.049 Uiso 1 1 calc R U . . .
C118 C 0.5311(9) -0.2058(10) 0.5128(5) 0.047(3) Uani 1 1 d . . . . .
H11Q H 0.535784 -0.253195 0.477189 0.056 Uiso 1 1 calc R U . . .
H11R H 0.457687 -0.237673 0.528641 0.056 Uiso 1 1 calc R U . . .
Sm2 Sm 0.20878(2) 0.55157(4) 0.75184(2) 0.01490(11) Uani 1 1 d . . . . .
P21 P 0.2947(2) 0.5325(3) 0.55106(10) 0.0359(5) Uani 1 1 d . . . . .
C21 C 0.2301(7) 0.5073(8) 0.6057(3) 0.0213(14) Uani 1 1 d . . . . .
O21 O 0.1802(6) 0.4901(7) 0.6475(2) 0.0330(13) Uani 1 1 d . . . . .
P22 P 0.1999(3) 1.0289(3) 0.84131(12) 0.0426(6) Uani 1 1 d . . . . .
C22 C 0.1683(7) 0.8737(9) 0.8231(3) 0.0259(15) Uani 1 1 d . . . . .
O22 O 0.1437(6) 0.7574(6) 0.8094(2) 0.0322(12) Uani 1 1 d . . . . .
N201 N 0.4480(5) 0.6771(8) 0.7377(3) 0.0293(15) Uani 1 1 d . . . . .
N202 N -0.0215(6) 0.4240(7) 0.7722(3) 0.0259(15) Uani 1 1 d . . . . .
O201 O 0.3940(6) 0.3905(7) 0.7220(3) 0.0362(13) Uani 1 1 d . . . . .
O202 O 0.1781(6) 0.2755(6) 0.7374(2) 0.0283(12) Uani 1 1 d . . . . .
O203 O 0.2197(5) 0.7910(6) 0.6926(2) 0.0269(11) Uani 1 1 d . . . . .
O204 O -0.0002(5) 0.6669(6) 0.7027(2) 0.0270(11) Uani 1 1 d . . . . .
O205 O 0.3757(6) 0.5883(8) 0.8400(2) 0.0362(14) Uani 1 1 d . . . . .
O206 O 0.1655(7) 0.4609(8) 0.8537(3) 0.0433(17) Uani 1 1 d . . . . .
C201 C 0.5101(8) 0.5856(11) 0.7013(4) 0.039(2) Uani 1 1 d . . . . .
H20A H 0.592877 0.619088 0.699274 0.046 Uiso 1 1 calc R U . . .
H20B H 0.469141 0.589437 0.663917 0.046 Uiso 1 1 calc R U . . .
C202 C 0.5132(8) 0.4382(11) 0.7210(5) 0.040(2) Uani 1 1 d . . . . .
H20C H 0.556907 0.379830 0.696142 0.048 Uiso 1 1 calc R U . . .
H20D H 0.554901 0.432824 0.758214 0.048 Uiso 1 1 calc R U . . .
C203 C 0.3846(10) 0.2454(11) 0.7328(5) 0.048(2) Uani 1 1 d . . . . .
H20E H 0.394821 0.228189 0.772773 0.057 Uiso 1 1 calc R U . . .
H20F H 0.447680 0.194182 0.715325 0.057 Uiso 1 1 calc R U . . .
C204 C 0.2652(10) 0.1979(10) 0.7102(4) 0.044(2) Uani 1 1 d . . . . .
H20G H 0.254938 0.214414 0.670197 0.053 Uiso 1 1 calc R U . . .
H20H H 0.255854 0.097657 0.716984 0.053 Uiso 1 1 calc R U . . .
C205 C 0.0601(9) 0.2333(9) 0.7195(4) 0.037(2) Uani 1 1 d . . . . .
H20I H 0.057659 0.132042 0.713423 0.045 Uiso 1 1 calc R U . . .
H20J H 0.033605 0.279691 0.684478 0.045 Uiso 1 1 calc R U . . .
C206 C -0.0203(8) 0.2721(9) 0.7626(4) 0.0331(18) Uani 1 1 d . . . . .
H20K H -0.102413 0.240378 0.751351 0.040 Uiso 1 1 calc R U . . .
H20L H 0.006806 0.224562 0.797290 0.040 Uiso 1 1 calc R U . . .
C207 C 0.4294(8) 0.8141(11) 0.7126(4) 0.041(2) Uani 1 1 d . . . . .
H20M H 0.504171 0.843105 0.697211 0.049 Uiso 1 1 calc R U . . .
H20N H 0.413050 0.881142 0.741620 0.049 Uiso 1 1 calc R U . . .
C208 C 0.3289(8) 0.8209(9) 0.6679(3) 0.0309(17) Uani 1 1 d . . . . .
H20O H 0.324957 0.914209 0.651187 0.037 Uiso 1 1 calc R U . . .
H20P H 0.341733 0.752301 0.638972 0.037 Uiso 1 1 calc R U . . .
C209 C 0.1168(8) 0.8259(8) 0.6570(3) 0.0303(17) Uani 1 1 d . . . . .
H20Q H 0.110481 0.763867 0.624695 0.036 Uiso 1 1 calc R U . . .
H20R H 0.122947 0.922484 0.643980 0.036 Uiso 1 1 calc R U . . .
C210 C 0.0098(8) 0.8101(9) 0.6886(4) 0.0320(18) Uani 1 1 d . . . . .
H21A H 0.018677 0.867366 0.722188 0.038 Uiso 1 1 calc R U . . .
H21B H -0.062823 0.840544 0.666106 0.038 Uiso 1 1 calc R U . . .
C211 C -0.1067(8) 0.6402(10) 0.7287(5) 0.039(2) Uani 1 1 d . . . . .
H21C H -0.176807 0.676619 0.705949 0.047 Uiso 1 1 calc R U . . .
H21D H -0.102904 0.686183 0.764901 0.047 Uiso 1 1 calc R U . . .
C212 C -0.1177(8) 0.4856(11) 0.7354(4) 0.038(2) Uani 1 1 d . . . . .
H21E H -0.195371 0.464864 0.749868 0.045 Uiso 1 1 calc R U . . .
H21F H -0.117632 0.441444 0.698885 0.045 Uiso 1 1 calc R U . . .
C213 C 0.5227(7) 0.6954(13) 0.7900(4) 0.045(3) Uani 1 1 d . . . . .
H21G H 0.574324 0.777759 0.787404 0.054 Uiso 1 1 calc R U . . .
H21H H 0.574865 0.613599 0.796735 0.054 Uiso 1 1 calc R U . . .
C214 C 0.4450(8) 0.7134(11) 0.8373(4) 0.039(2) Uani 1 1 d . . . . .
H21I H 0.495237 0.727641 0.872018 0.047 Uiso 1 1 calc R U . . .
H21J H 0.391744 0.794413 0.830901 0.047 Uiso 1 1 calc R U . . .
C215 C 0.3402(10) 0.5630(12) 0.8935(4) 0.046(3) Uani 1 1 d . . . . .
H21K H 0.293608 0.642484 0.905733 0.055 Uiso 1 1 calc R U . . .
H21L H 0.411637 0.551280 0.919680 0.055 Uiso 1 1 calc R U . . .
C216 C 0.2666(13) 0.4360(13) 0.8923(5) 0.055(4) Uani 1 1 d . . . . .
H21M H 0.313024 0.355777 0.880609 0.066 Uiso 1 1 calc R U . . .
H21N H 0.240099 0.416596 0.929041 0.066 Uiso 1 1 calc R U . . .
C217 C 0.0588(9) 0.4057(10) 0.8696(3) 0.037(2) Uani 1 1 d . . . . .
H21O H 0.045035 0.437624 0.906975 0.044 Uiso 1 1 calc R U . . .
H21P H 0.062818 0.303350 0.869865 0.044 Uiso 1 1 calc R U . . .
C218 C -0.0423(10) 0.4542(10) 0.8289(4) 0.039(2) Uani 1 1 d . . . . .
H21Q H -0.117381 0.408809 0.837654 0.047 Uiso 1 1 calc R U . . .
H21R H -0.052693 0.555288 0.833044 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
Sm1 O1 2.568(6) . ?
Sm1 O2 2.613(6) . ?
Sm1 O106 2.693(6) . ?
Sm1 O102 2.719(6) . ?
Sm1 O101 2.744(8) . ?
Sm1 O104 2.748(5) . ?
Sm1 O103 2.764(6) . ?
Sm1 O105 2.802(5) . ?
Sm1 N102 2.919(7) . ?
Sm1 N101 2.972(6) . ?
P1 C1 1.580(8) . ?
C1 O1 1.212(10) . ?
P2 C2 1.591(9) . ?
C2 O2 1.205(11) . ?
N101 C113 1.474(10) . ?
N101 C101 1.475(11) . ?
N101 C107 1.487(12) . ?
N102 C112 1.461(12) . ?
N102 C118 1.462(11) . ?
N102 C106 1.497(13) . ?
O101 C102 1.421(15) . ?
O101 C103 1.468(14) . ?
O102 C104 1.398(15) . ?
O102 C105 1.406(11) . ?
O103 C108 1.417(9) . ?
O103 C109 1.429(10) . ?
O104 C110 1.426(10) . ?
O104 C111 1.432(10) . ?
O105 C114 1.422(11) . ?
O105 C115 1.429(10) . ?
O106 C116 1.421(9) . ?
O106 C117 1.451(11) . ?
C101 C102 1.470(14) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.425(19) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.492(18) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.523(14) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.492(12) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.488(15) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.502(14) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 C116 1.498(13) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C117 C118 1.518(14) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
Sm2 O22 2.578(6) . ?
Sm2 O21 2.617(6) . ?
Sm2 O202 2.709(6) . ?
Sm2 O206 2.725(6) . ?
Sm2 O203 2.739(6) . ?
Sm2 O201 2.747(6) . ?
Sm2 O205 2.761(6) . ?
Sm2 O204 2.780(5) . ?
Sm2 N202 2.946(7) . ?
Sm2 N201 2.995(6) . ?
P21 C21 1.592(8) . ?
C21 O21 1.219(10) . ?
P22 C22 1.596(9) . ?
C22 O22 1.198(10) . ?
N201 C207 1.466(13) . ?
N201 C201 1.472(12) . ?
N201 C213 1.482(10) . ?
N202 C218 1.456(12) . ?
N202 C212 1.475(12) . ?
N202 C206 1.486(10) . ?
O201 C202 1.420(12) . ?
O201 C203 1.433(12) . ?
O202 C205 1.422(11) . ?
O202 C204 1.439(11) . ?
O203 C209 1.429(9) . ?
O203 C208 1.442(9) . ?
O204 C211 1.425(11) . ?
O204 C210 1.432(10) . ?
O205 C215 1.424(12) . ?
O205 C214 1.443(13) . ?
O206 C217 1.397(12) . ?
O206 C216 1.436(14) . ?
C201 C202 1.503(14) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.481(17) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 C206 1.494(13) . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 C208 1.506(12) . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C209 C210 1.492(13) . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.510(15) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 C214 1.518(13) . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C215 C216 1.479(17) . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C217 C218 1.521(16) . ?
C217 H21O 0.9900 . ?
C217 H21P 0.9900 . ?
C218 H21Q 0.9900 . ?
C218 H21R 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
O1 Sm1 O2 134.3(2) . . ?
O1 Sm1 O106 143.76(18) . . ?
O2 Sm1 O106 72.2(2) . . ?
O1 Sm1 O102 70.3(2) . . ?
O2 Sm1 O102 146.0(2) . . ?
O106 Sm1 O102 76.3(2) . . ?
O1 Sm1 O101 73.8(3) . . ?
O2 Sm1 O101 139.3(2) . . ?
O106 Sm1 O101 101.4(2) . . ?
O102 Sm1 O101 59.9(2) . . ?
O1 Sm1 O104 70.84(19) . . ?
O2 Sm1 O104 71.23(19) . . ?
O106 Sm1 O104 106.58(18) . . ?
O102 Sm1 O104 106.4(2) . . ?
O101 Sm1 O104 144.7(2) . . ?
O1 Sm1 O103 69.20(18) . . ?
O2 Sm1 O103 70.0(2) . . ?
O106 Sm1 O103 142.26(18) . . ?
O102 Sm1 O103 139.5(2) . . ?
O101 Sm1 O103 107.8(2) . . ?
O104 Sm1 O103 59.53(17) . . ?
O1 Sm1 O105 144.5(2) . . ?
O2 Sm1 O105 67.90(19) . . ?
O106 Sm1 O105 59.23(17) . . ?
O102 Sm1 O105 106.4(2) . . ?
O101 Sm1 O105 74.5(2) . . ?
O104 Sm1 O105 139.10(17) . . ?
O103 Sm1 O105 106.34(17) . . ?
O1 Sm1 N102 89.6(2) . . ?
O2 Sm1 N102 93.4(2) . . ?
O106 Sm1 N102 60.68(18) . . ?
O102 Sm1 N102 59.3(2) . . ?
O101 Sm1 N102 119.1(2) . . ?
O104 Sm1 N102 60.67(18) . . ?
O103 Sm1 N102 120.15(18) . . ?
O105 Sm1 N102 119.90(18) . . ?
O1 Sm1 N101 89.7(2) . . ?
O2 Sm1 N101 88.8(2) . . ?
O106 Sm1 N101 118.99(18) . . ?
O102 Sm1 N101 118.2(2) . . ?
O101 Sm1 N101 58.4(2) . . ?
O104 Sm1 N101 121.33(19) . . ?
O103 Sm1 N101 61.80(19) . . ?
O105 Sm1 N101 59.88(19) . . ?
N102 Sm1 N101 177.5(2) . . ?
O1 C1 P1 178.8(7) . . ?
C1 O1 Sm1 145.0(5) . . ?
O2 C2 P2 179.2(8) . . ?
C2 O2 Sm1 140.6(6) . . ?
C113 N101 C101 110.2(7) . . ?
C113 N101 C107 111.7(7) . . ?
C101 N101 C107 106.9(7) . . ?
C113 N101 Sm1 107.5(5) . . ?
C101 N101 Sm1 113.0(5) . . ?
C107 N101 Sm1 107.6(4) . . ?
C112 N102 C118 109.6(8) . . ?
C112 N102 C106 108.7(9) . . ?
C118 N102 C106 110.1(9) . . ?
C112 N102 Sm1 110.0(5) . . ?
C118 N102 Sm1 112.1(5) . . ?
C106 N102 Sm1 106.2(6) . . ?
C102 O101 C103 103.8(9) . . ?
C102 O101 Sm1 111.2(6) . . ?
C103 O101 Sm1 117.4(8) . . ?
C104 O102 C105 116.0(8) . . ?
C104 O102 Sm1 118.1(7) . . ?
C105 O102 Sm1 125.6(6) . . ?
C108 O103 C109 112.5(6) . . ?
C108 O103 Sm1 114.6(5) . . ?
C109 O103 Sm1 116.3(4) . . ?
C110 O104 C111 112.3(6) . . ?
C110 O104 Sm1 117.7(4) . . ?
C111 O104 Sm1 121.9(5) . . ?
C114 O105 C115 112.7(7) . . ?
C114 O105 Sm1 121.2(5) . . ?
C115 O105 Sm1 112.2(5) . . ?
C116 O106 C117 111.6(6) . . ?
C116 O106 Sm1 122.9(5) . . ?
C117 O106 Sm1 115.8(5) . . ?
C102 C101 N101 111.9(7) . . ?
C102 C101 H10A 109.2 . . ?
N101 C101 H10A 109.2 . . ?
C102 C101 H10B 109.2 . . ?
N101 C101 H10B 109.2 . . ?
H10A C101 H10B 107.9 . . ?
O101 C102 C101 108.7(8) . . ?
O101 C102 H10C 109.9 . . ?
C101 C102 H10C 109.9 . . ?
O101 C102 H10D 109.9 . . ?
C101 C102 H10D 109.9 . . ?
H10C C102 H10D 108.3 . . ?
C104 C103 O101 107.7(11) . . ?
C104 C103 H10E 110.2 . . ?
O101 C103 H10E 110.2 . . ?
C104 C103 H10F 110.2 . . ?
O101 C103 H10F 110.2 . . ?
H10E C103 H10F 108.5 . . ?
O102 C104 C103 113.6(10) . . ?
O102 C104 H10G 108.8 . . ?
C103 C104 H10G 108.8 . . ?
O102 C104 H10H 108.8 . . ?
C103 C104 H10H 108.8 . . ?
H10G C104 H10H 107.7 . . ?
O102 C105 C106 110.5(8) . . ?
O102 C105 H10I 109.6 . . ?
C106 C105 H10I 109.6 . . ?
O102 C105 H10J 109.6 . . ?
C106 C105 H10J 109.6 . . ?
H10I C105 H10J 108.1 . . ?
C105 C106 N102 112.2(9) . . ?
C105 C106 H10K 109.2 . . ?
N102 C106 H10K 109.2 . . ?
C105 C106 H10L 109.2 . . ?
N102 C106 H10L 109.2 . . ?
H10K C106 H10L 107.9 . . ?
N101 C107 C108 112.7(7) . . ?
N101 C107 H10M 109.1 . . ?
C108 C107 H10M 109.1 . . ?
N101 C107 H10N 109.1 . . ?
C108 C107 H10N 109.1 . . ?
H10M C107 H10N 107.8 . . ?
O103 C108 C107 107.0(6) . . ?
O103 C108 H10O 110.3 . . ?
C107 C108 H10O 110.3 . . ?
O103 C108 H10P 110.3 . . ?
C107 C108 H10P 110.3 . . ?
H10O C108 H10P 108.6 . . ?
O103 C109 C110 107.4(6) . . ?
O103 C109 H10Q 110.2 . . ?
C110 C109 H10Q 110.2 . . ?
O103 C109 H10R 110.2 . . ?
C110 C109 H10R 110.2 . . ?
H10Q C109 H10R 108.5 . . ?
O104 C110 C109 107.2(6) . . ?
O104 C110 H11A 110.3 . . ?
C109 C110 H11A 110.3 . . ?
O104 C110 H11B 110.3 . . ?
C109 C110 H11B 110.3 . . ?
H11A C110 H11B 108.5 . . ?
O104 C111 C112 107.7(7) . . ?
O104 C111 H11C 110.2 . . ?
C112 C111 H11C 110.2 . . ?
O104 C111 H11D 110.2 . . ?
C112 C111 H11D 110.2 . . ?
H11C C111 H11D 108.5 . . ?
N102 C112 C111 116.2(8) . . ?
N102 C112 H11E 108.2 . . ?
C111 C112 H11E 108.2 . . ?
N102 C112 H11F 108.2 . . ?
C111 C112 H11F 108.2 . . ?
H11E C112 H11F 107.4 . . ?
N101 C113 C114 112.8(7) . . ?
N101 C113 H11G 109.0 . . ?
C114 C113 H11G 109.0 . . ?
N101 C113 H11H 109.0 . . ?
C114 C113 H11H 109.0 . . ?
H11G C113 H11H 107.8 . . ?
O105 C114 C113 107.2(7) . . ?
O105 C114 H11I 110.3 . . ?
C113 C114 H11I 110.3 . . ?
O105 C114 H11J 110.3 . . ?
C113 C114 H11J 110.3 . . ?
H11I C114 H11J 108.5 . . ?
O105 C115 C116 108.2(7) . . ?
O105 C115 H11K 110.1 . . ?
C116 C115 H11K 110.1 . . ?
O105 C115 H11L 110.1 . . ?
C116 C115 H11L 110.1 . . ?
H11K C115 H11L 108.4 . . ?
O106 C116 C115 107.4(6) . . ?
O106 C116 H11M 110.2 . . ?
C115 C116 H11M 110.2 . . ?
O106 C116 H11N 110.2 . . ?
C115 C116 H11N 110.2 . . ?
H11M C116 H11N 108.5 . . ?
O106 C117 C118 106.0(8) . . ?
O106 C117 H11O 110.5 . . ?
C118 C117 H11O 110.5 . . ?
O106 C117 H11P 110.5 . . ?
C118 C117 H11P 110.5 . . ?
H11O C117 H11P 108.7 . . ?
N102 C118 C117 111.5(8) . . ?
N102 C118 H11Q 109.3 . . ?
C117 C118 H11Q 109.3 . . ?
N102 C118 H11R 109.3 . . ?
C117 C118 H11R 109.3 . . ?
H11Q C118 H11R 108.0 . . ?
O22 Sm2 O21 133.7(2) . . ?
O22 Sm2 O202 142.40(19) . . ?
O21 Sm2 O202 69.22(19) . . ?
O22 Sm2 O206 70.6(2) . . ?
O21 Sm2 O206 143.5(2) . . ?
O202 Sm2 O206 76.8(2) . . ?
O22 Sm2 O203 70.42(19) . . ?
O21 Sm2 O203 71.46(19) . . ?
O202 Sm2 O203 140.68(16) . . ?
O206 Sm2 O203 140.9(2) . . ?
O22 Sm2 O201 147.0(2) . . ?
O21 Sm2 O201 69.2(2) . . ?
O202 Sm2 O201 59.87(19) . . ?
O206 Sm2 O201 105.0(2) . . ?
O203 Sm2 O201 105.60(19) . . ?
O22 Sm2 O205 71.3(2) . . ?
O21 Sm2 O205 144.3(2) . . ?
O202 Sm2 O205 107.4(2) . . ?
O206 Sm2 O205 59.2(2) . . ?
O203 Sm2 O205 104.34(19) . . ?
O201 Sm2 O205 78.5(2) . . ?
O22 Sm2 O204 70.08(19) . . ?
O21 Sm2 O204 68.8(2) . . ?
O202 Sm2 O204 104.17(18) . . ?
O206 Sm2 O204 108.4(2) . . ?
O203 Sm2 O204 60.39(17) . . ?
O201 Sm2 O204 138.00(19) . . ?
O205 Sm2 O204 141.32(19) . . ?
O22 Sm2 N202 86.4(2) . . ?
O21 Sm2 N202 91.9(2) . . ?
O202 Sm2 N202 60.41(19) . . ?
O206 Sm2 N202 58.9(2) . . ?
O203 Sm2 N202 121.48(19) . . ?
O201 Sm2 N202 120.2(2) . . ?
O205 Sm2 N202 118.0(2) . . ?
O204 Sm2 N202 61.27(19) . . ?
O22 Sm2 N201 92.8(2) . . ?
O21 Sm2 N201 90.9(2) . . ?
O202 Sm2 N201 119.3(2) . . ?
O206 Sm2 N201 117.9(2) . . ?
O203 Sm2 N201 61.06(19) . . ?
O201 Sm2 N201 59.4(2) . . ?
O205 Sm2 N201 58.7(2) . . ?
O204 Sm2 N201 121.40(19) . . ?
N202 Sm2 N201 176.7(2) . . ?
O21 C21 P21 179.0(8) . . ?
C21 O21 Sm2 139.6(5) . . ?
O22 C22 P22 179.5(8) . . ?
C22 O22 Sm2 143.9(6) . . ?
C207 N201 C201 110.3(8) . . ?
C207 N201 C213 107.7(8) . . ?
C201 N201 C213 109.4(7) . . ?
C207 N201 Sm2 108.4(5) . . ?
C201 N201 Sm2 107.6(5) . . ?
C213 N201 Sm2 113.4(5) . . ?
C218 N202 C212 109.5(8) . . ?
C218 N202 C206 110.7(7) . . ?
C212 N202 C206 108.6(7) . . ?
C218 N202 Sm2 106.9(5) . . ?
C212 N202 Sm2 109.7(5) . . ?
C206 N202 Sm2 111.5(5) . . ?
C202 O201 C203 113.9(7) . . ?
C202 O201 Sm2 123.9(5) . . ?
C203 O201 Sm2 115.9(5) . . ?
C205 O202 C204 111.1(7) . . ?
C205 O202 Sm2 115.3(5) . . ?
C204 O202 Sm2 119.3(5) . . ?
C209 O203 C208 111.8(6) . . ?
C209 O203 Sm2 116.9(4) . . ?
C208 O203 Sm2 117.9(5) . . ?
C211 O204 C210 111.6(7) . . ?
C211 O204 Sm2 116.4(5) . . ?
C210 O204 Sm2 114.3(4) . . ?
C215 O205 C214 112.3(7) . . ?
C215 O205 Sm2 118.3(5) . . ?
C214 O205 Sm2 114.0(5) . . ?
C217 O206 C216 113.8(8) . . ?
C217 O206 Sm2 127.0(5) . . ?
C216 O206 Sm2 117.6(7) . . ?
N201 C201 C202 112.0(8) . . ?
N201 C201 H20A 109.2 . . ?
C202 C201 H20A 109.2 . . ?
N201 C201 H20B 109.2 . . ?
C202 C201 H20B 109.2 . . ?
H20A C201 H20B 107.9 . . ?
O201 C202 C201 108.4(7) . . ?
O201 C202 H20C 110.0 . . ?
C201 C202 H20C 110.0 . . ?
O201 C202 H20D 110.0 . . ?
C201 C202 H20D 110.0 . . ?
H20C C202 H20D 108.4 . . ?
O201 C203 C204 108.2(8) . . ?
O201 C203 H20E 110.1 . . ?
C204 C203 H20E 110.1 . . ?
O201 C203 H20F 110.1 . . ?
C204 C203 H20F 110.1 . . ?
H20E C203 H20F 108.4 . . ?
O202 C204 C203 107.2(8) . . ?
O202 C204 H20G 110.3 . . ?
C203 C204 H20G 110.3 . . ?
O202 C204 H20H 110.3 . . ?
C203 C204 H20H 110.3 . . ?
H20G C204 H20H 108.5 . . ?
O202 C205 C206 108.2(6) . . ?
O202 C205 H20I 110.1 . . ?
C206 C205 H20I 110.1 . . ?
O202 C205 H20J 110.1 . . ?
C206 C205 H20J 110.1 . . ?
H20I C205 H20J 108.4 . . ?
N202 C206 C205 111.9(7) . . ?
N202 C206 H20K 109.2 . . ?
C205 C206 H20K 109.2 . . ?
N202 C206 H20L 109.2 . . ?
C205 C206 H20L 109.2 . . ?
H20K C206 H20L 107.9 . . ?
N201 C207 C208 114.5(7) . . ?
N201 C207 H20M 108.6 . . ?
C208 C207 H20M 108.6 . . ?
N201 C207 H20N 108.6 . . ?
C208 C207 H20N 108.6 . . ?
H20M C207 H20N 107.6 . . ?
O203 C208 C207 107.4(7) . . ?
O203 C208 H20O 110.2 . . ?
C207 C208 H20O 110.2 . . ?
O203 C208 H20P 110.2 . . ?
C207 C208 H20P 110.2 . . ?
H20O C208 H20P 108.5 . . ?
O203 C209 C210 107.8(6) . . ?
O203 C209 H20Q 110.1 . . ?
C210 C209 H20Q 110.1 . . ?
O203 C209 H20R 110.1 . . ?
C210 C209 H20R 110.1 . . ?
H20Q C209 H20R 108.5 . . ?
O204 C210 C209 107.9(7) . . ?
O204 C210 H21A 110.1 . . ?
C209 C210 H21A 110.1 . . ?
O204 C210 H21B 110.1 . . ?
C209 C210 H21B 110.1 . . ?
H21A C210 H21B 108.4 . . ?
O204 C211 C212 107.9(7) . . ?
O204 C211 H21C 110.1 . . ?
C212 C211 H21C 110.1 . . ?
O204 C211 H21D 110.1 . . ?
C212 C211 H21D 110.1 . . ?
H21C C211 H21D 108.4 . . ?
N202 C212 C211 113.8(7) . . ?
N202 C212 H21E 108.8 . . ?
C211 C212 H21E 108.8 . . ?
N202 C212 H21F 108.8 . . ?
C211 C212 H21F 108.8 . . ?
H21E C212 H21F 107.7 . . ?
N201 C213 C214 110.7(7) . . ?
N201 C213 H21G 109.5 . . ?
C214 C213 H21G 109.5 . . ?
N201 C213 H21H 109.5 . . ?
C214 C213 H21H 109.5 . . ?
H21G C213 H21H 108.1 . . ?
O205 C214 C213 106.6(8) . . ?
O205 C214 H21I 110.4 . . ?
C213 C214 H21I 110.4 . . ?
O205 C214 H21J 110.4 . . ?
C213 C214 H21J 110.4 . . ?
H21I C214 H21J 108.6 . . ?
O205 C215 C216 108.8(9) . . ?
O205 C215 H21K 109.9 . . ?
C216 C215 H21K 109.9 . . ?
O205 C215 H21L 109.9 . . ?
C216 C215 H21L 109.9 . . ?
H21K C215 H21L 108.3 . . ?
O206 C216 C215 106.6(9) . . ?
O206 C216 H21M 110.4 . . ?
C215 C216 H21M 110.4 . . ?
O206 C216 H21N 110.4 . . ?
C215 C216 H21N 110.4 . . ?
H21M C216 H21N 108.6 . . ?
O206 C217 C218 108.1(7) . . ?
O206 C217 H21O 110.1 . . ?
C218 C217 H21O 110.1 . . ?
O206 C217 H21P 110.1 . . ?
C218 C217 H21P 110.1 . . ?
H21O C217 H21P 108.4 . . ?
N202 C218 C217 113.0(8) . . ?
N202 C218 H21Q 109.0 . . ?
C217 C218 H21Q 109.0 . . ?
N202 C218 H21R 109.0 . . ?
C217 C218 H21R 109.0 . . ?
H21Q C218 H21R 107.8 . . ?

_refine_diff_density_max         1.553
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_SB594
_database_code_depnum_ccdc_archive 'CCDC 1857892'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 Sm(18-crown-6)(OCP){CH[N(Dipp)]2}
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H59 N2 O7 P Sm'
_chemical_formula_sum            'C38 H59 N2 O7 P Sm'
_chemical_formula_weight         837.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 '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                   11.151(2)
_cell_length_b                   27.883(6)
_cell_length_c                   13.270(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.00(3)
_cell_angle_gamma                90
_cell_volume                     4110.5(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      3.6630
_cell_measurement_theta_max      76.0420

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    11.464
_shelx_estimated_absorpt_T_min   0.148
_shelx_estimated_absorpt_T_max   0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            23470
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.700
_diffrn_reflns_theta_max         76.244
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8501
_reflns_number_gt                7533
_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       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0464P)²+1.6699P] 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         8501
_refine_ls_number_parameters     450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Sm1 Sm 0.73531(2) 0.40213(2) 0.76318(2) 0.01995(7) Uani 1 1 d . . . . .
P1 P 0.51038(10) 0.55643(4) 0.75759(8) 0.0403(2) Uani 1 1 d . . . . .
C1 C 0.5325(3) 0.50054(15) 0.7719(3) 0.0317(8) Uani 1 1 d . . . . .
O1 O 0.5495(2) 0.45749(11) 0.7803(2) 0.0406(7) Uani 1 1 d . . . . .
N1 N 0.8662(2) 0.33911(10) 0.6723(2) 0.0206(5) Uani 1 1 d . . . . .
N2 N 0.9614(2) 0.37547(10) 0.8123(2) 0.0204(5) Uani 1 1 d . . . . .
C2 C 0.9625(3) 0.34497(11) 0.7371(3) 0.0213(6) Uani 1 1 d . . . . .
H2 H 1.0332 0.3269 0.7289 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8601(3) 0.29954(12) 0.6053(3) 0.0240(6) Uani 1 1 d . . . . .
C4 C 0.8627(3) 0.25160(13) 0.6406(3) 0.0263(7) Uani 1 1 d . . . . .
C5 C 0.8465(3) 0.21450(14) 0.5697(3) 0.0335(8) Uani 1 1 d . . . . .
H5 H 0.8515 0.1822 0.5927 0.040 Uiso 1 1 calc R U . . .
C6 C 0.8237(3) 0.22329(15) 0.4680(3) 0.0370(9) Uani 1 1 d . . . . .
H6 H 0.8091 0.1975 0.4218 0.044 Uiso 1 1 calc R U . . .
C7 C 0.8222(3) 0.27035(15) 0.4335(3) 0.0340(8) Uani 1 1 d . . . . .
H7 H 0.8072 0.2765 0.3631 0.041 Uiso 1 1 calc R U . . .
C8 C 0.8423(3) 0.30875(13) 0.4999(3) 0.0265(7) Uani 1 1 d . . . . .
C9 C 0.8805(3) 0.23870(13) 0.7518(3) 0.0320(8) Uani 1 1 d . . . . .
H9 H 0.8784 0.2691 0.7916 0.038 Uiso 1 1 calc R U . . .
C10 C 0.7812(4) 0.20576(17) 0.7847(3) 0.0454(10) Uani 1 1 d . . . . .
H10A H 0.7024 0.2200 0.7648 0.068 Uiso 1 1 calc R U . . .
H10B H 0.7909 0.2018 0.8584 0.068 Uiso 1 1 calc R U . . .
H10C H 0.7869 0.1744 0.7521 0.068 Uiso 1 1 calc R U . . .
C11 C 1.0041(4) 0.21501(17) 0.7778(4) 0.0496(11) Uani 1 1 d . . . . .
H11A H 1.0080 0.1848 0.7405 0.074 Uiso 1 1 calc R U . . .
H11B H 1.0152 0.2085 0.8506 0.074 Uiso 1 1 calc R U . . .
H11C H 1.0678 0.2366 0.7589 0.074 Uiso 1 1 calc R U . . .
C12 C 0.8519(3) 0.35966(15) 0.4615(3) 0.0323(8) Uani 1 1 d . . . . .
H12 H 0.8223 0.3816 0.5136 0.039 Uiso 1 1 calc R U . . .
C13 C 0.7787(4) 0.36992(18) 0.3618(3) 0.0444(10) Uani 1 1 d . . . . .
H13A H 0.8128 0.3522 0.3073 0.067 Uiso 1 1 calc R U . . .
H13B H 0.7810 0.4044 0.3474 0.067 Uiso 1 1 calc R U . . .
H13C H 0.6952 0.3599 0.3664 0.067 Uiso 1 1 calc R U . . .
C14 C 0.9844(4) 0.37158(19) 0.4523(4) 0.0494(11) Uani 1 1 d . . . . .
H14A H 1.0302 0.3671 0.5181 0.074 Uiso 1 1 calc R U . . .
H14B H 0.9915 0.4050 0.4306 0.074 Uiso 1 1 calc R U . . .
H14C H 1.0164 0.3503 0.4024 0.074 Uiso 1 1 calc R U . . .
C15 C 1.0709(3) 0.38641(11) 0.8692(2) 0.0198(6) Uani 1 1 d . . . . .
C20 C 1.1673(3) 0.40986(12) 0.8258(3) 0.0227(6) Uani 1 1 d . . . . .
C19 C 1.2720(3) 0.42095(13) 0.8870(3) 0.0274(7) Uani 1 1 d . . . . .
H19 H 1.3376 0.4355 0.8576 0.033 Uiso 1 1 calc R U . . .
C18 C 1.2820(3) 0.41116(12) 0.9896(3) 0.0279(7) Uani 1 1 d . . . . .
H18 H 1.3535 0.4193 1.0302 0.033 Uiso 1 1 calc R U . . .
C17 C 1.1868(3) 0.38939(12) 1.0328(3) 0.0262(7) Uani 1 1 d . . . . .
H17 H 1.1930 0.3835 1.1035 0.031 Uiso 1 1 calc R U . . .
C16 C 1.0825(3) 0.37606(12) 0.9744(2) 0.0225(6) Uani 1 1 d . . . . .
C24 C 1.1573(3) 0.42559(13) 0.7158(3) 0.0261(7) Uani 1 1 d . . . . .
H24 H 1.0736 0.4184 0.6863 0.031 Uiso 1 1 calc R U . . .
C25 C 1.1781(4) 0.47982(15) 0.7062(3) 0.0364(8) Uani 1 1 d . . . . .
H25A H 1.1284 0.4970 0.7517 0.055 Uiso 1 1 calc R U . . .
H25B H 1.1560 0.4899 0.6363 0.055 Uiso 1 1 calc R U . . .
H25C H 1.2632 0.4871 0.7245 0.055 Uiso 1 1 calc R U . . .
C26 C 1.2446(4) 0.39771(17) 0.6548(3) 0.0396(9) Uani 1 1 d . . . . .
H26A H 1.3274 0.4035 0.6833 0.059 Uiso 1 1 calc R U . . .
H26B H 1.2356 0.4085 0.5842 0.059 Uiso 1 1 calc R U . . .
H26C H 1.2266 0.3634 0.6578 0.059 Uiso 1 1 calc R U . . .
C21 C 0.9832(3) 0.34792(13) 1.0193(3) 0.0269(7) Uani 1 1 d . . . . .
H21 H 0.9052 0.3568 0.9808 0.032 Uiso 1 1 calc R U . . .
C22 C 0.9712(4) 0.35839(19) 1.1314(3) 0.0444(10) Uani 1 1 d . . . . .
H22A H 1.0446 0.3481 1.1716 0.067 Uiso 1 1 calc R U . . .
H22B H 0.9020 0.3409 1.1535 0.067 Uiso 1 1 calc R U . . .
H22C H 0.9594 0.3929 1.1407 0.067 Uiso 1 1 calc R U . . .
C23 C 1.0033(4) 0.29408(14) 1.0035(3) 0.0377(8) Uani 1 1 d . . . . .
H23A H 1.0141 0.2880 0.9321 0.057 Uiso 1 1 calc R U . . .
H23B H 0.9332 0.2762 1.0229 0.057 Uiso 1 1 calc R U . . .
H23C H 1.0753 0.2837 1.0454 0.057 Uiso 1 1 calc R U . . .
O101 O 0.6362(2) 0.31746(11) 0.8257(3) 0.0409(7) Uani 1 1 d . . . . .
O102 O 0.6927(2) 0.39156(11) 0.9589(2) 0.0355(6) Uani 1 1 d . . . . .
O103 O 0.7969(2) 0.47261(10) 0.8914(2) 0.0318(5) Uani 1 1 d . . . . .
O104 O 0.8633(2) 0.47757(9) 0.6955(2) 0.0332(6) Uani 1 1 d . . . . .
O105 O 0.6721(2) 0.43900(10) 0.57736(19) 0.0325(6) Uani 1 1 d . . . . .
O106 O 0.5476(2) 0.36300(11) 0.6487(2) 0.0342(6) Uani 1 1 d . . . . .
C101 C 0.6393(4) 0.31108(17) 0.9327(4) 0.0489(12) Uani 1 1 d . . . . .
H10D H 0.7210 0.3009 0.9595 0.059 Uiso 1 1 calc R U . . .
H10E H 0.5819 0.2855 0.9481 0.059 Uiso 1 1 calc R U . . .
C102 C 0.6067(4) 0.35704(19) 0.9835(3) 0.0468(11) Uani 1 1 d . . . . .
H10F H 0.5245 0.3674 0.9585 0.056 Uiso 1 1 calc R U . . .
H10G H 0.6096 0.3526 1.0577 0.056 Uiso 1 1 calc R U . . .
C103 C 0.6883(4) 0.43579(18) 1.0136(3) 0.0468(11) Uani 1 1 d . . . . .
H10H H 0.6848 0.4294 1.0867 0.056 Uiso 1 1 calc R U . . .
H10I H 0.6161 0.4544 0.9889 0.056 Uiso 1 1 calc R U . . .
C104 C 0.7993(4) 0.46305(16) 0.9966(3) 0.0413(10) Uani 1 1 d . . . . .
H10J H 0.8018 0.4935 1.0353 0.050 Uiso 1 1 calc R U . . .
H10K H 0.8716 0.4440 1.0193 0.050 Uiso 1 1 calc R U . . .
C105 C 0.8970(3) 0.50080(14) 0.8663(3) 0.0374(9) Uani 1 1 d . . . . .
H10L H 0.9711 0.4811 0.8708 0.045 Uiso 1 1 calc R U . . .
H10M H 0.9097 0.5281 0.9138 0.045 Uiso 1 1 calc R U . . .
C106 C 0.8696(4) 0.51876(14) 0.7609(4) 0.0378(9) Uani 1 1 d . . . . .
H10N H 0.7920 0.5362 0.7549 0.045 Uiso 1 1 calc R U . . .
H10O H 0.9337 0.5409 0.7425 0.045 Uiso 1 1 calc R U . . .
C107 C 0.8400(4) 0.48925(15) 0.5905(3) 0.0392(9) Uani 1 1 d . . . . .
H10P H 0.8837 0.4665 0.5496 0.047 Uiso 1 1 calc R U . . .
H10Q H 0.8703 0.5219 0.5784 0.047 Uiso 1 1 calc R U . . .
C108 C 0.7083(4) 0.48698(16) 0.5579(3) 0.0381(9) Uani 1 1 d . . . . .
H10R H 0.6632 0.5101 0.5968 0.046 Uiso 1 1 calc R U . . .
H10S H 0.6934 0.4946 0.4850 0.046 Uiso 1 1 calc R U . . .
C109 C 0.5510(3) 0.42921(19) 0.5381(3) 0.0422(10) Uani 1 1 d . . . . .
H10T H 0.5383 0.4396 0.4667 0.051 Uiso 1 1 calc R U . . .
H10U H 0.4937 0.4467 0.5777 0.051 Uiso 1 1 calc R U . . .
C110 C 0.5316(4) 0.3769(2) 0.5457(3) 0.0461(11) Uani 1 1 d . . . . .
H11D H 0.4492 0.3687 0.5172 0.055 Uiso 1 1 calc R U . . .
H11E H 0.5896 0.3596 0.5065 0.055 Uiso 1 1 calc R U . . .
C111 C 0.5308(4) 0.31310(17) 0.6641(4) 0.0496(12) Uani 1 1 d . . . . .
H11F H 0.5989 0.2949 0.6400 0.059 Uiso 1 1 calc R U . . .
H11G H 0.4557 0.3022 0.6255 0.059 Uiso 1 1 calc R U . . .
C112 C 0.5236(4) 0.30434(17) 0.7743(4) 0.0495(11) Uani 1 1 d . . . . .
H11H H 0.4581 0.3238 0.7993 0.059 Uiso 1 1 calc R U . . .
H11I H 0.5065 0.2701 0.7863 0.059 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
Sm1 O1 2.610(3) . ?
Sm1 N1 2.642(3) . ?
Sm1 O103 2.651(3) . ?
Sm1 N2 2.655(3) . ?
Sm1 O102 2.697(3) . ?
Sm1 O106 2.706(3) . ?
Sm1 O105 2.708(3) . ?
Sm1 O104 2.737(3) . ?
Sm1 O101 2.765(3) . ?
P1 C1 1.586(4) . ?
C1 O1 1.219(5) . ?
N1 C2 1.326(4) . ?
N1 C3 1.415(4) . ?
N2 C2 1.312(4) . ?
N2 C15 1.411(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(5) . ?
C3 C8 1.418(5) . ?
C4 C5 1.399(5) . ?
C4 C9 1.515(5) . ?
C5 C6 1.374(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(5) . ?
C7 H7 0.9500 . ?
C8 C12 1.515(5) . ?
C9 C10 1.531(6) . ?
C9 C11 1.541(6) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.520(6) . ?
C12 C14 1.529(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.420(5) . ?
C15 C20 1.423(4) . ?
C20 C19 1.397(5) . ?
C20 C24 1.520(5) . ?
C19 C18 1.383(5) . ?
C19 H19 0.9500 . ?
C18 C17 1.390(5) . ?
C18 H18 0.9500 . ?
C17 C16 1.391(5) . ?
C17 H17 0.9500 . ?
C16 C21 1.521(5) . ?
C24 C26 1.531(5) . ?
C24 C25 1.537(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21 C22 1.533(5) . ?
C21 C23 1.535(5) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O101 C112 1.423(5) . ?
O101 C101 1.429(6) . ?
O102 C102 1.417(5) . ?
O102 C103 1.434(5) . ?
O103 C104 1.419(5) . ?
O103 C105 1.429(5) . ?
O104 C107 1.432(5) . ?
O104 C106 1.438(5) . ?
O105 C108 1.428(5) . ?
O105 C109 1.430(5) . ?
O106 C110 1.417(5) . ?
O106 C111 1.421(5) . ?
C101 C102 1.507(7) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 C104 1.486(7) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
C105 C106 1.492(6) . ?
C105 H10L 0.9900 . ?
C105 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C106 H10O 0.9900 . ?
C107 C108 1.496(6) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
C108 H10S 0.9900 . ?
C109 C110 1.478(8) . ?
C109 H10T 0.9900 . ?
C109 H10U 0.9900 . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C111 C112 1.492(7) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C112 H11I 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
O1 Sm1 N1 155.20(9) . . ?
O1 Sm1 O103 70.65(9) . . ?
N1 Sm1 O103 131.57(8) . . ?
O1 Sm1 N2 152.68(9) . . ?
N1 Sm1 N2 51.32(8) . . ?
O103 Sm1 N2 82.10(8) . . ?
O1 Sm1 O102 76.87(9) . . ?
N1 Sm1 O102 121.17(9) . . ?
O103 Sm1 O102 61.32(9) . . ?
N2 Sm1 O102 88.63(9) . . ?
O1 Sm1 O106 72.93(9) . . ?
N1 Sm1 O106 84.64(8) . . ?
O103 Sm1 O106 143.49(8) . . ?
N2 Sm1 O106 134.14(9) . . ?
O102 Sm1 O106 107.72(9) . . ?
O1 Sm1 O105 73.09(9) . . ?
N1 Sm1 O105 86.97(8) . . ?
O103 Sm1 O105 109.61(9) . . ?
N2 Sm1 O105 119.74(8) . . ?
O102 Sm1 O105 149.87(8) . . ?
O106 Sm1 O105 60.95(9) . . ?
O1 Sm1 O104 90.84(9) . . ?
N1 Sm1 O104 92.10(8) . . ?
O103 Sm1 O104 61.81(9) . . ?
N2 Sm1 O104 77.55(8) . . ?
O102 Sm1 O104 122.72(9) . . ?
O106 Sm1 O104 121.70(9) . . ?
O105 Sm1 O104 60.74(9) . . ?
O1 Sm1 O101 97.91(9) . . ?
N1 Sm1 O101 79.65(8) . . ?
O103 Sm1 O101 121.90(9) . . ?
N2 Sm1 O101 94.78(8) . . ?
O102 Sm1 O101 60.61(10) . . ?
O106 Sm1 O101 60.95(10) . . ?
O105 Sm1 O101 121.21(9) . . ?
O104 Sm1 O101 171.21(8) . . ?
O1 C1 P1 178.4(3) . . ?
C1 O1 Sm1 133.9(3) . . ?
C2 N1 C3 119.7(3) . . ?
C2 N1 Sm1 94.06(19) . . ?
C3 N1 Sm1 143.8(2) . . ?
C2 N2 C15 118.8(3) . . ?
C2 N2 Sm1 93.80(19) . . ?
C15 N2 Sm1 146.0(2) . . ?
N2 C2 N1 120.8(3) . . ?
N2 C2 H2 119.6 . . ?
N1 C2 H2 119.6 . . ?
N1 C3 C4 122.0(3) . . ?
N1 C3 C8 118.3(3) . . ?
C4 C3 C8 119.6(3) . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 C9 118.5(3) . . ?
C3 C4 C9 122.9(3) . . ?
C6 C5 C4 122.0(4) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C8 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C3 119.1(4) . . ?
C7 C8 C12 121.3(3) . . ?
C3 C8 C12 119.6(3) . . ?
C4 C9 C10 112.6(3) . . ?
C4 C9 C11 111.0(3) . . ?
C10 C9 C11 109.5(4) . . ?
C4 C9 H9 107.8 . . ?
C10 C9 H9 107.8 . . ?
C11 C9 H9 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C13 114.9(3) . . ?
C8 C12 C14 109.1(3) . . ?
C13 C12 C14 109.8(3) . . ?
C8 C12 H12 107.6 . . ?
C13 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 118.9(3) . . ?
N2 C15 C20 122.1(3) . . ?
C16 C15 C20 118.9(3) . . ?
C19 C20 C15 119.3(3) . . ?
C19 C20 C24 118.9(3) . . ?
C15 C20 C24 121.8(3) . . ?
C18 C19 C20 121.3(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 C21 121.4(3) . . ?
C15 C16 C21 118.9(3) . . ?
C20 C24 C26 111.4(3) . . ?
C20 C24 C25 111.4(3) . . ?
C26 C24 C25 110.4(3) . . ?
C20 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C21 C22 114.2(3) . . ?
C16 C21 C23 109.3(3) . . ?
C22 C21 C23 110.2(3) . . ?
C16 C21 H21 107.6 . . ?
C22 C21 H21 107.6 . . ?
C23 C21 H21 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C112 O101 C101 112.9(3) . . ?
C112 O101 Sm1 115.8(3) . . ?
C101 O101 Sm1 115.4(3) . . ?
C102 O102 C103 114.4(3) . . ?
C102 O102 Sm1 118.4(3) . . ?
C103 O102 Sm1 114.2(2) . . ?
C104 O103 C105 112.6(3) . . ?
C104 O103 Sm1 118.3(2) . . ?
C105 O103 Sm1 115.0(2) . . ?
C107 O104 C106 113.6(3) . . ?
C107 O104 Sm1 116.0(2) . . ?
C106 O104 Sm1 114.5(2) . . ?
C108 O105 C109 112.7(3) . . ?
C108 O105 Sm1 117.7(2) . . ?
C109 O105 Sm1 114.9(2) . . ?
C110 O106 C111 113.6(4) . . ?
C110 O106 Sm1 117.2(2) . . ?
C111 O106 Sm1 114.8(3) . . ?
O101 C101 C102 110.6(4) . . ?
O101 C101 H10D 109.5 . . ?
C102 C101 H10D 109.5 . . ?
O101 C101 H10E 109.5 . . ?
C102 C101 H10E 109.5 . . ?
H10D C101 H10E 108.1 . . ?
O102 C102 C101 106.3(3) . . ?
O102 C102 H10F 110.5 . . ?
C101 C102 H10F 110.5 . . ?
O102 C102 H10G 110.5 . . ?
C101 C102 H10G 110.5 . . ?
H10F C102 H10G 108.7 . . ?
O102 C103 C104 107.3(3) . . ?
O102 C103 H10H 110.3 . . ?
C104 C103 H10H 110.3 . . ?
O102 C103 H10I 110.3 . . ?
C104 C103 H10I 110.3 . . ?
H10H C103 H10I 108.5 . . ?
O103 C104 C103 107.5(3) . . ?
O103 C104 H10J 110.2 . . ?
C103 C104 H10J 110.2 . . ?
O103 C104 H10K 110.2 . . ?
C103 C104 H10K 110.2 . . ?
H10J C104 H10K 108.5 . . ?
O103 C105 C106 107.6(3) . . ?
O103 C105 H10L 110.2 . . ?
C106 C105 H10L 110.2 . . ?
O103 C105 H10M 110.2 . . ?
C106 C105 H10M 110.2 . . ?
H10L C105 H10M 108.5 . . ?
O104 C106 C105 107.0(3) . . ?
O104 C106 H10N 110.3 . . ?
C105 C106 H10N 110.3 . . ?
O104 C106 H10O 110.3 . . ?
C105 C106 H10O 110.3 . . ?
H10N C106 H10O 108.6 . . ?
O104 C107 C108 111.2(3) . . ?
O104 C107 H10P 109.4 . . ?
C108 C107 H10P 109.4 . . ?
O104 C107 H10Q 109.4 . . ?
C108 C107 H10Q 109.4 . . ?
H10P C107 H10Q 108.0 . . ?
O105 C108 C107 105.8(3) . . ?
O105 C108 H10R 110.6 . . ?
C107 C108 H10R 110.6 . . ?
O105 C108 H10S 110.6 . . ?
C107 C108 H10S 110.6 . . ?
H10R C108 H10S 108.7 . . ?
O105 C109 C110 107.6(4) . . ?
O105 C109 H10T 110.2 . . ?
C110 C109 H10T 110.2 . . ?
O105 C109 H10U 110.2 . . ?
C110 C109 H10U 110.2 . . ?
H10T C109 H10U 108.5 . . ?
O106 C110 C109 109.2(3) . . ?
O106 C110 H11D 109.8 . . ?
C109 C110 H11D 109.8 . . ?
O106 C110 H11E 109.8 . . ?
C109 C110 H11E 109.8 . . ?
H11D C110 H11E 108.3 . . ?
O106 C111 C112 108.7(4) . . ?
O106 C111 H11F 110.0 . . ?
C112 C111 H11F 110.0 . . ?
O106 C111 H11G 110.0 . . ?
C112 C111 H11G 110.0 . . ?
H11F C111 H11G 108.3 . . ?
O101 C112 C111 107.9(3) . . ?
O101 C112 H11H 110.1 . . ?
C111 C112 H11H 110.1 . . ?
O101 C112 H11I 110.1 . . ?
C111 C112 H11I 110.1 . . ?
H11H C112 H11I 108.4 . . ?

_refine_diff_density_max         0.699
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.093

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_SB594B
_database_code_depnum_ccdc_archive 'CCDC 1857893'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 [Na(18-crown-6)(THF)2][Sm(OCP)2{CH[N(Dipp)]2}2(THF)]*0.65THF*0.35hex
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C56 H78 N4 O3 P2 Sm, C20 H40 Na O8, 0.35(C6 H14), 0.65(C4 H8 O)'
_chemical_formula_sum            'C80.70 H128.10 N4 Na O11.65 P2 Sm'
_chemical_formula_weight         1576.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 '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/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                   16.674(3)
_cell_length_b                   24.610(5)
_cell_length_c                   20.762(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.84(3)
_cell_angle_gamma                90
_cell_volume                     8509(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17216
_cell_measurement_theta_min      3.5690
_cell_measurement_theta_max      76.1290

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             3346
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    6.040
_shelx_estimated_absorpt_T_min   0.378
_shelx_estimated_absorpt_T_max   0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            50089
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.592
_diffrn_reflns_theta_max         76.176
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17563
_reflns_number_gt                14545
_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       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0516P)²+1.6786P] 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         17563
_refine_ls_number_parameters     972
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.039
_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
Sm1 Sm 0.76266(2) 0.40110(2) 0.20919(2) 0.02370(5) Uani 1 1 d . . . . .
P1 P 1.04006(6) 0.32780(5) 0.25893(6) 0.0654(3) Uani 1 1 d . . . . .
C1 C 0.95048(18) 0.34181(13) 0.23728(15) 0.0377(6) Uani 1 1 d . . . . .
O1 O 0.88158(13) 0.35409(10) 0.22131(11) 0.0424(5) Uani 1 1 d . . . . .
P2 P 0.55629(9) 0.54719(6) 0.16402(6) 0.0862(5) Uani 1 1 d . . . . .
C2 C 0.6115(2) 0.49787(16) 0.18333(15) 0.0471(8) Uani 1 1 d . . . . .
O2 O 0.65571(13) 0.45900(10) 0.19744(11) 0.0417(5) Uani 1 1 d . . . . .
O3 O 0.84240(13) 0.48341(9) 0.20200(11) 0.0392(5) Uani 1 1 d . . . . .
N1 N 0.77815(13) 0.43008(9) 0.32449(10) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.71729(13) 0.34893(9) 0.30322(10) 0.0261(4) Uani 1 1 d . . . . .
N3 N 0.78815(14) 0.40473(9) 0.09177(11) 0.0288(4) Uani 1 1 d . . . . .
N4 N 0.69941(13) 0.34192(10) 0.12592(10) 0.0278(4) Uani 1 1 d . . . . .
C3 C 0.74399(16) 0.38534(11) 0.34504(12) 0.0274(5) Uani 1 1 d . . . . .
H3 H 0.7388 0.3796 0.3899 0.033 Uiso 1 1 calc R U . . .
C4 C 0.80327(17) 0.47169(11) 0.36925(12) 0.0298(5) Uani 1 1 d . . . . .
C5 C 0.88519(18) 0.47501(12) 0.39064(13) 0.0340(6) Uani 1 1 d . . . . .
C6 C 0.9089(2) 0.51670(14) 0.43288(16) 0.0452(7) Uani 1 1 d . . . . .
H6 H 0.9635 0.5189 0.4481 0.054 Uiso 1 1 calc R U . . .
C7 C 0.8549(2) 0.55484(16) 0.45304(19) 0.0545(9) Uani 1 1 d . . . . .
H7 H 0.8723 0.5830 0.4817 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7749(2) 0.55168(15) 0.43098(18) 0.0502(8) Uani 1 1 d . . . . .
H8 H 0.7379 0.5779 0.4450 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7480(2) 0.51099(13) 0.38881(15) 0.0390(6) Uani 1 1 d . . . . .
C10 C 0.94525(18) 0.43308(13) 0.37032(14) 0.0365(6) Uani 1 1 d . . . . .
H10 H 0.9232 0.4157 0.3297 0.044 Uiso 1 1 calc R U . . .
C11 C 1.0275(2) 0.45718(16) 0.3567(2) 0.0523(8) Uani 1 1 d . . . . .
H11A H 1.0204 0.4878 0.3269 0.078 Uiso 1 1 calc R U . . .
H11B H 1.0608 0.4293 0.3375 0.078 Uiso 1 1 calc R U . . .
H11C H 1.0539 0.4698 0.3972 0.078 Uiso 1 1 calc R U . . .
C12 C 0.9555(2) 0.38884(14) 0.42138(17) 0.0458(7) Uani 1 1 d . . . . .
H12A H 0.9793 0.4045 0.4613 0.069 Uiso 1 1 calc R U . . .
H12B H 0.9909 0.3603 0.4060 0.069 Uiso 1 1 calc R U . . .
H12C H 0.9030 0.3732 0.4297 0.069 Uiso 1 1 calc R U . . .
C13 C 0.6606(2) 0.51088(14) 0.36438(17) 0.0437(7) Uani 1 1 d . . . . .
H13 H 0.6552 0.4850 0.3273 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6318(2) 0.56642(16) 0.3403(2) 0.0544(9) Uani 1 1 d . . . . .
H14A H 0.6321 0.5919 0.3766 0.082 Uiso 1 1 calc R U . . .
H14B H 0.5772 0.5633 0.3211 0.082 Uiso 1 1 calc R U . . .
H14C H 0.6677 0.5798 0.3078 0.082 Uiso 1 1 calc R U . . .
C15 C 0.6063(3) 0.4910(2) 0.4161(2) 0.0729(13) Uani 1 1 d . . . . .
H15A H 0.6191 0.4530 0.4266 0.109 Uiso 1 1 calc R U . . .
H15B H 0.5501 0.4937 0.4002 0.109 Uiso 1 1 calc R U . . .
H15C H 0.6147 0.5134 0.4549 0.109 Uiso 1 1 calc R U . . .
C16 C 0.68473(16) 0.29983(12) 0.32756(12) 0.0286(5) Uani 1 1 d . . . . .
C17 C 0.73197(17) 0.26262(12) 0.36322(13) 0.0323(6) Uani 1 1 d . . . . .
C18 C 0.6960(2) 0.21572(13) 0.38668(16) 0.0422(7) Uani 1 1 d . . . . .
H18 H 0.7279 0.1902 0.4108 0.051 Uiso 1 1 calc R U . . .
C19 C 0.6148(2) 0.20587(14) 0.37529(17) 0.0480(8) Uani 1 1 d . . . . .
H19 H 0.5908 0.1744 0.3926 0.058 Uiso 1 1 calc R U . . .
C20 C 0.5691(2) 0.24218(15) 0.33847(17) 0.0459(7) Uani 1 1 d . . . . .
H20 H 0.5136 0.2350 0.3301 0.055 Uiso 1 1 calc R U . . .
C21 C 0.60210(17) 0.28907(13) 0.31324(15) 0.0361(6) Uani 1 1 d . . . . .
C22 C 0.82207(18) 0.27024(13) 0.37661(15) 0.0377(6) Uani 1 1 d . . . . .
H22 H 0.8371 0.3068 0.3600 0.045 Uiso 1 1 calc R U . . .
C23 C 0.8703(2) 0.22773(18) 0.3420(3) 0.0673(12) Uani 1 1 d . . . . .
H23A H 0.8527 0.1914 0.3543 0.101 Uiso 1 1 calc R U . . .
H23B H 0.9275 0.2321 0.3541 0.101 Uiso 1 1 calc R U . . .
H23C H 0.8617 0.2323 0.2953 0.101 Uiso 1 1 calc R U . . .
C24 C 0.8429(3) 0.26903(18) 0.44941(19) 0.0629(11) Uani 1 1 d . . . . .
H24A H 0.8275 0.2338 0.4670 0.094 Uiso 1 1 calc R U . . .
H24B H 0.8137 0.2980 0.4705 0.094 Uiso 1 1 calc R U . . .
H24C H 0.9008 0.2745 0.4572 0.094 Uiso 1 1 calc R U . . .
C25 C 0.5514(2) 0.32898(15) 0.2740(2) 0.0510(9) Uani 1 1 d . . . . .
H25 H 0.5854 0.3434 0.2396 0.061 Uiso 1 1 calc R U . . .
C26 C 0.4774(2) 0.30340(19) 0.2404(2) 0.0650(11) Uani 1 1 d . . . . .
H26A H 0.4936 0.2717 0.2155 0.098 Uiso 1 1 calc R U . . .
H26B H 0.4512 0.3300 0.2112 0.098 Uiso 1 1 calc R U . . .
H26C H 0.4399 0.2920 0.2727 0.098 Uiso 1 1 calc R U . . .
C27 C 0.5274(3) 0.3772(2) 0.3145(3) 0.0795(15) Uani 1 1 d . . . . .
H27A H 0.4933 0.3648 0.3486 0.119 Uiso 1 1 calc R U . . .
H27B H 0.4977 0.4035 0.2870 0.119 Uiso 1 1 calc R U . . .
H27C H 0.5757 0.3946 0.3339 0.119 Uiso 1 1 calc R U . . .
C28 C 0.73708(16) 0.36519(11) 0.07842(12) 0.0276(5) Uani 1 1 d . . . . .
H28 H 0.7273 0.3534 0.0352 0.033 Uiso 1 1 calc R U . . .
C29 C 0.83206(17) 0.42810(12) 0.04153(12) 0.0310(5) Uani 1 1 d . . . . .
C30 C 0.90232(19) 0.40289(13) 0.02126(14) 0.0375(6) Uani 1 1 d . . . . .
C31 C 0.9445(2) 0.42748(16) -0.02759(17) 0.0476(8) Uani 1 1 d . . . . .
H31 H 0.9915 0.4107 -0.0422 0.057 Uiso 1 1 calc R U . . .
C32 C 0.9182(2) 0.47623(17) -0.05496(17) 0.0544(9) Uani 1 1 d . . . . .
H32 H 0.9469 0.4923 -0.0885 0.065 Uiso 1 1 calc R U . . .
C33 C 0.8511(2) 0.50106(15) -0.03377(16) 0.0479(8) Uani 1 1 d . . . . .
H33 H 0.8344 0.5347 -0.0523 0.057 Uiso 1 1 calc R U . . .
C34 C 0.8068(2) 0.47821(13) 0.01437(14) 0.0388(6) Uani 1 1 d . . . . .
C35 C 0.9344(2) 0.35048(15) 0.05123(15) 0.0456(8) Uani 1 1 d . . . . .
H35 H 0.9044 0.3437 0.0910 0.055 Uiso 1 1 calc R U . . .
C36 C 1.0240(2) 0.3542(2) 0.0718(2) 0.0694(12) Uani 1 1 d . . . . .
H36A H 1.0554 0.3586 0.0335 0.104 Uiso 1 1 calc R U . . .
H36B H 1.0406 0.3208 0.0945 0.104 Uiso 1 1 calc R U . . .
H36C H 1.0330 0.3854 0.1004 0.104 Uiso 1 1 calc R U . . .
C37 C 0.9184(3) 0.30237(16) 0.00597(19) 0.0586(10) Uani 1 1 d . . . . .
H37A H 0.8607 0.2996 -0.0048 0.088 Uiso 1 1 calc R U . . .
H37B H 0.9372 0.2688 0.0273 0.088 Uiso 1 1 calc R U . . .
H37C H 0.9472 0.3078 -0.0336 0.088 Uiso 1 1 calc R U . . .
C38 C 0.7322(2) 0.50645(14) 0.03502(16) 0.0464(8) Uani 1 1 d . . . . .
H38 H 0.7193 0.4916 0.0781 0.056 Uiso 1 1 calc R U . . .
C39 C 0.7416(3) 0.56837(16) 0.0421(2) 0.0698(13) Uani 1 1 d . . . . .
H39A H 0.7907 0.5765 0.0681 0.105 Uiso 1 1 calc R U . . .
H39B H 0.6951 0.5832 0.0632 0.105 Uiso 1 1 calc R U . . .
H39C H 0.7449 0.5848 -0.0007 0.105 Uiso 1 1 calc R U . . .
C40 C 0.6614(3) 0.4933(2) -0.0122(2) 0.0671(11) Uani 1 1 d . . . . .
H40A H 0.6716 0.5083 -0.0547 0.101 Uiso 1 1 calc R U . . .
H40B H 0.6122 0.5093 0.0035 0.101 Uiso 1 1 calc R U . . .
H40C H 0.6550 0.4538 -0.0155 0.101 Uiso 1 1 calc R U . . .
C41 C 0.63963(17) 0.30270(13) 0.10903(13) 0.0337(6) Uani 1 1 d . . . . .
C42 C 0.65272(19) 0.24871(13) 0.12855(15) 0.0386(6) Uani 1 1 d . . . . .
C43 C 0.5958(2) 0.20920(16) 0.1100(2) 0.0563(9) Uani 1 1 d . . . . .
H43 H 0.6044 0.1723 0.1218 0.068 Uiso 1 1 calc R U . . .
C44 C 0.5262(3) 0.22401(19) 0.0741(3) 0.0733(14) Uani 1 1 d . . . . .
H44 H 0.4882 0.1970 0.0609 0.088 Uiso 1 1 calc R U . . .
C45 C 0.5125(3) 0.2770(2) 0.0578(2) 0.0706(13) Uani 1 1 d . . . . .
H45 H 0.4640 0.2863 0.0345 0.085 Uiso 1 1 calc R U . . .
C46 C 0.5677(2) 0.31777(16) 0.07460(17) 0.0478(8) Uani 1 1 d . . . . .
C47 C 0.72855(19) 0.23341(12) 0.16808(15) 0.0376(6) Uani 1 1 d . . . . .
H47 H 0.7423 0.2645 0.1976 0.045 Uiso 1 1 calc R U . . .
C48 C 0.7175(2) 0.18316(14) 0.21005(17) 0.0490(8) Uani 1 1 d . . . . .
H48A H 0.6738 0.1895 0.2389 0.073 Uiso 1 1 calc R U . . .
H48B H 0.7673 0.1759 0.2357 0.073 Uiso 1 1 calc R U . . .
H48C H 0.7044 0.1518 0.1824 0.073 Uiso 1 1 calc R U . . .
C49 C 0.7986(2) 0.22566(17) 0.1244(2) 0.0571(9) Uani 1 1 d . . . . .
H49A H 0.7869 0.1953 0.0949 0.086 Uiso 1 1 calc R U . . .
H49B H 0.8475 0.2178 0.1508 0.086 Uiso 1 1 calc R U . . .
H49C H 0.8063 0.2589 0.0995 0.086 Uiso 1 1 calc R U . . .
C50 C 0.5463(2) 0.37631(17) 0.05840(18) 0.0504(8) Uani 1 1 d . . . . .
H50 H 0.5964 0.3985 0.0642 0.060 Uiso 1 1 calc R U . . .
C51 C 0.4848(3) 0.3992(2) 0.1039(2) 0.0707(12) Uani 1 1 d . . . . .
H51A H 0.4351 0.3780 0.0992 0.106 Uiso 1 1 calc R U . . .
H51B H 0.4736 0.4372 0.0929 0.106 Uiso 1 1 calc R U . . .
H51C H 0.5066 0.3968 0.1485 0.106 Uiso 1 1 calc R U . . .
C52 C 0.5145(3) 0.3829(2) -0.0113(2) 0.0713(13) Uani 1 1 d . . . . .
H52A H 0.5518 0.3658 -0.0402 0.107 Uiso 1 1 calc R U . . .
H52B H 0.5095 0.4216 -0.0216 0.107 Uiso 1 1 calc R U . . .
H52C H 0.4618 0.3655 -0.0169 0.107 Uiso 1 1 calc R U . . .
C53 C 0.92562(19) 0.48510(13) 0.18435(16) 0.0409(7) Uani 1 1 d . . . . .
H53A H 0.9309 0.4704 0.1404 0.049 Uiso 1 1 calc R U . . .
H53B H 0.9600 0.4635 0.2150 0.049 Uiso 1 1 calc R U . . .
C54 C 0.9496(2) 0.54425(15) 0.1870(2) 0.0550(9) Uani 1 1 d . . . . .
H54A H 0.9416 0.5617 0.1442 0.066 Uiso 1 1 calc R U . . .
H54B H 1.0064 0.5485 0.2024 0.066 Uiso 1 1 calc R U . . .
C55 C 0.8929(2) 0.56803(15) 0.2351(2) 0.0553(9) Uani 1 1 d . . . . .
H55A H 0.9134 0.5619 0.2800 0.066 Uiso 1 1 calc R U . . .
H55B H 0.8849 0.6075 0.2280 0.066 Uiso 1 1 calc R U . . .
C56 C 0.8165(2) 0.53693(13) 0.22036(16) 0.0410(7) Uani 1 1 d . . . . .
H56A H 0.7838 0.5351 0.2588 0.049 Uiso 1 1 calc R U . . .
H56B H 0.7843 0.5543 0.1847 0.049 Uiso 1 1 calc R U . . .
Na1 Na 0.72477(7) 0.35927(5) 0.69452(6) 0.0419(3) Uani 1 1 d . . . . .
O101 O 0.71910(18) 0.36744(14) 0.55127(19) 0.0773(9) Uani 1 1 d . . . . .
O102 O 0.84397(16) 0.38850(10) 0.63357(12) 0.0493(6) Uani 1 1 d . . . . .
O103 O 0.86768(15) 0.37442(11) 0.76181(13) 0.0497(6) Uani 1 1 d . . . . .
O104 O 0.72568(16) 0.34609(12) 0.81560(12) 0.0544(6) Uani 1 1 d . . . . .
O105 O 0.58822(16) 0.34697(12) 0.73766(14) 0.0572(6) Uani 1 1 d . . . . .
O106 O 0.59629(19) 0.30987(16) 0.60913(16) 0.0764(9) Uani 1 1 d . . . . .
C101 C 0.7552(3) 0.41912(19) 0.5483(2) 0.0675(12) Uani 1 1 d . . . . .
H10A H 0.7275 0.4452 0.5759 0.081 Uiso 1 1 calc R U . . .
H10B H 0.7522 0.4329 0.5035 0.081 Uiso 1 1 calc R U . . .
C102 C 0.8405(3) 0.4124(2) 0.57180(19) 0.0658(12) Uani 1 1 d . . . . .
H10C H 0.8690 0.3890 0.5415 0.079 Uiso 1 1 calc R U . . .
H10D H 0.8674 0.4482 0.5737 0.079 Uiso 1 1 calc R U . . .
C103 C 0.9229(2) 0.38737(18) 0.6619(2) 0.0586(10) Uani 1 1 d . . . . .
H10E H 0.9403 0.4247 0.6737 0.070 Uiso 1 1 calc R U . . .
H10F H 0.9604 0.3727 0.6307 0.070 Uiso 1 1 calc R U . . .
C104 C 0.9242(2) 0.35267(15) 0.7201(2) 0.0516(9) Uani 1 1 d . . . . .
H10G H 0.9096 0.3148 0.7082 0.062 Uiso 1 1 calc R U . . .
H10H H 0.9785 0.3526 0.7416 0.062 Uiso 1 1 calc R U . . .
C105 C 0.8662(2) 0.34644(18) 0.82141(19) 0.0561(9) Uani 1 1 d . . . . .
H10I H 0.9153 0.3546 0.8484 0.067 Uiso 1 1 calc R U . . .
H10J H 0.8634 0.3067 0.8140 0.067 Uiso 1 1 calc R U . . .
C106 C 0.7939(3) 0.3653(2) 0.85389(19) 0.0622(10) Uani 1 1 d . . . . .
H10K H 0.7935 0.3504 0.8981 0.075 Uiso 1 1 calc R U . . .
H10L H 0.7933 0.4055 0.8565 0.075 Uiso 1 1 calc R U . . .
C107 C 0.6524(3) 0.3628(2) 0.8402(2) 0.0661(11) Uani 1 1 d . . . . .
H10M H 0.6459 0.4026 0.8351 0.079 Uiso 1 1 calc R U . . .
H10N H 0.6518 0.3540 0.8867 0.079 Uiso 1 1 calc R U . . .
C108 C 0.5857(2) 0.33420(18) 0.8045(2) 0.0602(10) Uani 1 1 d . . . . .
H10O H 0.5911 0.2945 0.8109 0.072 Uiso 1 1 calc R U . . .
H10P H 0.5336 0.3458 0.8209 0.072 Uiso 1 1 calc R U . . .
C109 C 0.5211(2) 0.32495(18) 0.7015(2) 0.0601(10) Uani 1 1 d . . . . .
H10Q H 0.4709 0.3413 0.7162 0.072 Uiso 1 1 calc R U . . .
H10R H 0.5185 0.2852 0.7084 0.072 Uiso 1 1 calc R U . . .
C110 C 0.5290(3) 0.3367(2) 0.6308(2) 0.0709(12) Uani 1 1 d . . . . .
H11D H 0.4802 0.3243 0.6059 0.085 Uiso 1 1 calc R U . . .
H11E H 0.5347 0.3764 0.6242 0.085 Uiso 1 1 calc R U . . .
C111 C 0.6042(3) 0.3119(2) 0.5420(2) 0.0696(12) Uani 1 1 d . . . . .
H11F H 0.5506 0.3075 0.5199 0.083 Uiso 1 1 calc R U . . .
H11G H 0.6383 0.2813 0.5289 0.083 Uiso 1 1 calc R U . . .
C112 C 0.6404(3) 0.3640(2) 0.5211(2) 0.0765(14) Uani 1 1 d . . . . .
H11H H 0.6433 0.3648 0.4736 0.092 Uiso 1 1 calc R U . . .
H11I H 0.6073 0.3951 0.5344 0.092 Uiso 1 1 calc R U . . .
O1S O 0.77112(16) 0.26968(10) 0.68201(13) 0.0516(6) Uani 1 1 d D . . . .
C1S C 0.8003(2) 0.24963(16) 0.6231(2) 0.0555(9) Uani 1 1 d D . . . .
H1S1 H 0.8591 0.2437 0.6276 0.067 Uiso 1 1 calc R U . . .
H1S2 H 0.7890 0.2759 0.5878 0.067 Uiso 1 1 calc R U . . .
C2S C 0.7577(3) 0.19708(19) 0.6091(3) 0.0775(14) Uani 1 1 d D . . . .
H2S1 H 0.7067 0.2030 0.5835 0.093 Uiso 1 1 calc R U . . .
H2S2 H 0.7918 0.1716 0.5857 0.093 Uiso 1 1 calc R U . . .
C3S C 0.7428(3) 0.17681(18) 0.6746(3) 0.0812(16) Uani 1 1 d D . . . .
H3S1 H 0.7892 0.1556 0.6926 0.097 Uiso 1 1 calc R U . . .
H3S2 H 0.6942 0.1537 0.6742 0.097 Uiso 1 1 calc R U . . .
C4S C 0.7313(3) 0.22765(19) 0.7128(3) 0.0777(14) Uani 1 1 d D . . . .
H4S1 H 0.6734 0.2361 0.7145 0.093 Uiso 1 1 calc R U . . .
H4S2 H 0.7539 0.2230 0.7575 0.093 Uiso 1 1 calc R U . . .
O1T O 0.70185(17) 0.45497(11) 0.70483(15) 0.0587(7) Uani 1 1 d . . . . .
C1T C 0.6307(3) 0.4844(2) 0.7159(3) 0.0767(13) Uani 1 1 d . . . . .
H1T1 H 0.5894 0.4599 0.7327 0.092 Uiso 1 1 calc R U . . .
H1T2 H 0.6089 0.5012 0.6754 0.092 Uiso 1 1 calc R U . . .
C2T C 0.6541(4) 0.5280(3) 0.7655(4) 0.104(2) Uani 1 1 d . . . . .
H2T1 H 0.6365 0.5643 0.7498 0.125 Uiso 1 1 calc R U . . .
H2T2 H 0.6290 0.5206 0.8069 0.125 Uiso 1 1 calc R U . . .
C3T C 0.7430(4) 0.5256(3) 0.7740(4) 0.116(3) Uani 1 1 d . . . . .
H3T1 H 0.7599 0.5087 0.8158 0.139 Uiso 1 1 calc R U . . .
H3T2 H 0.7668 0.5624 0.7719 0.139 Uiso 1 1 calc R U . . .
C4T C 0.7672(3) 0.49134(18) 0.7189(3) 0.0776(14) Uani 1 1 d . . . . .
H4T1 H 0.7771 0.5143 0.6809 0.093 Uiso 1 1 calc R U . . .
H4T2 H 0.8168 0.4708 0.7308 0.093 Uiso 1 1 calc R U . . .
O1A O 0.7938(13) 0.7192(9) 0.5859(10) 0.273(10) Uani 0.647(9) 1 d D . P A 1
C1A C 0.7920(16) 0.6640(11) 0.5715(12) 0.32(3) Uani 0.647(9) 1 d D . P A 1
H1A1 H 0.8415 0.6460 0.5891 0.386 Uiso 0.647(9) 1 calc R U P A 1
H1A2 H 0.7879 0.6584 0.5242 0.386 Uiso 0.647(9) 1 calc R U P A 1
C2A C 0.7200(18) 0.6411(10) 0.6018(18) 0.28(2) Uani 0.647(9) 1 d D . P A 1
H2A1 H 0.7087 0.6029 0.5896 0.342 Uiso 0.647(9) 1 calc R U P A 1
H2A2 H 0.7216 0.6455 0.6493 0.342 Uiso 0.647(9) 1 calc R U P A 1
C3A C 0.6675(13) 0.6799(12) 0.5680(12) 0.271(18) Uani 0.647(9) 1 d D . P A 1
H3A1 H 0.6118 0.6793 0.5823 0.325 Uiso 0.647(9) 1 calc R U P A 1
H3A2 H 0.6680 0.6768 0.5204 0.325 Uiso 0.647(9) 1 calc R U P A 1
C4A C 0.7158(15) 0.7268(9) 0.5946(12) 0.231(17) Uani 0.647(9) 1 d D . P A 1
H4A1 H 0.6977 0.7607 0.5727 0.277 Uiso 0.647(9) 1 calc R U P A 1
H4A2 H 0.7072 0.7307 0.6412 0.277 Uiso 0.647(9) 1 calc R U P A 1
C1H C 0.8489(17) 0.7340(7) 0.5584(7) 0.111(8) Uani 0.353(9) 1 d D . P A 2
H1H1 H 0.8691 0.7392 0.5153 0.167 Uiso 0.353(9) 1 calc R U P A 2
H1H2 H 0.8928 0.7393 0.5909 0.167 Uiso 0.353(9) 1 calc R U P A 2
H1H3 H 0.8063 0.7605 0.5654 0.167 Uiso 0.353(9) 1 calc R U P A 2
C2H C 0.8162(8) 0.6779(6) 0.5638(12) 0.096(8) Uani 0.353(9) 1 d D . P A 2
H2H1 H 0.7779 0.6757 0.5259 0.116 Uiso 0.353(9) 1 calc R U P A 2
H2H2 H 0.8624 0.6552 0.5525 0.116 Uiso 0.353(9) 1 calc R U P A 2
C3H C 0.7777(8) 0.6445(8) 0.6109(7) 0.080(5) Uani 0.353(9) 1 d D . P A 2
H3H1 H 0.8047 0.6510 0.6537 0.097 Uiso 0.353(9) 1 calc R U P A 2
H3H2 H 0.7862 0.6058 0.5999 0.097 Uiso 0.353(9) 1 calc R U P A 2
C4H C 0.6900(8) 0.6539(11) 0.6158(9) 0.099(9) Uani 0.353(9) 1 d D . P A 2
H4H1 H 0.6730 0.6878 0.5932 0.119 Uiso 0.353(9) 1 calc R U P A 2
H4H2 H 0.6758 0.6564 0.6614 0.119 Uiso 0.353(9) 1 calc R U P A 2
C5H C 0.6511(13) 0.6043(9) 0.5832(11) 0.18(2) Uani 0.353(9) 1 d D . P A 2
H5H1 H 0.6933 0.5833 0.5622 0.216 Uiso 0.353(9) 1 calc R U P A 2
H5H2 H 0.6292 0.5809 0.6168 0.216 Uiso 0.353(9) 1 calc R U P A 2
C6H C 0.5868(13) 0.6166(12) 0.5349(9) 0.142(10) Uani 0.353(9) 1 d D . P A 2
H6H1 H 0.5657 0.5826 0.5161 0.212 Uiso 0.353(9) 1 calc R U P A 2
H6H2 H 0.6079 0.6392 0.5009 0.212 Uiso 0.353(9) 1 calc R U P A 2
H6H3 H 0.5436 0.6360 0.5554 0.212 Uiso 0.353(9) 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
Sm1 O2 2.286(2) . ?
Sm1 O1 2.299(2) . ?
Sm1 O3 2.432(2) . ?
Sm1 N4 2.458(2) . ?
Sm1 N2 2.486(2) . ?
Sm1 N3 2.497(2) . ?
Sm1 N1 2.499(2) . ?
Sm1 C28 2.867(3) . ?
Sm1 C3 2.879(3) . ?
P1 C1 1.576(3) . ?
C1 O1 1.218(4) . ?
P2 C2 1.563(4) . ?
C2 O2 1.234(4) . ?
O3 C56 1.443(4) . ?
O3 C53 1.453(4) . ?
N1 C3 1.320(4) . ?
N1 C4 1.431(3) . ?
N2 C3 1.310(3) . ?
N2 C16 1.428(3) . ?
N3 C28 1.313(4) . ?
N3 C29 1.425(3) . ?
N4 C28 1.325(4) . ?
N4 C41 1.419(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.409(4) . ?
C4 C5 1.418(4) . ?
C5 C6 1.394(4) . ?
C5 C10 1.512(4) . ?
C6 C7 1.380(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(5) . ?
C8 H8 0.9500 . ?
C9 C13 1.520(4) . ?
C10 C12 1.523(5) . ?
C10 C11 1.533(4) . ?
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 C15 1.520(6) . ?
C13 C14 1.524(5) . ?
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 C17 1.396(4) . ?
C16 C21 1.420(4) . ?
C17 C18 1.399(4) . ?
C17 C22 1.526(4) . ?
C18 C19 1.384(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.508(5) . ?
C22 C23 1.521(5) . ?
C22 C24 1.534(5) . ?
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 . ?
C25 C27 1.520(6) . ?
C25 C26 1.523(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C29 C30 1.408(4) . ?
C29 C34 1.411(4) . ?
C30 C31 1.400(4) . ?
C30 C35 1.518(5) . ?
C31 C32 1.389(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.366(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(4) . ?
C33 H33 0.9500 . ?
C34 C38 1.507(5) . ?
C35 C37 1.527(5) . ?
C35 C36 1.536(5) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.531(6) . ?
C38 C39 1.538(5) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.403(4) . ?
C41 C46 1.415(4) . ?
C42 C43 1.400(4) . ?
C42 C47 1.520(4) . ?
C43 C44 1.395(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.363(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(5) . ?
C45 H45 0.9500 . ?
C46 C50 1.518(5) . ?
C47 C49 1.525(5) . ?
C47 C48 1.529(4) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.525(5) . ?
C50 C51 1.534(6) . ?
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 C54 1.509(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.525(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.504(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
Na1 O1S 2.355(3) . ?
Na1 O1T 2.397(3) . ?
Na1 O105 2.506(3) . ?
Na1 O102 2.514(3) . ?
Na1 O104 2.534(3) . ?
Na1 O103 2.727(3) . ?
Na1 O106 2.972(4) . ?
Na1 O101 2.978(4) . ?
O101 C101 1.410(5) . ?
O101 C112 1.429(6) . ?
O102 C102 1.409(5) . ?
O102 C103 1.415(5) . ?
O103 C104 1.416(5) . ?
O103 C105 1.417(5) . ?
O104 C107 1.409(5) . ?
O104 C106 1.436(5) . ?
O105 C109 1.424(5) . ?
O105 C108 1.426(5) . ?
O106 C110 1.396(6) . ?
O106 C111 1.407(6) . ?
C101 C102 1.490(7) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.479(6) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.484(6) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.483(6) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.508(7) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C111 C112 1.491(7) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C112 H11I 0.9900 . ?
O1S C4S 1.401(5) . ?
O1S C1S 1.426(5) . ?
C1S C2S 1.498(6) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.482(8) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.499(7) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
O1T C1T 1.418(5) . ?
O1T C4T 1.429(5) . ?
C1T C2T 1.524(7) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
C2T C3T 1.486(8) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.493(8) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
O1A C4A 1.335(17) . ?
O1A C1A 1.392(17) . ?
C1A C2A 1.493(19) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C3A 1.452(19) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.497(18) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C1H C2H 1.491(16) . ?
C1H H1H1 0.9800 . ?
C1H H1H2 0.9800 . ?
C1H H1H3 0.9800 . ?
C2H C3H 1.451(16) . ?
C2H H2H1 0.9900 . ?
C2H H2H2 0.9900 . ?
C3H C4H 1.490(16) . ?
C3H H3H1 0.9900 . ?
C3H H3H2 0.9900 . ?
C4H C5H 1.525(18) . ?
C4H H4H1 0.9900 . ?
C4H H4H2 0.9900 . ?
C5H C6H 1.463(17) . ?
C5H H5H1 0.9900 . ?
C5H H5H2 0.9900 . ?
C6H H6H1 0.9800 . ?
C6H H6H2 0.9800 . ?
C6H H6H3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sm1 O1 171.64(9) . . ?
O2 Sm1 O3 84.27(8) . . ?
O1 Sm1 O3 87.39(8) . . ?
O2 Sm1 N4 89.37(8) . . ?
O1 Sm1 N4 96.69(8) . . ?
O3 Sm1 N4 131.86(8) . . ?
O2 Sm1 N2 98.03(8) . . ?
O1 Sm1 N2 87.05(8) . . ?
O3 Sm1 N2 131.84(7) . . ?
N4 Sm1 N2 96.31(7) . . ?
O2 Sm1 N3 92.47(8) . . ?
O1 Sm1 N3 86.40(8) . . ?
O3 Sm1 N3 77.89(8) . . ?
N4 Sm1 N3 54.71(7) . . ?
N2 Sm1 N3 149.15(7) . . ?
O2 Sm1 N1 88.13(8) . . ?
O1 Sm1 N1 89.49(8) . . ?
O3 Sm1 N1 77.88(7) . . ?
N4 Sm1 N1 149.69(7) . . ?
N2 Sm1 N1 54.27(7) . . ?
N3 Sm1 N1 155.58(7) . . ?
O2 Sm1 C28 90.71(8) . . ?
O1 Sm1 C28 92.04(8) . . ?
O3 Sm1 C28 104.76(8) . . ?
N4 Sm1 C28 27.47(8) . . ?
N2 Sm1 C28 123.22(8) . . ?
N3 Sm1 C28 27.24(8) . . ?
N1 Sm1 C28 177.00(7) . . ?
O2 Sm1 C3 93.83(8) . . ?
O1 Sm1 C3 87.68(8) . . ?
O3 Sm1 C3 104.97(8) . . ?
N4 Sm1 C3 123.08(8) . . ?
N2 Sm1 C3 27.01(7) . . ?
N3 Sm1 C3 173.31(8) . . ?
N1 Sm1 C3 27.26(8) . . ?
C28 Sm1 C3 150.23(8) . . ?
O1 C1 P1 178.1(3) . . ?
C1 O1 Sm1 162.1(2) . . ?
O2 C2 P2 178.8(3) . . ?
C2 O2 Sm1 164.2(2) . . ?
C56 O3 C53 110.0(2) . . ?
C56 O3 Sm1 124.92(17) . . ?
C53 O3 Sm1 124.84(18) . . ?
C3 N1 C4 120.3(2) . . ?
C3 N1 Sm1 92.62(16) . . ?
C4 N1 Sm1 147.05(17) . . ?
C3 N2 C16 117.8(2) . . ?
C3 N2 Sm1 93.48(16) . . ?
C16 N2 Sm1 148.34(17) . . ?
C28 N3 C29 119.7(2) . . ?
C28 N3 Sm1 92.27(16) . . ?
C29 N3 Sm1 147.95(19) . . ?
C28 N4 C41 117.6(2) . . ?
C28 N4 Sm1 93.72(17) . . ?
C41 N4 Sm1 148.04(18) . . ?
N2 C3 N1 119.6(2) . . ?
N2 C3 Sm1 59.51(13) . . ?
N1 C3 Sm1 60.12(13) . . ?
N2 C3 H3 120.2 . . ?
N1 C3 H3 120.2 . . ?
Sm1 C3 H3 178.7 . . ?
C9 C4 C5 120.2(3) . . ?
C9 C4 N1 120.2(2) . . ?
C5 C4 N1 119.4(3) . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 C10 120.4(3) . . ?
C4 C5 C10 121.0(3) . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 119.4(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C4 118.7(3) . . ?
C8 C9 C13 119.1(3) . . ?
C4 C9 C13 122.2(3) . . ?
C5 C10 C12 110.3(3) . . ?
C5 C10 C11 113.5(3) . . ?
C12 C10 C11 109.5(3) . . ?
C5 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 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 . . ?
C15 C13 C9 111.1(3) . . ?
C15 C13 C14 109.4(3) . . ?
C9 C13 C14 112.9(3) . . ?
C15 C13 H13 107.8 . . ?
C9 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
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 . . ?
C17 C16 C21 120.3(3) . . ?
C17 C16 N2 121.9(2) . . ?
C21 C16 N2 117.8(2) . . ?
C16 C17 C18 119.0(3) . . ?
C16 C17 C22 122.7(3) . . ?
C18 C17 C22 118.2(3) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 121.8(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 118.3(3) . . ?
C20 C21 C25 121.4(3) . . ?
C16 C21 C25 120.3(3) . . ?
C23 C22 C17 111.6(3) . . ?
C23 C22 C24 110.7(3) . . ?
C17 C22 C24 110.5(3) . . ?
C23 C22 H22 108.0 . . ?
C17 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
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 . . ?
C21 C25 C27 111.5(4) . . ?
C21 C25 C26 113.5(3) . . ?
C27 C25 C26 110.3(3) . . ?
C21 C25 H25 107.1 . . ?
C27 C25 H25 107.1 . . ?
C26 C25 H25 107.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 119.3(2) . . ?
N3 C28 Sm1 60.48(14) . . ?
N4 C28 Sm1 58.82(14) . . ?
N3 C28 H28 120.4 . . ?
N4 C28 H28 120.4 . . ?
Sm1 C28 H28 178.6 . . ?
C30 C29 C34 120.1(3) . . ?
C30 C29 N3 120.4(3) . . ?
C34 C29 N3 119.4(3) . . ?
C31 C30 C29 118.7(3) . . ?
C31 C30 C35 119.0(3) . . ?
C29 C30 C35 122.2(3) . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 121.5(3) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C29 118.8(3) . . ?
C33 C34 C38 119.6(3) . . ?
C29 C34 C38 121.6(3) . . ?
C30 C35 C37 111.1(3) . . ?
C30 C35 C36 112.4(3) . . ?
C37 C35 C36 110.7(3) . . ?
C30 C35 H35 107.5 . . ?
C37 C35 H35 107.5 . . ?
C36 C35 H35 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C40 110.0(3) . . ?
C34 C38 C39 113.7(3) . . ?
C40 C38 C39 110.0(3) . . ?
C34 C38 H38 107.6 . . ?
C40 C38 H38 107.6 . . ?
C39 C38 H38 107.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 120.7(3) . . ?
C42 C41 N4 118.4(2) . . ?
C46 C41 N4 120.9(3) . . ?
C43 C42 C41 119.0(3) . . ?
C43 C42 C47 120.8(3) . . ?
C41 C42 C47 120.2(3) . . ?
C44 C43 C42 120.0(4) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.5(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 121.7(4) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C45 C46 C41 118.0(4) . . ?
C45 C46 C50 118.9(3) . . ?
C41 C46 C50 123.0(3) . . ?
C42 C47 C49 110.5(3) . . ?
C42 C47 C48 112.8(3) . . ?
C49 C47 C48 110.8(3) . . ?
C42 C47 H47 107.5 . . ?
C49 C47 H47 107.5 . . ?
C48 C47 H47 107.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 C52 112.2(4) . . ?
C46 C50 C51 111.6(3) . . ?
C52 C50 C51 109.5(3) . . ?
C46 C50 H50 107.8 . . ?
C52 C50 H50 107.8 . . ?
C51 C50 H50 107.8 . . ?
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 . . ?
O3 C53 C54 105.8(3) . . ?
O3 C53 H53A 110.6 . . ?
C54 C53 H53A 110.6 . . ?
O3 C53 H53B 110.6 . . ?
C54 C53 H53B 110.6 . . ?
H53A C53 H53B 108.7 . . ?
C53 C54 C55 102.9(3) . . ?
C53 C54 H54A 111.2 . . ?
C55 C54 H54A 111.2 . . ?
C53 C54 H54B 111.2 . . ?
C55 C54 H54B 111.2 . . ?
H54A C54 H54B 109.1 . . ?
C56 C55 C54 102.6(3) . . ?
C56 C55 H55A 111.3 . . ?
C54 C55 H55A 111.3 . . ?
C56 C55 H55B 111.3 . . ?
C54 C55 H55B 111.3 . . ?
H55A C55 H55B 109.2 . . ?
O3 C56 C55 104.9(3) . . ?
O3 C56 H56A 110.8 . . ?
C55 C56 H56A 110.8 . . ?
O3 C56 H56B 110.8 . . ?
C55 C56 H56B 110.8 . . ?
H56A C56 H56B 108.8 . . ?
O1S Na1 O1T 169.84(11) . . ?
O1S Na1 O105 103.60(10) . . ?
O1T Na1 O105 86.28(10) . . ?
O1S Na1 O102 86.59(9) . . ?
O1T Na1 O102 84.11(10) . . ?
O105 Na1 O102 165.83(11) . . ?
O1S Na1 O104 90.21(10) . . ?
O1T Na1 O104 91.74(11) . . ?
O105 Na1 O104 65.85(10) . . ?
O102 Na1 O104 124.76(10) . . ?
O1S Na1 O103 84.34(10) . . ?
O1T Na1 O103 87.66(10) . . ?
O105 Na1 O103 128.29(10) . . ?
O102 Na1 O103 61.72(9) . . ?
O104 Na1 O103 63.08(9) . . ?
O1S Na1 O106 77.41(11) . . ?
O1T Na1 O106 109.98(11) . . ?
O105 Na1 O106 61.51(10) . . ?
O102 Na1 O106 112.41(10) . . ?
O104 Na1 O106 120.53(10) . . ?
O103 Na1 O106 161.26(10) . . ?
O1S Na1 O101 86.98(10) . . ?
O1T Na1 O101 91.47(11) . . ?
O105 Na1 O101 112.37(10) . . ?
O102 Na1 O101 57.63(9) . . ?
O104 Na1 O101 176.21(11) . . ?
O103 Na1 O101 119.08(9) . . ?
O106 Na1 O101 56.33(9) . . ?
C101 O101 C112 114.8(4) . . ?
C101 O101 Na1 96.4(3) . . ?
C112 O101 Na1 114.6(3) . . ?
C102 O102 C103 112.4(3) . . ?
C102 O102 Na1 125.4(2) . . ?
C103 O102 Na1 121.9(2) . . ?
C104 O103 C105 113.1(3) . . ?
C104 O103 Na1 103.0(2) . . ?
C105 O103 Na1 109.2(2) . . ?
C107 O104 C106 112.4(3) . . ?
C107 O104 Na1 111.1(3) . . ?
C106 O104 Na1 118.2(2) . . ?
C109 O105 C108 111.7(3) . . ?
C109 O105 Na1 124.2(2) . . ?
C108 O105 Na1 116.5(2) . . ?
C110 O106 C111 114.8(4) . . ?
C110 O106 Na1 100.4(3) . . ?
C111 O106 Na1 118.5(3) . . ?
O101 C101 C102 106.7(4) . . ?
O101 C101 H10A 110.4 . . ?
C102 C101 H10A 110.4 . . ?
O101 C101 H10B 110.4 . . ?
C102 C101 H10B 110.4 . . ?
H10A C101 H10B 108.6 . . ?
O102 C102 C101 109.8(3) . . ?
O102 C102 H10C 109.7 . . ?
C101 C102 H10C 109.7 . . ?
O102 C102 H10D 109.7 . . ?
C101 C102 H10D 109.7 . . ?
H10C C102 H10D 108.2 . . ?
O102 C103 C104 109.0(3) . . ?
O102 C103 H10E 109.9 . . ?
C104 C103 H10E 109.9 . . ?
O102 C103 H10F 109.9 . . ?
C104 C103 H10F 109.9 . . ?
H10E C103 H10F 108.3 . . ?
O103 C104 C103 107.4(3) . . ?
O103 C104 H10G 110.2 . . ?
C103 C104 H10G 110.2 . . ?
O103 C104 H10H 110.2 . . ?
C103 C104 H10H 110.2 . . ?
H10G C104 H10H 108.5 . . ?
O103 C105 C106 107.1(3) . . ?
O103 C105 H10I 110.3 . . ?
C106 C105 H10I 110.3 . . ?
O103 C105 H10J 110.3 . . ?
C106 C105 H10J 110.3 . . ?
H10I C105 H10J 108.5 . . ?
O104 C106 C105 106.5(3) . . ?
O104 C106 H10K 110.4 . . ?
C105 C106 H10K 110.4 . . ?
O104 C106 H10L 110.4 . . ?
C105 C106 H10L 110.4 . . ?
H10K C106 H10L 108.6 . . ?
O104 C107 C108 108.8(3) . . ?
O104 C107 H10M 109.9 . . ?
C108 C107 H10M 109.9 . . ?
O104 C107 H10N 109.9 . . ?
C108 C107 H10N 109.9 . . ?
H10M C107 H10N 108.3 . . ?
O105 C108 C107 109.0(3) . . ?
O105 C108 H10O 109.9 . . ?
C107 C108 H10O 109.9 . . ?
O105 C108 H10P 109.9 . . ?
C107 C108 H10P 109.9 . . ?
H10O C108 H10P 108.3 . . ?
O105 C109 C110 109.6(3) . . ?
O105 C109 H10Q 109.8 . . ?
C110 C109 H10Q 109.8 . . ?
O105 C109 H10R 109.8 . . ?
C110 C109 H10R 109.8 . . ?
H10Q C109 H10R 108.2 . . ?
O106 C110 C109 109.5(4) . . ?
O106 C110 H11D 109.8 . . ?
C109 C110 H11D 109.8 . . ?
O106 C110 H11E 109.8 . . ?
C109 C110 H11E 109.8 . . ?
H11D C110 H11E 108.2 . . ?
O106 C111 C112 112.1(4) . . ?
O106 C111 H11F 109.2 . . ?
C112 C111 H11F 109.2 . . ?
O106 C111 H11G 109.2 . . ?
C112 C111 H11G 109.2 . . ?
H11F C111 H11G 107.9 . . ?
O101 C112 C111 107.4(4) . . ?
O101 C112 H11H 110.2 . . ?
C111 C112 H11H 110.2 . . ?
O101 C112 H11I 110.2 . . ?
C111 C112 H11I 110.2 . . ?
H11H C112 H11I 108.5 . . ?
C4S O1S C1S 109.0(3) . . ?
C4S O1S Na1 118.4(3) . . ?
C1S O1S Na1 123.1(2) . . ?
O1S C1S C2S 106.6(4) . . ?
O1S C1S H1S1 110.4 . . ?
C2S C1S H1S1 110.4 . . ?
O1S C1S H1S2 110.4 . . ?
C2S C1S H1S2 110.4 . . ?
H1S1 C1S H1S2 108.6 . . ?
C3S C2S C1S 102.2(4) . . ?
C3S C2S H2S1 111.3 . . ?
C1S C2S H2S1 111.3 . . ?
C3S C2S H2S2 111.3 . . ?
C1S C2S H2S2 111.3 . . ?
H2S1 C2S H2S2 109.2 . . ?
C2S C3S C4S 103.7(4) . . ?
C2S C3S H3S1 111.0 . . ?
C4S C3S H3S1 111.0 . . ?
C2S C3S H3S2 111.0 . . ?
C4S C3S H3S2 111.0 . . ?
H3S1 C3S H3S2 109.0 . . ?
O1S C4S C3S 107.4(4) . . ?
O1S C4S H4S1 110.2 . . ?
C3S C4S H4S1 110.2 . . ?
O1S C4S H4S2 110.2 . . ?
C3S C4S H4S2 110.2 . . ?
H4S1 C4S H4S2 108.5 . . ?
C1T O1T C4T 106.4(3) . . ?
C1T O1T Na1 130.9(3) . . ?
C4T O1T Na1 120.7(2) . . ?
O1T C1T C2T 106.3(4) . . ?
O1T C1T H1T1 110.5 . . ?
C2T C1T H1T1 110.5 . . ?
O1T C1T H1T2 110.5 . . ?
C2T C1T H1T2 110.5 . . ?
H1T1 C1T H1T2 108.7 . . ?
C3T C2T C1T 105.8(5) . . ?
C3T C2T H2T1 110.6 . . ?
C1T C2T H2T1 110.6 . . ?
C3T C2T H2T2 110.6 . . ?
C1T C2T H2T2 110.6 . . ?
H2T1 C2T H2T2 108.7 . . ?
C2T C3T C4T 103.7(5) . . ?
C2T C3T H3T1 111.0 . . ?
C4T C3T H3T1 111.0 . . ?
C2T C3T H3T2 111.0 . . ?
C4T C3T H3T2 111.0 . . ?
H3T1 C3T H3T2 109.0 . . ?
O1T C4T C3T 106.2(5) . . ?
O1T C4T H4T1 110.5 . . ?
C3T C4T H4T1 110.5 . . ?
O1T C4T H4T2 110.5 . . ?
C3T C4T H4T2 110.5 . . ?
H4T1 C4T H4T2 108.7 . . ?
C4A O1A C1A 98.9(15) . . ?
O1A C1A C2A 106.6(17) . . ?
O1A C1A H1A1 110.4 . . ?
C2A C1A H1A1 110.4 . . ?
O1A C1A H1A2 110.4 . . ?
C2A C1A H1A2 110.4 . . ?
H1A1 C1A H1A2 108.6 . . ?
C3A C2A C1A 91.5(18) . . ?
C3A C2A H2A1 113.4 . . ?
C1A C2A H2A1 113.4 . . ?
C3A C2A H2A2 113.4 . . ?
C1A C2A H2A2 113.4 . . ?
H2A1 C2A H2A2 110.7 . . ?
C2A C3A C4A 91.6(17) . . ?
C2A C3A H3A1 113.4 . . ?
C4A C3A H3A1 113.4 . . ?
C2A C3A H3A2 113.4 . . ?
C4A C3A H3A2 113.4 . . ?
H3A1 C3A H3A2 110.7 . . ?
O1A C4A C3A 110.6(15) . . ?
O1A C4A H4A1 109.5 . . ?
C3A C4A H4A1 109.5 . . ?
O1A C4A H4A2 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 108.1 . . ?
C2H C1H H1H1 109.5 . . ?
C2H C1H H1H2 109.5 . . ?
H1H1 C1H H1H2 109.5 . . ?
C2H C1H H1H3 109.5 . . ?
H1H1 C1H H1H3 109.5 . . ?
H1H2 C1H H1H3 109.5 . . ?
C3H C2H C1H 139(2) . . ?
C3H C2H H2H1 102.4 . . ?
C1H C2H H2H1 102.4 . . ?
C3H C2H H2H2 102.4 . . ?
C1H C2H H2H2 102.4 . . ?
H2H1 C2H H2H2 104.9 . . ?
C2H C3H C4H 115.2(15) . . ?
C2H C3H H3H1 108.5 . . ?
C4H C3H H3H1 108.5 . . ?
C2H C3H H3H2 108.5 . . ?
C4H C3H H3H2 108.5 . . ?
H3H1 C3H H3H2 107.5 . . ?
C3H C4H C5H 104.0(17) . . ?
C3H C4H H4H1 111.0 . . ?
C5H C4H H4H1 111.0 . . ?
C3H C4H H4H2 111.0 . . ?
C5H C4H H4H2 111.0 . . ?
H4H1 C4H H4H2 109.0 . . ?
C6H C5H C4H 114.9(18) . . ?
C6H C5H H5H1 108.5 . . ?
C4H C5H H5H1 108.5 . . ?
C6H C5H H5H2 108.5 . . ?
C4H C5H H5H2 108.5 . . ?
H5H1 C5H H5H2 107.5 . . ?
C5H C6H H6H1 109.5 . . ?
C5H C6H H6H2 109.5 . . ?
H6H1 C6H H6H2 109.5 . . ?
C5H C6H H6H3 109.5 . . ?
H6H1 C6H H6H3 109.5 . . ?
H6H2 C6H H6H3 109.5 . . ?

_refine_diff_density_max         0.854
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.062

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_SB594A
_database_code_depnum_ccdc_archive 'CCDC 1857891'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [Sm(18-crown-6)(THF)CH[N(Dipp)]2][CH[N(Dipp)]2]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H67 N2 O7 Sm, C25 H35 N2'
_chemical_formula_sum            'C66 H102 N4 O7 Sm'
_chemical_formula_weight         1213.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 '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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.01160(10)
_cell_length_b                   20.7007(2)
_cell_length_c                   28.2458(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6438.57(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15110
_cell_measurement_theta_min      3.7620
_cell_measurement_theta_max      76.0110

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    7.258
_shelx_estimated_absorpt_T_min   0.325
_shelx_estimated_absorpt_T_max   0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            41724
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.789
_diffrn_reflns_theta_max         76.513
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13317
_reflns_number_gt                12277
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_max     0.989
_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0627P)²+1.7197P] 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   -0.033(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13317
_refine_ls_number_parameters     704
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.046
_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
Sm1 Sm 0.61217(2) 0.04976(2) 0.29059(2) 0.02564(8) Uani 1 1 d . . . . .
N1 N 0.6551(4) 0.17045(19) 0.25771(15) 0.0259(8) Uani 1 1 d . . . . .
N2 N 0.4558(4) 0.1357(2) 0.25727(16) 0.0281(8) Uani 1 1 d . . . . .
C1 C 0.5382(5) 0.1812(2) 0.25150(17) 0.0249(9) Uani 1 1 d . . . . .
H1 H 0.512453 0.223244 0.242534 0.030 Uiso 1 1 calc R U . . .
C2 C 0.7345(4) 0.2235(2) 0.25040(19) 0.0256(10) Uani 1 1 d . . . . .
C3 C 0.7585(5) 0.2482(2) 0.2046(2) 0.0326(11) Uani 1 1 d . . . . .
C4 C 0.8378(5) 0.3011(3) 0.1999(2) 0.0383(12) Uani 1 1 d . . . . .
H4 H 0.853879 0.317751 0.169253 0.046 Uiso 1 1 calc R U . . .
C5 C 0.8926(6) 0.3293(3) 0.2384(2) 0.0409(12) Uani 1 1 d . . . . .
H5 H 0.944189 0.365644 0.234342 0.049 Uiso 1 1 calc R U . . .
C6 C 0.8720(5) 0.3041(3) 0.2833(2) 0.0362(11) Uani 1 1 d . . . . .
H6 H 0.911044 0.322899 0.309987 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7941(5) 0.2512(2) 0.2896(2) 0.0301(9) Uani 1 1 d . . . . .
C8 C 0.7049(6) 0.2202(3) 0.1600(2) 0.0406(13) Uani 1 1 d . . . . .
H8 H 0.650835 0.183464 0.169314 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8035(8) 0.1935(4) 0.1272(3) 0.0550(18) Uani 1 1 d . . . . .
H9A H 0.765644 0.175700 0.098602 0.083 Uiso 1 1 calc R U . . .
H9B H 0.859193 0.228403 0.118302 0.083 Uiso 1 1 calc R U . . .
H9C H 0.848684 0.159416 0.143542 0.083 Uiso 1 1 calc R U . . .
C10 C 0.6280(9) 0.2695(4) 0.1338(3) 0.063(2) Uani 1 1 d . . . . .
H10A H 0.594515 0.249831 0.105062 0.095 Uiso 1 1 calc R U . . .
H10B H 0.561352 0.283905 0.154248 0.095 Uiso 1 1 calc R U . . .
H10C H 0.678434 0.306696 0.125134 0.095 Uiso 1 1 calc R U . . .
C11 C 0.7701(6) 0.2268(3) 0.3392(2) 0.0366(12) Uani 1 1 d . . . . .
H11 H 0.735044 0.182423 0.336205 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8855(8) 0.2210(4) 0.3692(3) 0.0585(18) Uani 1 1 d . . . . .
H12A H 0.944892 0.194070 0.352579 0.088 Uiso 1 1 calc R U . . .
H12B H 0.919825 0.264127 0.374452 0.088 Uiso 1 1 calc R U . . .
H12C H 0.865503 0.201272 0.399742 0.088 Uiso 1 1 calc R U . . .
C13 C 0.6766(9) 0.2680(4) 0.3637(3) 0.066(2) Uani 1 1 d . . . . .
H13A H 0.662493 0.251359 0.395699 0.099 Uiso 1 1 calc R U . . .
H13B H 0.705989 0.312611 0.365576 0.099 Uiso 1 1 calc R U . . .
H13C H 0.600502 0.266847 0.345727 0.099 Uiso 1 1 calc R U . . .
C14 C 0.3324(5) 0.1531(2) 0.2516(2) 0.0301(10) Uani 1 1 d . . . . .
C15 C 0.2695(5) 0.1332(3) 0.2100(3) 0.0382(12) Uani 1 1 d . . . . .
C16 C 0.1485(6) 0.1509(3) 0.2044(3) 0.0464(15) Uani 1 1 d . . . . .
H16 H 0.106287 0.137671 0.176703 0.056 Uiso 1 1 calc R U . . .
C17 C 0.0883(5) 0.1871(3) 0.2379(3) 0.0485(16) Uani 1 1 d . . . . .
H17 H 0.006116 0.199487 0.233017 0.058 Uiso 1 1 calc R U . . .
C18 C 0.1481(6) 0.2052(3) 0.2784(3) 0.0453(15) Uani 1 1 d . . . . .
H18 H 0.105789 0.229630 0.301624 0.054 Uiso 1 1 calc R U . . .
C19 C 0.2692(5) 0.1889(2) 0.2866(2) 0.0348(11) Uani 1 1 d . . . . .
C20 C 0.3380(7) 0.0980(4) 0.1715(3) 0.0535(18) Uani 1 1 d . . . . .
H20 H 0.406923 0.074682 0.186954 0.064 Uiso 1 1 calc R U . . .
C21 C 0.2620(10) 0.0475(5) 0.1449(4) 0.090(4) Uani 1 1 d . . . . .
H21A H 0.312285 0.026787 0.120571 0.136 Uiso 1 1 calc R U . . .
H21B H 0.232871 0.014765 0.167197 0.136 Uiso 1 1 calc R U . . .
H21C H 0.192474 0.068699 0.129785 0.136 Uiso 1 1 calc R U . . .
C22 C 0.3937(11) 0.1476(5) 0.1363(3) 0.073(2) Uani 1 1 d . . . . .
H22A H 0.437979 0.124466 0.111437 0.109 Uiso 1 1 calc R U . . .
H22B H 0.328571 0.173263 0.122013 0.109 Uiso 1 1 calc R U . . .
H22C H 0.449585 0.176169 0.153315 0.109 Uiso 1 1 calc R U . . .
C23 C 0.3295(6) 0.2113(3) 0.3321(2) 0.0399(13) Uani 1 1 d . . . . .
H23 H 0.411514 0.190701 0.334014 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2569(8) 0.1917(4) 0.3763(3) 0.0599(19) Uani 1 1 d . . . . .
H24A H 0.299143 0.207070 0.404728 0.090 Uiso 1 1 calc R U . . .
H24B H 0.175750 0.210958 0.374931 0.090 Uiso 1 1 calc R U . . .
H24C H 0.249740 0.144517 0.377572 0.090 Uiso 1 1 calc R U . . .
C25 C 0.3466(7) 0.2850(3) 0.3318(3) 0.0537(17) Uani 1 1 d . . . . .
H25A H 0.385552 0.298538 0.361425 0.080 Uiso 1 1 calc R U . . .
H25B H 0.397806 0.297433 0.304976 0.080 Uiso 1 1 calc R U . . .
H25C H 0.267213 0.306117 0.329009 0.080 Uiso 1 1 calc R U . . .
O101 O 0.8565(4) 0.0519(3) 0.30811(18) 0.0527(11) Uani 1 1 d . . . . .
O102 O 0.7709(4) 0.0202(2) 0.22091(16) 0.0414(9) Uani 1 1 d . . . . .
O103 O 0.5374(4) -0.0169(2) 0.21595(17) 0.0445(10) Uani 1 1 d . . . . .
O104 O 0.4007(5) -0.0232(3) 0.2965(3) 0.0694(17) Uani 1 1 d . . . . .
O105 O 0.4579(8) 0.0617(5) 0.3664(2) 0.101(3) Uani 1 1 d . U . . .
O106 O 0.6997(7) 0.0572(3) 0.37919(18) 0.0719(18) Uani 1 1 d . U . . .
C101 C 0.9391(6) 0.0403(4) 0.2700(3) 0.059(2) Uani 1 1 d . . . . .
H10D H 0.962547 -0.005888 0.269445 0.071 Uiso 1 1 calc R U . . .
H10E H 1.013468 0.066446 0.274375 0.071 Uiso 1 1 calc R U . . .
C102 C 0.8783(6) 0.0582(3) 0.2241(3) 0.0463(14) Uani 1 1 d . . . . .
H10F H 0.857821 0.104757 0.223816 0.056 Uiso 1 1 calc R U . . .
H10G H 0.932799 0.049004 0.197043 0.056 Uiso 1 1 calc R U . . .
C103 C 0.7064(7) 0.0290(3) 0.1780(2) 0.0456(14) Uani 1 1 d . . . . .
H10H H 0.762803 0.026000 0.150789 0.055 Uiso 1 1 calc R U . . .
H10I H 0.668056 0.072274 0.177555 0.055 Uiso 1 1 calc R U . . .
C104 C 0.6116(8) -0.0220(3) 0.1744(2) 0.0457(13) Uani 1 1 d . . . . .
H10J H 0.561816 -0.015544 0.145591 0.055 Uiso 1 1 calc R U . . .
H10K H 0.649705 -0.065296 0.172724 0.055 Uiso 1 1 calc R U . . .
C105 C 0.4495(8) -0.0663(4) 0.2206(4) 0.068(2) Uani 1 1 d . . . . .
H10L H 0.487250 -0.105590 0.234093 0.082 Uiso 1 1 calc R U . . .
H10M H 0.415532 -0.077302 0.189149 0.082 Uiso 1 1 calc R U . . .
C106 C 0.3488(8) -0.0421(5) 0.2532(4) 0.080(3) Uani 1 1 d . . . . .
H10N H 0.306692 -0.004892 0.238458 0.096 Uiso 1 1 calc R U . . .
H10O H 0.288446 -0.076770 0.258567 0.096 Uiso 1 1 calc R U . . .
C107 C 0.3145(10) 0.0046(7) 0.3306(6) 0.111(5) Uani 1 1 d . . . . .
H10P H 0.280944 0.045179 0.317486 0.133 Uiso 1 1 calc R U . . .
H10Q H 0.246313 -0.025890 0.335338 0.133 Uiso 1 1 calc R U . . .
C108 C 0.3716(17) 0.0178(7) 0.3756(5) 0.138(8) Uani 1 1 d . . . . .
H10R H 0.311739 0.035113 0.398473 0.165 Uiso 1 1 calc R U . . .
H10S H 0.407860 -0.022027 0.388970 0.165 Uiso 1 1 calc R U . . .
C109 C 0.5107(17) 0.0803(15) 0.4092(5) 0.208(10) Uani 1 1 d D U . . .
H10T H 0.488787 0.126122 0.414376 0.249 Uiso 1 1 calc R U . . .
H10U H 0.469935 0.055144 0.434440 0.249 Uiso 1 1 calc R U . . .
C110 C 0.6308(13) 0.0753(7) 0.4168(3) 0.096(3) Uani 1 1 d D U . . .
H11A H 0.643896 0.043567 0.442564 0.116 Uiso 1 1 calc R U . . .
H11B H 0.660803 0.117556 0.428239 0.116 Uiso 1 1 calc R U . . .
C111 C 0.8166(10) 0.0475(8) 0.3910(3) 0.103(5) Uani 1 1 d . . . . .
H11C H 0.820066 0.011674 0.414149 0.123 Uiso 1 1 calc R U . . .
H11D H 0.846898 0.086788 0.407064 0.123 Uiso 1 1 calc R U . . .
C112 C 0.8986(10) 0.0324(5) 0.3523(3) 0.074(3) Uani 1 1 d . . . . .
H11E H 0.977757 0.053536 0.358448 0.089 Uiso 1 1 calc R U . . .
H11F H 0.912530 -0.014832 0.351726 0.089 Uiso 1 1 calc R U . . .
N3 N 0.7673(4) -0.0339(2) 0.49830(16) 0.0295(9) Uani 1 1 d . . . . .
N4 N 0.7950(5) 0.0323(2) 0.56582(16) 0.0337(10) Uani 1 1 d . . . . .
C26 C 0.7893(5) -0.0229(3) 0.54340(18) 0.0288(10) Uani 1 1 d . . . . .
H26 H 0.802809 -0.060245 0.562274 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7649(5) -0.1001(2) 0.48577(18) 0.0291(10) Uani 1 1 d . . . . .
C28 C 0.8718(6) -0.1317(3) 0.4710(2) 0.0354(11) Uani 1 1 d . . . . .
C29 C 0.8690(7) -0.1983(3) 0.4620(2) 0.0454(15) Uani 1 1 d . . . . .
H29 H 0.941284 -0.219902 0.452695 0.055 Uiso 1 1 calc R U . . .
C30 C 0.7620(7) -0.2331(3) 0.4665(3) 0.0491(16) Uani 1 1 d . . . . .
H30 H 0.761923 -0.278479 0.461656 0.059 Uiso 1 1 calc R U . . .
C31 C 0.6554(7) -0.2016(3) 0.4782(2) 0.0434(14) Uani 1 1 d . . . . .
H31 H 0.581794 -0.225440 0.479965 0.052 Uiso 1 1 calc R U . . .
C32 C 0.6541(6) -0.1347(3) 0.4874(2) 0.0336(11) Uani 1 1 d . . . . .
C33 C 0.9891(6) -0.0936(3) 0.4653(2) 0.0392(13) Uani 1 1 d . . . . .
H33 H 0.965519 -0.047480 0.460094 0.047 Uiso 1 1 calc R U . . .
C34 C 1.0664(6) -0.0955(4) 0.5103(3) 0.0476(15) Uani 1 1 d . . . . .
H34A H 1.140922 -0.070527 0.505306 0.071 Uiso 1 1 calc R U . . .
H34B H 1.020410 -0.076815 0.536636 0.071 Uiso 1 1 calc R U . . .
H34C H 1.087375 -0.140378 0.517703 0.071 Uiso 1 1 calc R U . . .
C35 C 1.0649(7) -0.1140(4) 0.4225(3) 0.0554(17) Uani 1 1 d . . . . .
H35A H 1.138666 -0.087650 0.421024 0.083 Uiso 1 1 calc R U . . .
H35B H 1.087158 -0.159666 0.425632 0.083 Uiso 1 1 calc R U . . .
H35C H 1.017410 -0.107880 0.393534 0.083 Uiso 1 1 calc R U . . .
C36 C 0.5366(6) -0.0998(3) 0.4990(2) 0.0371(12) Uani 1 1 d . . . . .
H36 H 0.549917 -0.052858 0.492407 0.045 Uiso 1 1 calc R U . . .
C37 C 0.5012(7) -0.1061(4) 0.5513(2) 0.0484(15) Uani 1 1 d . . . . .
H37A H 0.425055 -0.082845 0.556958 0.073 Uiso 1 1 calc R U . . .
H37B H 0.490402 -0.151829 0.559218 0.073 Uiso 1 1 calc R U . . .
H37C H 0.565501 -0.087656 0.571092 0.073 Uiso 1 1 calc R U . . .
C38 C 0.4308(6) -0.1221(3) 0.4677(3) 0.0462(14) Uani 1 1 d . . . . .
H38A H 0.357155 -0.098400 0.476377 0.069 Uiso 1 1 calc R U . . .
H38B H 0.450338 -0.113789 0.434386 0.069 Uiso 1 1 calc R U . . .
H38C H 0.417450 -0.168520 0.472292 0.069 Uiso 1 1 calc R U . . .
C39 C 0.7748(6) 0.0896(3) 0.5408(2) 0.0341(11) Uani 1 1 d . . . . .
C40 C 0.8724(6) 0.1214(3) 0.51799(19) 0.0377(12) Uani 1 1 d . . . . .
C41 C 0.8528(9) 0.1831(3) 0.4991(2) 0.054(2) Uani 1 1 d . . . . .
H41 H 0.917730 0.205567 0.484208 0.065 Uiso 1 1 calc R U . . .
C42 C 0.7393(10) 0.2116(4) 0.5019(3) 0.067(3) Uani 1 1 d . . . . .
H42 H 0.727317 0.253543 0.489151 0.080 Uiso 1 1 calc R U . . .
C43 C 0.6432(9) 0.1799(4) 0.5230(3) 0.065(2) Uani 1 1 d . . . . .
H43 H 0.565613 0.199916 0.524095 0.077 Uiso 1 1 calc R U . . .
C44 C 0.6592(7) 0.1192(3) 0.5426(2) 0.0466(15) Uani 1 1 d . . . . .
C45 C 0.9954(6) 0.0896(3) 0.5164(2) 0.0422(13) Uani 1 1 d . . . . .
H45 H 0.981666 0.041885 0.515753 0.051 Uiso 1 1 calc R U . . .
C46 C 1.0668(8) 0.1048(5) 0.5619(3) 0.062(2) Uani 1 1 d . . . . .
H46A H 1.146541 0.083901 0.560436 0.093 Uiso 1 1 calc R U . . .
H46B H 1.077368 0.151630 0.564796 0.093 Uiso 1 1 calc R U . . .
H46C H 1.021867 0.088526 0.589353 0.093 Uiso 1 1 calc R U . . .
C47 C 1.0733(8) 0.1065(5) 0.4733(3) 0.064(2) Uani 1 1 d . . . . .
H47A H 1.151170 0.083747 0.475364 0.096 Uiso 1 1 calc R U . . .
H47B H 1.030867 0.093380 0.444370 0.096 Uiso 1 1 calc R U . . .
H47C H 1.087779 0.153208 0.472570 0.096 Uiso 1 1 calc R U . . .
C48 C 0.5571(7) 0.0835(5) 0.5671(3) 0.064(2) Uani 1 1 d . . . . .
H48 H 0.570462 0.036260 0.561950 0.077 Uiso 1 1 calc R U . . .
C49 C 0.5611(8) 0.0956(5) 0.6206(3) 0.064(2) Uani 1 1 d . . . . .
H49A H 0.494452 0.072241 0.635916 0.096 Uiso 1 1 calc R U . . .
H49B H 0.638810 0.080425 0.633287 0.096 Uiso 1 1 calc R U . . .
H49C H 0.552536 0.141997 0.626762 0.096 Uiso 1 1 calc R U . . .
C50 C 0.4313(10) 0.0998(9) 0.5486(5) 0.112(5) Uani 1 1 d . . . . .
H50A H 0.370370 0.074980 0.566072 0.168 Uiso 1 1 calc R U . . .
H50B H 0.415939 0.146105 0.552753 0.168 Uiso 1 1 calc R U . . .
H50C H 0.426605 0.088939 0.514839 0.168 Uiso 1 1 calc R U . . .
O1S O 0.6788(4) -0.07026(19) 0.31114(16) 0.0416(9) Uani 1 1 d . . . . .
C1S C 0.6363(10) -0.1037(4) 0.3532(3) 0.069(3) Uani 1 1 d . . . . .
H1S1 H 0.547514 -0.110847 0.351588 0.083 Uiso 1 1 calc R U . . .
H1S2 H 0.655062 -0.078407 0.381992 0.083 Uiso 1 1 calc R U . . .
C2S C 0.7023(10) -0.1665(4) 0.3536(4) 0.074(3) Uani 1 1 d . . . . .
H2S1 H 0.773821 -0.164376 0.374849 0.089 Uiso 1 1 calc R U . . .
H2S2 H 0.648448 -0.201835 0.364424 0.089 Uiso 1 1 calc R U . . .
C3S C 0.738(2) -0.1761(5) 0.3073(5) 0.149(9) Uani 1 1 d . . . . .
H3S1 H 0.675986 -0.202011 0.290396 0.179 Uiso 1 1 calc R U . . .
H3S2 H 0.815792 -0.199828 0.306415 0.179 Uiso 1 1 calc R U . . .
C4S C 0.7517(10) -0.1126(3) 0.2842(3) 0.070(3) Uani 1 1 d . . . . .
H4S1 H 0.837662 -0.098540 0.284655 0.083 Uiso 1 1 calc R U . . .
H4S2 H 0.723448 -0.114285 0.250960 0.083 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
Sm1 N2 2.649(4) . ?
Sm1 O103 2.651(4) . ?
Sm1 O1S 2.655(4) . ?
Sm1 O106 2.686(5) . ?
Sm1 O102 2.703(4) . ?
Sm1 N1 2.707(4) . ?
Sm1 O101 2.736(5) . ?
Sm1 O105 2.744(7) . ?
Sm1 O104 2.781(6) . ?
Sm1 C1 3.047(5) . ?
N1 C1 1.318(7) . ?
N1 C2 1.419(6) . ?
N2 C1 1.317(7) . ?
N2 C14 1.414(7) . ?
C1 H1 0.9500 . ?
C2 C7 1.409(8) . ?
C2 C3 1.415(8) . ?
C3 C4 1.405(8) . ?
C3 C8 1.508(9) . ?
C4 C5 1.373(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.403(7) . ?
C6 H6 0.9500 . ?
C7 C11 1.512(8) . ?
C8 C10 1.520(9) . ?
C8 C9 1.532(10) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.505(10) . ?
C11 C12 1.532(10) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.417(8) . ?
C14 C15 1.426(8) . ?
C15 C16 1.391(8) . ?
C15 C20 1.510(10) . ?
C16 C17 1.378(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(8) . ?
C18 H18 0.9500 . ?
C19 C23 1.519(9) . ?
C20 C21 1.536(10) . ?
C20 C22 1.554(13) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.539(9) . ?
C23 C24 1.538(9) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O101 C112 1.392(9) . ?
O101 C101 1.429(11) . ?
O102 C103 1.417(8) . ?
O102 C102 1.424(8) . ?
O103 C105 1.414(9) . ?
O103 C104 1.434(9) . ?
O104 C106 1.405(13) . ?
O104 C107 1.468(14) . ?
O105 C108 1.34(2) . ?
O105 C109 1.397(17) . ?
O106 C111 1.345(13) . ?
O106 C110 1.357(12) . ?
C101 C102 1.505(11) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 C104 1.490(10) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
C105 C106 1.527(14) . ?
C105 H10L 0.9900 . ?
C105 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C106 H10O 0.9900 . ?
C107 C108 1.45(2) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
C108 H10S 0.9900 . ?
C109 C110 1.344(18) . ?
C109 H10T 0.9900 . ?
C109 H10U 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.450(17) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
N3 C26 1.317(7) . ?
N3 C27 1.416(7) . ?
N4 C26 1.309(7) . ?
N4 C39 1.399(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.410(8) . ?
C27 C32 1.416(8) . ?
C28 C29 1.402(8) . ?
C28 C33 1.521(9) . ?
C29 C30 1.387(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.409(8) . ?
C31 H31 0.9500 . ?
C32 C36 1.517(8) . ?
C33 C35 1.527(9) . ?
C33 C34 1.530(9) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.534(8) . ?
C36 C38 1.533(9) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.413(9) . ?
C39 C40 1.414(9) . ?
C40 C41 1.403(9) . ?
C40 C45 1.506(10) . ?
C41 C42 1.384(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(15) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(11) . ?
C43 H43 0.9500 . ?
C44 C48 1.513(12) . ?
C45 C47 1.530(10) . ?
C45 C46 1.537(10) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.519(13) . ?
C48 C49 1.531(12) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O1S C4S 1.411(8) . ?
O1S C1S 1.452(8) . ?
C1S C2S 1.489(12) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.380(16) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.476(12) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 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 Sm1 O103 82.26(14) . . ?
N2 Sm1 O1S 152.39(14) . . ?
O103 Sm1 O1S 76.85(14) . . ?
N2 Sm1 O106 121.69(15) . . ?
O103 Sm1 O106 151.93(17) . . ?
O1S Sm1 O106 75.59(16) . . ?
N2 Sm1 O102 108.29(14) . . ?
O103 Sm1 O102 60.23(15) . . ?
O1S Sm1 O102 76.60(13) . . ?
O106 Sm1 O102 117.37(18) . . ?
N2 Sm1 N1 51.07(13) . . ?
O103 Sm1 N1 105.18(14) . . ?
O1S Sm1 N1 152.92(14) . . ?
O106 Sm1 N1 101.75(17) . . ?
O102 Sm1 N1 81.16(13) . . ?
N2 Sm1 O101 133.83(14) . . ?
O103 Sm1 O101 117.23(16) . . ?
O1S Sm1 O101 72.76(15) . . ?
O106 Sm1 O101 58.5(2) . . ?
O102 Sm1 O101 59.96(15) . . ?
N1 Sm1 O101 82.84(14) . . ?
N2 Sm1 O105 79.3(2) . . ?
O103 Sm1 O105 118.4(2) . . ?
O1S Sm1 O105 94.9(2) . . ?
O106 Sm1 O105 59.3(2) . . ?
O102 Sm1 O105 171.5(2) . . ?
N1 Sm1 O105 107.0(2) . . ?
O101 Sm1 O105 117.8(2) . . ?
N2 Sm1 O104 80.91(15) . . ?
O103 Sm1 O104 60.32(19) . . ?
O1S Sm1 O104 73.14(15) . . ?
O106 Sm1 O104 106.0(2) . . ?
O102 Sm1 O104 117.51(17) . . ?
N1 Sm1 O104 131.94(15) . . ?
O101 Sm1 O104 145.22(16) . . ?
O105 Sm1 O104 58.9(3) . . ?
N2 Sm1 C1 25.54(14) . . ?
O103 Sm1 C1 95.37(14) . . ?
O1S Sm1 C1 171.38(13) . . ?
O106 Sm1 C1 112.46(16) . . ?
O102 Sm1 C1 96.39(13) . . ?
N1 Sm1 C1 25.62(13) . . ?
O101 Sm1 C1 108.30(14) . . ?
O105 Sm1 C1 92.1(2) . . ?
O104 Sm1 C1 106.45(15) . . ?
C1 N1 C2 116.8(4) . . ?
C1 N1 Sm1 91.8(3) . . ?
C2 N1 Sm1 150.7(3) . . ?
C1 N2 C14 117.8(4) . . ?
C1 N2 Sm1 94.4(3) . . ?
C14 N2 Sm1 146.6(3) . . ?
N2 C1 N1 122.4(4) . . ?
N2 C1 Sm1 60.1(3) . . ?
N1 C1 Sm1 62.6(3) . . ?
N2 C1 H1 118.8 . . ?
N1 C1 H1 118.8 . . ?
Sm1 C1 H1 174.1 . . ?
C7 C2 C3 119.0(5) . . ?
C7 C2 N1 119.1(5) . . ?
C3 C2 N1 121.9(5) . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 C8 117.7(5) . . ?
C2 C3 C8 123.4(5) . . ?
C5 C4 C3 122.0(5) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 120.5(6) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 120.1(5) . . ?
C6 C7 C11 119.0(5) . . ?
C2 C7 C11 120.8(5) . . ?
C3 C8 C10 111.5(6) . . ?
C3 C8 C9 111.6(6) . . ?
C10 C8 C9 110.0(6) . . ?
C3 C8 H8 107.9 . . ?
C10 C8 H8 107.9 . . ?
C9 C8 H8 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C7 110.9(5) . . ?
C13 C11 C12 110.9(7) . . ?
C7 C11 C12 113.2(5) . . ?
C13 C11 H11 107.2 . . ?
C7 C11 H11 107.2 . . ?
C12 C11 H11 107.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C19 121.8(5) . . ?
N2 C14 C15 119.1(5) . . ?
C19 C14 C15 119.1(5) . . ?
C16 C15 C14 118.9(6) . . ?
C16 C15 C20 121.6(6) . . ?
C14 C15 C20 119.4(5) . . ?
C17 C16 C15 121.8(6) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C16 119.3(5) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 122.1(6) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C14 118.8(6) . . ?
C18 C19 C23 119.0(6) . . ?
C14 C19 C23 122.3(5) . . ?
C15 C20 C21 114.2(7) . . ?
C15 C20 C22 109.8(6) . . ?
C21 C20 C22 110.5(8) . . ?
C15 C20 H20 107.3 . . ?
C21 C20 H20 107.3 . . ?
C22 C20 H20 107.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C25 110.7(5) . . ?
C19 C23 C24 112.3(6) . . ?
C25 C23 C24 109.2(6) . . ?
C19 C23 H23 108.2 . . ?
C25 C23 H23 108.2 . . ?
C24 C23 H23 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C112 O101 C101 114.5(7) . . ?
C112 O101 Sm1 119.0(6) . . ?
C101 O101 Sm1 119.1(4) . . ?
C103 O102 C102 113.5(5) . . ?
C103 O102 Sm1 105.7(4) . . ?
C102 O102 Sm1 111.5(4) . . ?
C105 O103 C104 114.3(6) . . ?
C105 O103 Sm1 121.0(5) . . ?
C104 O103 Sm1 120.9(4) . . ?
C106 O104 C107 114.6(9) . . ?
C106 O104 Sm1 116.1(5) . . ?
C107 O104 Sm1 111.5(7) . . ?
C108 O105 C109 108.2(15) . . ?
C108 O105 Sm1 122.0(8) . . ?
C109 O105 Sm1 116.3(9) . . ?
C111 O106 C110 112.5(8) . . ?
C111 O106 Sm1 124.4(6) . . ?
C110 O106 Sm1 123.0(7) . . ?
O101 C101 C102 108.9(5) . . ?
O101 C101 H10D 109.9 . . ?
C102 C101 H10D 109.9 . . ?
O101 C101 H10E 109.9 . . ?
C102 C101 H10E 109.9 . . ?
H10D C101 H10E 108.3 . . ?
O102 C102 C101 106.7(5) . . ?
O102 C102 H10F 110.4 . . ?
C101 C102 H10F 110.4 . . ?
O102 C102 H10G 110.4 . . ?
C101 C102 H10G 110.4 . . ?
H10F C102 H10G 108.6 . . ?
O102 C103 C104 108.5(5) . . ?
O102 C103 H10H 110.0 . . ?
C104 C103 H10H 110.0 . . ?
O102 C103 H10I 110.0 . . ?
C104 C103 H10I 110.0 . . ?
H10H C103 H10I 108.4 . . ?
O103 C104 C103 106.9(5) . . ?
O103 C104 H10J 110.3 . . ?
C103 C104 H10J 110.3 . . ?
O103 C104 H10K 110.3 . . ?
C103 C104 H10K 110.3 . . ?
H10J C104 H10K 108.6 . . ?
O103 C105 C106 108.4(6) . . ?
O103 C105 H10L 110.0 . . ?
C106 C105 H10L 110.0 . . ?
O103 C105 H10M 110.0 . . ?
C106 C105 H10M 110.0 . . ?
H10L C105 H10M 108.4 . . ?
O104 C106 C105 108.7(7) . . ?
O104 C106 H10N 109.9 . . ?
C105 C106 H10N 109.9 . . ?
O104 C106 H10O 110.0 . . ?
C105 C106 H10O 109.9 . . ?
H10N C106 H10O 108.3 . . ?
C108 C107 O104 111.7(10) . . ?
C108 C107 H10P 109.3 . . ?
O104 C107 H10P 109.3 . . ?
C108 C107 H10Q 109.3 . . ?
O104 C107 H10Q 109.3 . . ?
H10P C107 H10Q 107.9 . . ?
O105 C108 C107 105.3(9) . . ?
O105 C108 H10R 110.7 . . ?
C107 C108 H10R 110.7 . . ?
O105 C108 H10S 110.7 . . ?
C107 C108 H10S 110.7 . . ?
H10R C108 H10S 108.8 . . ?
C110 C109 O105 121.8(11) . . ?
C110 C109 H10T 106.9 . . ?
O105 C109 H10T 106.9 . . ?
C110 C109 H10U 106.9 . . ?
O105 C109 H10U 106.9 . . ?
H10T C109 H10U 106.7 . . ?
C109 C110 O106 116.5(9) . . ?
C109 C110 H11A 108.2 . . ?
O106 C110 H11A 108.2 . . ?
C109 C110 H11B 108.2 . . ?
O106 C110 H11B 108.2 . . ?
H11A C110 H11B 107.3 . . ?
O106 C111 C112 116.3(7) . . ?
O106 C111 H11C 108.2 . . ?
C112 C111 H11C 108.2 . . ?
O106 C111 H11D 108.2 . . ?
C112 C111 H11D 108.2 . . ?
H11C C111 H11D 107.4 . . ?
O101 C112 C111 113.9(7) . . ?
O101 C112 H11E 108.8 . . ?
C111 C112 H11E 108.8 . . ?
O101 C112 H11F 108.8 . . ?
C111 C112 H11F 108.8 . . ?
H11E C112 H11F 107.7 . . ?
C26 N3 C27 114.4(4) . . ?
C26 N4 C39 119.3(5) . . ?
N4 C26 N3 128.9(5) . . ?
N4 C26 H26 115.6 . . ?
N3 C26 H26 115.6 . . ?
C28 C27 C32 119.7(5) . . ?
C28 C27 N3 120.5(5) . . ?
C32 C27 N3 119.9(5) . . ?
C29 C28 C27 119.4(6) . . ?
C29 C28 C33 120.6(6) . . ?
C27 C28 C33 120.0(5) . . ?
C30 C29 C28 120.8(6) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.9(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 121.0(6) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C27 118.9(6) . . ?
C31 C32 C36 121.1(6) . . ?
C27 C32 C36 120.1(5) . . ?
C28 C33 C35 113.8(5) . . ?
C28 C33 C34 111.8(6) . . ?
C35 C33 C34 110.2(6) . . ?
C28 C33 H33 106.9 . . ?
C35 C33 H33 106.9 . . ?
C34 C33 H33 106.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C37 112.6(5) . . ?
C32 C36 C38 112.3(5) . . ?
C37 C36 C38 109.7(5) . . ?
C32 C36 H36 107.3 . . ?
C37 C36 H36 107.3 . . ?
C38 C36 H36 107.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 C44 119.4(6) . . ?
N4 C39 C40 120.2(5) . . ?
C44 C39 C40 120.0(6) . . ?
C41 C40 C39 118.7(7) . . ?
C41 C40 C45 121.7(7) . . ?
C39 C40 C45 119.6(5) . . ?
C42 C41 C40 120.3(8) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 121.1(7) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 120.4(8) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C39 119.5(8) . . ?
C43 C44 C48 122.1(7) . . ?
C39 C44 C48 118.4(6) . . ?
C40 C45 C47 115.3(6) . . ?
C40 C45 C46 110.2(6) . . ?
C47 C45 C46 109.4(6) . . ?
C40 C45 H45 107.2 . . ?
C47 C45 H45 107.2 . . ?
C46 C45 H45 107.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 C50 114.3(10) . . ?
C44 C48 C49 110.5(7) . . ?
C50 C48 C49 109.3(7) . . ?
C44 C48 H48 107.5 . . ?
C50 C48 H48 107.5 . . ?
C49 C48 H48 107.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C4S O1S C1S 109.2(5) . . ?
C4S O1S Sm1 128.4(4) . . ?
C1S O1S Sm1 122.4(4) . . ?
O1S C1S C2S 105.5(7) . . ?
O1S C1S H1S1 110.7 . . ?
C2S C1S H1S1 110.7 . . ?
O1S C1S H1S2 110.7 . . ?
C2S C1S H1S2 110.7 . . ?
H1S1 C1S H1S2 108.8 . . ?
C3S C2S C1S 104.8(8) . . ?
C3S C2S H2S1 110.8 . . ?
C1S C2S H2S1 110.8 . . ?
C3S C2S H2S2 110.8 . . ?
C1S C2S H2S2 110.8 . . ?
H2S1 C2S H2S2 108.9 . . ?
C2S C3S C4S 108.7(9) . . ?
C2S C3S H3S1 109.9 . . ?
C4S C3S H3S1 109.9 . . ?
C2S C3S H3S2 109.9 . . ?
C4S C3S H3S2 109.9 . . ?
H3S1 C3S H3S2 108.3 . . ?
O1S C4S C3S 104.8(7) . . ?
O1S C4S H4S1 110.8 . . ?
C3S C4S H4S1 110.8 . . ?
O1S C4S H4S2 110.8 . . ?
C3S C4S H4S2 110.8 . . ?
H4S1 C4S H4S2 108.9 . . ?

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
C14 N2 C1 N1 177.4(5) . . . . ?
Sm1 N2 C1 N1 6.7(5) . . . . ?
C14 N2 C1 Sm1 170.7(5) . . . . ?
C2 N1 C1 N2 -180.0(5) . . . . ?
Sm1 N1 C1 N2 -6.5(5) . . . . ?
C2 N1 C1 Sm1 -173.4(5) . . . . ?
C1 N1 C2 C7 110.4(5) . . . . ?
Sm1 N1 C2 C7 -56.1(8) . . . . ?
C1 N1 C2 C3 -71.7(6) . . . . ?
Sm1 N1 C2 C3 121.8(6) . . . . ?
C7 C2 C3 C4 -2.2(7) . . . . ?
N1 C2 C3 C4 179.8(5) . . . . ?
C7 C2 C3 C8 176.8(5) . . . . ?
N1 C2 C3 C8 -1.2(7) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C8 C3 C4 C5 -179.0(6) . . . . ?
C3 C4 C5 C6 1.6(9) . . . . ?
C4 C5 C6 C7 -1.3(9) . . . . ?
C5 C6 C7 C2 -0.9(8) . . . . ?
C5 C6 C7 C11 -177.6(5) . . . . ?
C3 C2 C7 C6 2.6(7) . . . . ?
N1 C2 C7 C6 -179.4(4) . . . . ?
C3 C2 C7 C11 179.3(5) . . . . ?
N1 C2 C7 C11 -2.7(7) . . . . ?
C4 C3 C8 C10 -61.5(8) . . . . ?
C2 C3 C8 C10 119.5(6) . . . . ?
C4 C3 C8 C9 61.9(7) . . . . ?
C2 C3 C8 C9 -117.1(6) . . . . ?
C6 C7 C11 C13 80.2(7) . . . . ?
C2 C7 C11 C13 -96.5(7) . . . . ?
C6 C7 C11 C12 -45.1(7) . . . . ?
C2 C7 C11 C12 138.1(6) . . . . ?
C1 N2 C14 C19 -75.0(7) . . . . ?
Sm1 N2 C14 C19 88.0(7) . . . . ?
C1 N2 C14 C15 105.9(6) . . . . ?
Sm1 N2 C14 C15 -91.1(8) . . . . ?
N2 C14 C15 C16 -179.4(5) . . . . ?
C19 C14 C15 C16 1.5(8) . . . . ?
N2 C14 C15 C20 -4.0(8) . . . . ?
C19 C14 C15 C20 176.9(6) . . . . ?
C14 C15 C16 C17 0.1(9) . . . . ?
C20 C15 C16 C17 -175.1(6) . . . . ?
C15 C16 C17 C18 -1.4(10) . . . . ?
C16 C17 C18 C19 1.0(10) . . . . ?
C17 C18 C19 C14 0.7(9) . . . . ?
C17 C18 C19 C23 179.4(6) . . . . ?
N2 C14 C19 C18 179.0(5) . . . . ?
C15 C14 C19 C18 -1.9(8) . . . . ?
N2 C14 C19 C23 0.4(8) . . . . ?
C15 C14 C19 C23 179.4(5) . . . . ?
C16 C15 C20 C21 -38.1(10) . . . . ?
C14 C15 C20 C21 146.7(7) . . . . ?
C16 C15 C20 C22 86.7(8) . . . . ?
C14 C15 C20 C22 -88.5(7) . . . . ?
C18 C19 C23 C25 -68.8(7) . . . . ?
C14 C19 C23 C25 109.8(6) . . . . ?
C18 C19 C23 C24 53.4(7) . . . . ?
C14 C19 C23 C24 -127.9(6) . . . . ?
C112 O101 C101 C102 175.2(6) . . . . ?
Sm1 O101 C101 C102 25.4(7) . . . . ?
C103 O102 C102 C101 -176.7(5) . . . . ?
Sm1 O102 C102 C101 64.1(5) . . . . ?
O101 C101 C102 O102 -57.9(7) . . . . ?
C102 O102 C103 C104 168.7(5) . . . . ?
Sm1 O102 C103 C104 -68.9(5) . . . . ?
C105 O103 C104 C103 -174.0(6) . . . . ?
Sm1 O103 C104 C103 -15.7(7) . . . . ?
O102 C103 C104 O103 56.7(7) . . . . ?
C104 O103 C105 C106 -158.1(7) . . . . ?
Sm1 O103 C105 C106 43.7(9) . . . . ?
C107 O104 C106 C105 176.8(8) . . . . ?
Sm1 O104 C106 C105 44.5(9) . . . . ?
O103 C105 C106 O104 -56.2(10) . . . . ?
C106 O104 C107 C108 175.1(10) . . . . ?
Sm1 O104 C107 C108 -50.5(11) . . . . ?
C109 O105 C108 C107 175.6(12) . . . . ?
Sm1 O105 C108 C107 -45.4(12) . . . . ?
O104 C107 C108 O105 62.2(12) . . . . ?
C108 O105 C109 C110 124(2) . . . . ?
Sm1 O105 C109 C110 -18(3) . . . . ?
O105 C109 C110 O106 6(4) . . . . ?
C111 O106 C110 C109 -174.1(19) . . . . ?
Sm1 O106 C110 C109 10(2) . . . . ?
C110 O106 C111 C112 -175.9(11) . . . . ?
Sm1 O106 C111 C112 0.4(17) . . . . ?
C101 O101 C112 C111 177.0(9) . . . . ?
Sm1 O101 C112 C111 -33.1(11) . . . . ?
O106 C111 C112 O101 21.4(17) . . . . ?
C39 N4 C26 N3 0.7(9) . . . . ?
C27 N3 C26 N4 -178.6(6) . . . . ?
C26 N3 C27 C28 -90.3(6) . . . . ?
C26 N3 C27 C32 90.7(6) . . . . ?
C32 C27 C28 C29 -5.5(8) . . . . ?
N3 C27 C28 C29 175.5(5) . . . . ?
C32 C27 C28 C33 175.0(5) . . . . ?
N3 C27 C28 C33 -4.0(8) . . . . ?
C27 C28 C29 C30 1.4(9) . . . . ?
C33 C28 C29 C30 -179.1(6) . . . . ?
C28 C29 C30 C31 2.7(11) . . . . ?
C29 C30 C31 C32 -2.5(11) . . . . ?
C30 C31 C32 C27 -1.7(9) . . . . ?
C30 C31 C32 C36 178.5(6) . . . . ?
C28 C27 C32 C31 5.7(8) . . . . ?
N3 C27 C32 C31 -175.4(5) . . . . ?
C28 C27 C32 C36 -174.5(5) . . . . ?
N3 C27 C32 C36 4.5(8) . . . . ?
C29 C28 C33 C35 39.4(8) . . . . ?
C27 C28 C33 C35 -141.2(6) . . . . ?
C29 C28 C33 C34 -86.3(7) . . . . ?
C27 C28 C33 C34 93.2(6) . . . . ?
C31 C32 C36 C37 82.6(7) . . . . ?
C27 C32 C36 C37 -97.2(6) . . . . ?
C31 C32 C36 C38 -41.7(8) . . . . ?
C27 C32 C36 C38 138.4(5) . . . . ?
C26 N4 C39 C44 98.5(7) . . . . ?
C26 N4 C39 C40 -88.2(7) . . . . ?
N4 C39 C40 C41 -171.0(5) . . . . ?
C44 C39 C40 C41 2.3(8) . . . . ?
N4 C39 C40 C45 6.4(8) . . . . ?
C44 C39 C40 C45 179.7(5) . . . . ?
C39 C40 C41 C42 -1.3(9) . . . . ?
C45 C40 C41 C42 -178.6(6) . . . . ?
C40 C41 C42 C43 -0.4(11) . . . . ?
C41 C42 C43 C44 1.2(11) . . . . ?
C42 C43 C44 C39 -0.2(10) . . . . ?
C42 C43 C44 C48 178.5(7) . . . . ?
N4 C39 C44 C43 171.7(6) . . . . ?
C40 C39 C44 C43 -1.5(9) . . . . ?
N4 C39 C44 C48 -7.0(9) . . . . ?
C40 C39 C44 C48 179.7(6) . . . . ?
C41 C40 C45 C47 -32.4(8) . . . . ?
C39 C40 C45 C47 150.3(6) . . . . ?
C41 C40 C45 C46 92.1(7) . . . . ?
C39 C40 C45 C46 -85.2(7) . . . . ?
C43 C44 C48 C50 29.2(11) . . . . ?
C39 C44 C48 C50 -152.2(8) . . . . ?
C43 C44 C48 C49 -94.6(9) . . . . ?
C39 C44 C48 C49 84.1(8) . . . . ?
C4S O1S C1S C2S 7.8(11) . . . . ?
Sm1 O1S C1S C2S -175.2(6) . . . . ?
O1S C1S C2S C3S -21.7(15) . . . . ?
C1S C2S C3S C4S 27.5(19) . . . . ?
C1S O1S C4S C3S 8.2(14) . . . . ?
Sm1 O1S C4S C3S -168.5(10) . . . . ?
C2S C3S C4S O1S -22.9(19) . . . . ?

_refine_diff_density_max         1.958
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.076

