# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_p1bar_a
_database_code_depnum_ccdc_archive 'CCDC 1904928'
loop_
_audit_author_name
_audit_author_address
'Hasti Iranmanesh'
;UNSW Sydney
Australia
;

_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2017-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H42 La N9, 1.5(C6 H6)'
_chemical_formula_sum            'C57 H51 La N9'
_chemical_formula_weight         1000.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.928(3)
_cell_length_b                   13.980(3)
_cell_length_c                   14.100(3)
_cell_angle_alpha                80.97(3)
_cell_angle_beta                 83.88(3)
_cell_angle_gamma                70.72(3)
_cell_volume                     2371.5(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10228
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.876
_cell_measurement_theta_min      1.556
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39500
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_min         1.556
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9722
_reflns_number_total             10228
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.505
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0198(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         10228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+2.6418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0614
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C1B(H1B), C1C(H1C), C2A(H2A), C2B(H2B), C2C(H2C), C3A(H3A),
 C3B(H3B), C3C(H3C), C4A(H4A), C4B(H4B), C4C(H4C), C13A(H13A), C13B(H13B),
 C13C(H13C), C14A(H14A), C14B(H14B), C14C(H14C), C15A(H15A), C15B(H15B),
 C15C(H15C), C16A(H16A), C16B(H16B), C16C(H16C), C1(H1), C2(H2), C3(H3), C4(H4),
  C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC), C8C(H8CA,H8CB,H8CC), C9A(H9AA,H9AB,
 H9AC), C9B(H9BA,H9BB,H9BC), C9C(H9CA,H9CB,H9CC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.65720(2) 0.66710(2) 0.71814(2) 0.01218(5) Uani 1 1 d . . . . .
N1A N 0.86176(13) 0.66316(12) 0.74632(12) 0.0171(3) Uani 1 1 d . . . . .
N1B N 0.63028(13) 0.86753(12) 0.63378(12) 0.0178(3) Uani 1 1 d . . . . .
N1C N 0.62006(12) 0.76990(11) 0.87805(12) 0.0163(3) Uani 1 1 d . . . . .
N2A N 0.76460(13) 0.53513(11) 0.84567(12) 0.0161(3) Uani 1 1 d . . . . .
N2B N 0.73625(12) 0.70086(11) 0.54899(12) 0.0157(3) Uani 1 1 d . . . . .
N2C N 0.46379(13) 0.76814(12) 0.76771(12) 0.0163(3) Uani 1 1 d . . . . .
N3A N 0.56943(14) 0.52096(13) 0.81507(13) 0.0222(3) Uani 1 1 d . . . . .
N3B N 0.78677(13) 0.50180(12) 0.62535(12) 0.0183(3) Uani 1 1 d . . . . .
N3C N 0.49136(13) 0.68342(12) 0.60485(12) 0.0176(3) Uani 1 1 d . . . . .
C1A C 0.90476(15) 0.73152(15) 0.69448(15) 0.0193(4) Uani 1 1 d . . . . .
H1A H 0.859763 0.783903 0.653583 0.023 Uiso 1 1 calc R . . . .
C1B C 0.57959(16) 0.94871(15) 0.68051(15) 0.0212(4) Uani 1 1 d . . . . .
H1B H 0.557923 0.936846 0.745125 0.025 Uiso 1 1 calc R . . . .
C1C C 0.69988(15) 0.76119(14) 0.93564(15) 0.0186(4) Uani 1 1 d . . . . .
H1C H 0.771574 0.724858 0.917064 0.022 Uiso 1 1 calc R . . . .
C2A C 1.01210(16) 0.72841(15) 0.69849(15) 0.0209(4) Uani 1 1 d . . . . .
H2A H 1.039154 0.776744 0.660798 0.025 Uiso 1 1 calc R . . . .
C2B C 0.55770(17) 1.04913(15) 0.63802(16) 0.0231(4) Uani 1 1 d . . . . .
H2B H 0.521924 1.103150 0.672980 0.028 Uiso 1 1 calc R . . . .
C2C C 0.68177(17) 0.80315(15) 1.02114(15) 0.0220(4) Uani 1 1 d . . . . .
H2C H 0.739524 0.795495 1.058794 0.026 Uiso 1 1 calc R . . . .
C3A C 1.07821(16) 0.65086(16) 0.76057(15) 0.0223(4) Uani 1 1 d . . . . .
H3A H 1.150794 0.646706 0.765390 0.027 Uiso 1 1 calc R . . . .
C3B C 0.59060(17) 1.06667(15) 0.54214(16) 0.0236(4) Uani 1 1 d . . . . .
H3B H 0.577505 1.133145 0.511478 0.028 Uiso 1 1 calc R . . . .
C3C C 0.57416(17) 0.85713(16) 1.04868(16) 0.0240(4) Uani 1 1 d . . . . .
H3C H 0.558850 0.886810 1.105299 0.029 Uiso 1 1 calc R . . . .
C4A C 1.03597(15) 0.57976(15) 0.81525(15) 0.0202(4) Uani 1 1 d . . . . .
H4A H 1.079630 0.528215 0.857740 0.024 Uiso 1 1 calc R . . . .
C4B C 0.64305(16) 0.98471(15) 0.49229(15) 0.0212(4) Uani 1 1 d . . . . .
H4B H 0.665950 0.995714 0.427879 0.025 Uiso 1 1 calc R . . . .
C4C C 0.49042(16) 0.86627(15) 0.99141(15) 0.0215(4) Uani 1 1 d . . . . .
H4C H 0.418244 0.901574 1.009650 0.026 Uiso 1 1 calc R . . . .
C5A C 0.92633(15) 0.58573(14) 0.80632(14) 0.0165(3) Uani 1 1 d . . . . .
C5B C 0.66174(14) 0.88450(14) 0.53920(14) 0.0166(3) Uani 1 1 d . . . . .
C5C C 0.51452(15) 0.82197(13) 0.90515(14) 0.0166(3) Uani 1 1 d . . . . .
C6A C 0.87315(15) 0.51489(14) 0.85968(14) 0.0164(3) Uani 1 1 d . . . . .
C6B C 0.71402(14) 0.79335(14) 0.49220(14) 0.0169(3) Uani 1 1 d . . . . .
C6C C 0.43181(15) 0.82640(13) 0.84145(14) 0.0166(3) Uani 1 1 d . . . . .
C7A C 0.91186(16) 0.42435(14) 0.92396(14) 0.0182(4) Uani 1 1 d . . . . .
C7B C 0.74725(16) 0.77975(15) 0.39510(15) 0.0203(4) Uani 1 1 d . . . . .
C7C C 0.31941(15) 0.88516(14) 0.83734(14) 0.0184(4) Uani 1 1 d . . . . .
C8A C 1.02798(16) 0.37046(15) 0.95274(15) 0.0231(4) Uani 1 1 d . . . . .
H8AA H 1.052157 0.414839 0.984090 0.035 Uiso 1 1 calc GR . . . .
H8AB H 1.075123 0.352719 0.896455 0.035 Uiso 1 1 calc GR . . . .
H8AC H 1.030604 0.309504 0.996012 0.035 Uiso 1 1 calc GR . . . .
C8B C 0.7417(2) 0.85870(17) 0.30871(16) 0.0295(5) Uani 1 1 d . . . . .
H8BA H 0.793262 0.893721 0.312968 0.044 Uiso 1 1 calc GR . . . .
H8BB H 0.668898 0.906935 0.306456 0.044 Uiso 1 1 calc GR . . . .
H8BC H 0.759270 0.825958 0.251434 0.044 Uiso 1 1 calc GR . . . .
C8C C 0.25260(16) 0.96167(15) 0.90234(16) 0.0227(4) Uani 1 1 d . . . . .
H8CA H 0.239022 0.926517 0.964145 0.034 Uiso 1 1 calc GR . . . .
H8CB H 0.183965 1.000258 0.874737 0.034 Uiso 1 1 calc GR . . . .
H8CC H 0.292147 1.007101 0.909653 0.034 Uiso 1 1 calc GR . . . .
C9A C 0.81972(18) 0.29764(15) 1.02329(16) 0.0260(4) Uani 1 1 d . . . . .
H9AA H 0.792147 0.253992 0.994163 0.039 Uiso 1 1 calc GR . . . .
H9AB H 0.773116 0.319682 1.078725 0.039 Uiso 1 1 calc GR . . . .
H9AC H 0.892841 0.260732 1.042463 0.039 Uiso 1 1 calc GR . . . .
C9B C 0.83106(19) 0.62079(17) 0.30572(16) 0.0284(4) Uani 1 1 d . . . . .
H9BA H 0.813222 0.558431 0.314111 0.043 Uiso 1 1 calc GR . . . .
H9BB H 0.909179 0.605568 0.296132 0.043 Uiso 1 1 calc GR . . . .
H9BC H 0.796355 0.664475 0.250655 0.043 Uiso 1 1 calc GR . . . .
C9C C 0.16765(16) 0.90456(16) 0.72381(17) 0.0236(4) Uani 1 1 d . . . . .
H9CA H 0.127676 0.857331 0.744721 0.035 Uiso 1 1 calc GR . . . .
H9CB H 0.171250 0.917528 0.654833 0.035 Uiso 1 1 calc GR . . . .
H9CC H 0.131035 0.967470 0.749837 0.035 Uiso 1 1 calc GR . . . .
C10A C 0.82139(16) 0.38936(14) 0.95197(14) 0.0195(4) Uani 1 1 d . . . . .
C10B C 0.79113(16) 0.67367(15) 0.39350(15) 0.0206(4) Uani 1 1 d . . . . .
C10C C 0.28192(15) 0.85972(14) 0.75834(14) 0.0175(4) Uani 1 1 d . . . . .
C11A C 0.73272(15) 0.45906(14) 0.90089(14) 0.0174(4) Uani 1 1 d . . . . .
C11B C 0.78452(15) 0.62826(14) 0.48947(14) 0.0171(3) Uani 1 1 d . . . . .
C11C C 0.37322(14) 0.78744(14) 0.71700(14) 0.0167(3) Uani 1 1 d . . . . .
C12A C 0.62288(16) 0.45637(14) 0.89000(15) 0.0188(4) Uani 1 1 d . . . . .
C12B C 0.82625(15) 0.52243(14) 0.53363(14) 0.0181(4) Uani 1 1 d . . . . .
C12C C 0.38615(15) 0.73546(14) 0.63282(14) 0.0172(4) Uani 1 1 d . . . . .
C13A C 0.57265(17) 0.39262(15) 0.95052(16) 0.0239(4) Uani 1 1 d . . . . .
H13A H 0.609589 0.348623 1.001570 0.029 Uiso 1 1 calc R . . . .
C13B C 0.90861(16) 0.44701(15) 0.48872(15) 0.0216(4) Uani 1 1 d . . . . .
H13B H 0.932457 0.461096 0.425064 0.026 Uiso 1 1 calc R . . . .
C13C C 0.29864(16) 0.73660(16) 0.58074(16) 0.0228(4) Uani 1 1 d . . . . .
H13C H 0.226705 0.770063 0.601221 0.027 Uiso 1 1 calc R . . . .
C14A C 0.46822(18) 0.39539(16) 0.93408(17) 0.0282(5) Uani 1 1 d . . . . .
H14A H 0.434336 0.353666 0.974248 0.034 Uiso 1 1 calc R . . . .
C14B C 0.95416(17) 0.35136(15) 0.53992(16) 0.0238(4) Uani 1 1 d . . . . .
H14B H 1.010427 0.301416 0.511720 0.029 Uiso 1 1 calc R . . . .
C14C C 0.31927(17) 0.68823(18) 0.49941(17) 0.0276(4) Uani 1 1 d . . . . .
H14C H 0.261490 0.688941 0.464960 0.033 Uiso 1 1 calc R . . . .
C15A C 0.41456(18) 0.46024(17) 0.85790(19) 0.0313(5) Uani 1 1 d . . . . .
H15A H 0.344358 0.463048 0.845393 0.038 Uiso 1 1 calc R . . . .
C15B C 0.91477(17) 0.33122(15) 0.63354(16) 0.0240(4) Uani 1 1 d . . . . .
H15B H 0.943881 0.267702 0.669404 0.029 Uiso 1 1 calc R . . . .
C15C C 0.42698(18) 0.63842(17) 0.46932(17) 0.0268(4) Uani 1 1 d . . . . .
H15C H 0.443127 0.606815 0.413783 0.032 Uiso 1 1 calc R . . . .
C16A C 0.46819(18) 0.52111(17) 0.80054(18) 0.0292(5) Uani 1 1 d . . . . .
H16A H 0.432147 0.564710 0.748871 0.035 Uiso 1 1 calc R . . . .
C16B C 0.83105(17) 0.40789(14) 0.67245(15) 0.0214(4) Uani 1 1 d . . . . .
H16B H 0.803821 0.393552 0.734921 0.026 Uiso 1 1 calc R . . . .
C16C C 0.50952(16) 0.63750(15) 0.52497(15) 0.0218(4) Uani 1 1 d . . . . .
H16C H 0.581694 0.603088 0.505928 0.026 Uiso 1 1 calc R . . . .
C1 C 0.0596(2) 1.0078(2) 0.1152(2) 0.0454(7) Uani 1 1 d . . . . .
H1 H -0.006396 1.044107 0.087187 0.054 Uiso 1 1 calc R . . . .
C2 C 0.0894(3) 0.9038(3) 0.1345(2) 0.0505(8) Uani 1 1 d . . . . .
H2 H 0.043392 0.869783 0.120034 0.061 Uiso 1 1 calc R . . . .
C3 C 0.1895(3) 0.8480(2) 0.1764(2) 0.0562(9) Uani 1 1 d . . . . .
H3 H 0.210551 0.777131 0.189527 0.067 Uiso 1 1 calc R . . . .
C4 C 0.2563(3) 0.9011(3) 0.1977(2) 0.0507(7) Uani 1 1 d . . . . .
H4 H 0.322816 0.865680 0.225167 0.061 Uiso 1 1 calc R . . . .
C5 C 0.2243(3) 1.0055(3) 0.1782(2) 0.0492(7) Uani 1 1 d . . . . .
H5 H 0.268947 1.040580 0.193177 0.059 Uiso 1 1 calc R . . . .
C6 C 0.1261(2) 1.0590(2) 0.1366(2) 0.0438(6) Uani 1 1 d . . . . .
H6 H 0.105180 1.129874 0.123178 0.053 Uiso 1 1 calc R . . . .
C7 C 0.9486(2) 0.93101(17) 0.48586(19) 0.0318(5) Uani 1 1 d . . . . .
H7 H 0.914346 0.884650 0.476253 0.038 Uiso 1 1 calc R . . . .
C8 C 0.90468(19) 0.99687(18) 0.55412(19) 0.0319(5) Uani 1 1 d . . . . .
H8 H 0.840825 0.994910 0.590444 0.038 Uiso 1 1 calc R . . . .
C9 C 0.9562(2) 1.06588(18) 0.56823(19) 0.0331(5) Uani 1 1 d . . . . .
H9 H 0.926732 1.110192 0.614125 0.040 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 N1A 2.6975(16) . ?
La1 N1B 2.7902(18) . ?
La1 N1C 2.7769(18) . ?
La1 N2A 2.5229(19) . ?
La1 N2B 2.5298(17) . ?
La1 N2C 2.5182(18) . ?
La1 N3A 2.7663(18) . ?
La1 N3B 2.7899(19) . ?
La1 N3C 2.7374(18) . ?
N1A C1A 1.342(2) . ?
N1A C5A 1.360(3) . ?
N1B C1B 1.343(2) . ?
N1B C5B 1.360(3) . ?
N1C C1C 1.343(2) . ?
N1C C5C 1.363(2) . ?
N2A C6A 1.367(2) . ?
N2A C11A 1.367(2) . ?
N2B C6B 1.369(2) . ?
N2B C11B 1.364(2) . ?
N2C C6C 1.366(2) . ?
N2C C11C 1.365(2) . ?
N3A C12A 1.361(3) . ?
N3A C16A 1.345(3) . ?
N3B C12B 1.362(3) . ?
N3B C16B 1.343(3) . ?
N3C C12C 1.363(2) . ?
N3C C16C 1.344(3) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.381(3) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.385(3) . ?
C1C H1C 0.9300 . ?
C1C C2C 1.387(3) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.386(3) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.382(3) . ?
C2C H2C 0.9300 . ?
C2C C3C 1.393(3) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.381(3) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.380(3) . ?
C3C H3C 0.9300 . ?
C3C C4C 1.380(3) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.410(3) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.406(3) . ?
C4C H4C 0.9300 . ?
C4C C5C 1.410(3) . ?
C5A C6A 1.457(3) . ?
C5B C6B 1.456(3) . ?
C5C C6C 1.448(3) . ?
C6A C7A 1.412(3) . ?
C6B C7B 1.413(3) . ?
C6C C7C 1.416(3) . ?
C7A C8A 1.508(3) . ?
C7A C10A 1.408(3) . ?
C7B C8B 1.500(3) . ?
C7B C10B 1.405(3) . ?
C7C C8C 1.503(3) . ?
C7C C10C 1.398(3) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C8C H8CA 0.9600 . ?
C8C H8CB 0.9600 . ?
C8C H8CC 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C9A C10A 1.505(3) . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C9B C10B 1.498(3) . ?
C9C H9CA 0.9600 . ?
C9C H9CB 0.9600 . ?
C9C H9CC 0.9600 . ?
C9C C10C 1.503(3) . ?
C10A C11A 1.414(3) . ?
C10B C11B 1.408(3) . ?
C10C C11C 1.416(3) . ?
C11A C12A 1.458(3) . ?
C11B C12B 1.457(3) . ?
C11C C12C 1.454(3) . ?
C12A C13A 1.403(3) . ?
C12B C13B 1.404(3) . ?
C12C C13C 1.408(3) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.381(3) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.387(3) . ?
C13C H13C 0.9300 . ?
C13C C14C 1.379(3) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.377(3) . ?
C14B H14B 0.9300 . ?
C14B C15B 1.384(3) . ?
C14C H14C 0.9300 . ?
C14C C15C 1.389(3) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.383(3) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.383(3) . ?
C15C H15C 0.9300 . ?
C15C C16C 1.386(3) . ?
C16A H16A 0.9300 . ?
C16B H16B 0.9300 . ?
C16C H16C 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.365(5) . ?
C1 C6 1.368(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.409(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.383(4) . ?
C7 C9 1.387(4) 2_776 ?
C8 H8 0.9300 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9300 . ?

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
N1A La1 N1B 84.36(6) . . ?
N1A La1 N1C 78.47(5) . . ?
N1A La1 N3A 121.60(6) . . ?
N1A La1 N3B 78.05(5) . . ?
N1A La1 N3C 153.23(5) . . ?
N1B La1 N3B 120.88(5) . . ?
N1C La1 N1B 78.05(5) . . ?
N1C La1 N3B 147.82(5) . . ?
N2A La1 N1A 61.11(6) . . ?
N2A La1 N1B 140.12(5) . . ?
N2A La1 N1C 76.10(5) . . ?
N2A La1 N2B 123.04(6) . . ?
N2A La1 N3A 60.67(5) . . ?
N2A La1 N3B 73.40(6) . . ?
N2A La1 N3C 136.16(5) . . ?
N2B La1 N1A 76.93(6) . . ?
N2B La1 N1B 60.12(6) . . ?
N2B La1 N1C 132.91(5) . . ?
N2B La1 N3A 134.97(6) . . ?
N2B La1 N3B 61.00(5) . . ?
N2B La1 N3C 76.33(5) . . ?
N2C La1 N1A 136.91(5) . . ?
N2C La1 N1B 74.68(6) . . ?
N2C La1 N1C 60.75(6) . . ?
N2C La1 N2A 116.46(6) . . ?
N2C La1 N2B 120.50(6) . . ?
N2C La1 N3A 75.93(6) . . ?
N2C La1 N3B 144.91(5) . . ?
N2C La1 N3C 61.25(5) . . ?
N3A La1 N1B 150.15(5) . . ?
N3A La1 N1C 92.10(5) . . ?
N3A La1 N3B 81.85(5) . . ?
N3C La1 N1B 83.52(6) . . ?
N3C La1 N1C 121.85(5) . . ?
N3C La1 N3A 77.91(6) . . ?
N3C La1 N3B 87.91(5) . . ?
C1A N1A La1 120.44(13) . . ?
C1A N1A C5A 119.10(16) . . ?
C5A N1A La1 120.13(12) . . ?
C1B N1B La1 122.71(13) . . ?
C1B N1B C5B 118.31(16) . . ?
C5B N1B La1 118.76(12) . . ?
C1C N1C La1 122.72(12) . . ?
C1C N1C C5C 118.53(16) . . ?
C5C N1C La1 118.33(12) . . ?
C6A N2A La1 125.51(12) . . ?
C11A N2A La1 126.77(13) . . ?
C11A N2A C6A 106.72(16) . . ?
C6B N2B La1 126.50(12) . . ?
C11B N2B La1 125.06(12) . . ?
C11B N2B C6B 106.40(16) . . ?
C6C N2C La1 126.73(12) . . ?
C11C N2C La1 125.87(12) . . ?
C11C N2C C6C 106.73(16) . . ?
C12A N3A La1 118.85(12) . . ?
C16A N3A La1 122.19(14) . . ?
C16A N3A C12A 118.19(17) . . ?
C12B N3B La1 117.56(12) . . ?
C16B N3B La1 122.78(13) . . ?
C16B N3B C12B 117.98(17) . . ?
C12C N3C La1 118.99(13) . . ?
C16C N3C La1 122.18(12) . . ?
C16C N3C C12C 118.75(17) . . ?
N1A C1A H1A 118.2 . . ?
N1A C1A C2A 123.64(19) . . ?
C2A C1A H1A 118.2 . . ?
N1B C1B H1B 118.1 . . ?
N1B C1B C2B 123.79(19) . . ?
C2B C1B H1B 118.1 . . ?
N1C C1C H1C 118.0 . . ?
N1C C1C C2C 123.92(18) . . ?
C2C C1C H1C 118.0 . . ?
C1A C2A H2A 121.1 . . ?
C1A C2A C3A 117.80(18) . . ?
C3A C2A H2A 121.1 . . ?
C1B C2B H2B 121.0 . . ?
C3B C2B C1B 118.05(19) . . ?
C3B C2B H2B 121.0 . . ?
C1C C2C H2C 121.1 . . ?
C1C C2C C3C 117.73(19) . . ?
C3C C2C H2C 121.1 . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A C2A 119.82(18) . . ?
C4A C3A H3A 120.1 . . ?
C2B C3B H3B 120.3 . . ?
C4B C3B C2B 119.46(18) . . ?
C4B C3B H3B 120.3 . . ?
C2C C3C H3C 120.2 . . ?
C4C C3C C2C 119.56(19) . . ?
C4C C3C H3C 120.2 . . ?
C3A C4A H4A 120.2 . . ?
C3A C4A C5A 119.68(19) . . ?
C5A C4A H4A 120.2 . . ?
C3B C4B H4B 120.1 . . ?
C3B C4B C5B 119.79(19) . . ?
C5B C4B H4B 120.1 . . ?
C3C C4C H4C 120.1 . . ?
C3C C4C C5C 119.84(18) . . ?
C5C C4C H4C 120.1 . . ?
N1A C5A C4A 119.92(17) . . ?
N1A C5A C6A 115.48(16) . . ?
C4A C5A C6A 124.58(18) . . ?
N1B C5B C4B 120.59(18) . . ?
N1B C5B C6B 115.59(16) . . ?
C4B C5B C6B 123.83(18) . . ?
N1C C5C C4C 120.42(18) . . ?
N1C C5C C6C 115.97(16) . . ?
C4C C5C C6C 123.60(17) . . ?
N2A C6A C5A 116.75(17) . . ?
N2A C6A C7A 110.42(16) . . ?
C7A C6A C5A 132.82(17) . . ?
N2B C6B C5B 117.28(17) . . ?
N2B C6B C7B 110.56(16) . . ?
C7B C6B C5B 132.15(17) . . ?
N2C C6C C5C 117.74(16) . . ?
N2C C6C C7C 110.41(17) . . ?
C7C C6C C5C 131.79(17) . . ?
C6A C7A C8A 127.65(18) . . ?
C10A C7A C6A 106.36(17) . . ?
C10A C7A C8A 125.88(18) . . ?
C6B C7B C8B 129.25(18) . . ?
C10B C7B C6B 105.96(17) . . ?
C10B C7B C8B 124.77(19) . . ?
C6C C7C C8C 127.82(19) . . ?
C10C C7C C6C 106.16(17) . . ?
C10C C7C C8C 126.00(17) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C10A C9A H9AA 109.5 . . ?
C10A C9A H9AB 109.5 . . ?
C10A C9A H9AC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C10B C9B H9BA 109.5 . . ?
C10B C9B H9BB 109.5 . . ?
C10B C9B H9BC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C10C C9C H9CA 109.5 . . ?
C10C C9C H9CB 109.5 . . ?
C10C C9C H9CC 109.5 . . ?
C7A C10A C9A 126.67(18) . . ?
C7A C10A C11A 105.91(17) . . ?
C11A C10A C9A 127.41(18) . . ?
C7B C10B C9B 126.12(19) . . ?
C7B C10B C11B 106.28(17) . . ?
C11B C10B C9B 127.53(19) . . ?
C7C C10C C9C 125.71(17) . . ?
C7C C10C C11C 106.39(16) . . ?
C11C C10C C9C 127.86(18) . . ?
N2A C11A C10A 110.56(17) . . ?
N2A C11A C12A 117.48(17) . . ?
C10A C11A C12A 131.56(17) . . ?
N2B C11B C10B 110.76(17) . . ?
N2B C11B C12B 117.54(17) . . ?
C10B C11B C12B 131.52(18) . . ?
N2C C11C C10C 110.30(17) . . ?
N2C C11C C12C 117.59(16) . . ?
C10C C11C C12C 132.09(17) . . ?
N3A C12A C11A 115.38(17) . . ?
N3A C12A C13A 120.47(18) . . ?
C13A C12A C11A 124.15(19) . . ?
N3B C12B C11B 115.88(17) . . ?
N3B C12B C13B 121.04(18) . . ?
C13B C12B C11B 122.88(18) . . ?
N3C C12C C11C 115.70(17) . . ?
N3C C12C C13C 119.96(18) . . ?
C13C C12C C11C 124.33(17) . . ?
C12A C13A H13A 120.1 . . ?
C14A C13A C12A 119.8(2) . . ?
C14A C13A H13A 120.1 . . ?
C12B C13B H13B 120.2 . . ?
C14B C13B C12B 119.55(19) . . ?
C14B C13B H13B 120.2 . . ?
C12C C13C H13C 119.9 . . ?
C14C C13C C12C 120.18(19) . . ?
C14C C13C H13C 119.9 . . ?
C13A C14A H14A 120.2 . . ?
C15A C14A C13A 119.63(19) . . ?
C15A C14A H14A 120.2 . . ?
C13B C14B H14B 120.4 . . ?
C15B C14B C13B 119.12(18) . . ?
C15B C14B H14B 120.4 . . ?
C13C C14C H14C 120.2 . . ?
C13C C14C C15C 119.53(19) . . ?
C15C C14C H14C 120.2 . . ?
C14A C15A H15A 121.0 . . ?
C14A C15A C16A 118.0(2) . . ?
C16A C15A H15A 121.0 . . ?
C14B C15B H15B 120.8 . . ?
C16B C15B C14B 118.37(19) . . ?
C16B C15B H15B 120.8 . . ?
C14C C15C H15C 121.2 . . ?
C16C C15C C14C 117.67(19) . . ?
C16C C15C H15C 121.2 . . ?
N3A C16A C15A 123.9(2) . . ?
N3A C16A H16A 118.1 . . ?
C15A C16A H16A 118.1 . . ?
N3B C16B C15B 123.87(19) . . ?
N3B C16B H16B 118.1 . . ?
C15B C16B H16B 118.1 . . ?
N3C C16C C15C 123.84(19) . . ?
N3C C16C H16C 118.1 . . ?
C15C C16C H16C 118.1 . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.6(3) . . ?
C6 C1 H1 119.7 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C9 120.0(2) . 2_776 ?
C9 C7 H7 120.0 2_776 . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C9 C8 120.2(2) 2_776 . ?
C7 C9 H9 119.9 2_776 . ?
C8 C9 H9 119.9 . . ?

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
La1 N1A C1A C2A -173.74(15) . . . . ?
La1 N1A C5A C4A 175.21(13) . . . . ?
La1 N1A C5A C6A -6.3(2) . . . . ?
La1 N1B C1B C2B -174.82(15) . . . . ?
La1 N1B C5B C4B 175.82(14) . . . . ?
La1 N1B C5B C6B -3.9(2) . . . . ?
La1 N1C C1C C2C -173.17(14) . . . . ?
La1 N1C C5C C4C 173.30(13) . . . . ?
La1 N1C C5C C6C -5.6(2) . . . . ?
La1 N2A C6A C5A 9.9(2) . . . . ?
La1 N2A C6A C7A -168.66(11) . . . . ?
La1 N2A C11A C10A 169.60(12) . . . . ?
La1 N2A C11A C12A -4.0(2) . . . . ?
La1 N2B C6B C5B 15.8(2) . . . . ?
La1 N2B C6B C7B -163.59(12) . . . . ?
La1 N2B C11B C10B 163.12(12) . . . . ?
La1 N2B C11B C12B -21.1(2) . . . . ?
La1 N2C C6C C5C -7.3(2) . . . . ?
La1 N2C C6C C7C 170.11(12) . . . . ?
La1 N2C C11C C10C -170.62(12) . . . . ?
La1 N2C C11C C12C 7.9(2) . . . . ?
La1 N3A C12A C11A -10.6(2) . . . . ?
La1 N3A C12A C13A 169.66(15) . . . . ?
La1 N3A C16A C15A -169.13(19) . . . . ?
La1 N3B C12B C11B -7.7(2) . . . . ?
La1 N3B C12B C13B 167.39(14) . . . . ?
La1 N3B C16B C15B -164.42(15) . . . . ?
La1 N3C C12C C11C 6.3(2) . . . . ?
La1 N3C C12C C13C -173.94(14) . . . . ?
La1 N3C C16C C15C 175.62(16) . . . . ?
N1A C1A C2A C3A -0.8(3) . . . . ?
N1A C5A C6A N2A -1.6(2) . . . . ?
N1A C5A C6A C7A 176.57(19) . . . . ?
N1B C1B C2B C3B -0.4(3) . . . . ?
N1B C5B C6B N2B -6.4(2) . . . . ?
N1B C5B C6B C7B 172.81(19) . . . . ?
N1C C1C C2C C3C 0.2(3) . . . . ?
N1C C5C C6C N2C 8.2(2) . . . . ?
N1C C5C C6C C7C -168.59(19) . . . . ?
N2A C6A C7A C8A 174.79(18) . . . . ?
N2A C6A C7A C10A -1.4(2) . . . . ?
N2A C11A C12A N3A 9.6(3) . . . . ?
N2A C11A C12A C13A -170.63(19) . . . . ?
N2B C6B C7B C8B -178.4(2) . . . . ?
N2B C6B C7B C10B 0.3(2) . . . . ?
N2B C11B C12B N3B 17.9(2) . . . . ?
N2B C11B C12B C13B -157.08(18) . . . . ?
N2C C6C C7C C8C -177.77(18) . . . . ?
N2C C6C C7C C10C 0.9(2) . . . . ?
N2C C11C C12C N3C -9.0(2) . . . . ?
N2C C11C C12C C13C 171.24(18) . . . . ?
N3A C12A C13A C14A 0.0(3) . . . . ?
N3B C12B C13B C14B -3.0(3) . . . . ?
N3C C12C C13C C14C -2.3(3) . . . . ?
C1A N1A C5A C4A 1.7(3) . . . . ?
C1A N1A C5A C6A -179.87(17) . . . . ?
C1A C2A C3A C4A 0.4(3) . . . . ?
C1B N1B C5B C4B 1.0(3) . . . . ?
C1B N1B C5B C6B -178.67(17) . . . . ?
C1B C2B C3B C4B 0.3(3) . . . . ?
C1C N1C C5C C4C 0.5(3) . . . . ?
C1C N1C C5C C6C -178.39(16) . . . . ?
C1C C2C C3C C4C 0.5(3) . . . . ?
C2A C3A C4A C5A 1.0(3) . . . . ?
C2B C3B C4B C5B 0.4(3) . . . . ?
C2C C3C C4C C5C -0.7(3) . . . . ?
C3A C4A C5A N1A -2.1(3) . . . . ?
C3A C4A C5A C6A 179.63(18) . . . . ?
C3B C4B C5B N1B -1.1(3) . . . . ?
C3B C4B C5B C6B 178.53(18) . . . . ?
C3C C4C C5C N1C 0.2(3) . . . . ?
C3C C4C C5C C6C 179.02(18) . . . . ?
C4A C5A C6A N2A 176.78(17) . . . . ?
C4A C5A C6A C7A -5.1(3) . . . . ?
C4B C5B C6B N2B 173.93(17) . . . . ?
C4B C5B C6B C7B -6.9(3) . . . . ?
C4C C5C C6C N2C -170.70(18) . . . . ?
C4C C5C C6C C7C 12.5(3) . . . . ?
C5A N1A C1A C2A -0.2(3) . . . . ?
C5A C6A C7A C8A -3.4(3) . . . . ?
C5A C6A C7A C10A -179.6(2) . . . . ?
C5B N1B C1B C2B -0.2(3) . . . . ?
C5B C6B C7B C8B 2.4(4) . . . . ?
C5B C6B C7B C10B -178.93(19) . . . . ?
C5C N1C C1C C2C -0.8(3) . . . . ?
C5C C6C C7C C8C -0.8(3) . . . . ?
C5C C6C C7C C10C 177.91(19) . . . . ?
C6A N2A C11A C10A 0.6(2) . . . . ?
C6A N2A C11A C12A -172.94(16) . . . . ?
C6A C7A C10A C9A -177.20(18) . . . . ?
C6A C7A C10A C11A 1.7(2) . . . . ?
C6B N2B C11B C10B -1.5(2) . . . . ?
C6B N2B C11B C12B 174.27(16) . . . . ?
C6B C7B C10B C9B 175.93(19) . . . . ?
C6B C7B C10B C11B -1.2(2) . . . . ?
C6C N2C C11C C10C 0.4(2) . . . . ?
C6C N2C C11C C12C 178.98(16) . . . . ?
C6C C7C C10C C9C -178.62(18) . . . . ?
C6C C7C C10C C11C -0.6(2) . . . . ?
C7A C10A C11A N2A -1.5(2) . . . . ?
C7A C10A C11A C12A 170.9(2) . . . . ?
C7B C10B C11B N2B 1.7(2) . . . . ?
C7B C10B C11B C12B -173.29(19) . . . . ?
C7C C10C C11C N2C 0.1(2) . . . . ?
C7C C10C C11C C12C -178.12(19) . . . . ?
C8A C7A C10A C9A 6.5(3) . . . . ?
C8A C7A C10A C11A -174.60(18) . . . . ?
C8B C7B C10B C9B -5.3(3) . . . . ?
C8B C7B C10B C11B 177.58(19) . . . . ?
C8C C7C C10C C9C 0.1(3) . . . . ?
C8C C7C C10C C11C 178.11(18) . . . . ?
C9A C10A C11A N2A 177.42(19) . . . . ?
C9A C10A C11A C12A -10.2(3) . . . . ?
C9B C10B C11B N2B -175.36(19) . . . . ?
C9B C10B C11B C12B 9.7(4) . . . . ?
C9C C10C C11C N2C 178.06(18) . . . . ?
C9C C10C C11C C12C -0.2(3) . . . . ?
C10A C11A C12A N3A -162.3(2) . . . . ?
C10A C11A C12A C13A 17.5(3) . . . . ?
C10B C11B C12B N3B -167.45(19) . . . . ?
C10B C11B C12B C13B 17.6(3) . . . . ?
C10C C11C C12C N3C 169.18(19) . . . . ?
C10C C11C C12C C13C -10.6(3) . . . . ?
C11A N2A C6A C5A 179.06(16) . . . . ?
C11A N2A C6A C7A 0.5(2) . . . . ?
C11A C12A C13A C14A -179.8(2) . . . . ?
C11B N2B C6B C5B -179.93(16) . . . . ?
C11B N2B C6B C7B 0.7(2) . . . . ?
C11B C12B C13B C14B 171.69(19) . . . . ?
C11C N2C C6C C5C -178.31(16) . . . . ?
C11C N2C C6C C7C -0.9(2) . . . . ?
C11C C12C C13C C14C 177.5(2) . . . . ?
C12A N3A C16A C15A 0.7(4) . . . . ?
C12A C13A C14A C15A 0.5(3) . . . . ?
C12B N3B C16B C15B 0.4(3) . . . . ?
C12B C13B C14B C15B 2.1(3) . . . . ?
C12C N3C C16C C15C -1.0(3) . . . . ?
C12C C13C C14C C15C 0.0(3) . . . . ?
C13A C14A C15A C16A -0.3(4) . . . . ?
C13B C14B C15B C16B 0.0(3) . . . . ?
C13C C14C C15C C16C 1.7(3) . . . . ?
C14A C15A C16A N3A -0.3(4) . . . . ?
C14B C15B C16B N3B -1.3(3) . . . . ?
C14C C15C C16C N3C -1.3(3) . . . . ?
C16A N3A C12A C11A 179.20(19) . . . . ?
C16A N3A C12A C13A -0.5(3) . . . . ?
C16B N3B C12B C11B -173.33(17) . . . . ?
C16B N3B C12B C13B 1.7(3) . . . . ?
C16C N3C C12C C11C -177.02(17) . . . . ?
C16C N3C C12C C13C 2.8(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C7 C8 C9 C7 0.0(4) . . . 2_776 ?
C9 C7 C8 C9 0.0(4) 2_776 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_p1bar_a             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.920 Why?  
RESPONSE: The single axis of collection at MX1 beamline can lead to poor
completion and redundancy.

;

_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_james_eu_june18_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1904930'
loop_
_audit_author_name
_audit_author_address
'Hasti Iranmanesh'
;UNSW Sydney
Australia
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;
_audit_creation_date             2019-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C51 H42 Eu N9 O6), H2 O'
_chemical_formula_sum            'C102 H86 Eu2 N18 O13'
_chemical_formula_weight         2075.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   17.3254(12)
_cell_length_b                   13.3245(9)
_cell_length_c                   19.4895(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.717(2)
_cell_angle_gamma                90
_cell_volume                     4498.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6291
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2108
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1555
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            146595
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.200
_diffrn_ambient_temperature      99.95
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Photon II detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoated I\mS 3.0 Microfocus source'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5611
_reflns_number_total             7935
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         7935
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+13.5680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1252
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O1C-C8C = O1C'-C8C'
 1.2 with sigma of 0.02
 O2C'-C8C' = O2C-C8C
 1.35 with sigma of 0.02
 C9C'-O2C' = C9C-O2C
 1.47 with sigma of 0.02
 C8C'-C9C'
 2.36 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C8C') = Uanis(C8C)
4. Rigid body (RIGU) restrains
 C8C, O1C, O2C, C9C, C9C', O2C', C8C', O1C'
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: O2C'(0.4) C8C(0.6) C8C'(0.4) O1C'(0.4) C9C'(0.4) H9CA(0.4)
 H9CB(0.4) H9CC(0.4) O1(0.5) H1D(0.5) H1E(0.5) O2C(0.6) O1C(0.6) C9C(0.6)
 H9CD(0.6) H9CE(0.6) H9CF(0.6)
6.a Free rotating group:
 O1(H1D,H1E)
6.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C17B(H17B), C14A(H14A), C17A(H17A), C4A(H4A), C2A(H2A), C1C(H1C),
 C4C(H4C), C2C(H2C), C16B(H16B), C17C(H17C), C14B(H14B), C15A(H15A), C1B(H1B),
 C3C(H3C), C16A(H16A), C15C(H15C), C14C(H14C), C16C(H16C), C15B(H15B), C3A(H3A),
  C4B(H4B), C2B(H2B), C3B(H3B)
6.c Idealised Me refined with riding coordinates:
 C9C(H9CD,H9CE,H9CF)
6.d Idealised Me refined as rotating group:
 C11B(H11A,H11B,H11C), C11C(H11D,H11E,H11F), C11A(H11G,H11H,H11I), C9B(H9BA,
 H9BB,H9BC), C9A(H9AA,H9AB,H9AC), C9C'(H9CA,H9CB,H9CC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Eu01 Eu 0.30699(2) 0.32494(2) 0.45987(2) 0.03374(11) Uani 1 1 d . . . . .
N3B N 0.4563(3) 0.2888(4) 0.4502(3) 0.0421(13) Uani 1 1 d . . . . .
N1C N 0.3585(4) 0.4153(4) 0.5730(3) 0.0450(14) Uani 1 1 d . . . . .
N3A N 0.2978(3) 0.1578(4) 0.3879(3) 0.0402(13) Uani 1 1 d . . . . .
N2C N 0.2213(3) 0.4434(4) 0.5132(3) 0.0419(13) Uani 1 1 d . . . . .
N2B N 0.3596(3) 0.1942(4) 0.5333(3) 0.0394(13) Uani 1 1 d . . . . .
N2A N 0.3342(3) 0.3365(4) 0.3382(2) 0.0347(12) Uani 1 1 d . . . . .
N1B N 0.2095(3) 0.2215(4) 0.5392(3) 0.0459(14) Uani 1 1 d . . . . .
N1A N 0.3446(3) 0.5059(4) 0.4100(3) 0.0422(13) Uani 1 1 d . . . . .
O2B O 0.4171(4) -0.0238(4) 0.7083(3) 0.083(2) Uani 1 1 d . . . . .
N3C N 0.1738(3) 0.3604(5) 0.3972(3) 0.0480(15) Uani 1 1 d . . . . .
C6A C 0.3557(4) 0.4197(5) 0.3034(3) 0.0411(16) Uani 1 1 d . . . . .
C5A C 0.3488(4) 0.5150(5) 0.3404(3) 0.0421(16) Uani 1 1 d . . . . .
C12B C 0.4351(4) 0.1631(5) 0.5340(3) 0.0387(15) Uani 1 1 d . . . . .
O1A O 0.4428(4) 0.5365(6) 0.1965(3) 0.090(2) Uani 1 1 d . . . . .
C13B C 0.4856(4) 0.2066(5) 0.4833(3) 0.0416(16) Uani 1 1 d . . . . .
O1B O 0.2936(4) -0.0358(5) 0.6740(3) 0.0819(18) Uani 1 1 d . . . . .
C13C C 0.1301(4) 0.4385(5) 0.4194(3) 0.0466(17) Uani 1 1 d . . . . .
C6B C 0.3233(4) 0.1452(5) 0.5839(3) 0.0411(16) Uani 1 1 d . . . . .
C1A C 0.3373(4) 0.5904(5) 0.4468(4) 0.0505(18) Uani 1 1 d . . . . .
H1A H 0.335941 0.585134 0.495432 0.061 Uiso 1 1 calc R . . . .
C13A C 0.3200(4) 0.1599(5) 0.3211(3) 0.0444(17) Uani 1 1 d . . . . .
O2A O 0.4058(4) 0.4204(5) 0.1210(3) 0.089(2) Uani 1 1 d . . . . .
C12A C 0.3418(4) 0.2567(5) 0.2948(3) 0.0411(16) Uani 1 1 d . . . . .
C17B C 0.5015(4) 0.3344(6) 0.4039(3) 0.0503(18) Uani 1 1 d . . . . .
H17B H 0.481198 0.391289 0.380410 0.060 Uiso 1 1 calc R . . . .
C5C C 0.3047(5) 0.4623(5) 0.6116(3) 0.0500(18) Uani 1 1 d . . . . .
C7B C 0.3760(5) 0.0805(5) 0.6179(3) 0.0476(18) Uani 1 1 d . . . . .
C12C C 0.1565(4) 0.4847(5) 0.4825(4) 0.0507(18) Uani 1 1 d . . . . .
C10B C 0.4484(4) 0.0941(5) 0.5881(4) 0.0476(18) Uani 1 1 d . . . . .
C14A C 0.3193(5) 0.0698(6) 0.2831(4) 0.058(2) Uani 1 1 d . . . . .
H14A H 0.335848 0.070105 0.236852 0.069 Uiso 1 1 calc R . . . .
C6C C 0.2361(5) 0.4928(5) 0.5727(3) 0.0488(18) Uani 1 1 d . . . . .
C17A C 0.2757(4) 0.0699(5) 0.4154(4) 0.0454(17) Uani 1 1 d . . . . .
H17A H 0.261690 0.069002 0.462396 0.055 Uiso 1 1 calc R . . . .
C7A C 0.3783(4) 0.3922(6) 0.2360(3) 0.0507(19) Uani 1 1 d . . . . .
C10A C 0.3691(4) 0.2879(6) 0.2303(3) 0.0501(18) Uani 1 1 d . . . . .
C4A C 0.3434(4) 0.6084(5) 0.3090(4) 0.0523(19) Uani 1 1 d . . . . .
H4A H 0.346623 0.613308 0.260538 0.063 Uiso 1 1 calc R . . . .
C5B C 0.2414(4) 0.1676(5) 0.5911(4) 0.0517(18) Uani 1 1 d . . . . .
C2A C 0.3314(5) 0.6845(5) 0.4176(4) 0.063(2) Uani 1 1 d . . . . .
H2A H 0.326046 0.742561 0.445440 0.075 Uiso 1 1 calc R . . . .
C1C C 0.4259(5) 0.3905(6) 0.6034(4) 0.0536(19) Uani 1 1 d . . . . .
H1C H 0.463937 0.358132 0.576562 0.064 Uiso 1 1 calc R . . . .
C10C C 0.1304(5) 0.5658(6) 0.5225(4) 0.066(2) Uani 1 1 d . . . . .
C4C C 0.3169(5) 0.4785(6) 0.6808(4) 0.066(2) Uani 1 1 d . . . . .
H4C H 0.277678 0.507742 0.708007 0.079 Uiso 1 1 calc R . . . .
C2C C 0.4427(5) 0.4094(6) 0.6712(4) 0.065(2) Uani 1 1 d . . . . .
H2C H 0.491844 0.393498 0.690379 0.078 Uiso 1 1 calc R . . . .
C7C C 0.1798(6) 0.5707(6) 0.5799(4) 0.067(2) Uani 1 1 d . . . . .
C8B C 0.3577(5) 0.0055(6) 0.6698(4) 0.060(2) Uani 1 1 d . . . . .
C16B C 0.5750(4) 0.3040(6) 0.3884(4) 0.057(2) Uani 1 1 d . . . . .
H16B H 0.605469 0.340631 0.356903 0.069 Uiso 1 1 calc R . . . .
C17C C 0.1491(4) 0.3089(7) 0.3426(3) 0.059(2) Uani 1 1 d . . . . .
H17C H 0.179507 0.253737 0.327868 0.071 Uiso 1 1 calc R . . . .
C14B C 0.5586(4) 0.1697(6) 0.4672(4) 0.0565(19) Uani 1 1 d . . . . .
H14B H 0.577617 0.110550 0.488764 0.068 Uiso 1 1 calc R . . . .
C15A C 0.2952(5) -0.0172(6) 0.3119(4) 0.061(2) Uani 1 1 d . . . . .
H15A H 0.294224 -0.077113 0.285441 0.073 Uiso 1 1 calc R . . . .
C1B C 0.1337(5) 0.2414(6) 0.5414(4) 0.064(2) Uani 1 1 d . . . . .
H1B H 0.111141 0.277372 0.504179 0.077 Uiso 1 1 calc R . . . .
C11B C 0.5264(4) 0.0477(6) 0.6074(4) 0.063(2) Uani 1 1 d . . . . .
H11A H 0.542616 0.001914 0.570934 0.094 Uiso 1 1 calc GR . . . .
H11B H 0.521762 0.010419 0.650484 0.094 Uiso 1 1 calc GR . . . .
H11C H 0.564929 0.101025 0.613109 0.094 Uiso 1 1 calc GR . . . .
C3C C 0.3866(6) 0.4517(7) 0.7099(4) 0.076(3) Uani 1 1 d . . . . .
H3C H 0.395754 0.462897 0.757500 0.091 Uiso 1 1 calc R . . . .
C16A C 0.2722(4) -0.0193(5) 0.3792(4) 0.057(2) Uani 1 1 d . . . . .
H16A H 0.254640 -0.079530 0.399889 0.069 Uiso 1 1 calc R . . . .
C8A C 0.4116(5) 0.4587(8) 0.1852(4) 0.066(2) Uani 1 1 d . . . . .
C15C C 0.0400(5) 0.4103(7) 0.3266(4) 0.069(2) Uani 1 1 d . . . . .
H15C H -0.005634 0.428146 0.301981 0.082 Uiso 1 1 calc R . . . .
C14C C 0.0627(5) 0.4647(6) 0.3822(4) 0.065(2) Uani 1 1 d . . . . .
H14C H 0.032911 0.520845 0.396132 0.078 Uiso 1 1 calc R . . . .
C16C C 0.0828(4) 0.3300(7) 0.3061(4) 0.064(2) Uani 1 1 d . . . . .
H16C H 0.067263 0.290120 0.267895 0.077 Uiso 1 1 calc R . . . .
C15B C 0.6031(5) 0.2195(7) 0.4196(5) 0.067(2) Uani 1 1 d . . . . .
H15B H 0.652987 0.195124 0.408671 0.080 Uiso 1 1 calc R . . . .
C11C C 0.0612(7) 0.6379(7) 0.5030(5) 0.101(4) Uani 1 1 d . . . . .
H11D H 0.067448 0.662270 0.455988 0.151 Uiso 1 1 calc GR . . . .
H11E H 0.060701 0.695033 0.534684 0.151 Uiso 1 1 calc GR . . . .
H11F H 0.012359 0.601120 0.506334 0.151 Uiso 1 1 calc GR . . . .
C3A C 0.3337(5) 0.6923(6) 0.3470(4) 0.065(2) Uani 1 1 d . . . . .
H3A H 0.328433 0.755797 0.325305 0.078 Uiso 1 1 calc R . . . .
C11A C 0.3863(5) 0.2216(7) 0.1683(4) 0.074(3) Uani 1 1 d . . . . .
H11G H 0.423245 0.169227 0.181717 0.112 Uiso 1 1 calc GR . . . .
H11H H 0.408405 0.262751 0.131751 0.112 Uiso 1 1 calc GR . . . .
H11I H 0.338432 0.190395 0.151630 0.112 Uiso 1 1 calc GR . . . .
C9B C 0.4015(6) -0.1042(7) 0.7571(4) 0.085(3) Uani 1 1 d . . . . .
H9BA H 0.378846 -0.161615 0.732714 0.127 Uiso 1 1 calc GR . . . .
H9BB H 0.365422 -0.080183 0.791731 0.127 Uiso 1 1 calc GR . . . .
H9BC H 0.449894 -0.124861 0.779576 0.127 Uiso 1 1 calc GR . . . .
C4B C 0.1976(6) 0.1429(7) 0.6481(5) 0.084(3) Uani 1 1 d . . . . .
H4B H 0.221048 0.110413 0.686449 0.100 Uiso 1 1 calc R . . . .
C2B C 0.0870(5) 0.2131(7) 0.5940(5) 0.089(3) Uani 1 1 d . . . . .
H2B H 0.033075 0.225872 0.592605 0.107 Uiso 1 1 calc R . . . .
O2C' O 0.1793(14) 0.6351(13) 0.6880(8) 0.112(7) Uani 0.4 1 d D U P A 1
C3B C 0.1213(6) 0.1655(8) 0.6486(5) 0.095(4) Uani 1 1 d . . . . .
H3B H 0.091275 0.148051 0.687343 0.114 Uiso 1 1 calc R . . . .
C8C C 0.1844(10) 0.6409(14) 0.6385(11) 0.079(3) Uani 0.6 1 d D U P B 2
C8C' C 0.1626(19) 0.6591(19) 0.6218(11) 0.079(3) Uani 0.4 1 d D U P A 1
O1C' O 0.1290(15) 0.7355(13) 0.5996(11) 0.129(8) Uani 0.4 1 d D U P A 1
C9A C 0.4356(9) 0.4907(13) 0.0677(6) 0.166(7) Uani 1 1 d . . . . .
H9AA H 0.433289 0.457991 0.022696 0.249 Uiso 1 1 calc GR . . . .
H9AB H 0.489163 0.508556 0.078822 0.249 Uiso 1 1 calc GR . . . .
H9AC H 0.403807 0.551499 0.066739 0.249 Uiso 1 1 calc GR . . . .
C9C' C 0.201(3) 0.7333(19) 0.7214(18) 0.19(2) Uani 0.4 1 d D U P A 1
H9CA H 0.208765 0.784328 0.685960 0.287 Uiso 0.4 1 calc GR . P A 1
H9CB H 0.248541 0.724801 0.748338 0.287 Uiso 0.4 1 calc GR . P A 1
H9CC H 0.159221 0.754771 0.751701 0.287 Uiso 0.4 1 calc GR . P A 1
O1 O 0.2118(10) -0.0912(16) 0.5476(8) 0.131(7) Uani 0.5 1 d . . P . .
H1D H 0.236719 -0.067163 0.583067 0.196 Uiso 0.5 1 d G . P . .
H1E H 0.168195 -0.112226 0.564003 0.196 Uiso 0.5 1 d G . P . .
O2C O 0.1187(8) 0.6920(11) 0.6463(8) 0.112(4) Uani 0.6 1 d D U P B 2
O1C O 0.2414(7) 0.6693(8) 0.6650(6) 0.087(3) Uani 0.6 1 d D U P B 2
C9C C 0.1269(14) 0.7823(19) 0.6897(16) 0.190(14) Uani 0.6 1 d D U P B 2
H9CD H 0.097638 0.837710 0.669033 0.284 Uiso 0.6 1 calc R . P B 2
H9CE H 0.181550 0.800843 0.693285 0.284 Uiso 0.6 1 calc R . P B 2
H9CF H 0.107048 0.768153 0.735554 0.284 Uiso 0.6 1 calc R . 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
Eu01 N3B 2.640(6) . ?
Eu01 N1C 2.658(5) . ?
Eu01 N3A 2.635(5) . ?
Eu01 N2C 2.412(5) . ?
Eu01 N2B 2.425(5) . ?
Eu01 N2A 2.429(5) . ?
Eu01 N1B 2.685(5) . ?
Eu01 N1A 2.683(5) . ?
Eu01 N3C 2.639(6) . ?
N3B C13B 1.367(8) . ?
N3B C17B 1.347(9) . ?
N1C C5C 1.357(9) . ?
N1C C1C 1.344(9) . ?
N3A C13A 1.362(8) . ?
N3A C17A 1.346(8) . ?
N2C C12C 1.380(9) . ?
N2C C6C 1.354(8) . ?
N2B C12B 1.373(8) . ?
N2B C6B 1.346(8) . ?
N2A C6A 1.354(8) . ?
N2A C12A 1.366(8) . ?
N1B C5B 1.353(8) . ?
N1B C1B 1.341(9) . ?
N1A C5A 1.365(8) . ?
N1A C1A 1.342(8) . ?
O2B C8B 1.325(9) . ?
O2B C9B 1.460(10) . ?
N3C C13C 1.360(9) . ?
N3C C17C 1.333(9) . ?
C6A C5A 1.466(9) . ?
C6A C7A 1.423(9) . ?
C5A C4A 1.389(9) . ?
C12B C13B 1.448(10) . ?
C12B C10B 1.416(9) . ?
O1A C8A 1.188(10) . ?
C13B C14B 1.397(10) . ?
O1B C8B 1.245(10) . ?
C13C C12C 1.444(10) . ?
C13C C14C 1.412(10) . ?
C6B C7B 1.414(9) . ?
C6B C5B 1.458(10) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.381(10) . ?
C13A C12A 1.441(10) . ?
C13A C14A 1.410(9) . ?
O2A C8A 1.354(10) . ?
O2A C9A 1.495(13) . ?
C12A C10A 1.411(9) . ?
C17B H17B 0.9500 . ?
C17B C16B 1.374(10) . ?
C5C C6C 1.459(10) . ?
C5C C4C 1.381(9) . ?
C7B C10B 1.400(10) . ?
C7B C8B 1.459(10) . ?
C12C C10C 1.411(10) . ?
C10B C11B 1.529(10) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.356(11) . ?
C6C C7C 1.432(10) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.384(10) . ?
C7A C10A 1.403(11) . ?
C7A C8A 1.453(11) . ?
C10A C11A 1.530(10) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.352(11) . ?
C5B C4B 1.393(10) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.382(11) . ?
C1C H1C 0.9500 . ?
C1C C2C 1.372(9) . ?
C10C C7C 1.402(12) . ?
C10C C11C 1.580(12) . ?
C4C H4C 0.9500 . ?
C4C C3C 1.376(12) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.360(12) . ?
C7C C8C 1.48(2) . ?
C7C C8C' 1.47(3) . ?
C16B H16B 0.9500 . ?
C16B C15B 1.366(11) . ?
C17C H17C 0.9500 . ?
C17C C16C 1.373(10) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.383(12) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.375(11) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.366(11) . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C3C H3C 0.9500 . ?
C16A H16A 0.9500 . ?
C15C H15C 0.9500 . ?
C15C C14C 1.357(12) . ?
C15C C16C 1.365(12) . ?
C14C H14C 0.9500 . ?
C16C H16C 0.9500 . ?
C15B H15B 0.9500 . ?
C11C H11D 0.9800 . ?
C11C H11E 0.9800 . ?
C11C H11F 0.9800 . ?
C3A H3A 0.9500 . ?
C11A H11G 0.9800 . ?
C11A H11H 0.9800 . ?
C11A H11I 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C4B H4B 0.9500 . ?
C4B C3B 1.356(12) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.369(13) . ?
O2C' C8C' 1.357(18) . ?
O2C' C9C' 1.507(18) . ?
C3B H3B 0.9500 . ?
C8C O2C 1.337(15) . ?
C8C O1C 1.171(16) . ?
C8C' O1C' 1.248(17) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9C' H9CA 0.9800 . ?
C9C' H9CB 0.9800 . ?
C9C' H9CC 0.9800 . ?
O1 H1D 0.8715 . ?
O1 H1E 0.8710 . ?
O2C C9C 1.476(15) . ?
C9C H9CD 0.9800 . ?
C9C H9CE 0.9800 . ?
C9C H9CF 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
N3B Eu01 N1C 79.80(17) . . ?
N3B Eu01 N1B 124.86(17) . . ?
N3B Eu01 N1A 83.98(17) . . ?
N1C Eu01 N1B 87.81(18) . . ?
N1C Eu01 N1A 79.19(16) . . ?
N3A Eu01 N3B 81.98(16) . . ?
N3A Eu01 N1C 147.35(17) . . ?
N3A Eu01 N1B 80.70(17) . . ?
N3A Eu01 N1A 125.45(16) . . ?
N3A Eu01 N3C 81.86(17) . . ?
N2C Eu01 N3B 139.40(18) . . ?
N2C Eu01 N1C 63.11(18) . . ?
N2C Eu01 N3A 138.51(18) . . ?
N2C Eu01 N2B 116.38(17) . . ?
N2C Eu01 N2A 120.49(17) . . ?
N2C Eu01 N1B 72.09(18) . . ?
N2C Eu01 N1A 73.85(17) . . ?
N2C Eu01 N3C 62.81(18) . . ?
N2B Eu01 N3B 63.25(17) . . ?
N2B Eu01 N1C 73.48(17) . . ?
N2B Eu01 N3A 74.16(17) . . ?
N2B Eu01 N2A 123.10(17) . . ?
N2B Eu01 N1B 61.70(17) . . ?
N2B Eu01 N1A 140.16(17) . . ?
N2B Eu01 N3C 136.19(18) . . ?
N2A Eu01 N3B 74.90(16) . . ?
N2A Eu01 N1C 135.58(17) . . ?
N2A Eu01 N3A 62.96(17) . . ?
N2A Eu01 N1B 136.57(17) . . ?
N2A Eu01 N1A 62.50(16) . . ?
N2A Eu01 N3C 73.50(17) . . ?
N1A Eu01 N1B 145.83(17) . . ?
N3C Eu01 N3B 148.32(16) . . ?
N3C Eu01 N1C 125.83(18) . . ?
N3C Eu01 N1B 78.80(17) . . ?
N3C Eu01 N1A 83.50(18) . . ?
C13B N3B Eu01 118.1(4) . . ?
C17B N3B Eu01 123.0(5) . . ?
C17B N3B C13B 117.5(6) . . ?
C5C N1C Eu01 116.2(5) . . ?
C1C N1C Eu01 122.3(4) . . ?
C1C N1C C5C 118.0(6) . . ?
C13A N3A Eu01 118.4(4) . . ?
C17A N3A Eu01 122.6(4) . . ?
C17A N3A C13A 118.9(6) . . ?
C12C N2C Eu01 125.1(4) . . ?
C6C N2C Eu01 125.1(5) . . ?
C6C N2C C12C 108.8(6) . . ?
C12B N2B Eu01 125.0(4) . . ?
C6B N2B Eu01 127.3(4) . . ?
C6B N2B C12B 107.5(5) . . ?
C6A N2A Eu01 126.8(4) . . ?
C6A N2A C12A 107.4(5) . . ?
C12A N2A Eu01 125.2(4) . . ?
C5B N1B Eu01 116.7(4) . . ?
C1B N1B Eu01 122.7(4) . . ?
C1B N1B C5B 118.1(6) . . ?
C5A N1A Eu01 117.1(4) . . ?
C1A N1A Eu01 122.3(4) . . ?
C1A N1A C5A 117.6(6) . . ?
C8B O2B C9B 115.9(7) . . ?
C13C N3C Eu01 118.5(4) . . ?
C17C N3C Eu01 123.2(5) . . ?
C17C N3C C13C 118.2(6) . . ?
N2A C6A C5A 115.9(5) . . ?
N2A C6A C7A 109.4(6) . . ?
C7A C6A C5A 134.6(6) . . ?
N1A C5A C6A 114.7(5) . . ?
N1A C5A C4A 120.9(6) . . ?
C4A C5A C6A 124.4(6) . . ?
N2B C12B C13B 117.1(5) . . ?
N2B C12B C10B 110.4(6) . . ?
C10B C12B C13B 132.4(6) . . ?
N3B C13B C12B 114.8(6) . . ?
N3B C13B C14B 120.6(7) . . ?
C14B C13B C12B 124.7(7) . . ?
N3C C13C C12C 115.1(6) . . ?
N3C C13C C14C 119.1(7) . . ?
C14C C13C C12C 125.7(7) . . ?
N2B C6B C7B 109.5(6) . . ?
N2B C6B C5B 115.8(6) . . ?
C7B C6B C5B 134.7(6) . . ?
N1A C1A H1A 118.4 . . ?
N1A C1A C2A 123.3(7) . . ?
C2A C1A H1A 118.4 . . ?
N3A C13A C12A 115.9(6) . . ?
N3A C13A C14A 119.0(7) . . ?
C14A C13A C12A 125.2(7) . . ?
C8A O2A C9A 112.6(9) . . ?
N2A C12A C13A 116.7(6) . . ?
N2A C12A C10A 111.0(6) . . ?
C10A C12A C13A 132.3(6) . . ?
N3B C17B H17B 117.9 . . ?
N3B C17B C16B 124.2(7) . . ?
C16B C17B H17B 117.9 . . ?
N1C C5C C6C 113.7(6) . . ?
N1C C5C C4C 121.0(7) . . ?
C4C C5C C6C 125.3(7) . . ?
C6B C7B C8B 126.7(7) . . ?
C10B C7B C6B 107.7(6) . . ?
C10B C7B C8B 125.4(7) . . ?
N2C C12C C13C 116.6(6) . . ?
N2C C12C C10C 109.2(7) . . ?
C10C C12C C13C 134.2(7) . . ?
C12B C10B C11B 125.5(7) . . ?
C7B C10B C12B 104.8(6) . . ?
C7B C10B C11B 129.8(7) . . ?
C13A C14A H14A 119.6 . . ?
C15A C14A C13A 120.7(7) . . ?
C15A C14A H14A 119.6 . . ?
N2C C6C C5C 117.0(6) . . ?
N2C C6C C7C 108.3(7) . . ?
C7C C6C C5C 134.6(7) . . ?
N3A C17A H17A 118.1 . . ?
N3A C17A C16A 123.7(7) . . ?
C16A C17A H17A 118.1 . . ?
C6A C7A C8A 126.0(8) . . ?
C10A C7A C6A 107.2(6) . . ?
C10A C7A C8A 126.6(7) . . ?
C12A C10A C11A 127.2(7) . . ?
C7A C10A C12A 105.1(6) . . ?
C7A C10A C11A 127.6(7) . . ?
C5A C4A H4A 119.7 . . ?
C3A C4A C5A 120.5(7) . . ?
C3A C4A H4A 119.7 . . ?
N1B C5B C6B 115.2(6) . . ?
N1B C5B C4B 120.0(7) . . ?
C4B C5B C6B 124.7(7) . . ?
C1A C2A H2A 120.8 . . ?
C1A C2A C3A 118.4(7) . . ?
C3A C2A H2A 120.8 . . ?
N1C C1C H1C 118.3 . . ?
N1C C1C C2C 123.4(8) . . ?
C2C C1C H1C 118.3 . . ?
C12C C10C C11C 125.5(8) . . ?
C7C C10C C12C 106.3(7) . . ?
C7C C10C C11C 128.1(8) . . ?
C5C C4C H4C 120.5 . . ?
C3C C4C C5C 119.0(8) . . ?
C3C C4C H4C 120.5 . . ?
C1C C2C H2C 121.1 . . ?
C3C C2C C1C 117.8(8) . . ?
C3C C2C H2C 121.1 . . ?
C6C C7C C8C 120.3(10) . . ?
C6C C7C C8C' 141.3(13) . . ?
C10C C7C C6C 107.3(7) . . ?
C10C C7C C8C 132.3(9) . . ?
C10C C7C C8C' 110.8(11) . . ?
O2B C8B C7B 114.9(8) . . ?
O1B C8B O2B 121.3(8) . . ?
O1B C8B C7B 123.4(7) . . ?
C17B C16B H16B 120.9 . . ?
C15B C16B C17B 118.2(8) . . ?
C15B C16B H16B 120.9 . . ?
N3C C17C H17C 117.7 . . ?
N3C C17C C16C 124.5(8) . . ?
C16C C17C H17C 117.7 . . ?
C13B C14B H14B 120.1 . . ?
C15B C14B C13B 119.7(8) . . ?
C15B C14B H14B 120.1 . . ?
C14A C15A H15A 119.8 . . ?
C14A C15A C16A 120.4(7) . . ?
C16A C15A H15A 119.8 . . ?
N1B C1B H1B 118.0 . . ?
N1B C1B C2B 124.0(8) . . ?
C2B C1B H1B 118.0 . . ?
C10B C11B H11A 109.5 . . ?
C10B C11B H11B 109.5 . . ?
C10B C11B H11C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C4C C3C H3C 119.7 . . ?
C2C C3C C4C 120.5(7) . . ?
C2C C3C H3C 119.7 . . ?
C17A C16A H16A 121.4 . . ?
C15A C16A C17A 117.3(7) . . ?
C15A C16A H16A 121.4 . . ?
O1A C8A O2A 121.9(8) . . ?
O1A C8A C7A 126.1(8) . . ?
O2A C8A C7A 112.0(9) . . ?
C14C C15C H15C 120.0 . . ?
C14C C15C C16C 120.0(8) . . ?
C16C C15C H15C 120.0 . . ?
C13C C14C H14C 119.8 . . ?
C15C C14C C13C 120.5(8) . . ?
C15C C14C H14C 119.8 . . ?
C17C C16C H16C 121.2 . . ?
C15C C16C C17C 117.6(8) . . ?
C15C C16C H16C 121.2 . . ?
C16B C15B C14B 119.7(8) . . ?
C16B C15B H15B 120.1 . . ?
C14B C15B H15B 120.1 . . ?
C10C C11C H11D 109.5 . . ?
C10C C11C H11E 109.5 . . ?
C10C C11C H11F 109.5 . . ?
H11D C11C H11E 109.5 . . ?
H11D C11C H11F 109.5 . . ?
H11E C11C H11F 109.5 . . ?
C4A C3A C2A 119.2(7) . . ?
C4A C3A H3A 120.4 . . ?
C2A C3A H3A 120.4 . . ?
C10A C11A H11G 109.5 . . ?
C10A C11A H11H 109.5 . . ?
C10A C11A H11I 109.5 . . ?
H11G C11A H11H 109.5 . . ?
H11G C11A H11I 109.5 . . ?
H11H C11A H11I 109.5 . . ?
O2B C9B H9BA 109.5 . . ?
O2B C9B H9BB 109.5 . . ?
O2B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B C5B 119.6(8) . . ?
C3B C4B H4B 120.2 . . ?
C1B C2B H2B 121.4 . . ?
C1B C2B C3B 117.1(8) . . ?
C3B C2B H2B 121.4 . . ?
C8C' O2C' C9C' 104.8(19) . . ?
C4B C3B C2B 120.7(8) . . ?
C4B C3B H3B 119.7 . . ?
C2B C3B H3B 119.7 . . ?
O2C C8C C7C 111.9(14) . . ?
O1C C8C C7C 125.6(15) . . ?
O1C C8C O2C 120.0(17) . . ?
O2C' C8C' C7C 107.3(15) . . ?
O1C' C8C' C7C 124.1(18) . . ?
O1C' C8C' O2C' 128(2) . . ?
O2A C9A H9AA 109.5 . . ?
O2A C9A H9AB 109.5 . . ?
O2A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
O2C' C9C' H9CA 109.5 . . ?
O2C' C9C' H9CB 109.5 . . ?
O2C' C9C' H9CC 109.5 . . ?
H9CA C9C' H9CB 109.5 . . ?
H9CA C9C' H9CC 109.5 . . ?
H9CB C9C' H9CC 109.5 . . ?
H1D O1 H1E 104.5 . . ?
C8C O2C C9C 113.8(15) . . ?
O2C C9C H9CD 109.5 . . ?
O2C C9C H9CE 109.5 . . ?
O2C C9C H9CF 109.5 . . ?
H9CD C9C H9CE 109.5 . . ?
H9CD C9C H9CF 109.5 . . ?
H9CE C9C H9CF 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4A H4A O1A 0.95 2.33 2.964(11) 123.6 . yes
C4C H4C O1C 0.95 2.39 2.874(15) 111.1 . yes
C11B H11B O2B 0.98 2.19 2.908(11) 128.5 . yes
C11C H11E O1C' 0.98 1.80 2.56(3) 131.6 . yes
C11A H11H O2A 0.98 2.11 2.826(12) 128.4 . yes
C4B H4B O1B 0.95 2.33 2.944(11) 121.6 . yes
C9C' H9CA O1C' 0.98 2.26 2.67(4) 103.6 . yes
O1 H1D O1B 0.87 2.06 2.921(16) 169.7 . yes
O1 H1E O1C' 0.87 2.25 2.91(3) 132.0 1_545 yes
C9C H9CE O1C 0.98 2.11 2.54(2) 104.4 . yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_james_sm1_a
_database_code_depnum_ccdc_archive 'CCDC 1904929'
loop_
_audit_author_name
_audit_author_address
'Hasti Iranmanesh'
;UNSW Sydney
Australia
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;
_audit_creation_date             2019-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H42 N9 O6 Sm, 0.5(H2 O)'
_chemical_formula_sum            'C51 H43 N9 O6.50 Sm'
_chemical_formula_weight         1036.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   17.177(3)
_cell_length_b                   13.222(3)
_cell_length_c                   19.402(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.85(3)
_cell_angle_gamma                90
_cell_volume                     4406.0(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11057
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      1.94
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65218
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.944
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8469
_reflns_number_total             9559
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0097(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         9559
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+8.7454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1035
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O2C-C9C
 1.487 with sigma of 0.02
 C9C-O2C
 1.46 with sigma of 0.02
3. Restrained angles
 C8C-O2C-C9C
 fixed at 120 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C9C) = Uanis(C9C')
5. Rigid body (RIGU) restrains
 O2C, C8C, C9C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9C', C9C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9C, C9C'
 with sigma for 1-2 distances of 0.04 and sigma for 1-3 distances of 0.04
6. Others
 Fixed Sof: O1C(0.53919) O1C'(0.46081) O2C(0.44916) O2C'(0.55084) C9C(0.55553)
 H9CA(0.55553) H9CB(0.55553) H9CC(0.55553) C9C'(0.44447) H9CD(0.44447)
 H9CE(0.44447) H9CF(0.44447) O1(0.5) H1D(0.5) H1E(0.5)
7.a Free rotating group:
 O1(H1D,H1E)
7.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C1B(H1B), C1C(H1C), C2A(H2A), C2B(H2B), C2C(H2C), C3A(H3A),
 C3B(H3B), C3C(H3C), C4A(H4A), C4B(H4B), C4C(H4C), C14A(H14A), C14B(H14B),
 C14C(H14C), C15A(H15A), C15B(H15B), C15C(H15C), C16A(H16A), C16B(H16B),
 C16C(H16C), C17A(H17A), C17B(H17B), C17C(H17C)
7.c Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC), C9C(H9CA,H9CB,H9CC), C9C'(H9CD,H9CE,
 H9CF), C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F), C10C(H10G,H10H,H10I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.69310(2) 0.32364(2) 0.54037(2) 0.03423(9) Uani 1 1 d . . . . .
O1A O 0.5554(3) 0.5373(4) 0.8031(2) 0.0837(12) Uani 1 1 d . . . . .
O1B O 0.7071(2) -0.0393(3) 0.32706(19) 0.0707(10) Uani 1 1 d . . . . .
O1C O 0.8237(6) 0.6317(8) 0.3117(5) 0.101(3) Uani 0.5392 1 d . . P A 1
O1C' O 0.8832(6) 0.6916(9) 0.3561(6) 0.088(3) Uani 0.4608 1 d . . P A 2
O2A O 0.5927(2) 0.4225(4) 0.87894(18) 0.0793(11) Uani 1 1 d . . . . .
O2B O 0.5840(2) -0.0258(3) 0.29090(19) 0.0741(10) Uani 1 1 d . . . . .
O2C O 0.8651(7) 0.7369(7) 0.3943(6) 0.095(3) Uani 0.4492 1 d D U P A 1
O2C' O 0.7599(6) 0.6680(6) 0.3332(5) 0.086(2) Uani 0.5508 1 d . . P A 2
N1A N 0.6560(2) 0.5055(2) 0.59095(17) 0.0438(7) Uani 1 1 d . . . . .
N1B N 0.79049(19) 0.2187(3) 0.46117(18) 0.0455(8) Uani 1 1 d . . . . .
N1C N 0.6429(2) 0.4148(3) 0.42699(17) 0.0467(8) Uani 1 1 d . . . . .
N2A N 0.66542(19) 0.3355(2) 0.66233(16) 0.0396(7) Uani 1 1 d . . . . .
N2B N 0.63953(18) 0.1921(2) 0.46681(17) 0.0404(7) Uani 1 1 d . . . . .
N2C N 0.78057(19) 0.4430(2) 0.48680(16) 0.0419(7) Uani 1 1 d . . . . .
N3A N 0.70160(19) 0.1557(2) 0.61277(18) 0.0422(7) Uani 1 1 d . . . . .
N3B N 0.54239(18) 0.2879(3) 0.54967(16) 0.0414(7) Uani 1 1 d . . . . .
N3C N 0.8278(2) 0.3590(3) 0.60296(17) 0.0473(8) Uani 1 1 d . . . . .
C1A C 0.6644(3) 0.5905(3) 0.5539(2) 0.0529(10) Uani 1 1 d . . . . .
H1A H 0.666567 0.585223 0.505092 0.064 Uiso 1 1 calc R . . . .
C1B C 0.8666(3) 0.2387(4) 0.4593(3) 0.0612(12) Uani 1 1 d . . . . .
H1B H 0.889234 0.275106 0.496699 0.073 Uiso 1 1 calc R . . . .
C1C C 0.5754(3) 0.3907(3) 0.3963(2) 0.0533(10) Uani 1 1 d . . . . .
H1C H 0.536722 0.358034 0.422753 0.064 Uiso 1 1 calc R . . . .
C2A C 0.6700(3) 0.6843(3) 0.5831(3) 0.0610(12) Uani 1 1 d . . . . .
H2A H 0.676098 0.742716 0.555148 0.073 Uiso 1 1 calc R . . . .
C2B C 0.9136(3) 0.2102(5) 0.4071(4) 0.084(2) Uani 1 1 d . . . . .
H2B H 0.967961 0.223070 0.409099 0.101 Uiso 1 1 calc R . . . .
C2C C 0.5594(3) 0.4108(4) 0.3284(3) 0.0652(13) Uani 1 1 d . . . . .
H2C H 0.509846 0.395604 0.308742 0.078 Uiso 1 1 calc R . . . .
C3A C 0.6668(3) 0.6927(3) 0.6529(3) 0.0643(13) Uani 1 1 d . . . . .
H3A H 0.671396 0.757026 0.674406 0.077 Uiso 1 1 calc R . . . .
C3B C 0.8797(4) 0.1620(5) 0.3512(4) 0.095(2) Uani 1 1 d . . . . .
H3B H 0.909952 0.144550 0.312338 0.114 Uiso 1 1 calc R . . . .
C3C C 0.6160(4) 0.4530(5) 0.2899(3) 0.0727(15) Uani 1 1 d . . . . .
H3C H 0.606985 0.464943 0.242171 0.087 Uiso 1 1 calc R . . . .
C4A C 0.6568(3) 0.6071(4) 0.6918(2) 0.0549(10) Uani 1 1 d . . . . .
H4A H 0.653971 0.612020 0.740529 0.066 Uiso 1 1 calc R . . . .
C4B C 0.8027(3) 0.1399(5) 0.3525(3) 0.0818(19) Uani 1 1 d . . . . .
H4B H 0.778708 0.106926 0.314176 0.098 Uiso 1 1 calc R . . . .
C4C C 0.6862(3) 0.4786(4) 0.3196(2) 0.0635(13) Uani 1 1 d . . . . .
H4C H 0.726315 0.507452 0.292707 0.076 Uiso 1 1 calc R . . . .
C5A C 0.6509(2) 0.5138(3) 0.6600(2) 0.0434(8) Uani 1 1 d . . . . .
C5B C 0.7587(3) 0.1651(3) 0.4092(2) 0.0508(10) Uani 1 1 d . . . . .
C5C C 0.6975(3) 0.4618(3) 0.3893(2) 0.0494(9) Uani 1 1 d . . . . .
C6A C 0.6432(2) 0.4189(3) 0.6964(2) 0.0429(8) Uani 1 1 d . . . . .
C6B C 0.6760(2) 0.1424(3) 0.4172(2) 0.0426(8) Uani 1 1 d . . . . .
C6C C 0.7669(3) 0.4920(3) 0.4282(2) 0.0500(10) Uani 1 1 d . . . . .
C7A C 0.6198(2) 0.3922(4) 0.7638(2) 0.0497(10) Uani 1 1 d . . . . .
C7B C 0.6230(3) 0.0786(3) 0.3816(2) 0.0461(9) Uani 1 1 d . . . . .
C7C C 0.8228(3) 0.5708(3) 0.4214(3) 0.0632(13) Uani 1 1 d . . . . .
C8A C 0.5866(3) 0.4585(5) 0.8147(2) 0.0642(14) Uani 1 1 d . . . . .
C8B C 0.6430(3) 0.0024(4) 0.3308(2) 0.0545(11) Uani 1 1 d . . . . .
C8C C 0.8264(5) 0.6478(5) 0.3696(4) 0.094(2) Uani 1 1 d . U . . .
C9A C 0.5654(5) 0.4929(8) 0.9301(4) 0.128(3) Uani 1 1 d . . . . .
H9AA H 0.576361 0.465922 0.976253 0.193 Uiso 1 1 calc GR . . . .
H9AB H 0.509112 0.502631 0.924056 0.193 Uiso 1 1 calc GR . . . .
H9AC H 0.592025 0.557851 0.924627 0.193 Uiso 1 1 calc GR . . . .
C9B C 0.5991(4) -0.1053(4) 0.2428(3) 0.0797(17) Uani 1 1 d . . . . .
H9BA H 0.627406 -0.077948 0.203455 0.120 Uiso 1 1 calc GR . . . .
H9BB H 0.549722 -0.134574 0.226631 0.120 Uiso 1 1 calc GR . . . .
H9BC H 0.630635 -0.157838 0.265394 0.120 Uiso 1 1 calc GR . . . .
C9C C 0.8722(14) 0.7901(14) 0.3220(9) 0.175(8) Uani 0.5555 1 d D U P A 1
H9CA H 0.867764 0.739271 0.285431 0.263 Uiso 0.5555 1 calc GR . P A 1
H9CB H 0.922774 0.824020 0.319262 0.263 Uiso 0.5555 1 calc GR . P A 1
H9CC H 0.830436 0.840060 0.316470 0.263 Uiso 0.5555 1 calc GR . P A 1
C9C' C 0.8037(18) 0.7351(17) 0.2771(13) 0.175(8) Uani 0.4445 1 d . U P A 2
H9CD H 0.784230 0.717503 0.230887 0.263 Uiso 0.4445 1 calc GR . P A 2
H9CE H 0.859796 0.721907 0.280037 0.263 Uiso 0.4445 1 calc GR . P A 2
H9CF H 0.793873 0.806857 0.285991 0.263 Uiso 0.4445 1 calc GR . P A 2
C10A C 0.6128(3) 0.2197(5) 0.8305(3) 0.0741(15) Uani 1 1 d . . . . .
H10A H 0.579550 0.163470 0.815306 0.111 Uiso 1 1 calc GR . . . .
H10B H 0.585757 0.259252 0.865513 0.111 Uiso 1 1 calc GR . . . .
H10C H 0.661504 0.193023 0.850061 0.111 Uiso 1 1 calc GR . . . .
C10B C 0.4725(3) 0.0471(4) 0.3923(3) 0.0640(13) Uani 1 1 d . . . . .
H10D H 0.457683 -0.003547 0.426547 0.096 Uiso 1 1 calc GR . . . .
H10E H 0.476487 0.014883 0.346989 0.096 Uiso 1 1 calc GR . . . .
H10F H 0.433009 0.100513 0.390203 0.096 Uiso 1 1 calc GR . . . .
C10C C 0.9409(4) 0.6362(5) 0.4991(3) 0.088(2) Uani 1 1 d . . . . .
H10G H 0.934334 0.661131 0.546262 0.132 Uiso 1 1 calc GR . . . .
H10H H 0.941983 0.693503 0.467173 0.132 Uiso 1 1 calc GR . . . .
H10I H 0.989827 0.598456 0.496332 0.132 Uiso 1 1 calc GR . . . .
C11A C 0.6306(2) 0.2871(4) 0.7692(2) 0.0511(10) Uani 1 1 d . . . . .
C11B C 0.5505(2) 0.0927(3) 0.4126(2) 0.0459(9) Uani 1 1 d . . . . .
C11C C 0.8717(3) 0.5654(4) 0.4796(3) 0.0621(13) Uani 1 1 d . . . . .
C12A C 0.6577(2) 0.2553(3) 0.7052(2) 0.0431(8) Uani 1 1 d . . . . .
C12B C 0.5639(2) 0.1611(3) 0.4656(2) 0.0421(8) Uani 1 1 d . . . . .
C12C C 0.8445(2) 0.4846(3) 0.5185(2) 0.0490(10) Uani 1 1 d . . . . .
C13A C 0.6796(2) 0.1572(3) 0.6794(2) 0.0424(8) Uani 1 1 d . . . . .
C13B C 0.5129(2) 0.2060(3) 0.5161(2) 0.0427(8) Uani 1 1 d . . . . .
C13C C 0.8714(2) 0.4371(3) 0.5816(2) 0.0469(9) Uani 1 1 d . . . . .
C14A C 0.6807(3) 0.0677(4) 0.7180(2) 0.0554(11) Uani 1 1 d . . . . .
H14A H 0.663694 0.067987 0.764340 0.066 Uiso 1 1 calc R . . . .
C14B C 0.4393(3) 0.1688(4) 0.5320(3) 0.0570(11) Uani 1 1 d . . . . .
H14B H 0.420300 0.109217 0.510126 0.068 Uiso 1 1 calc R . . . .
C14C C 0.9388(3) 0.4638(4) 0.6189(3) 0.0613(12) Uani 1 1 d . . . . .
H14C H 0.968617 0.520640 0.605156 0.074 Uiso 1 1 calc R . . . .
C15A C 0.7062(3) -0.0197(3) 0.6888(3) 0.0574(12) Uani 1 1 d . . . . .
H15A H 0.708650 -0.079923 0.715415 0.069 Uiso 1 1 calc R . . . .
C15B C 0.3947(3) 0.2178(4) 0.5786(3) 0.0630(13) Uani 1 1 d . . . . .
H15B H 0.344263 0.193368 0.589054 0.076 Uiso 1 1 calc R . . . .
C15C C 0.9616(3) 0.4086(5) 0.6744(3) 0.0664(14) Uani 1 1 d . . . . .
H15C H 1.007679 0.426450 0.699279 0.080 Uiso 1 1 calc R . . . .
C16A C 0.7280(2) -0.0210(3) 0.6221(3) 0.0550(11) Uani 1 1 d . . . . .
H16A H 0.745318 -0.081721 0.601051 0.066 Uiso 1 1 calc R . . . .
C16B C 0.4233(3) 0.3028(4) 0.6105(3) 0.0585(12) Uani 1 1 d . . . . .
H16B H 0.392552 0.339266 0.642393 0.070 Uiso 1 1 calc R . . . .
C16C C 0.9187(3) 0.3279(4) 0.6947(2) 0.0625(13) Uani 1 1 d . . . . .
H16C H 0.934453 0.287233 0.732772 0.075 Uiso 1 1 calc R . . . .
C17A C 0.7243(2) 0.0683(3) 0.5855(2) 0.0470(9) Uani 1 1 d . . . . .
H17A H 0.738711 0.067408 0.538417 0.056 Uiso 1 1 calc R . . . .
C17B C 0.4974(3) 0.3341(4) 0.5954(2) 0.0523(10) Uani 1 1 d . . . . .
H17B H 0.517599 0.391709 0.618816 0.063 Uiso 1 1 calc R . . . .
C17C C 0.8518(3) 0.3073(4) 0.6580(2) 0.0580(12) Uani 1 1 d . . . . .
H17C H 0.820517 0.252534 0.672937 0.070 Uiso 1 1 calc R . . . .
O1 O 0.7883(6) -0.0903(9) 0.4552(5) 0.104(3) Uani 0.5 1 d . . P . .
H1D H 0.823510 -0.121924 0.433656 0.155 Uiso 0.5 1 d G . P . .
H1E H 0.764022 -0.057130 0.424056 0.155 Uiso 0.5 1 d G . P . .


_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 N1A 2.677(3) . ?
Sm1 N1B 2.676(3) . ?
Sm1 N1C 2.642(3) . ?
Sm1 N2A 2.425(3) . ?
Sm1 N2B 2.423(3) . ?
Sm1 N2C 2.424(3) . ?
Sm1 N3A 2.630(3) . ?
Sm1 N3B 2.640(3) . ?
Sm1 N3C 2.639(3) . ?
O1A C8A 1.191(7) . ?
O1B C8B 1.234(6) . ?
O1C C8C 1.145(11) . ?
O1C' C8C 1.167(11) . ?
O2A C8A 1.338(6) . ?
O2A C9A 1.444(8) . ?
O2B C8B 1.321(5) . ?
O2B C9B 1.433(6) . ?
O2C C8C 1.432(14) . ?
O2C C9C 1.575(12) . ?
O2C' C8C 1.360(12) . ?
O2C' C9C' 1.60(2) . ?
N1A C1A 1.344(5) . ?
N1A C5A 1.348(5) . ?
N1B C1B 1.335(5) . ?
N1B C5B 1.342(5) . ?
N1C C1C 1.334(6) . ?
N1C C5C 1.349(5) . ?
N2A C6A 1.344(5) . ?
N2A C12A 1.355(5) . ?
N2B C6B 1.330(5) . ?
N2B C12B 1.363(5) . ?
N2C C6C 1.326(5) . ?
N2C C12C 1.366(5) . ?
N3A C13A 1.352(5) . ?
N3A C17A 1.332(5) . ?
N3B C13B 1.358(5) . ?
N3B C17B 1.334(5) . ?
N3C C13C 1.344(5) . ?
N3C C17C 1.328(6) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.366(6) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.356(7) . ?
C1C H1C 0.9500 . ?
C1C C2C 1.367(6) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.360(8) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.380(9) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.355(8) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.372(7) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.356(8) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.371(8) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.383(6) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.385(6) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.381(6) . ?
C5A C6A 1.447(6) . ?
C5B C6B 1.461(6) . ?
C5C C6C 1.459(7) . ?
C6A C7A 1.418(6) . ?
C6B C7B 1.413(5) . ?
C6C C7C 1.424(6) . ?
C7A C8A 1.445(6) . ?
C7A C11A 1.405(7) . ?
C7B C8B 1.454(6) . ?
C7B C11B 1.403(6) . ?
C7C C8C 1.432(8) . ?
C7C C11C 1.399(8) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C9C' H9CD 0.9800 . ?
C9C' H9CE 0.9800 . ?
C9C' H9CF 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10A C11A 1.520(7) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C10B C11B 1.516(6) . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C10C C11C 1.555(8) . ?
C11A C12A 1.397(6) . ?
C11B C12B 1.386(6) . ?
C11C C12C 1.393(6) . ?
C12A C13A 1.442(6) . ?
C12B C13B 1.452(6) . ?
C12C C13C 1.446(6) . ?
C13A C14A 1.400(6) . ?
C13B C14B 1.395(6) . ?
C13C C14C 1.402(6) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.362(7) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.358(7) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.354(8) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.353(7) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.370(8) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.359(8) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.378(6) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.374(7) . ?
C16C H16C 0.9500 . ?
C16C C17C 1.369(6) . ?
C17A H17A 0.9500 . ?
C17B H17B 0.9500 . ?
C17C H17C 0.9500 . ?
O1 H1D 0.8501 . ?
O1 H1E 0.8518 . ?

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
N1B Sm1 N1A 146.14(10) . . ?
N1C Sm1 N1A 79.58(10) . . ?
N1C Sm1 N1B 87.56(11) . . ?
N2A Sm1 N1A 62.17(10) . . ?
N2A Sm1 N1B 136.63(11) . . ?
N2A Sm1 N1C 135.79(11) . . ?
N2A Sm1 N3A 62.85(11) . . ?
N2A Sm1 N3B 74.84(11) . . ?
N2A Sm1 N3C 73.91(11) . . ?
N2B Sm1 N1A 140.36(11) . . ?
N2B Sm1 N1B 61.62(10) . . ?
N2B Sm1 N1C 73.76(11) . . ?
N2B Sm1 N2A 122.89(11) . . ?
N2B Sm1 N2C 116.56(11) . . ?
N2B Sm1 N3A 74.12(11) . . ?
N2B Sm1 N3B 63.10(11) . . ?
N2B Sm1 N3C 136.14(11) . . ?
N2C Sm1 N1A 74.04(11) . . ?
N2C Sm1 N1B 72.22(11) . . ?
N2C Sm1 N1C 62.77(11) . . ?
N2C Sm1 N2A 120.53(11) . . ?
N2C Sm1 N3A 138.49(11) . . ?
N2C Sm1 N3B 139.50(11) . . ?
N2C Sm1 N3C 62.43(11) . . ?
N3A Sm1 N1A 125.03(10) . . ?
N3A Sm1 N1B 80.71(11) . . ?
N3A Sm1 N1C 147.63(11) . . ?
N3A Sm1 N3B 81.91(10) . . ?
N3A Sm1 N3C 82.09(11) . . ?
N3B Sm1 N1A 84.07(11) . . ?
N3B Sm1 N1B 124.63(10) . . ?
N3B Sm1 N1C 80.23(11) . . ?
N3C Sm1 N1A 83.36(11) . . ?
N3C Sm1 N1B 78.74(11) . . ?
N3C Sm1 N1C 125.13(11) . . ?
N3C Sm1 N3B 148.67(10) . . ?
C8A O2A C9A 112.9(6) . . ?
C8B O2B C9B 116.3(4) . . ?
C8C O2C C9C 96.3(10) . . ?
C8C O2C' C9C' 93.6(11) . . ?
C1A N1A Sm1 121.8(3) . . ?
C1A N1A C5A 118.2(3) . . ?
C5A N1A Sm1 117.2(2) . . ?
C1B N1B Sm1 122.3(3) . . ?
C1B N1B C5B 118.2(4) . . ?
C5B N1B Sm1 117.0(3) . . ?
C1C N1C Sm1 122.3(3) . . ?
C1C N1C C5C 118.3(4) . . ?
C5C N1C Sm1 116.2(3) . . ?
C6A N2A Sm1 126.5(3) . . ?
C6A N2A C12A 108.0(3) . . ?
C12A N2A Sm1 124.8(3) . . ?
C6B N2B Sm1 127.0(3) . . ?
C6B N2B C12B 107.3(3) . . ?
C12B N2B Sm1 125.5(3) . . ?
C6C N2C Sm1 125.6(3) . . ?
C6C N2C C12C 108.6(4) . . ?
C12C N2C Sm1 124.6(3) . . ?
C13A N3A Sm1 118.9(3) . . ?
C17A N3A Sm1 122.3(3) . . ?
C17A N3A C13A 118.7(4) . . ?
C13B N3B Sm1 118.0(2) . . ?
C17B N3B Sm1 122.8(3) . . ?
C17B N3B C13B 117.9(4) . . ?
C13C N3C Sm1 118.8(3) . . ?
C17C N3C Sm1 122.6(3) . . ?
C17C N3C C13C 118.4(4) . . ?
N1A C1A H1A 118.5 . . ?
N1A C1A C2A 123.0(4) . . ?
C2A C1A H1A 118.5 . . ?
N1B C1B H1B 118.0 . . ?
N1B C1B C2B 124.0(5) . . ?
C2B C1B H1B 118.0 . . ?
N1C C1C H1C 118.5 . . ?
N1C C1C C2C 123.0(5) . . ?
C2C C1C H1C 118.5 . . ?
C1A C2A H2A 120.5 . . ?
C3A C2A C1A 118.9(5) . . ?
C3A C2A H2A 120.5 . . ?
C1B C2B H2B 121.1 . . ?
C1B C2B C3B 117.8(5) . . ?
C3B C2B H2B 121.1 . . ?
C1C C2C H2C 120.8 . . ?
C3C C2C C1C 118.4(5) . . ?
C3C C2C H2C 120.8 . . ?
C2A C3A H3A 120.4 . . ?
C2A C3A C4A 119.2(4) . . ?
C4A C3A H3A 120.4 . . ?
C2B C3B H3B 120.5 . . ?
C4B C3B C2B 119.0(5) . . ?
C4B C3B H3B 120.5 . . ?
C2C C3C H3C 119.9 . . ?
C2C C3C C4C 120.2(4) . . ?
C4C C3C H3C 119.9 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0(4) . . ?
C5A C4A H4A 120.0 . . ?
C3B C4B H4B 119.8 . . ?
C3B C4B C5B 120.5(5) . . ?
C5B C4B H4B 119.8 . . ?
C3C C4C H4C 120.6 . . ?
C3C C4C C5C 118.7(5) . . ?
C5C C4C H4C 120.6 . . ?
N1A C5A C4A 120.7(4) . . ?
N1A C5A C6A 115.0(3) . . ?
C4A C5A C6A 124.2(4) . . ?
N1B C5B C4B 120.2(4) . . ?
N1B C5B C6B 114.5(4) . . ?
C4B C5B C6B 125.3(4) . . ?
N1C C5C C4C 121.1(4) . . ?
N1C C5C C6C 114.5(4) . . ?
C4C C5C C6C 124.4(4) . . ?
N2A C6A C5A 116.3(3) . . ?
N2A C6A C7A 109.6(4) . . ?
C7A C6A C5A 134.1(4) . . ?
N2B C6B C5B 116.4(3) . . ?
N2B C6B C7B 109.9(4) . . ?
C7B C6B C5B 133.7(4) . . ?
N2C C6C C5C 116.3(4) . . ?
N2C C6C C7C 109.1(4) . . ?
C7C C6C C5C 134.4(4) . . ?
C6A C7A C8A 126.8(5) . . ?
C11A C7A C6A 106.0(4) . . ?
C11A C7A C8A 127.0(4) . . ?
C6B C7B C8B 126.0(4) . . ?
C11B C7B C6B 106.3(4) . . ?
C11B C7B C8B 127.0(4) . . ?
C6C C7C C8C 128.4(6) . . ?
C11C C7C C6C 106.5(4) . . ?
C11C C7C C8C 124.8(6) . . ?
O1A C8A O2A 121.0(5) . . ?
O1A C8A C7A 125.7(5) . . ?
O2A C8A C7A 113.3(5) . . ?
O1B C8B O2B 121.1(4) . . ?
O1B C8B C7B 124.7(4) . . ?
O2B C8B C7B 114.0(4) . . ?
O1C C8C O2C 119.7(8) . . ?
O1C C8C C7C 123.6(8) . . ?
O1C' C8C O2C' 118.9(8) . . ?
O1C' C8C C7C 123.7(10) . . ?
O2C C8C C7C 112.0(8) . . ?
O2C' C8C C7C 117.3(7) . . ?
O2A C9A H9AA 109.5 . . ?
O2A C9A H9AB 109.5 . . ?
O2A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
O2B C9B H9BA 109.5 . . ?
O2B C9B H9BB 109.5 . . ?
O2B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
O2C C9C H9CA 109.5 . . ?
O2C C9C H9CB 109.5 . . ?
O2C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
O2C' C9C' H9CD 109.5 . . ?
O2C' C9C' H9CE 109.5 . . ?
O2C' C9C' H9CF 109.5 . . ?
H9CD C9C' H9CE 109.5 . . ?
H9CD C9C' H9CF 109.5 . . ?
H9CE C9C' H9CF 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C11A C10A H10A 109.5 . . ?
C11A C10A H10B 109.5 . . ?
C11A C10A H10C 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C11B C10B H10D 109.5 . . ?
C11B C10B H10E 109.5 . . ?
C11B C10B H10F 109.5 . . ?
H10G C10C H10H 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C11C C10C H10G 109.5 . . ?
C11C C10C H10H 109.5 . . ?
C11C C10C H10I 109.5 . . ?
C7A C11A C10A 127.6(4) . . ?
C12A C11A C7A 106.0(4) . . ?
C12A C11A C10A 126.3(5) . . ?
C7B C11B C10B 128.5(4) . . ?
C12B C11B C7B 105.4(3) . . ?
C12B C11B C10B 126.0(4) . . ?
C7C C11C C10C 127.8(5) . . ?
C12C C11C C7C 105.9(4) . . ?
C12C C11C C10C 126.2(5) . . ?
N2A C12A C11A 110.3(4) . . ?
N2A C12A C13A 117.5(3) . . ?
C11A C12A C13A 132.1(4) . . ?
N2B C12B C11B 110.9(4) . . ?
N2B C12B C13B 116.8(3) . . ?
C11B C12B C13B 132.3(4) . . ?
N2C C12C C11C 109.8(4) . . ?
N2C C12C C13C 116.8(4) . . ?
C11C C12C C13C 133.3(4) . . ?
N3A C13A C12A 115.0(3) . . ?
N3A C13A C14A 119.8(4) . . ?
C14A C13A C12A 125.1(4) . . ?
N3B C13B C12B 115.1(3) . . ?
N3B C13B C14B 120.6(4) . . ?
C14B C13B C12B 124.2(4) . . ?
N3C C13C C12C 115.0(4) . . ?
N3C C13C C14C 119.6(4) . . ?
C14C C13C C12C 125.4(4) . . ?
C13A C14A H14A 120.1 . . ?
C15A C14A C13A 119.8(4) . . ?
C15A C14A H14A 120.1 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B C13B 120.0(5) . . ?
C15B C14B H14B 120.0 . . ?
C13C C14C H14C 119.9 . . ?
C15C C14C C13C 120.2(5) . . ?
C15C C14C H14C 119.9 . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A C14A 120.3(4) . . ?
C16A C15A H15A 119.9 . . ?
C14B C15B H15B 120.3 . . ?
C14B C15B C16B 119.4(4) . . ?
C16B C15B H15B 120.3 . . ?
C14C C15C H15C 120.0 . . ?
C14C C15C C16C 120.1(5) . . ?
C16C C15C H15C 120.0 . . ?
C15A C16A H16A 121.0 . . ?
C15A C16A C17A 118.0(4) . . ?
C17A C16A H16A 121.0 . . ?
C15B C16B H16B 120.8 . . ?
C15B C16B C17B 118.5(5) . . ?
C17B C16B H16B 120.8 . . ?
C15C C16C H16C 121.3 . . ?
C15C C16C C17C 117.4(5) . . ?
C17C C16C H16C 121.3 . . ?
N3A C17A C16A 123.4(4) . . ?
N3A C17A H17A 118.3 . . ?
C16A C17A H17A 118.3 . . ?
N3B C17B C16B 123.5(5) . . ?
N3B C17B H17B 118.2 . . ?
C16B C17B H17B 118.2 . . ?
N3C C17C C16C 124.3(5) . . ?
N3C C17C H17C 117.8 . . ?
C16C C17C H17C 117.8 . . ?
H1D O1 H1E 104.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4C H4C O2C' 0.95 2.33 2.816(10) 111.0 . yes
C9C H9CA O1C 0.98 1.69 2.26(2) 112.9 . yes
C9C' H9CE O1C' 0.98 1.58 2.12(3) 109.7 . yes
C10A H10B O2A 0.98 2.18 2.864(8) 125.9 . yes
C10C H10H O2C 0.98 2.00 2.743(14) 130.5 . yes
O1 H1D O2C 0.85 2.14 2.898(14) 147.9 1_545 yes

_olex2_submission_special_instructions 'No special instructions were received'
