# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_beike-lc-3_sq
_database_code_depnum_ccdc_archive 'CCDC 2009851'
loop_
_audit_author_name
_audit_author_address
'Liu Chao'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2021-07-30 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C272 H256 Cd3 N48 O16 Sm2'
_chemical_formula_weight         5091.13

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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           118
_space_group_name_H-M_alt        'P -4 n 2'
_space_group_name_Hall           'P -4 -2n'

_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'
'y, -x, -z'
'-y, x, -z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   19.3851(5)
_cell_length_b                   19.3851(5)
_cell_length_c                   32.6490(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12268.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3231
_cell_measurement_theta_min      4.6320
_cell_measurement_theta_max      71.7830

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             5240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.167
_shelx_estimated_absorpt_T_min   0.372
_shelx_estimated_absorpt_T_max   0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3721
_exptl_absorpt_correction_T_max  0.5778
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.3376
_diffrn_reflns_number            21722
_diffrn_reflns_av_unetI/netI     0.1157
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.497
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_full        66.590
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             10417
_reflns_number_gt                5873
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_max     0.915
_reflns_Friedel_fraction_full    0.915

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (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)+(0.1166P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1637 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10417
_refine_ls_number_parameters     786
_refine_ls_number_restraints     297
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2222
_refine_ls_wR_factor_gt          0.1830
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.23582(4) 0.26418(4) 0.250000 0.0494(3) Uani 1 2 d S T P . .
Cd1 Cd 0.11338(5) 0.38662(5) 0.250000 0.0443(3) Uani 1 2 d S T P . .
Cd2 Cd 0.000000 0.500000 0.250000 0.0426(4) Uani 1 4 d S T P . .
N1 N 0.0300(7) 0.4129(7) 0.3040(4) 0.045(3) Uani 1 1 d . . . . .
N2 N 0.1033(8) 0.4862(8) 0.3470(4) 0.057(3) Uani 1 1 d . . . . .
N3 N 0.1217(6) 0.5056(6) 0.2739(3) 0.044(3) Uani 1 1 d . . . . .
N4 N 0.1731(8) 0.5549(8) 0.2124(4) 0.053(3) Uani 1 1 d . . . . .
N5 N 0.1475(8) 0.2971(7) 0.1956(4) 0.046(3) Uani 1 1 d . . . . .
N6 N 0.0604(8) 0.2117(8) 0.2107(4) 0.053(3) Uani 1 1 d . . . . .
N7 N 0.1104(7) 0.2609(7) 0.2734(4) 0.049(3) Uani 1 1 d . . . . .
N8 N 0.1305(7) 0.2785(8) 0.3463(5) 0.055(4) Uani 1 1 d . . . . .
N9 N 0.2574(10) 0.1653(9) 0.1515(5) 0.068(5) Uani 1 1 d . . . . .
N10 N 0.2214(8) 0.1506(7) 0.2228(5) 0.057(3) Uani 1 1 d . . . . .
N11 N 0.1760(9) 0.0910(9) 0.2820(6) 0.063(4) Uani 1 1 d . . . . .
N12 N 0.2532(9) 0.1805(8) 0.3038(6) 0.068(4) Uani 1 1 d . . . . .
O1 O -0.0919(13) 0.2758(14) 0.4518(6) 0.140(6) Uani 1 1 d . U . . .
O2 O -0.0037(12) 0.3593(15) 0.4829(5) 0.139(6) Uani 1 1 d . U . . .
O3 O 0.2973(12) 0.6813(12) 0.3812(7) 0.134(6) Uani 1 1 d D U . . .
O4 O 0.3390(9) 0.7167(9) 0.3091(7) 0.115(5) Uani 1 1 d . U . . .
C1 C -0.146(2) 0.2348(18) 0.4344(9) 0.156(9) Uani 1 1 d D U . . .
H1A H -0.127286 0.200157 0.416045 0.187 Uiso 1 1 calc R U . . .
H1B H -0.178291 0.263375 0.419380 0.187 Uiso 1 1 calc R U . . .
C2 C -0.181(2) 0.2010(15) 0.4713(10) 0.174(9) Uani 1 1 d D U . . .
H2A H -0.172819 0.228265 0.495688 0.208 Uiso 1 1 calc R U . . .
H2B H -0.230442 0.198552 0.466753 0.208 Uiso 1 1 calc R U . . .
C3 C -0.1521(13) 0.1287(17) 0.4771(8) 0.187(9) Uani 1 1 d D U . . .
H3A H -0.102087 0.131168 0.477104 0.224 Uiso 1 1 calc DR U . . .
H3B H -0.165922 0.100303 0.454055 0.224 Uiso 1 1 calc R U . . .
C4 C -0.176(2) 0.0941(19) 0.5171(11) 0.199(11) Uani 1 1 d D U . . .
H4A H -0.225206 0.083752 0.515816 0.238 Uiso 1 1 calc R U . . .
H4B H -0.167908 0.124062 0.540352 0.238 Uiso 1 1 calc R U . . .
C5 C -0.134(3) 0.0271(15) 0.5209(9) 0.267(19) Uani 1 1 d D U . . .
H5A H -0.146743 0.003152 0.545429 0.400 Uiso 1 1 calc R U . . .
H5B H -0.142506 -0.001827 0.497571 0.400 Uiso 1 1 calc R U . . .
H5C H -0.085536 0.038251 0.521966 0.400 Uiso 1 1 calc R U . . .
C6 C 0.0404(18) 0.4025(19) 0.5027(6) 0.144(8) Uani 1 1 d D U . . .
H6A H 0.028761 0.449494 0.495107 0.172 Uiso 1 1 calc R U . . .
H6B H 0.086648 0.393543 0.492722 0.172 Uiso 1 1 calc R U . . .
C7 C 0.0415(18) 0.3980(18) 0.5497(6) 0.159(8) Uani 1 1 d D U . . .
H7A H 0.061368 0.440025 0.560774 0.191 Uiso 1 1 calc R U . . .
H7B H -0.005399 0.394330 0.559813 0.191 Uiso 1 1 calc R U . . .
C8 C 0.083(2) 0.3360(19) 0.5648(7) 0.177(9) Uani 1 1 d D U . . .
H8A H 0.129002 0.338156 0.552714 0.212 Uiso 1 1 calc R U . . .
H8B H 0.061399 0.294165 0.555043 0.212 Uiso 1 1 calc R U . . .
C9 C 0.091(2) 0.332(2) 0.6115(7) 0.195(11) Uani 1 1 d D U . . .
H9A H 0.045659 0.323955 0.623477 0.234 Uiso 1 1 calc R U . . .
H9B H 0.107993 0.375293 0.621697 0.234 Uiso 1 1 calc R U . . .
C10 C 0.140(3) 0.273(3) 0.6258(11) 0.222(17) Uani 1 1 d D U . . .
H10A H 0.142267 0.273372 0.655202 0.333 Uiso 1 1 calc R U . . .
H10B H 0.122639 0.229750 0.616487 0.333 Uiso 1 1 calc R U . . .
H10C H 0.185020 0.281126 0.614706 0.333 Uiso 1 1 calc R U . . .
C11 C 0.292(3) 0.648(3) 0.4204(11) 0.148(10) Uani 0.508(17) 1 d D U P A 1
H11A H 0.311398 0.602357 0.418431 0.178 Uiso 0.508(17) 1 calc R U P A 1
H11B H 0.243881 0.644040 0.427642 0.178 Uiso 0.508(17) 1 calc R U P A 1
C12 C 0.330(3) 0.688(3) 0.4543(18) 0.151(10) Uani 0.508(17) 1 d D U P A 1
H12A H 0.323510 0.737109 0.450094 0.181 Uiso 0.508(17) 1 calc R U P A 1
H12B H 0.309606 0.676084 0.480564 0.181 Uiso 0.508(17) 1 calc R U P A 1
C13 C 0.406(2) 0.671(3) 0.455(2) 0.156(10) Uani 0.508(17) 1 d D U P A 1
H13A H 0.429717 0.705113 0.472018 0.188 Uiso 0.508(17) 1 calc R U P A 1
H13B H 0.424530 0.675992 0.427387 0.188 Uiso 0.508(17) 1 calc R U P A 1
C14 C 0.423(3) 0.599(3) 0.471(2) 0.161(11) Uani 0.508(17) 1 d D U P A 1
H14A H 0.404290 0.564926 0.452425 0.193 Uiso 0.508(17) 1 calc R U P A 1
H14B H 0.402476 0.592737 0.497589 0.193 Uiso 0.508(17) 1 calc R U P A 1
C15 C 0.502(3) 0.589(3) 0.4742(19) 0.160(16) Uani 0.508(17) 1 d D U P A 1
H15A H 0.511709 0.543670 0.484174 0.240 Uiso 0.508(17) 1 calc R U P A 1
H15B H 0.522564 0.594975 0.447622 0.240 Uiso 0.508(17) 1 calc R U P A 1
H15C H 0.520753 0.622738 0.492707 0.240 Uiso 0.508(17) 1 calc R U P A 1
C16 C 0.3665(12) 0.7327(13) 0.2713(10) 0.124(7) Uani 1 1 d D U . . .
H16A H 0.330723 0.751804 0.253893 0.149 Uiso 1 1 calc R U . . .
H16B H 0.383576 0.690925 0.258417 0.149 Uiso 1 1 calc R U . . .
C17 C 0.4258(12) 0.7850(13) 0.2754(8) 0.127(7) Uani 1 1 d D U . . .
H17A H 0.409212 0.825860 0.289398 0.153 Uiso 1 1 calc R U . . .
H17B H 0.462480 0.765002 0.291694 0.153 Uiso 1 1 calc R U . . .
C18 C 0.4542(13) 0.8053(13) 0.2334(8) 0.133(7) Uani 1 1 d D U . . .
H18A H 0.417479 0.825865 0.217245 0.159 Uiso 1 1 calc R U . . .
H18B H 0.469811 0.764248 0.219188 0.159 Uiso 1 1 calc R U . . .
C19 C 0.5140(13) 0.8565(13) 0.2367(8) 0.144(9) Uani 1 1 d D U . . .
H19A H 0.500763 0.894002 0.254713 0.173 Uiso 1 1 calc R U . . .
H19B H 0.553438 0.833423 0.248854 0.173 Uiso 1 1 calc R U . . .
C20 C 0.5350(17) 0.8861(16) 0.1952(9) 0.150(12) Uani 1 1 d D U . . .
H20A H 0.572606 0.917816 0.198803 0.225 Uiso 1 1 calc R U . . .
H20B H 0.549174 0.849329 0.177392 0.225 Uiso 1 1 calc R U . . .
H20C H 0.496507 0.909899 0.183250 0.225 Uiso 1 1 calc R U . . .
C11' C 0.349(3) 0.661(2) 0.4095(17) 0.148(10) Uani 0.492(17) 1 d D . P A 2
H11C H 0.381760 0.630807 0.395737 0.178 Uiso 0.492(17) 1 calc R U P A 2
H11D H 0.327860 0.634525 0.431461 0.178 Uiso 0.492(17) 1 calc R U P A 2
C12' C 0.388(4) 0.722(3) 0.4280(15) 0.151(10) Uani 0.492(17) 1 d D . P A 2
H12C H 0.422478 0.705253 0.447123 0.181 Uiso 0.492(17) 1 calc R U P A 2
H12D H 0.355980 0.750871 0.443137 0.181 Uiso 0.492(17) 1 calc R U P A 2
C13' C 0.424(3) 0.766(3) 0.3949(17) 0.156(10) Uani 0.492(17) 1 d D . P A 2
H13C H 0.432013 0.737318 0.371067 0.188 Uiso 0.492(17) 1 calc R U P A 2
H13D H 0.392954 0.802916 0.386821 0.188 Uiso 0.492(17) 1 calc R U P A 2
C14' C 0.492(3) 0.797(4) 0.4091(19) 0.161(11) Uani 0.492(17) 1 d D . P A 2
H14C H 0.486295 0.817683 0.435944 0.193 Uiso 0.492(17) 1 calc R U P A 2
H14D H 0.526473 0.760757 0.411523 0.193 Uiso 0.492(17) 1 calc R U P A 2
C15' C 0.519(3) 0.852(3) 0.3795(17) 0.160(16) Uani 0.492(17) 1 d D . P A 2
H15D H 0.561733 0.870085 0.389384 0.240 Uiso 0.492(17) 1 calc R U P A 2
H15E H 0.525769 0.831541 0.352972 0.240 Uiso 0.492(17) 1 calc R U P A 2
H15F H 0.485611 0.888438 0.377380 0.240 Uiso 0.492(17) 1 calc R U P A 2
C21 C -0.0193(11) 0.3644(11) 0.3145(5) 0.047(4) Uani 1 1 d . . . . .
C22 C -0.0230(10) 0.3563(11) 0.3580(4) 0.058(4) Uani 1 1 d . . . . .
C23 C -0.0631(11) 0.3138(11) 0.3828(5) 0.062(4) Uani 1 1 d . . . . .
H23 H -0.096037 0.284801 0.371287 0.075 Uiso 1 1 calc R U . . .
C24 C -0.0541(13) 0.3152(14) 0.4224(6) 0.081(6) Uani 1 1 d . . . . .
C25 C -0.0046(12) 0.3601(16) 0.4412(5) 0.089(8) Uani 1 1 d . . . . .
C26 C 0.0311(11) 0.4049(13) 0.4175(6) 0.078(6) Uani 1 1 d . . . . .
H26 H 0.061099 0.436557 0.429362 0.093 Uiso 1 1 calc R U . . .
C27 C 0.0229(11) 0.4033(11) 0.3759(6) 0.066(5) Uani 1 1 d . . . . .
C28 C 0.0558(9) 0.4379(11) 0.3411(4) 0.051(3) Uani 1 1 d . . . . .
C29 C 0.1343(10) 0.5185(10) 0.3142(5) 0.045(4) Uani 1 1 d . . . . .
C30 C 0.1860(9) 0.5709(10) 0.3206(6) 0.059(4) Uani 1 1 d . . . . .
C31 C 0.2164(11) 0.6002(12) 0.3551(6) 0.072(5) Uani 1 1 d . . . . .
H31 H 0.202711 0.587523 0.381333 0.087 Uiso 1 1 calc R U . . .
C32 C 0.2675(14) 0.6488(13) 0.3490(9) 0.093(8) Uani 1 1 d . . . . .
C33 C 0.2888(12) 0.6687(13) 0.3090(8) 0.083(7) Uani 1 1 d . . . . .
C34 C 0.2579(10) 0.6397(10) 0.2757(6) 0.065(5) Uani 1 1 d . . . . .
H34 H 0.271068 0.652345 0.249344 0.078 Uiso 1 1 calc R U . . .
C35 C 0.2066(10) 0.5911(10) 0.2817(6) 0.059(4) Uani 1 1 d . . . . .
C36 C 0.1665(7) 0.5505(6) 0.2521(7) 0.049(3) Uani 1 1 d . . . . .
C37 C 0.0972(10) 0.2475(11) 0.1856(6) 0.048(5) Uani 1 1 d . . . . .
C38 C 0.0923(11) 0.2424(11) 0.1415(6) 0.067(5) Uani 1 1 d . . . . .
C39 C 0.1392(12) 0.2885(11) 0.1241(6) 0.067(5) Uani 1 1 d . . . . .
C40 C 0.1498(15) 0.2933(14) 0.0828(7) 0.094(7) Uani 1 1 d . . . . .
H40 H 0.182445 0.323229 0.071884 0.113 Uiso 1 1 calc R U . . .
C41 C 0.1089(16) 0.2511(15) 0.0578(7) 0.101(8) Uani 1 1 d . . . . .
H41 H 0.114585 0.252401 0.029544 0.121 Uiso 1 1 calc R U . . .
C42 C 0.0614(17) 0.2083(19) 0.0744(7) 0.121(12) Uani 1 1 d . . . . .
H42 H 0.035371 0.181360 0.056641 0.145 Uiso 1 1 calc R U . . .
C43 C 0.0486(15) 0.2018(14) 0.1159(8) 0.096(8) Uani 1 1 d . . . . .
H43 H 0.014273 0.173171 0.126282 0.115 Uiso 1 1 calc R U . . .
C44 C 0.0646(6) 0.2171(6) 0.2497(9) 0.052(4) Uani 1 1 d . . . . .
C45 C 0.0248(10) 0.1767(10) 0.2800(6) 0.063(5) Uani 1 1 d . . . . .
C46 C -0.0256(11) 0.1272(11) 0.2750(7) 0.073(5) Uani 1 1 d . . . . .
H46 H -0.041396 0.116052 0.248949 0.088 Uiso 1 1 calc R U . . .
C47 C -0.0523(13) 0.0942(13) 0.3091(9) 0.089(8) Uani 1 1 d . . . . .
H47 H -0.085719 0.060161 0.305858 0.107 Uiso 1 1 calc R U . . .
C48 C -0.0295(15) 0.1117(14) 0.3479(9) 0.099(9) Uani 1 1 d . . . . .
H48 H -0.048591 0.089047 0.370327 0.118 Uiso 1 1 calc R U . . .
C49 C 0.0212(12) 0.1620(11) 0.3551(7) 0.072(6) Uani 1 1 d . . . . .
H49 H 0.036797 0.172733 0.381237 0.086 Uiso 1 1 calc R U . . .
C50 C 0.0465(10) 0.1951(10) 0.3199(6) 0.061(5) Uani 1 1 d . . . . .
C51 C 0.0987(11) 0.2486(9) 0.3142(6) 0.046(4) Uani 1 1 d . . . . .
C52 C 0.1780(10) 0.3274(10) 0.3413(4) 0.048(3) Uani 1 1 d . . . . .
C53 C 0.3054(12) 0.2150(11) 0.1580(7) 0.069(6) Uani 1 1 d . . . . .
C54 C 0.3548(13) 0.2404(13) 0.1281(7) 0.079(6) Uani 1 1 d . . . . .
C55 C 0.3649(15) 0.2213(15) 0.0873(8) 0.098(8) Uani 1 1 d . . . . .
H55 H 0.338571 0.187805 0.074175 0.117 Uiso 1 1 calc R U . . .
C56 C 0.4200(18) 0.258(2) 0.0673(11) 0.132(12) Uani 1 1 d . . . . .
H56 H 0.428791 0.248520 0.039852 0.159 Uiso 1 1 calc R U . . .
C57 C 0.4594(17) 0.3058(19) 0.0859(10) 0.121(11) Uani 1 1 d . . . . .
H57 H 0.492260 0.329932 0.070885 0.145 Uiso 1 1 calc R U . . .
C58 C 0.4516(16) 0.3188(15) 0.1265(9) 0.100(9) Uani 1 1 d . . . . .
H58 H 0.482028 0.347992 0.140113 0.121 Uiso 1 1 calc R U . . .
C59 C 0.3979(12) 0.2880(12) 0.1471(8) 0.076(6) Uani 1 1 d . . . . .
C60 C 0.2223(11) 0.1365(11) 0.1815(8) 0.063(6) Uani 1 1 d . . . . .
C61 C 0.1725(11) 0.0792(12) 0.1728(8) 0.081(7) Uani 1 1 d . . . . .
C62 C 0.1513(19) 0.0514(16) 0.1351(11) 0.120(12) Uani 1 1 d . . . . .
H62 H 0.166727 0.065938 0.109516 0.144 Uiso 1 1 calc R U . . .
C63 C 0.1012(19) -0.0038(18) 0.1421(11) 0.127(13) Uani 1 1 d . . . . .
H63 H 0.082527 -0.025062 0.119057 0.153 Uiso 1 1 calc R U . . .
C64 C 0.0795(17) -0.0267(16) 0.1791(12) 0.119(11) Uani 1 1 d . . . . .
H64 H 0.049989 -0.064474 0.180777 0.143 Uiso 1 1 calc R U . . .
C65 C 0.1007(15) 0.0052(13) 0.2134(11) 0.102(9) Uani 1 1 d . . . . .
H65 H 0.084201 -0.008945 0.238745 0.123 Uiso 1 1 calc R U . . .
C66 C 0.1475(11) 0.0595(11) 0.2108(8) 0.072(6) Uani 1 1 d . . . . .
C67 C 0.1817(9) 0.1024(8) 0.2433(9) 0.064(6) Uani 1 1 d . . . . .
C68 C 0.2097(11) 0.1240(12) 0.3111(8) 0.061(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 N10 2.391(14) 8 ?
Sm1 N10 2.391(14) . ?
Sm1 N12 2.414(17) 8 ?
Sm1 N12 2.414(17) . ?
Sm1 N5 2.549(13) . ?
Sm1 N5 2.549(13) 8 ?
Sm1 N7 2.550(14) . ?
Sm1 N7 2.550(14) 8 ?
Cd1 N3 2.439(12) . ?
Cd1 N3 2.440(12) 8 ?
Cd1 N1 2.445(13) 8 ?
Cd1 N1 2.445(13) . ?
Cd1 N7 2.555(13) . ?
Cd1 N7 2.555(13) 8 ?
Cd1 N5 2.571(13) . ?
Cd1 N5 2.571(13) 8 ?
Cd2 N3 2.488(12) . ?
Cd2 N3 2.488(12) 8 ?
Cd2 N3 2.488(12) 2_565 ?
Cd2 N3 2.488(12) 7_455 ?
Cd2 N1 2.509(13) 7_455 ?
Cd2 N1 2.509(13) 2_565 ?
Cd2 N1 2.509(13) 8 ?
Cd2 N1 2.509(13) . ?
N1 C21 1.38(2) . ?
N1 C28 1.40(2) . ?
N2 C28 1.33(3) . ?
N2 C29 1.38(2) . ?
N3 C29 1.36(2) . ?
N3 C36 1.420(19) . ?
N4 C36 1.30(2) . ?
N4 C21 1.33(2) 8 ?
N5 C52 1.38(2) 8 ?
N5 C37 1.41(2) . ?
N6 C44 1.28(3) . ?
N6 C37 1.29(2) . ?
N7 C51 1.37(2) . ?
N7 C44 1.45(2) . ?
N8 C52 1.33(3) . ?
N8 C51 1.35(2) . ?
N9 C60 1.32(3) . ?
N9 C53 1.36(3) . ?
N10 C60 1.37(3) . ?
N10 C67 1.38(3) . ?
N11 C67 1.29(3) . ?
N11 C68 1.32(3) . ?
N12 C68 1.40(3) . ?
N12 C53 1.42(3) 8 ?
O1 C24 1.43(3) . ?
O1 C1 1.43(4) . ?
O2 C6 1.36(4) . ?
O2 C25 1.36(2) . ?
O3 C32 1.35(3) . ?
O3 C11' 1.421(14) . ?
O3 C11 1.430(14) . ?
O4 C33 1.35(3) . ?
O4 C16 1.38(3) . ?
C1 C2 1.530(13) . ?
C2 C3 1.520(14) . ?
C3 C4 1.542(14) . ?
C4 C5 1.544(14) . ?
C6 C7 1.539(13) . ?
C7 C8 1.530(14) . ?
C8 C9 1.535(14) . ?
C9 C10 1.545(14) . ?
C11 C12 1.531(14) . ?
C12 C13 1.521(14) . ?
C13 C14 1.529(14) . ?
C14 C15 1.540(14) . ?
C16 C17 1.538(13) . ?
C17 C18 1.529(14) . ?
C18 C19 1.531(13) . ?
C19 C20 1.527(14) . ?
C11' C12' 1.533(14) . ?
C12' C13' 1.537(14) . ?
C13' C14' 1.533(14) . ?
C14' C15' 1.524(14) . ?
C21 C22 1.43(2) . ?
C22 C23 1.39(2) . ?
C22 C27 1.40(3) . ?
C23 C24 1.30(3) . ?
C24 C25 1.43(3) . ?
C25 C26 1.35(3) . ?
C26 C27 1.37(3) . ?
C27 C28 1.47(3) . ?
C29 C30 1.44(2) . ?
C30 C35 1.39(3) . ?
C30 C31 1.39(2) . ?
C31 C32 1.38(3) . ?
C32 C33 1.42(4) . ?
C33 C34 1.36(3) . ?
C34 C35 1.38(3) . ?
C35 C36 1.47(2) . ?
C37 C38 1.45(3) . ?
C38 C39 1.39(3) . ?
C38 C43 1.43(3) . ?
C39 C40 1.37(3) . ?
C39 C52 1.45(3) 8 ?
C40 C41 1.40(3) . ?
C41 C42 1.35(4) . ?
C42 C43 1.38(4) . ?
C44 C45 1.48(3) . ?
C45 C46 1.38(3) . ?
C45 C50 1.41(3) . ?
C46 C47 1.38(3) . ?
C47 C48 1.39(4) . ?
C48 C49 1.40(3) . ?
C49 C50 1.41(3) . ?
C50 C51 1.46(3) . ?
C53 C54 1.45(3) . ?
C54 C59 1.39(3) . ?
C54 C55 1.40(3) . ?
C55 C56 1.44(4) . ?
C56 C57 1.34(4) . ?
C57 C58 1.36(4) . ?
C58 C59 1.38(3) . ?
C59 C68 1.43(3) 8 ?
C60 C61 1.50(3) . ?
C61 C66 1.39(3) . ?
C61 C62 1.41(4) . ?
C62 C63 1.46(5) . ?
C63 C64 1.35(5) . ?
C64 C65 1.34(4) . ?
C65 C66 1.39(3) . ?
C66 C67 1.50(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Sm1 N10 110.7(7) 8 . ?
N10 Sm1 N12 70.6(6) 8 8 ?
N10 Sm1 N12 71.3(6) . 8 ?
N10 Sm1 N12 71.3(6) 8 . ?
N10 Sm1 N12 70.6(6) . . ?
N12 Sm1 N12 110.0(8) 8 . ?
N10 Sm1 N5 148.1(5) 8 . ?
N10 Sm1 N5 83.8(5) . . ?
N12 Sm1 N5 88.8(5) 8 . ?
N12 Sm1 N5 140.3(5) . . ?
N10 Sm1 N5 83.8(5) 8 8 ?
N10 Sm1 N5 148.1(5) . 8 ?
N12 Sm1 N5 140.3(5) 8 8 ?
N12 Sm1 N5 88.8(5) . 8 ?
N5 Sm1 N5 98.6(6) . 8 ?
N10 Sm1 N7 140.3(5) 8 . ?
N10 Sm1 N7 88.7(5) . . ?
N12 Sm1 N7 148.8(5) 8 . ?
N12 Sm1 N7 84.1(5) . . ?
N5 Sm1 N7 64.8(4) . . ?
N5 Sm1 N7 64.5(4) 8 . ?
N10 Sm1 N7 88.7(5) 8 8 ?
N10 Sm1 N7 140.3(5) . 8 ?
N12 Sm1 N7 84.1(5) 8 8 ?
N12 Sm1 N7 148.8(5) . 8 ?
N5 Sm1 N7 64.5(4) . 8 ?
N5 Sm1 N7 64.8(4) 8 8 ?
N7 Sm1 N7 97.9(6) . 8 ?
N3 Cd1 N3 103.2(6) . 8 ?
N3 Cd1 N1 67.6(4) . 8 ?
N3 Cd1 N1 67.4(4) 8 8 ?
N3 Cd1 N1 67.4(4) . . ?
N3 Cd1 N1 67.6(4) 8 . ?
N1 Cd1 N1 104.1(6) 8 . ?
N3 Cd1 N7 143.9(4) . . ?
N3 Cd1 N7 90.6(4) 8 . ?
N1 Cd1 N7 147.3(4) 8 . ?
N1 Cd1 N7 88.2(4) . . ?
N3 Cd1 N7 90.6(4) . 8 ?
N3 Cd1 N7 143.9(4) 8 8 ?
N1 Cd1 N7 88.2(4) 8 8 ?
N1 Cd1 N7 147.3(4) . 8 ?
N7 Cd1 N7 97.6(6) . 8 ?
N3 Cd1 N5 147.3(4) . . ?
N3 Cd1 N5 88.7(4) 8 . ?
N1 Cd1 N5 90.1(4) 8 . ?
N1 Cd1 N5 144.0(4) . . ?
N7 Cd1 N5 64.4(4) . . ?
N7 Cd1 N5 64.1(4) 8 . ?
N3 Cd1 N5 88.7(4) . 8 ?
N3 Cd1 N5 147.3(4) 8 8 ?
N1 Cd1 N5 144.0(4) 8 8 ?
N1 Cd1 N5 90.1(4) . 8 ?
N7 Cd1 N5 64.1(4) . 8 ?
N7 Cd1 N5 64.4(4) 8 8 ?
N5 Cd1 N5 97.5(6) . 8 ?
N3 Cd2 N3 100.4(6) . 8 ?
N3 Cd2 N3 143.5(5) . 2_565 ?
N3 Cd2 N3 90.9(6) 8 2_565 ?
N3 Cd2 N3 90.9(6) . 7_455 ?
N3 Cd2 N3 143.5(5) 8 7_455 ?
N3 Cd2 N3 100.4(6) 2_565 7_455 ?
N3 Cd2 N1 148.0(4) . 7_455 ?
N3 Cd2 N1 88.3(4) 8 7_455 ?
N3 Cd2 N1 65.9(4) 2_565 7_455 ?
N3 Cd2 N1 65.7(4) 7_455 7_455 ?
N3 Cd2 N1 88.3(4) . 2_565 ?
N3 Cd2 N1 148.0(4) 8 2_565 ?
N3 Cd2 N1 65.7(4) 2_565 2_565 ?
N3 Cd2 N1 65.9(4) 7_455 2_565 ?
N1 Cd2 N1 100.5(6) 7_455 2_565 ?
N3 Cd2 N1 65.9(4) . 8 ?
N3 Cd2 N1 65.7(4) 8 8 ?
N3 Cd2 N1 148.0(4) 2_565 8 ?
N3 Cd2 N1 88.3(4) 7_455 8 ?
N1 Cd2 N1 90.7(6) 7_455 8 ?
N1 Cd2 N1 143.7(6) 2_565 8 ?
N3 Cd2 N1 65.7(4) . . ?
N3 Cd2 N1 65.9(4) 8 . ?
N3 Cd2 N1 88.3(4) 2_565 . ?
N3 Cd2 N1 148.0(4) 7_455 . ?
N1 Cd2 N1 143.7(6) 7_455 . ?
N1 Cd2 N1 90.7(6) 2_565 . ?
N1 Cd2 N1 100.5(6) 8 . ?
N3 Cd2 Cd1 129.8(3) . 2_565 ?
N3 Cd2 Cd1 129.8(3) 8 2_565 ?
N3 Cd2 Cd1 50.2(3) 2_565 2_565 ?
N3 Cd2 Cd1 50.2(3) 7_455 2_565 ?
N1 Cd2 Cd1 50.2(3) 7_455 2_565 ?
N1 Cd2 Cd1 50.2(3) 2_565 2_565 ?
N1 Cd2 Cd1 129.8(3) 8 2_565 ?
N1 Cd2 Cd1 129.8(3) . 2_565 ?
C21 N1 C28 105.5(13) . . ?
C21 N1 Cd1 119.6(12) . . ?
C28 N1 Cd1 117.5(10) . . ?
C21 N1 Cd2 118.1(11) . . ?
C28 N1 Cd2 117.3(11) . . ?
Cd1 N1 Cd2 77.7(3) . . ?
C28 N2 C29 120.5(13) . . ?
C29 N3 C36 105.2(13) . . ?
C29 N3 Cd1 119.6(11) . . ?
C36 N3 Cd1 117.4(9) . . ?
C29 N3 Cd2 118.7(10) . . ?
C36 N3 Cd2 116.7(10) . . ?
Cd1 N3 Cd2 78.2(3) . . ?
C36 N4 C21 124.6(14) . 8 ?
C52 N5 C37 106.3(14) 8 . ?
C52 N5 Sm1 117.2(11) 8 . ?
C37 N5 Sm1 117.1(12) . . ?
C52 N5 Cd1 117.1(11) 8 . ?
C37 N5 Cd1 116.3(12) . . ?
Sm1 N5 Cd1 81.9(3) . . ?
C44 N6 C37 123.4(15) . . ?
C51 N7 C44 108.5(15) . . ?
C51 N7 Sm1 116.9(12) . . ?
C44 N7 Sm1 115.9(10) . . ?
C51 N7 Cd1 117.4(10) . . ?
C44 N7 Cd1 114.3(10) . . ?
Sm1 N7 Cd1 82.2(4) . . ?
C52 N8 C51 121.9(15) . . ?
C60 N9 C53 122.6(18) . . ?
C60 N10 C67 110.4(18) . . ?
C60 N10 Sm1 123.1(13) . . ?
C67 N10 Sm1 120.4(12) . . ?
C67 N11 C68 126(2) . . ?
C68 N12 C53 105.2(19) . 8 ?
C68 N12 Sm1 124.4(14) . . ?
C53 N12 Sm1 124.8(13) 8 . ?
C24 O1 C1 113.9(19) . . ?
C6 O2 C25 118(2) . . ?
C32 O3 C11' 133(3) . . ?
C32 O3 C11 117(3) . . ?
C33 O4 C16 116(2) . . ?
O1 C1 C2 105(3) . . ?
C3 C2 C1 109.2(18) . . ?
C2 C3 C4 113.2(18) . . ?
C3 C4 C5 105.8(18) . . ?
O2 C6 C7 117(3) . . ?
C8 C7 C6 111.9(18) . . ?
C7 C8 C9 114.5(18) . . ?
C8 C9 C10 113.6(19) . . ?
O3 C11 C12 113(4) . . ?
C13 C12 C11 112(2) . . ?
C12 C13 C14 114(2) . . ?
C13 C14 C15 111(2) . . ?
O4 C16 C17 111(2) . . ?
C18 C17 C16 111.2(17) . . ?
C17 C18 C19 112.1(16) . . ?
C20 C19 C18 112.5(17) . . ?
O3 C11' C12' 113(4) . . ?
C11' C12' C13' 112(2) . . ?
C14' C13' C12' 113(2) . . ?
C15' C14' C13' 112(2) . . ?
N4 C21 N1 124.3(14) 8 . ?
N4 C21 C22 124.7(16) 8 . ?
N1 C21 C22 110.9(15) . . ?
C23 C22 C27 119.8(15) . . ?
C23 C22 C21 132.1(18) . . ?
C27 C22 C21 108.1(17) . . ?
C24 C23 C22 119(2) . . ?
C23 C24 O1 126(2) . . ?
C23 C24 C25 122(2) . . ?
O1 C24 C25 112.4(18) . . ?
C26 C25 O2 125(3) . . ?
C26 C25 C24 119.2(16) . . ?
O2 C25 C24 115(2) . . ?
C25 C26 C27 120(2) . . ?
C26 C27 C22 120.3(19) . . ?
C26 C27 C28 135.1(19) . . ?
C22 C27 C28 104.4(15) . . ?
N2 C28 N1 128.3(15) . . ?
N2 C28 C27 120.7(14) . . ?
N1 C28 C27 111.0(17) . . ?
N3 C29 N2 126.1(14) . . ?
N3 C29 C30 113.2(15) . . ?
N2 C29 C30 120.7(15) . . ?
C35 C30 C31 120.2(17) . . ?
C35 C30 C29 105.5(15) . . ?
C31 C30 C29 134.3(19) . . ?
C32 C31 C30 118(2) . . ?
O3 C32 C31 121(3) . . ?
O3 C32 C33 117(2) . . ?
C31 C32 C33 122(2) . . ?
O4 C33 C34 127(2) . . ?
O4 C33 C32 113(2) . . ?
C34 C33 C32 119.5(19) . . ?
C33 C34 C35 119(2) . . ?
C34 C35 C30 122.0(17) . . ?
C34 C35 C36 130.6(17) . . ?
C30 C35 C36 107.4(16) . . ?
N4 C36 N3 126.7(14) . . ?
N4 C36 C35 124.5(15) . . ?
N3 C36 C35 108.8(16) . . ?
N6 C37 N5 127.3(15) . . ?
N6 C37 C38 124.0(17) . . ?
N5 C37 C38 108.8(17) . . ?
C39 C38 C43 120(2) . . ?
C39 C38 C37 108.5(17) . . ?
C43 C38 C37 131(2) . . ?
C40 C39 C38 123(2) . . ?
C40 C39 C52 132(2) . 8 ?
C38 C39 C52 105.1(17) . 8 ?
C39 C40 C41 117(2) . . ?
C42 C41 C40 121(2) . . ?
C41 C42 C43 125(2) . . ?
C42 C43 C38 115(2) . . ?
N6 C44 N7 128.2(15) . . ?
N6 C44 C45 126.1(16) . . ?
N7 C44 C45 106(2) . . ?
C46 C45 C50 120(2) . . ?
C46 C45 C44 131(2) . . ?
C50 C45 C44 109.1(18) . . ?
C45 C46 C47 119(2) . . ?
C46 C47 C48 120.2(19) . . ?
C47 C48 C49 123(2) . . ?
C48 C49 C50 115(2) . . ?
C49 C50 C45 122.2(18) . . ?
C49 C50 C51 132(2) . . ?
C45 C50 C51 105.6(17) . . ?
N8 C51 N7 127.2(16) . . ?
N8 C51 C50 121.6(16) . . ?
N7 C51 C50 111.1(16) . . ?
N8 C52 N5 126.7(16) . 8 ?
N8 C52 C39 122.0(16) . 8 ?
N5 C52 C39 111.3(19) 8 8 ?
N9 C53 N12 125(2) . 8 ?
N9 C53 C54 126(2) . . ?
N12 C53 C54 108.5(19) 8 . ?
C59 C54 C55 121(2) . . ?
C59 C54 C53 108.7(19) . . ?
C55 C54 C53 130(2) . . ?
C54 C55 C56 114(3) . . ?
C57 C56 C55 124(3) . . ?
C56 C57 C58 120(3) . . ?
C57 C58 C59 119(3) . . ?
C58 C59 C54 122(2) . . ?
C58 C59 C68 133(3) . 8 ?
C54 C59 C68 105.6(19) . 8 ?
N9 C60 N10 130.7(19) . . ?
N9 C60 C61 120(2) . . ?
N10 C60 C61 109(2) . . ?
C66 C61 C62 125(2) . . ?
C66 C61 C60 105.1(19) . . ?
C62 C61 C60 130(3) . . ?
C61 C62 C63 110(3) . . ?
C64 C63 C62 126(3) . . ?
C65 C64 C63 120(3) . . ?
C64 C65 C66 120(3) . . ?
C61 C66 C65 119(2) . . ?
C61 C66 C67 109.0(18) . . ?
C65 C66 C67 132(3) . . ?
N11 C67 N10 130(2) . . ?
N11 C67 C66 124.1(19) . . ?
N10 C67 C66 106(2) . . ?
N11 C68 N12 124(2) . . ?
N11 C68 C59 124(2) . 8 ?
N12 C68 C59 112(2) . 8 ?

_refine_diff_density_max         1.655
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.112



