#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:56:39 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/60/7236085.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7236085
loop_
_publ_author_name
'Seth, Soana'
'Savitha, Govardhan'
'Moorthy, Jarugu Narasimha'
_publ_section_title
;
 Diverse isostructural MOFs by postsynthetic metal node metathesis:
 anionic-to-cationic framework conversion, luminescence and separation of
 dyes
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              22915
_journal_paper_doi               10.1039/C5TA04551G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C104 H104 Cd1.72 N6 O29 Sm1.28'
_chemical_formula_sum            'C104 H104 Cd1.72 N6 O29 Sm1.28'
_chemical_formula_weight         2287.86
_chemical_name_systematic
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/5
_audit_update_record
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                104.736(4)
_cell_angle_beta                 91.538(4)
_cell_angle_gamma                107.955(4)
_cell_formula_units_Z            2
_cell_length_a                   15.813(4)
_cell_length_b                   18.213(4)
_cell_length_c                   27.961(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     7360(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    SHELX-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.1384
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            44824
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_min         0.758
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2518
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.626
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.00000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         32018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          2.916
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1100P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15300
_reflns_number_total             32018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ta04551g2.cif
_cod_data_source_block           Sm@MOF
_cod_database_code               7236085
_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.
;
_shelxl_version_number           2014/5
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Sm1 Sm 0.35875(4) 0.14671(4) 0.74135(2) 0.0550(3) Uani 0.162(10) 1 d . . P
Cd1 Cd 0.35875(4) 0.14671(4) 0.74135(2) 0.0550(3) Uani 0.838(10) 1 d . . P
Sm2 Sm 0.16982(3) 0.23356(2) 0.73177(2) 0.03842(17) Uani 0.833(11) 1 d . . P
Cd2 Cd 0.16982(3) 0.23356(2) 0.73177(2) 0.03842(17) Uani 0.167(11) 1 d . . P
Sm3 Sm 0.02269(4) 0.36610(4) 0.78257(3) 0.0614(3) Uani 0.288(10) 1 d . . P
Cd3 Cd 0.02269(4) 0.36610(4) 0.78257(3) 0.0614(3) Uani 0.712(10) 1 d . . P
O1 O 0.3149(4) 0.3269(3) 0.7658(2) 0.0588(16) Uani 1 1 d . . .
O2 O 0.4237(4) 0.2757(4) 0.7652(2) 0.0608(17) Uani 1 1 d . . .
O3 O 0.8356(5) 0.7019(4) 1.1846(3) 0.077(2) Uani 1 1 d . . .
O4 O 0.9332(6) 0.6460(4) 1.1467(2) 0.082(2) Uani 1 1 d . . .
O5 O 1.2430(4) 1.0328(4) 0.7471(2) 0.0577(16) Uani 1 1 d . . .
O6 O 1.2239(4) 1.1554(3) 0.7757(2) 0.0548(16) Uani 1 1 d . . .
N6 N 0.980(2) 0.6526(14) 0.8379(10) 0.37(2) Uani 1 1 d . . .
H6A H 0.9933 0.6086 0.8235 0.444 Uiso 1 1 calc R U .
H6B H 1.0289 0.6857 0.8579 0.444 Uiso 1 1 calc R U .
O7 O 0.4745(4) 1.1013(4) 0.7430(2) 0.0659(18) Uani 1 1 d . . .
O8 O 0.4259(5) 1.1297(4) 0.8165(3) 0.074(2) Uani 1 1 d . . .
O9 O 0.6393(4) 0.7159(4) 0.8235(3) 0.0686(19) Uani 1 1 d . . .
O10 O 0.8240(5) 0.8549(4) 0.9785(3) 0.073(2) Uani 1 1 d . . .
O11 O 0.6133(4) 0.8728(4) 0.8896(3) 0.078(2) Uani 1 1 d . . .
O12 O 0.9010(4) 0.8429(3) 0.8763(2) 0.0569(16) Uani 1 1 d . . .
O13 O 0.4736(4) 0.6622(3) 0.6365(2) 0.0544(16) Uani 1 1 d . . .
O14 O 0.7701(4) 0.6489(4) 0.6377(2) 0.0622(17) Uani 1 1 d . . .
O15 O 0.5971(4) 0.6508(4) 0.5312(2) 0.0630(17) Uani 1 1 d . . .
O16 O 0.6955(4) 0.8042(4) 0.7018(2) 0.0573(16) Uani 1 1 d . . .
O17 O 0.1497(4) 0.4763(3) 0.7756(2) 0.0499(14) Uani 1 1 d . . .
O18 O 0.1381(4) 0.3556(3) 0.73202(19) 0.0436(13) Uani 1 1 d . . .
O19 O 0.9154(4) 0.4273(3) 0.7878(2) 0.0587(16) Uani 1 1 d . . .
O20 O 0.9658(5) 0.4042(4) 0.7140(3) 0.0690(19) Uani 1 1 d . . .
O21 O 1.0206(4) 1.1957(4) 0.7489(3) 0.0694(19) Uani 1 1 d . . .
O22 O 0.9117(4) 1.2476(4) 0.7501(3) 0.0708(19) Uani 1 1 d . . .
O23 O 0.7285(4) 0.7887(4) 0.3247(2) 0.0576(16) Uani 1 1 d . . .
O24 O 0.6492(4) 0.8727(3) 0.3403(2) 0.0593(17) Uani 1 1 d . . .
O25 O 0.0907(4) 0.2248(3) 0.6511(2) 0.0579(16) Uani 1 1 d . . .
O26 O 0.1103(5) 0.0893(4) 0.6840(2) 0.0652(18) Uani 1 1 d . . .
N1 N 0.0321(7) -0.0295(5) 0.6330(4) 0.086(3) Uani 1 1 d . . .
C1 C 0.3958(7) 0.3344(6) 0.7748(4) 0.061(3) Uani 1 1 d . . .
C2 C 0.4611(5) 0.4152(5) 0.7993(3) 0.050(2) Uani 1 1 d . . .
C3 C 0.5445(7) 0.4215(6) 0.8199(4) 0.067(3) Uani 1 1 d . . .
H3 H 0.5601 0.3752 0.8159 0.081 Uiso 1 1 calc R U .
C4 C 0.6053(6) 0.4948(5) 0.8461(3) 0.060(3) Uani 1 1 d . . .
H4 H 0.6600 0.4966 0.8603 0.072 Uiso 1 1 calc R U .
C5 C 0.5859(7) 0.5671(6) 0.8519(4) 0.071(3) Uani 1 1 d . . .
C6 C 0.5008(7) 0.5593(6) 0.8282(4) 0.087(4) Uani 1 1 d . . .
H6 H 0.4865 0.6054 0.8287 0.105 Uiso 1 1 calc R U .
C7 C 0.4398(8) 0.4855(6) 0.8048(5) 0.097(4) Uani 1 1 d . . .
H7 H 0.3832 0.4823 0.7924 0.117 Uiso 1 1 calc R U .
C8 C 0.6463(6) 0.6430(5) 0.8839(4) 0.064(3) Uani 1 1 d . . .
C9 C 0.6823(7) 0.6441(5) 0.9287(4) 0.071(3) Uani 1 1 d . . .
H9 H 0.6673 0.5965 0.9380 0.085 Uiso 1 1 calc R U .
C10 C 0.7407(6) 0.7134(6) 0.9615(4) 0.066(3) Uani 1 1 d . . .
C11 C 0.7621(6) 0.7843(5) 0.9471(3) 0.055(2) Uani 1 1 d . . .
C12 C 0.7294(6) 0.7847(5) 0.9021(3) 0.051(2) Uani 1 1 d . . .
C13 C 0.6738(6) 0.7156(6) 0.8707(3) 0.056(2) Uani 1 1 d . . .
C14 C 0.7763(6) 0.7091(5) 1.0113(3) 0.055(2) Uani 1 1 d G . .
C15 C 0.7348(6) 0.7206(7) 1.0533(3) 0.094(4) Uani 1 1 d G . .
H15 H 0.6834 0.7353 1.0531 0.113 Uiso 1 1 calc R U .
C16 C 0.7683(8) 0.7104(8) 1.0956(4) 0.098(4) Uani 1 1 d G . .
H16 H 0.7378 0.7184 1.1234 0.118 Uiso 1 1 calc R U .
C17 C 0.8398(7) 0.6905(5) 1.1003(3) 0.053(2) Uani 1 1 d . . .
C18 C 0.8868(13) 0.6859(14) 1.0615(6) 0.186(10) Uani 1 1 d . . .
H18 H 0.9419 0.6783 1.0647 0.223 Uiso 1 1 calc R U .
C19 C 0.8547(13) 0.6924(15) 1.0152(6) 0.209(11) Uani 1 1 d . . .
H19 H 0.8866 0.6854 0.9879 0.251 Uiso 1 1 calc R U .
C20 C 0.8723(7) 0.6746(6) 1.1451(3) 0.058(2) Uani 1 1 d . . .
C21 C 0.6962(9) 0.6995(7) 0.7854(4) 0.088(4) Uani 1 1 d . . .
H21A H 0.6686 0.6972 0.7538 0.132 Uiso 1 1 calc R U .
H21B H 0.7047 0.6490 0.7838 0.132 Uiso 1 1 calc R U .
H21C H 0.7531 0.7414 0.7933 0.132 Uiso 1 1 calc R U .
C22 C 0.7946(15) 0.9018(9) 1.0184(8) 0.217(12) Uani 1 1 d . . .
H22A H 0.8251 0.9577 1.0219 0.326 Uiso 1 1 calc R U .
H22B H 0.8075 0.8892 1.0485 0.326 Uiso 1 1 calc R U .
H22C H 0.7313 0.8906 1.0121 0.326 Uiso 1 1 calc R U .
C23 C 0.7583(5) 0.8588(5) 0.8840(3) 0.048(2) Uani 1 1 d . . .
C24 C 0.8475(6) 0.8865(5) 0.8717(3) 0.052(2) Uani 1 1 d . . .
C25 C 0.8736(6) 0.9535(5) 0.8527(3) 0.048(2) Uani 1 1 d . . .
C26 C 0.8129(6) 0.9905(5) 0.8470(3) 0.049(2) Uani 1 1 d . . .
H26 H 0.8316 1.0361 0.8356 0.059 Uiso 1 1 calc R U .
C27 C 0.7245(6) 0.9648(5) 0.8571(3) 0.048(2) Uani 1 1 d . . .
C28 C 0.7015(6) 0.9007(5) 0.8774(3) 0.051(2) Uani 1 1 d . . .
C29 C 0.9832(7) 0.8857(7) 0.9108(4) 0.085(3) Uani 1 1 d . . .
H29A H 1.0149 0.8492 0.9127 0.128 Uiso 1 1 calc R U .
H29B H 0.9681 0.9074 0.9432 0.128 Uiso 1 1 calc R U .
H29C H 1.0203 0.9286 0.8990 0.128 Uiso 1 1 calc R U .
C30 C 0.5350(12) 0.8289(12) 0.8492(8) 0.181(8) Uani 1 1 d . . .
H30A H 0.4831 0.8043 0.8637 0.271 Uiso 1 1 calc R U .
H30B H 0.5494 0.7882 0.8248 0.271 Uiso 1 1 calc R U .
H30C H 0.5229 0.8663 0.8335 0.271 Uiso 1 1 calc R U .
C31 C 0.9635(5) 0.9818(5) 0.8343(3) 0.047(2) Uani 1 1 d . . .
C32 C 0.9945(5) 0.9294(5) 0.7999(3) 0.050(2) Uani 1 1 d . . .
H32 H 0.9639 0.8745 0.7909 0.060 Uiso 1 1 calc R U .
C33 C 1.0720(6) 0.9598(6) 0.7789(3) 0.057(2) Uani 1 1 d . . .
H33 H 1.0940 0.9249 0.7564 0.068 Uiso 1 1 calc R U .
C34 C 1.1168(6) 1.0425(5) 0.7913(3) 0.049(2) Uani 1 1 d . . .
C35 C 1.0846(6) 1.0943(5) 0.8274(4) 0.057(2) Uani 1 1 d . . .
H35 H 1.1150 1.1493 0.8369 0.069 Uiso 1 1 calc R U .
C36 C 1.0092(5) 1.0639(5) 0.8484(3) 0.047(2) Uani 1 1 d . . .
H36 H 0.9884 1.0982 0.8721 0.056 Uiso 1 1 calc R U .
C37 C 1.1996(6) 1.0753(6) 0.7696(3) 0.054(2) Uani 1 1 d . . .
C38 C 0.6615(6) 1.0059(5) 0.8435(3) 0.047(2) Uani 1 1 d . . .
C39 C 0.6664(5) 1.0215(5) 0.7979(3) 0.049(2) Uani 1 1 d . . .
H39 H 0.7099 1.0096 0.7785 0.059 Uiso 1 1 calc R U .
C40 C 0.6094(6) 1.0538(5) 0.7802(3) 0.052(2) Uani 1 1 d . . .
H40 H 0.6133 1.0630 0.7490 0.062 Uiso 1 1 calc R U .
C41 C 0.5447(6) 1.0731(5) 0.8095(3) 0.056(2) Uani 1 1 d . . .
C42 C 0.5423(7) 1.0612(6) 0.8555(4) 0.064(3) Uani 1 1 d . . .
H42 H 0.5018 1.0761 0.8761 0.077 Uiso 1 1 calc R U .
C43 C 0.6023(6) 1.0254(6) 0.8722(4) 0.061(3) Uani 1 1 d . . .
H43 H 0.5996 1.0159 0.9034 0.074 Uiso 1 1 calc R U .
C44 C 0.4768(7) 1.1046(6) 0.7897(4) 0.065(3) Uani 1 1 d . . .
C45 C 0.1742(5) 0.4321(5) 0.7448(3) 0.0396(18) Uani 1 1 d . . .
C46 C 0.2562(5) 0.4672(5) 0.7187(3) 0.0404(18) Uani 1 1 d . . .
C47 C 0.2868(5) 0.4191(5) 0.6859(3) 0.048(2) Uani 1 1 d . . .
H47 H 0.2547 0.3645 0.6760 0.058 Uiso 1 1 calc R U .
C48 C 0.3655(6) 0.4468(6) 0.6655(3) 0.059(2) Uani 1 1 d . . .
H48 H 0.3847 0.4116 0.6415 0.071 Uiso 1 1 calc R U .
C49 C 0.4158(6) 0.5292(5) 0.6818(3) 0.050(2) Uani 1 1 d . . .
C50 C 0.3793(5) 0.5800(5) 0.7137(3) 0.049(2) Uani 1 1 d . . .
H50 H 0.4080 0.6353 0.7220 0.059 Uiso 1 1 calc R U .
C51 C 0.3018(6) 0.5500(5) 0.7331(3) 0.055(2) Uani 1 1 d . . .
H51 H 0.2795 0.5845 0.7558 0.066 Uiso 1 1 calc R U .
C52 C 0.5049(6) 0.5586(5) 0.6665(3) 0.049(2) Uani 1 1 d . . .
C53 C 0.5688(6) 0.5249(5) 0.6766(3) 0.056(2) Uani 1 1 d . . .
H53 H 0.5511 0.4802 0.6888 0.067 Uiso 1 1 calc R U .
C54 C 0.6596(5) 0.5558(5) 0.6690(3) 0.049(2) Uani 1 1 d . . .
C55 C 0.6826(6) 0.6177(5) 0.6476(3) 0.052(2) Uani 1 1 d . . .
C56 C 0.6216(5) 0.6545(5) 0.6363(3) 0.045(2) Uani 1 1 d . . .
C57 C 0.5335(6) 0.6234(5) 0.6455(3) 0.047(2) Uani 1 1 d . . .
C58 C 0.4068(6) 0.6183(6) 0.5934(3) 0.065(3) Uani 1 1 d . . .
H58A H 0.3706 0.6504 0.5890 0.097 Uiso 1 1 calc R U .
H58B H 0.3695 0.5689 0.5985 0.097 Uiso 1 1 calc R U .
H58C H 0.4364 0.6068 0.5642 0.097 Uiso 1 1 calc R U .
C59 C 0.8334(6) 0.6989(6) 0.6788(4) 0.071(3) Uani 1 1 d . . .
H59A H 0.8923 0.7114 0.6683 0.107 Uiso 1 1 calc R U .
H59B H 0.8310 0.6715 0.7041 0.107 Uiso 1 1 calc R U .
H59C H 0.8200 0.7476 0.6918 0.107 Uiso 1 1 calc R U .
C60 C 0.7218(6) 0.5185(5) 0.6851(4) 0.055(2) Uani 1 1 d . . .
C61 C 0.7165(6) 0.5032(5) 0.7319(4) 0.061(3) Uani 1 1 d . . .
H61 H 0.6708 0.5114 0.7505 0.073 Uiso 1 1 calc R U .
C62 C 0.7811(6) 0.4750(6) 0.7505(4) 0.066(3) Uani 1 1 d . . .
H62 H 0.7791 0.4675 0.7822 0.079 Uiso 1 1 calc R U .
C63 C 0.8460(6) 0.4589(5) 0.7229(3) 0.049(2) Uani 1 1 d . . .
C64 C 0.8513(7) 0.4704(5) 0.6747(3) 0.061(3) Uani 1 1 d . . .
H64 H 0.8949 0.4588 0.6553 0.073 Uiso 1 1 calc R U .
C65 C 0.7860(7) 0.5011(5) 0.6570(4) 0.064(3) Uani 1 1 d . . .
H65 H 0.7878 0.5091 0.6254 0.077 Uiso 1 1 calc R U .
C66 C 0.9129(7) 0.4280(5) 0.7432(3) 0.055(2) Uani 1 1 d . . .
C67 C 0.6497(6) 0.7264(5) 0.6175(3) 0.046(2) Uani 1 1 d . . .
C68 C 0.6865(5) 0.8016(5) 0.6515(3) 0.047(2) Uani 1 1 d . . .
C69 C 0.7113(5) 0.8725(5) 0.6374(3) 0.045(2) Uani 1 1 d . . .
C70 C 0.6970(6) 0.8651(5) 0.5874(3) 0.050(2) Uani 1 1 d . . .
H70 H 0.7113 0.9120 0.5774 0.059 Uiso 1 1 calc R U .
C71 C 0.6630(5) 0.7932(5) 0.5514(3) 0.046(2) Uani 1 1 d . . .
C72 C 0.6400(6) 0.7229(5) 0.5678(3) 0.051(2) Uani 1 1 d . . .
C73 C 0.6244(6) 0.8226(6) 0.7285(3) 0.061(2) Uani 1 1 d . . .
H73A H 0.6369 0.8272 0.7632 0.091 Uiso 1 1 calc R U .
H73B H 0.5688 0.7805 0.7153 0.091 Uiso 1 1 calc R U .
H73C H 0.6201 0.8725 0.7250 0.091 Uiso 1 1 calc R U .
C74 C 0.6368(8) 0.5895(6) 0.5253(4) 0.085(4) Uani 1 1 d . . .
H74A H 0.6268 0.5589 0.4910 0.128 Uiso 1 1 calc R U .
H74B H 0.6106 0.5549 0.5455 0.128 Uiso 1 1 calc R U .
H74C H 0.7000 0.6134 0.5355 0.128 Uiso 1 1 calc R U .
C75 C 0.7613(6) 0.9535(5) 0.6710(3) 0.048(2) Uani 1 1 d . . .
C76 C 0.8350(6) 0.9656(5) 0.7045(3) 0.054(2) Uani 1 1 d . . .
H76 H 0.8440 0.9216 0.7121 0.065 Uiso 1 1 calc R U .
C77 C 0.8938(6) 1.0404(5) 0.7260(3) 0.049(2) Uani 1 1 d . . .
H77 H 0.9471 1.0463 0.7438 0.058 Uiso 1 1 calc R U .
C78 C 0.8745(6) 1.1083(5) 0.7215(3) 0.052(2) Uani 1 1 d . . .
C79 C 0.7958(6) 1.0976(5) 0.6924(3) 0.051(2) Uani 1 1 d . . .
H79 H 0.7800 1.1420 0.6904 0.061 Uiso 1 1 calc R U .
C80 C 0.7413(6) 1.0206(5) 0.6665(3) 0.050(2) Uani 1 1 d . . .
H80 H 0.6909 1.0141 0.6459 0.060 Uiso 1 1 calc R U .
C81 C 0.9399(6) 1.1891(5) 0.7410(3) 0.051(2) Uani 1 1 d . . .
C82 C 0.6586(6) 0.7937(5) 0.4987(3) 0.0439(19) Uani 1 1 d . . .
C83 C 0.7054(6) 0.7527(5) 0.4650(3) 0.052(2) Uani 1 1 d . . .
H83 H 0.7305 0.7178 0.4743 0.063 Uiso 1 1 calc R U .
C84 C 0.7135(6) 0.7644(5) 0.4193(3) 0.052(2) Uani 1 1 d . . .
H84 H 0.7461 0.7385 0.3980 0.062 Uiso 1 1 calc R U .
C85 C 0.6746(5) 0.8142(5) 0.4029(3) 0.046(2) Uani 1 1 d . . .
C86 C 0.6259(6) 0.8517(5) 0.4353(3) 0.046(2) Uani 1 1 d . . .
H86 H 0.5971 0.8834 0.4249 0.056 Uiso 1 1 calc R U .
C87 C 0.6195(6) 0.8429(5) 0.4826(3) 0.048(2) Uani 1 1 d . . .
H87 H 0.5886 0.8704 0.5040 0.057 Uiso 1 1 calc R U .
C88 C 0.6856(6) 0.8269(5) 0.3527(3) 0.047(2) Uani 1 1 d . . .
C89 C 0.0468(7) 0.0445(6) 0.6545(4) 0.063(3) Uani 1 1 d . . .
H89 H 0.0041 0.0664 0.6467 0.076 Uiso 1 1 calc R U .
C90 C -0.0495(10) -0.0777(8) 0.5991(6) 0.139(6) Uani 1 1 d . . .
H90A H -0.0339 -0.0959 0.5662 0.209 Uiso 1 1 calc R U .
H90B H -0.0873 -0.0456 0.5983 0.209 Uiso 1 1 calc R U .
H90C H -0.0807 -0.1232 0.6104 0.209 Uiso 1 1 calc R U .
C91 C 0.0924(12) -0.0706(9) 0.6408(6) 0.150(7) Uani 1 1 d . . .
H91A H 0.1052 -0.0982 0.6092 0.225 Uiso 1 1 calc R U .
H91B H 0.0657 -0.1087 0.6588 0.225 Uiso 1 1 calc R U .
H91C H 0.1469 -0.0325 0.6595 0.225 Uiso 1 1 calc R U .
O29 O 0.0057(12) 0.8933(9) 0.4350(5) 0.187(6) Uani 1 1 d . . .
N2 N 0.1577(13) 0.9448(10) 0.4718(7) 0.177(7) Uani 1 1 d . . .
C98 C 0.1379(12) 1.0069(9) 0.5100(6) 0.172(10) Uani 1 1 d . . .
H98A H 0.1790 1.0586 0.5107 0.257 Uiso 1 1 calc R U .
H98B H 0.1438 0.9972 0.5419 0.257 Uiso 1 1 calc R U .
H98C H 0.0778 1.0057 0.5024 0.257 Uiso 1 1 calc R U .
C99 C 0.0948(18) 0.8877(15) 0.4337(10) 0.210(12) Uani 1 1 d . . .
H99 H 0.1091 0.8493 0.4095 0.252 Uiso 1 1 calc R U .
C100 C 0.2407(15) 0.9381(10) 0.4848(11) 0.236(14) Uani 1 1 d . . .
H10A H 0.2368 0.9159 0.5127 0.353 Uiso 1 1 calc R U .
H10B H 0.2854 0.9903 0.4936 0.353 Uiso 1 1 calc R U .
H10C H 0.2566 0.9036 0.4571 0.353 Uiso 1 1 calc R U .
O28 O 0.3987(13) 0.9016(12) 0.3974(9) 0.272(9) Uani 1 1 d . . .
N3 N 0.3711(12) 0.7701(9) 0.3408(6) 0.160(7) Uani 1 1 d . . .
C95 C 0.4206(13) 0.8505(14) 0.3550(8) 0.140(6) Uani 1 1 d . . .
H95 H 0.4672 0.8711 0.3376 0.168 Uiso 1 1 calc R U .
C96 C 0.2793(9) 0.7463(8) 0.3657(8) 0.171(9) Uani 1 1 d . . .
H96A H 0.2760 0.7019 0.3789 0.256 Uiso 1 1 calc R U .
H96B H 0.2293 0.7313 0.3409 0.256 Uiso 1 1 calc R U .
H96C H 0.2780 0.7914 0.3920 0.256 Uiso 1 1 calc R U .
C97 C 0.4242(16) 0.7241(12) 0.3157(8) 0.207(10) Uani 1 1 d . . .
H97A H 0.4152 0.6773 0.3273 0.311 Uiso 1 1 calc R U .
H97B H 0.4862 0.7563 0.3226 0.311 Uiso 1 1 calc R U .
H97C H 0.4065 0.7081 0.2805 0.311 Uiso 1 1 calc R U .
C103 C -0.102(2) 0.6794(16) 0.5473(9) 0.275(15) Uani 1 1 d . . .
H10D H -0.1364 0.7111 0.5642 0.412 Uiso 1 1 calc R U .
H10E H -0.0413 0.7013 0.5628 0.412 Uiso 1 1 calc R U .
H10F H -0.1272 0.6251 0.5490 0.412 Uiso 1 1 calc R U .
C102 C -0.1528(13) 0.5844(14) 0.4367(13) 0.285(18) Uani 1 1 d . . .
H10G H -0.1762 0.5417 0.4518 0.427 Uiso 1 1 calc R U .
H10H H -0.1074 0.5739 0.4166 0.427 Uiso 1 1 calc R U .
H10I H -0.2002 0.5880 0.4162 0.427 Uiso 1 1 calc R U .
O27 O 0.2616(9) 0.5445(7) 0.4734(5) 0.154(4) Uani 1 1 d . . .
N4 N 0.3576(9) 0.6660(8) 0.4709(5) 0.124(4) Uani 1 1 d . . .
C92 C 0.3756(14) 0.7555(10) 0.4912(10) 0.227(12) Uani 1 1 d . . .
H92A H 0.3891 0.7807 0.4649 0.341 Uiso 1 1 calc R U .
H92B H 0.4254 0.7777 0.5168 0.341 Uiso 1 1 calc R U .
H92C H 0.3236 0.7648 0.5049 0.341 Uiso 1 1 calc R U .
C93 C 0.2846(13) 0.6186(11) 0.4832(8) 0.160(8) Uani 1 1 d . . .
H93 H 0.2470 0.6433 0.5008 0.192 Uiso 1 1 calc R U .
C94 C 0.4214(13) 0.6344(10) 0.4447(6) 0.158(7) Uani 1 1 d . . .
H94A H 0.3970 0.5769 0.4335 0.237 Uiso 1 1 calc R U .
H94B H 0.4756 0.6500 0.4665 0.237 Uiso 1 1 calc R U .
H94C H 0.4340 0.6553 0.4165 0.237 Uiso 1 1 calc R U .
C202 C 0.910(2) 0.6258(17) 0.8742(10) 0.34(3) Uani 1 1 d . . .
H20A H 0.9396 0.6169 0.9016 0.503 Uiso 1 1 calc R U .
H20B H 0.8639 0.5770 0.8566 0.503 Uiso 1 1 calc R U .
H20C H 0.8840 0.6671 0.8865 0.503 Uiso 1 1 calc R U .
C200 C 0.9737(19) 0.6994(15) 0.7874(12) 0.34(2) Uani 1 1 d . . .
H20D H 1.0321 0.7183 0.7772 0.503 Uiso 1 1 calc R U .
H20E H 0.9518 0.7438 0.7990 0.503 Uiso 1 1 calc R U .
H20F H 0.9337 0.6606 0.7596 0.503 Uiso 1 1 calc R U .
N5 N -0.1039(14) 0.681(2) 0.4860(6) 0.40(2) Uani 1 1 d . . .
H5A H -0.0477 0.7027 0.4804 0.482 Uiso 1 1 calc R U .
H5B H -0.1337 0.7134 0.4820 0.482 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Sm1 O24 99.5(2) . 2_666
O2 Sm1 O7 102.1(2) . 1_545
O24 Sm1 O7 92.8(2) 2_666 1_545
O2 Sm1 O5 149.3(2) . 1_445
O24 Sm1 O5 101.0(2) 2_666 1_445
O7 Sm1 O5 99.5(2) 1_545 1_445
O2 Sm1 O6 93.0(2) . 1_445
O24 Sm1 O6 114.0(2) 2_666 1_445
O7 Sm1 O6 146.63(19) 1_545 1_445
O5 Sm1 O6 57.65(19) 1_445 1_445
O2 Sm1 O8 92.0(2) . 1_545
O24 Sm1 O8 148.3(2) 2_666 1_545
O7 Sm1 O8 55.8(2) 1_545 1_545
O5 Sm1 O8 82.4(2) 1_445 1_545
O6 Sm1 O8 94.5(2) 1_445 1_545
O2 Sm1 C44 98.3(3) . 1_545
O24 Sm1 C44 121.3(3) 2_666 1_545
O7 Sm1 C44 28.7(3) 1_545 1_545
O5 Sm1 C44 90.4(3) 1_445 1_545
O6 Sm1 C44 120.3(3) 1_445 1_545
O8 Sm1 C44 27.2(3) 1_545 1_545
O2 Sm1 C37 122.2(3) . 1_445
O24 Sm1 C37 111.5(3) 2_666 1_445
O7 Sm1 C37 122.7(3) 1_545 1_445
O5 Sm1 C37 27.7(2) 1_445 1_445
O6 Sm1 C37 30.1(2) 1_445 1_445
O8 Sm1 C37 86.1(2) 1_545 1_445
C44 Sm1 C37 104.6(3) 1_545 1_445
O2 Sm1 C88 84.6(2) . 2_666
O24 Sm1 C88 24.0(2) 2_666 2_666
O7 Sm1 C88 114.5(3) 1_545 2_666
O5 Sm1 C88 105.8(2) 1_445 2_666
O6 Sm1 C88 96.2(2) 1_445 2_666
O8 Sm1 C88 168.9(3) 1_545 2_666
C44 Sm1 C88 143.0(3) 1_545 2_666
C37 Sm1 C88 104.7(2) 1_445 2_666
O2 Sm1 O23 74.4(2) . 2_666
O24 Sm1 O23 48.75(18) 2_666 2_666
O7 Sm1 O23 138.3(2) 1_545 2_666
O5 Sm1 O23 102.89(19) 1_445 2_666
O6 Sm1 O23 74.32(17) 1_445 2_666
O8 Sm1 O23 161.6(2) 1_545 2_666
C44 Sm1 O23 164.5(3) 1_545 2_666
C37 Sm1 O23 90.8(2) 1_445 2_666
C88 Sm1 O23 24.98(19) 2_666 2_666
O2 Sm1 Sm2 75.44(15) . .
O24 Sm1 Sm2 84.07(15) 2_666 .
O7 Sm1 Sm2 175.58(16) 1_545 .
O5 Sm1 Sm2 84.15(14) 1_445 .
O6 Sm1 Sm2 37.75(11) 1_445 .
O8 Sm1 Sm2 127.52(17) 1_545 .
C44 Sm1 Sm2 154.6(3) 1_545 .
C37 Sm1 Sm2 61.48(19) 1_445 .
C88 Sm1 Sm2 61.86(19) 2_666 .
O23 Sm1 Sm2 37.70(12) 2_666 .
O23 Sm2 O21 146.6(2) 2_666 1_445
O23 Sm2 O3 141.4(2) 2_666 2_667
O21 Sm2 O3 71.3(2) 1_445 2_667
O23 Sm2 O1 71.4(2) 2_666 .
O21 Sm2 O1 142.0(2) 1_445 .
O3 Sm2 O1 71.3(2) 2_667 .
O23 Sm2 O6 86.3(2) 2_666 1_445
O21 Sm2 O6 98.6(2) 1_445 1_445
O3 Sm2 O6 77.8(2) 2_667 1_445
O1 Sm2 O6 80.21(19) . 1_445
O23 Sm2 O18 110.80(19) 2_666 .
O21 Sm2 O18 80.9(2) 1_445 .
O3 Sm2 O18 73.5(2) 2_667 .
O1 Sm2 O18 82.08(18) . .
O6 Sm2 O18 149.81(19) 1_445 .
O23 Sm2 O26 73.3(2) 2_666 .
O21 Sm2 O26 77.2(2) 1_445 .
O3 Sm2 O26 131.0(2) 2_667 .
O1 Sm2 O26 135.2(2) . .
O6 Sm2 O26 70.9(2) 1_445 .
O18 Sm2 O26 136.8(2) . .
O23 Sm2 O25 77.2(2) 2_666 .
O21 Sm2 O25 79.2(2) 1_445 .
O3 Sm2 O25 133.9(2) 2_667 .
O1 Sm2 O25 124.0(2) . .
O6 Sm2 O25 142.6(2) 1_445 .
O18 Sm2 O25 67.29(18) . .
O26 Sm2 O25 72.3(2) . .
O23 Sm2 Sm1 50.40(14) 2_666 .
O21 Sm2 Sm1 133.18(15) 1_445 .
O3 Sm2 Sm1 102.48(18) 2_667 .
O1 Sm2 Sm1 62.98(14) . .
O6 Sm2 Sm1 37.29(15) 1_445 .
O18 Sm2 Sm1 143.61(12) . .
O26 Sm2 Sm1 73.48(17) . .
O25 Sm2 Sm1 123.49(14) . .
O23 Sm2 Sm3 145.49(14) 2_666 .
O21 Sm2 Sm3 50.21(16) 1_445 .
O3 Sm2 Sm3 52.64(18) 2_667 .
O1 Sm2 Sm3 99.89(15) . .
O6 Sm2 Sm3 125.99(15) 1_445 .
O18 Sm2 Sm3 35.05(13) . .
O26 Sm2 Sm3 124.69(17) . .
O25 Sm2 Sm3 81.21(14) . .
Sm1 Sm2 Sm3 154.66(2) . .
O4 Sm3 O22 102.4(3) 2_667 1_445
O4 Sm3 O19 113.3(2) 2_667 1_455
O22 Sm3 O19 87.6(2) 1_445 1_455
O4 Sm3 O18 105.5(2) 2_667 .
O22 Sm3 O18 103.4(2) 1_445 .
O19 Sm3 O18 136.27(19) 1_455 .
O4 Sm3 O17 99.3(3) 2_667 .
O22 Sm3 O17 152.5(2) 1_445 .
O19 Sm3 O17 99.1(2) 1_455 .
O18 Sm3 O17 54.13(18) . .
O4 Sm3 O20 167.8(3) 2_667 1_455
O22 Sm3 O20 83.8(2) 1_445 1_455
O19 Sm3 O20 55.9(2) 1_455 1_455
O18 Sm3 O20 83.0(2) . 1_455
O17 Sm3 O20 78.3(2) . 1_455
O4 Sm3 C66 140.8(3) 2_667 1_455
O22 Sm3 C66 84.1(3) 1_445 1_455
O19 Sm3 C66 27.6(2) 1_455 1_455
O18 Sm3 C66 110.5(3) . 1_455
O17 Sm3 C66 89.7(2) . 1_455
O20 Sm3 C66 28.3(2) 1_455 1_455
O4 Sm3 C45 105.4(3) 2_667 .
O22 Sm3 C45 129.4(3) 1_445 .
O19 Sm3 C45 117.7(2) 1_455 .
O18 Sm3 C45 28.3(2) . .
O17 Sm3 C45 25.9(2) . .
O20 Sm3 C45 77.8(2) 1_455 .
C66 Sm3 C45 99.3(3) 1_455 .
O4 Sm3 C20 21.5(3) 2_667 2_667
O22 Sm3 C20 101.8(3) 1_445 2_667
O19 Sm3 C20 134.8(2) 1_455 2_667
O18 Sm3 C20 84.9(2) . 2_667
O17 Sm3 C20 92.3(2) . 2_667
O20 Sm3 C20 167.5(3) 1_455 2_667
C66 Sm3 C20 162.0(3) 1_455 2_667
C45 Sm3 C20 90.1(3) . 2_667
O4 Sm3 C81 92.2(3) 2_667 1_445
O22 Sm3 C81 22.8(2) 1_445 1_445
O19 Sm3 C81 110.4(2) 1_455 1_445
O18 Sm3 C81 86.7(2) . 1_445
O17 Sm3 C81 140.8(2) . 1_445
O20 Sm3 C81 97.2(2) 1_455 1_445
C66 Sm3 C81 104.6(3) 1_455 1_445
C45 Sm3 C81 114.9(3) . 1_445
C20 Sm3 C81 84.9(2) 2_667 1_445
O4 Sm3 Sm2 82.8(2) 2_667 .
O22 Sm3 Sm2 81.45(18) 1_445 .
O19 Sm3 Sm2 162.32(15) 1_455 .
O18 Sm3 Sm2 36.07(11) . .
O17 Sm3 Sm2 84.78(14) . .
O20 Sm3 Sm2 108.78(17) 1_455 .
C66 Sm3 Sm2 136.3(2) 1_455 .
C45 Sm3 Sm2 61.40(19) . .
C20 Sm3 Sm2 61.69(19) 2_667 .
C81 Sm3 Sm2 59.58(18) 1_445 .
C1 O1 Sm2 144.7(6) . .
C1 O2 Sm1 133.8(6) . .
C20 O3 Cd2 157.0(6) . 2_667
C20 O3 Sm2 157.0(6) . 2_667
Cd2 O3 Sm2 0.0 2_667 2_667
C20 O4 Cd3 118.3(6) . 2_667
C20 O4 Sm3 118.3(6) . 2_667
Cd3 O4 Sm3 0.0 2_667 2_667
C37 O5 Cd1 91.6(5) . 1_665
C37 O5 Sm1 91.6(5) . 1_665
Cd1 O5 Sm1 0.0 1_665 1_665
C37 O6 Cd1 87.3(5) . 1_665
C37 O6 Sm1 87.3(5) . 1_665
Cd1 O6 Sm1 0.0 1_665 1_665
C37 O6 Cd2 131.4(5) . 1_665
Cd1 O6 Cd2 105.0(2) 1_665 1_665
Sm1 O6 Cd2 105.0(2) 1_665 1_665
C37 O6 Sm2 131.4(5) . 1_665
Cd1 O6 Sm2 105.0(2) 1_665 1_665
Sm1 O6 Sm2 105.0(2) 1_665 1_665
Cd2 O6 Sm2 0.0 1_665 1_665
C202 N6 C200 131(3) . .
C202 N6 H6A 104.5 . .
C200 N6 H6A 104.5 . .
C202 N6 H6B 104.6 . .
C200 N6 H6B 104.5 . .
H6A N6 H6B 105.6 . .
C44 O7 Cd1 95.2(6) . 1_565
C44 O7 Sm1 95.2(6) . 1_565
Cd1 O7 Sm1 0.0 1_565 1_565
C44 O8 Cd1 86.4(6) . 1_565
C44 O8 Sm1 86.4(6) . 1_565
Cd1 O8 Sm1 0.0 1_565 1_565
C13 O9 C21 112.4(7) . .
C22 O10 C11 119.5(11) . .
C28 O11 C30 120.9(10) . .
C24 O12 C29 115.8(7) . .
C57 O13 C58 115.1(6) . .
C55 O14 C59 116.7(7) . .
C72 O15 C74 116.9(8) . .
C68 O16 C73 114.0(6) . .
C45 O17 Sm3 90.7(5) . .
C45 O18 Sm3 90.8(5) . .
C45 O18 Sm2 141.8(5) . .
Sm3 O18 Sm2 108.87(19) . .
C66 O19 Cd3 94.3(6) . 1_655
C66 O19 Sm3 94.3(6) . 1_655
Cd3 O19 Sm3 0.0 1_655 1_655
C66 O20 Cd3 86.9(5) . 1_655
C66 O20 Sm3 86.9(5) . 1_655
Cd3 O20 Sm3 0.0 1_655 1_655
C81 O21 Cd2 152.7(6) . 1_665
C81 O21 Sm2 152.7(6) . 1_665
Cd2 O21 Sm2 0.0 1_665 1_665
C81 O22 Cd3 112.5(6) . 1_665
C81 O22 Sm3 112.5(6) . 1_665
Cd3 O22 Sm3 0.0 1_665 1_665
C88 O23 Cd2 158.1(5) . 2_666
C88 O23 Sm2 158.1(5) . 2_666
Cd2 O23 Sm2 0.0 2_666 2_666
C88 O23 Sm1 75.4(4) . 2_666
Cd2 O23 Sm1 91.90(18) 2_666 2_666
Sm2 O23 Sm1 91.90(18) 2_666 2_666
C88 O24 Cd1 110.1(5) . 2_666
C88 O24 Sm1 110.1(5) . 2_666
Cd1 O24 Sm1 0.0 2_666 2_666
C89 O26 Sm2 138.6(7) . .
C89 N1 C91 122.5(11) . .
C89 N1 C90 121.3(11) . .
C91 N1 C90 116.1(10) . .
O2 C1 O1 122.3(9) . .
O2 C1 C2 118.1(9) . .
O1 C1 C2 119.6(9) . .
C3 C2 C7 118.1(9) . .
C3 C2 C1 119.5(8) . .
C7 C2 C1 122.3(8) . .
C2 C3 C4 121.7(9) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
C3 C4 C5 121.4(9) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C4 C5 C6 115.8(9) . .
C4 C5 C8 120.9(8) . .
C6 C5 C8 123.1(9) . .
C7 C6 C5 121.5(9) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C6 C7 C2 121.2(10) . .
C6 C7 H7 119.4 . .
C2 C7 H7 119.4 . .
C9 C8 C13 116.6(8) . .
C9 C8 C5 118.8(8) . .
C13 C8 C5 124.6(8) . .
C8 C9 C10 122.7(8) . .
C8 C9 H9 118.6 . .
C10 C9 H9 118.6 . .
C9 C10 C11 117.8(8) . .
C9 C10 C14 119.0(8) . .
C11 C10 C14 123.2(9) . .
C12 C11 C10 120.9(9) . .
C12 C11 O10 119.7(8) . .
C10 C11 O10 119.3(8) . .
C11 C12 C13 119.8(8) . .
C11 C12 C23 121.7(8) . .
C13 C12 C23 118.3(7) . .
C12 C13 C8 122.0(8) . .
C12 C13 O9 120.0(7) . .
C8 C13 O9 118.0(8) . .
C15 C14 C19 116.8(7) . .
C15 C14 C10 124.0(8) . .
C19 C14 C10 119.2(10) . .
C14 C15 C16 120.0 . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 125.2(7) . .
C17 C16 H16 117.4 . .
C15 C16 H16 117.4 . .
C16 C17 C18 116.6(10) . .
C16 C17 C20 124.8(9) . .
C18 C17 C20 118.6(10) . .
C17 C18 C19 121.6(14) . .
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
C14 C19 C18 119.3(13) . .
C14 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
O4 C20 O3 123.5(9) . .
O4 C20 C17 123.8(9) . .
O3 C20 C17 112.4(9) . .
O4 C20 Sm3 40.1(4) . 2_667
O3 C20 Sm3 83.4(5) . 2_667
C17 C20 Sm3 163.7(7) . 2_667
O9 C21 H21A 109.5 . .
O9 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O9 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O10 C22 H22A 109.5 . .
O10 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O10 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C28 C23 C24 117.9(7) . .
C28 C23 C12 123.0(8) . .
C24 C23 C12 119.1(7) . .
O12 C24 C25 123.3(8) . .
O12 C24 C23 117.2(7) . .
C25 C24 C23 119.3(8) . .
C26 C25 C24 118.7(8) . .
C26 C25 C31 118.4(7) . .
C24 C25 C31 122.7(7) . .
C25 C26 C27 124.2(7) . .
C25 C26 H26 117.9 . .
C27 C26 H26 117.9 . .
C28 C27 C26 115.8(7) . .
C28 C27 C38 125.6(8) . .
C26 C27 C38 118.6(7) . .
C27 C28 C23 123.8(8) . .
C27 C28 O11 118.7(7) . .
C23 C28 O11 117.4(7) . .
O12 C29 H29A 109.5 . .
O12 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O12 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O11 C30 H30A 109.5 . .
O11 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O11 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C36 120.9(8) . .
C32 C31 C25 121.3(7) . .
C36 C31 C25 117.3(8) . .
C31 C32 C33 119.3(8) . .
C31 C32 H32 120.3 . .
C33 C32 H32 120.3 . .
C32 C33 C34 120.4(8) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C33 C34 C35 118.8(8) . .
C33 C34 C37 120.8(9) . .
C35 C34 C37 120.3(8) . .
C36 C35 C34 120.4(8) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C35 C36 C31 120.0(9) . .
C35 C36 H36 120.0 . .
C31 C36 H36 120.0 . .
O5 C37 O6 122.9(8) . .
O5 C37 C34 123.2(8) . .
O6 C37 C34 113.9(8) . .
O5 C37 Cd1 60.7(4) . 1_665
O6 C37 Cd1 62.6(4) . 1_665
C34 C37 Cd1 173.0(7) . 1_665
O5 C37 Sm1 60.7(4) . 1_665
O6 C37 Sm1 62.6(4) . 1_665
C34 C37 Sm1 173.0(7) . 1_665
Cd1 C37 Sm1 0.0 1_665 1_665
C43 C38 C39 119.7(8) . .
C43 C38 C27 123.8(8) . .
C39 C38 C27 116.5(8) . .
C40 C39 C38 121.9(9) . .
C40 C39 H39 119.1 . .
C38 C39 H39 119.1 . .
C39 C40 C41 119.4(8) . .
C39 C40 H40 120.3 . .
C41 C40 H40 120.3 . .
C42 C41 C40 118.9(8) . .
C42 C41 C44 120.6(9) . .
C40 C41 C44 120.5(8) . .
C41 C42 C43 119.9(9) . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C38 C43 C42 120.1(9) . .
C38 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
O8 C44 O7 122.6(8) . .
O8 C44 C41 121.4(9) . .
O7 C44 C41 116.1(10) . .
O8 C44 Cd1 66.4(5) . 1_565
O7 C44 Cd1 56.1(4) . 1_565
C41 C44 Cd1 171.5(8) . 1_565
O8 C44 Sm1 66.4(5) . 1_565
O7 C44 Sm1 56.1(4) . 1_565
C41 C44 Sm1 171.5(8) . 1_565
Cd1 C44 Sm1 0.0 1_565 1_565
O17 C45 O18 124.0(7) . .
O17 C45 C46 119.0(8) . .
O18 C45 C46 117.0(7) . .
O17 C45 Sm3 63.3(4) . .
O18 C45 Sm3 61.0(4) . .
C46 C45 Sm3 175.1(5) . .
C47 C46 C51 119.9(8) . .
C47 C46 C45 120.2(7) . .
C51 C46 C45 119.7(8) . .
C46 C47 C48 122.4(8) . .
C46 C47 H47 118.8 . .
C48 C47 H47 118.8 . .
C47 C48 C49 118.8(9) . .
C47 C48 H48 120.6 . .
C49 C48 H48 120.6 . .
C50 C49 C48 118.0(8) . .
C50 C49 C52 121.7(8) . .
C48 C49 C52 120.3(8) . .
C51 C50 C49 120.8(8) . .
C51 C50 H50 119.6 . .
C49 C50 H50 119.6 . .
C50 C51 C46 119.6(9) . .
C50 C51 H51 120.2 . .
C46 C51 H51 120.2 . .
C53 C52 C57 116.7(8) . .
C53 C52 C49 118.4(7) . .
C57 C52 C49 124.7(7) . .
C52 C53 C54 122.7(8) . .
C52 C53 H53 118.6 . .
C54 C53 H53 118.6 . .
C55 C54 C53 117.5(7) . .
C55 C54 C60 125.3(8) . .
C53 C54 C60 117.2(7) . .
C54 C55 O14 120.3(7) . .
C54 C55 C56 122.7(8) . .
O14 C55 C56 116.9(7) . .
C57 C56 C55 117.7(7) . .
C57 C56 C67 120.3(7) . .
C55 C56 C67 122.0(8) . .
C56 C57 O13 117.9(7) . .
C56 C57 C52 122.5(7) . .
O13 C57 C52 119.5(7) . .
O13 C58 H58A 109.5 . .
O13 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
O13 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O14 C59 H59A 109.5 . .
O14 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
O14 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C65 C60 C61 119.1(8) . .
C65 C60 C54 122.4(8) . .
C61 C60 C54 118.5(8) . .
C60 C61 C62 119.7(9) . .
C60 C61 H61 120.1 . .
C62 C61 H61 120.1 . .
C63 C62 C61 121.1(9) . .
C63 C62 H62 119.4 . .
C61 C62 H62 119.4 . .
C62 C63 C64 120.8(8) . .
C62 C63 C66 120.1(8) . .
C64 C63 C66 119.1(8) . .
C63 C64 C65 117.1(9) . .
C63 C64 H64 121.5 . .
C65 C64 H64 121.5 . .
C60 C65 C64 122.1(9) . .
C60 C65 H65 119.0 . .
C64 C65 H65 119.0 . .
O19 C66 O20 122.8(8) . .
O19 C66 C63 119.0(9) . .
O20 C66 C63 118.2(8) . .
O19 C66 Cd3 58.1(5) . 1_655
O20 C66 Cd3 64.8(5) . 1_655
C63 C66 Cd3 175.7(7) . 1_655
O19 C66 Sm3 58.1(5) . 1_655
O20 C66 Sm3 64.8(5) . 1_655
C63 C66 Sm3 175.7(7) . 1_655
Cd3 C66 Sm3 0.0 1_655 1_655
C72 C67 C68 118.0(7) . .
C72 C67 C56 123.3(8) . .
C68 C67 C56 118.7(7) . .
C67 C68 C69 122.6(7) . .
C67 C68 O16 117.4(7) . .
C69 C68 O16 120.0(8) . .
C70 C69 C68 116.6(8) . .
C70 C69 C75 118.1(7) . .
C68 C69 C75 124.9(7) . .
C69 C70 C71 124.3(7) . .
C69 C70 H70 117.9 . .
C71 C70 H70 117.8 . .
C70 C71 C72 116.7(7) . .
C70 C71 C82 118.6(7) . .
C72 C71 C82 124.6(8) . .
C67 C72 O15 122.1(7) . .
C67 C72 C71 121.7(8) . .
O15 C72 C71 115.7(7) . .
O16 C73 H73A 109.5 . .
O16 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
O16 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
O15 C74 H74A 109.5 . .
O15 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
O15 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C80 C75 C76 117.8(7) . .
C80 C75 C69 120.3(7) . .
C76 C75 C69 121.5(7) . .
C77 C76 C75 121.5(7) . .
C77 C76 H76 119.3 . .
C75 C76 H76 119.3 . .
C76 C77 C78 120.3(8) . .
C76 C77 H77 119.9 . .
C78 C77 H77 119.8 . .
C77 C78 C79 118.7(8) . .
C77 C78 C81 121.3(8) . .
C79 C78 C81 119.6(7) . .
C80 C79 C78 120.0(7) . .
C80 C79 H79 120.0 . .
C78 C79 H79 120.0 . .
C75 C80 C79 120.8(7) . .
C75 C80 H80 119.6 . .
C79 C80 H80 119.6 . .
O22 C81 O21 123.4(8) . .
O22 C81 C78 118.2(8) . .
O21 C81 C78 118.4(8) . .
O22 C81 Sm3 44.7(4) . 1_665
O21 C81 Sm3 78.7(5) . 1_665
C78 C81 Sm3 162.8(7) . 1_665
C87 C82 C83 118.1(7) . .
C87 C82 C71 120.9(8) . .
C83 C82 C71 120.4(7) . .
C84 C83 C82 120.0(7) . .
C84 C83 H83 120.0 . .
C82 C83 H83 120.0 . .
C83 C84 C85 122.1(8) . .
C83 C84 H84 119.0 . .
C85 C84 H84 119.0 . .
C86 C85 C84 117.7(8) . .
C86 C85 C88 121.3(7) . .
C84 C85 C88 121.0(8) . .
C87 C86 C85 121.1(8) . .
C87 C86 H86 119.5 . .
C85 C86 H86 119.5 . .
C86 C87 C82 120.9(8) . .
C86 C87 H87 119.5 . .
C82 C87 H87 119.5 . .
O24 C88 O23 124.4(8) . .
O24 C88 C85 117.9(8) . .
O23 C88 C85 117.6(7) . .
O24 C88 Sm1 45.8(4) . 2_666
O23 C88 Sm1 79.6(4) . 2_666
C85 C88 Sm1 159.0(6) . 2_666
O26 C89 N1 127.0(11) . .
O26 C89 H89 116.5 . .
N1 C89 H89 116.5 . .
N1 C90 H90A 109.5 . .
N1 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
N1 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
N1 C91 H91A 109.5 . .
N1 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
N1 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C99 N2 C100 123(2) . .
C99 N2 C98 124(2) . .
C100 N2 C98 111.1(19) . .
N2 C98 H98A 109.5 . .
N2 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
N2 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
N2 C99 O29 115(3) . .
N2 C99 H99 122.7 . .
O29 C99 H99 122.7 . .
N2 C100 H10A 109.5 . .
N2 C100 H10B 109.4 . .
H10A C100 H10B 109.5 . .
N2 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
C95 N3 C97 109.9(17) . .
C95 N3 C96 115.3(14) . .
C97 N3 C96 132.9(14) . .
N3 C95 O28 118.4(19) . .
N3 C95 H95 120.8 . .
O28 C95 H95 120.8 . .
N3 C96 H96A 109.5 . .
N3 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
N3 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
N3 C97 H97A 109.5 . .
N3 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
N3 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
N5 C103 H10D 110.8 . .
N5 C103 H10E 110.6 . .
H10D C103 H10E 108.2 . .
N5 C103 H10F 110.8 . .
H10D C103 H10F 108.2 . .
H10E C103 H10F 108.2 . .
N5 C102 H10G 109.5 . .
N5 C102 H10H 109.4 . .
H10G C102 H10H 109.5 . .
N5 C102 H10I 109.5 . .
H10G C102 H10I 109.5 . .
H10H C102 H10I 109.5 . .
C93 N4 C94 121.7(16) . .
C93 N4 C92 116.2(17) . .
C94 N4 C92 121.7(15) . .
N4 C92 H92A 109.5 . .
N4 C92 H92B 109.4 . .
H92A C92 H92B 109.5 . .
N4 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
O27 C93 N4 126(2) . .
O27 C93 H93 117.0 . .
N4 C93 H93 117.0 . .
N4 C94 H94A 109.5 . .
N4 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
N4 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
N6 C202 H20A 112.0 . .
N6 C202 H20B 112.2 . .
H20A C202 H20B 106.7 . .
N6 C202 H20C 112.0 . .
H20A C202 H20C 106.8 . .
H20B C202 H20C 106.8 . .
N6 C200 H20D 109.4 . .
N6 C200 H20E 109.5 . .
H20D C200 H20E 109.5 . .
N6 C200 H20F 109.5 . .
H20D C200 H20F 109.5 . .
H20E C200 H20F 109.5 . .
C103 N5 C102 119(3) . .
C103 N5 H5A 107.7 . .
C102 N5 H5A 107.6 . .
C103 N5 H5B 107.6 . .
C102 N5 H5B 107.6 . .
H5A N5 H5B 107.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O2 2.167(6) .
Sm1 O24 2.213(6) 2_666
Sm1 O7 2.233(6) 1_545
Sm1 O5 2.351(6) 1_445
Sm1 O6 2.395(6) 1_445
Sm1 O8 2.460(6) 1_545
Sm1 C44 2.678(9) 1_545
Sm1 C37 2.694(9) 1_445
Sm1 C88 2.897(7) 2_666
Sm1 O23 2.944(6) 2_666
Sm1 Sm2 3.8190(10) .
Sm2 O23 2.336(6) 2_666
Sm2 O21 2.345(6) 1_445
Sm2 O3 2.353(7) 2_667
Sm2 O1 2.391(6) .
Sm2 O6 2.420(5) 1_445
Sm2 O18 2.422(5) .
Sm2 O26 2.489(6) .
Sm2 O25 2.493(5) .
Sm2 Sm3 3.8928(10) .
Sm3 O4 2.165(6) 2_667
Sm3 O22 2.268(6) 1_445
Sm3 O19 2.289(6) 1_455
Sm3 O18 2.363(6) .
Sm3 O17 2.415(5) .
Sm3 O20 2.435(6) 1_455
Sm3 C66 2.688(9) 1_455
Sm3 C45 2.703(8) .
Sm3 C20 2.956(10) 2_667
Sm3 C81 2.977(9) 1_445
O1 C1 1.255(11) .
O2 C1 1.250(10) .
O3 C20 1.317(11) .
O3 Cd2 2.353(7) 2_667
O3 Sm2 2.353(7) 2_667
O4 C20 1.232(11) .
O4 Cd3 2.164(6) 2_667
O4 Sm3 2.164(6) 2_667
O5 C37 1.252(10) .
O5 Cd1 2.351(6) 1_665
O5 Sm1 2.351(6) 1_665
O6 C37 1.353(10) .
O6 Cd1 2.395(6) 1_665
O6 Sm1 2.395(6) 1_665
O6 Cd2 2.420(5) 1_665
O6 Sm2 2.420(5) 1_665
N6 C202 1.57(4) .
N6 C200 1.84(4) .
N6 H6A 0.8900 .
N6 H6B 0.8900 .
O7 C44 1.290(11) .
O7 Cd1 2.233(6) 1_565
O7 Sm1 2.233(6) 1_565
O8 C44 1.226(12) .
O8 Cd1 2.460(6) 1_565
O8 Sm1 2.460(6) 1_565
O9 C13 1.415(10) .
O9 C21 1.445(12) .
O10 C22 1.407(16) .
O10 C11 1.410(10) .
O11 C28 1.413(10) .
O11 C30 1.519(19) .
O12 C24 1.349(9) .
O12 C29 1.467(11) .
O13 C57 1.397(9) .
O13 C58 1.459(10) .
O14 C55 1.389(10) .
O14 C59 1.413(11) .
O15 C72 1.402(10) .
O15 C74 1.417(10) .
O16 C68 1.397(9) .
O16 C73 1.444(10) .
O17 C45 1.182(8) .
O18 C45 1.281(9) .
O19 C66 1.248(10) .
O19 Cd3 2.289(6) 1_655
O19 Sm3 2.289(6) 1_655
O20 C66 1.278(11) .
O20 Cd3 2.435(6) 1_655
O20 Sm3 2.435(6) 1_655
O21 C81 1.252(10) .
O21 Cd2 2.345(6) 1_665
O21 Sm2 2.345(6) 1_665
O22 C81 1.248(10) .
O22 Cd3 2.268(6) 1_665
O22 Sm3 2.268(6) 1_665
O23 C88 1.264(10) .
O23 Cd2 2.336(6) 2_666
O23 Sm2 2.336(6) 2_666
O23 Sm1 2.944(6) 2_666
O24 C88 1.257(9) .
O24 Cd1 2.213(6) 2_666
O24 Sm1 2.213(6) 2_666
O26 C89 1.209(11) .
N1 C89 1.272(11) .
N1 C91 1.424(15) .
N1 C90 1.465(16) .
C1 C2 1.487(12) .
C2 C3 1.384(12) .
C2 C7 1.394(13) .
C3 C4 1.386(12) .
C3 H3 0.9300 .
C4 C5 1.413(12) .
C4 H4 0.9300 .
C5 C6 1.434(13) .
C5 C8 1.461(13) .
C6 C7 1.373(14) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.356(12) .
C8 C13 1.407(11) .
C9 C10 1.390(13) .
C9 H9 0.9300 .
C10 C11 1.395(11) .
C10 C14 1.518(11) .
C11 C12 1.348(11) .
C12 C13 1.358(12) .
C12 C23 1.507(10) .
C14 C15 1.362(7) .
C14 C19 1.372(16) .
C15 C16 1.362(7) .
C15 H15 0.9299 .
C16 C17 1.301(13) .
C16 H16 0.9299 .
C17 C18 1.330(16) .
C17 C20 1.471(12) .
C18 C19 1.424(17) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 Sm3 2.956(10) 2_667
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C28 1.381(11) .
C23 C24 1.428(11) .
C24 C25 1.404(10) .
C25 C26 1.360(10) .
C25 C31 1.508(11) .
C26 C27 1.392(11) .
C26 H26 0.9300 .
C27 C28 1.378(11) .
C27 C38 1.511(10) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.387(11) .
C31 C36 1.391(11) .
C32 C33 1.392(11) .
C32 H32 0.9300 .
C33 C34 1.397(12) .
C33 H33 0.9300 .
C34 C35 1.417(12) .
C34 C37 1.477(11) .
C35 C36 1.367(11) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 Cd1 2.694(9) 1_665
C37 Sm1 2.694(9) 1_665
C38 C43 1.323(12) .
C38 C39 1.374(11) .
C39 C40 1.362(10) .
C39 H39 0.9300 .
C40 C41 1.400(12) .
C40 H40 0.9300 .
C41 C42 1.357(12) .
C41 C44 1.517(11) .
C42 C43 1.433(11) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 Cd1 2.678(9) 1_565
C44 Sm1 2.678(9) 1_565
C45 C46 1.549(11) .
C46 C47 1.312(11) .
C46 C51 1.402(11) .
C47 C48 1.387(11) .
C47 H47 0.9300 .
C48 C49 1.410(12) .
C48 H48 0.9300 .
C49 C50 1.386(11) .
C49 C52 1.464(11) .
C50 C51 1.368(11) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 C53 1.390(11) .
C52 C57 1.406(10) .
C53 C54 1.416(11) .
C53 H53 0.9300 .
C54 C55 1.365(11) .
C54 C60 1.475(11) .
C55 C56 1.403(11) .
C56 C57 1.391(11) .
C56 C67 1.482(10) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 C65 1.365(12) .
C60 C61 1.405(12) .
C61 C62 1.417(12) .
C61 H61 0.9300 .
C62 C63 1.359(12) .
C62 H62 0.9300 .
C63 C64 1.418(12) .
C63 C66 1.503(11) .
C64 C65 1.446(11) .
C64 H64 0.9300 .
C65 H65 0.9300 .
C66 Cd3 2.688(9) 1_655
C66 Sm3 2.688(9) 1_655
C67 C72 1.375(11) .
C67 C68 1.391(11) .
C68 C69 1.392(10) .
C69 C70 1.374(10) .
C69 C75 1.491(11) .
C70 C71 1.374(11) .
C70 H70 0.9300 .
C71 C72 1.414(10) .
C71 C82 1.478(11) .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 C80 1.388(10) .
C75 C76 1.399(11) .
C76 C77 1.362(11) .
C76 H76 0.9300 .
C77 C78 1.395(11) .
C77 H77 0.9300 .
C78 C79 1.402(11) .
C78 C81 1.469(12) .
C79 C80 1.393(11) .
C79 H79 0.9300 .
C80 H80 0.9300 .
C81 Sm3 2.977(9) 1_665
C82 C87 1.385(10) .
C82 C83 1.419(11) .
C83 C84 1.351(11) .
C83 H83 0.9300 .
C84 C85 1.396(10) .
C84 H84 0.9300 .
C85 C86 1.388(11) .
C85 C88 1.487(11) .
C86 C87 1.373(10) .
C86 H86 0.9300 .
C87 H87 0.9300 .
C88 Sm1 2.897(7) 2_666
C89 H89 0.9300 .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C91 H91A 0.9600 .
C91 H91B 0.9600 .
C91 H91C 0.9600 .
O29 C99 1.44(3) .
N2 C99 1.39(2) .
N2 C100 1.40(2) .
N2 C98 1.46(2) .
C98 H98A 0.9600 .
C98 H98B 0.9600 .
C98 H98C 0.9600 .
C99 H99 0.9300 .
C100 H10A 0.9600 .
C100 H10B 0.9600 .
C100 H10C 0.9600 .
O28 C95 1.43(2) .
N3 C95 1.38(2) .
N3 C97 1.44(2) .
N3 C96 1.612(19) .
C95 H95 0.9300 .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
C97 H97A 0.9600 .
C97 H97B 0.9600 .
C97 H97C 0.9600 .
C103 N5 1.72(3) .
C103 H10D 0.9748 .
C103 H10E 0.9747 .
C103 H10F 0.9748 .
C102 N5 1.86(3) .
C102 H10G 0.9601 .
C102 H10H 0.9601 .
C102 H10I 0.9601 .
O27 C93 1.238(17) .
N4 C93 1.32(2) .
N4 C94 1.438(18) .
N4 C92 1.515(19) .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
C93 H93 0.9300 .
C94 H94A 0.9600 .
C94 H94B 0.9600 .
C94 H94C 0.9600 .
C202 H20A 0.9870 .
C202 H20B 0.9875 .
C202 H20C 0.9870 .
C200 H20D 0.9600 .
C200 H20E 0.9600 .
C200 H20F 0.9600 .
N5 H5A 0.8900 .
N5 H5B 0.8900 .
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_4
Sm1 O2 C1 O1 -9.2(14) . .
Sm1 O2 C1 C2 168.9(6) . .
Sm2 O1 C1 O2 -1.1(17) . .
Sm2 O1 C1 C2 -179.2(6) . .
O2 C1 C2 C3 -13.3(13) . .
O1 C1 C2 C3 164.9(9) . .
O2 C1 C2 C7 170.2(10) . .
O1 C1 C2 C7 -11.6(14) . .
C7 C2 C3 C4 1.3(15) . .
C1 C2 C3 C4 -175.3(9) . .
C2 C3 C4 C5 -1.9(15) . .
C3 C4 C5 C6 -1.1(15) . .
C3 C4 C5 C8 173.6(9) . .
C4 C5 C6 C7 4.8(18) . .
C8 C5 C6 C7 -169.8(12) . .
C5 C6 C7 C2 -6(2) . .
C3 C2 C7 C6 2.5(17) . .
C1 C2 C7 C6 179.0(11) . .
C4 C5 C8 C9 -42.6(16) . .
C6 C5 C8 C9 131.8(12) . .
C4 C5 C8 C13 134.4(11) . .
C6 C5 C8 C13 -51.3(17) . .
C13 C8 C9 C10 2.5(17) . .
C5 C8 C9 C10 179.7(11) . .
C8 C9 C10 C11 0.3(17) . .
C8 C9 C10 C14 178.9(10) . .
C9 C10 C11 C12 -2.2(16) . .
C14 C10 C11 C12 179.3(9) . .
C9 C10 C11 O10 -177.4(9) . .
C14 C10 C11 O10 4.1(15) . .
C22 O10 C11 C12 101.5(14) . .
C22 O10 C11 C10 -83.2(15) . .
C10 C11 C12 C13 1.1(15) . .
O10 C11 C12 C13 176.3(9) . .
C10 C11 C12 C23 -174.3(9) . .
O10 C11 C12 C23 0.9(14) . .
C11 C12 C13 C8 1.9(15) . .
C23 C12 C13 C8 177.5(9) . .
C11 C12 C13 O9 -180.0(9) . .
C23 C12 C13 O9 -4.4(13) . .
C9 C8 C13 C12 -3.6(16) . .
C5 C8 C13 C12 179.3(10) . .
C9 C8 C13 O9 178.2(9) . .
C5 C8 C13 O9 1.2(16) . .
C21 O9 C13 C12 90.1(11) . .
C21 O9 C13 C8 -91.7(11) . .
C9 C10 C14 C15 -89.0(14) . .
C11 C10 C14 C15 89.5(13) . .
C9 C10 C14 C19 90.6(17) . .
C11 C10 C14 C19 -90.9(17) . .
C19 C14 C15 C16 -4(2) . .
C10 C14 C15 C16 175.7(11) . .
C14 C15 C16 C17 0(2) . .
C15 C16 C17 C18 5(2) . .
C15 C16 C17 C20 -175.8(11) . .
C16 C17 C18 C19 -8(3) . .
C20 C17 C18 C19 173.4(18) . .
C15 C14 C19 C18 2(3) . .
C10 C14 C19 C18 -178.0(17) . .
C17 C18 C19 C14 4(4) . .
Cd3 O4 C20 O3 3.6(14) 2_667 .
Sm3 O4 C20 O3 3.6(14) 2_667 .
Cd3 O4 C20 C17 176.2(7) 2_667 .
Sm3 O4 C20 C17 176.2(7) 2_667 .
Cd3 O4 C20 Sm3 0.000(9) 2_667 2_667
Cd2 O3 C20 O4 37(2) 2_667 .
Sm2 O3 C20 O4 37(2) 2_667 .
Cd2 O3 C20 C17 -136.6(14) 2_667 .
Sm2 O3 C20 C17 -136.6(14) 2_667 .
Cd2 O3 C20 Sm3 39.0(16) 2_667 2_667
Sm2 O3 C20 Sm3 39.0(16) 2_667 2_667
C16 C17 C20 O4 170.4(12) . .
C18 C17 C20 O4 -10.8(19) . .
C16 C17 C20 O3 -16.3(15) . .
C18 C17 C20 O3 162.5(14) . .
C16 C17 C20 Sm3 179.2(19) . 2_667
C18 C17 C20 Sm3 -2(3) . 2_667
C11 C12 C23 C28 -112.2(10) . .
C13 C12 C23 C28 72.3(12) . .
C11 C12 C23 C24 69.3(12) . .
C13 C12 C23 C24 -106.2(10) . .
C29 O12 C24 C25 63.5(11) . .
C29 O12 C24 C23 -120.8(9) . .
C28 C23 C24 O12 -177.2(8) . .
C12 C23 C24 O12 1.4(12) . .
C28 C23 C24 C25 -1.3(13) . .
C12 C23 C24 C25 177.3(8) . .
O12 C24 C25 C26 176.2(8) . .
C23 C24 C25 C26 0.6(13) . .
O12 C24 C25 C31 1.7(14) . .
C23 C24 C25 C31 -174.0(8) . .
C24 C25 C26 C27 -2.4(14) . .
C31 C25 C26 C27 172.4(8) . .
C25 C26 C27 C28 4.6(14) . .
C25 C26 C27 C38 -173.0(8) . .
C26 C27 C28 C23 -5.4(13) . .
C38 C27 C28 C23 172.1(9) . .
C26 C27 C28 O11 178.6(8) . .
C38 C27 C28 O11 -4.0(14) . .
C24 C23 C28 C27 3.8(14) . .
C12 C23 C28 C27 -174.6(8) . .
C24 C23 C28 O11 180.0(8) . .
C12 C23 C28 O11 1.5(13) . .
C30 O11 C28 C27 70.7(13) . .
C30 O11 C28 C23 -105.7(11) . .
C26 C25 C31 C32 -123.2(9) . .
C24 C25 C31 C32 51.4(12) . .
C26 C25 C31 C36 49.2(11) . .
C24 C25 C31 C36 -136.2(9) . .
C36 C31 C32 C33 -0.7(12) . .
C25 C31 C32 C33 171.5(7) . .
C31 C32 C33 C34 -1.7(12) . .
C32 C33 C34 C35 3.1(13) . .
C32 C33 C34 C37 179.3(8) . .
C33 C34 C35 C36 -2.3(12) . .
C37 C34 C35 C36 -178.5(7) . .
C34 C35 C36 C31 0.0(12) . .
C32 C31 C36 C35 1.5(12) . .
C25 C31 C36 C35 -170.9(7) . .
Cd1 O5 C37 O6 7.6(8) 1_665 .
Sm1 O5 C37 O6 7.6(8) 1_665 .
Cd1 O5 C37 C34 -173.2(7) 1_665 .
Sm1 O5 C37 C34 -173.2(7) 1_665 .
Sm1 O5 C37 Cd1 0.000(2) 1_665 1_665
Cd1 O5 C37 Sm1 0.000(2) 1_665 1_665
Cd1 O6 C37 O5 -7.4(8) 1_665 .
Sm1 O6 C37 O5 -7.4(8) 1_665 .
Cd2 O6 C37 O5 100.2(9) 1_665 .
Sm2 O6 C37 O5 100.2(9) 1_665 .
Cd1 O6 C37 C34 173.3(6) 1_665 .
Sm1 O6 C37 C34 173.3(6) 1_665 .
Cd2 O6 C37 C34 -79.0(9) 1_665 .
Sm2 O6 C37 C34 -79.0(9) 1_665 .
Sm1 O6 C37 Cd1 0.000(2) 1_665 1_665
Cd2 O6 C37 Cd1 107.7(6) 1_665 1_665
Sm2 O6 C37 Cd1 107.7(6) 1_665 1_665
Cd1 O6 C37 Sm1 0.000(2) 1_665 1_665
Cd2 O6 C37 Sm1 107.7(6) 1_665 1_665
Sm2 O6 C37 Sm1 107.7(6) 1_665 1_665
C33 C34 C37 O5 -13.6(13) . .
C35 C34 C37 O5 162.5(8) . .
C33 C34 C37 O6 165.6(7) . .
C35 C34 C37 O6 -18.3(11) . .
C28 C27 C38 C43 44.2(14) . .
C26 C27 C38 C43 -138.4(10) . .
C28 C27 C38 C39 -134.3(9) . .
C26 C27 C38 C39 43.1(12) . .
C43 C38 C39 C40 -2.7(14) . .
C27 C38 C39 C40 175.9(8) . .
C38 C39 C40 C41 1.1(14) . .
C39 C40 C41 C42 1.9(14) . .
C39 C40 C41 C44 -176.4(8) . .
C40 C41 C42 C43 -3.2(15) . .
C44 C41 C42 C43 175.0(9) . .
C39 C38 C43 C42 1.3(15) . .
C27 C38 C43 C42 -177.2(8) . .
C41 C42 C43 C38 1.7(15) . .
Cd1 O8 C44 O7 1.8(10) 1_565 .
Sm1 O8 C44 O7 1.8(10) 1_565 .
Cd1 O8 C44 C41 -176.3(9) 1_565 .
Sm1 O8 C44 C41 -176.3(9) 1_565 .
Sm1 O8 C44 Cd1 0.000(6) 1_565 1_565
Cd1 O8 C44 Sm1 0.000(6) 1_565 1_565
Cd1 O7 C44 O8 -2.0(11) 1_565 .
Sm1 O7 C44 O8 -2.0(11) 1_565 .
Cd1 O7 C44 C41 176.2(7) 1_565 .
Sm1 O7 C44 C41 176.2(7) 1_565 .
Sm1 O7 C44 Cd1 0.000(7) 1_565 1_565
Cd1 O7 C44 Sm1 0.000(7) 1_565 1_565
C42 C41 C44 O8 9.5(15) . .
C40 C41 C44 O8 -172.2(9) . .
C42 C41 C44 O7 -168.7(9) . .
C40 C41 C44 O7 9.5(14) . .
Sm3 O17 C45 O18 -6.5(8) . .
Sm3 O17 C45 C46 175.2(6) . .
Sm3 O18 C45 O17 6.6(8) . .
Sm2 O18 C45 O17 -116.0(9) . .
Sm3 O18 C45 C46 -175.0(5) . .
Sm2 O18 C45 C46 62.3(10) . .
Sm2 O18 C45 Sm3 -122.7(7) . .
O17 C45 C46 C47 177.2(7) . .
O18 C45 C46 C47 -1.3(10) . .
O17 C45 C46 C51 2.2(11) . .
O18 C45 C46 C51 -176.3(7) . .
C51 C46 C47 C48 2.1(12) . .
C45 C46 C47 C48 -172.9(7) . .
C46 C47 C48 C49 2.0(13) . .
C47 C48 C49 C50 -6.6(12) . .
C47 C48 C49 C52 171.4(8) . .
C48 C49 C50 C51 7.2(12) . .
C52 C49 C50 C51 -170.7(8) . .
C49 C50 C51 C46 -3.2(13) . .
C47 C46 C51 C50 -1.6(12) . .
C45 C46 C51 C50 173.5(7) . .
C50 C49 C52 C53 121.9(9) . .
C48 C49 C52 C53 -56.0(12) . .
C50 C49 C52 C57 -52.9(13) . .
C48 C49 C52 C57 129.2(9) . .
C57 C52 C53 C54 3.3(14) . .
C49 C52 C53 C54 -171.9(9) . .
C52 C53 C54 C55 -4.6(14) . .
C52 C53 C54 C60 175.1(9) . .
C53 C54 C55 O14 -177.8(8) . .
C60 C54 C55 O14 2.5(14) . .
C53 C54 C55 C56 4.3(14) . .
C60 C54 C55 C56 -175.4(9) . .
C59 O14 C55 C54 -75.6(11) . .
C59 O14 C55 C56 102.4(9) . .
C54 C55 C56 C57 -2.8(14) . .
O14 C55 C56 C57 179.2(8) . .
C54 C55 C56 C67 174.2(8) . .
O14 C55 C56 C67 -3.7(13) . .
C55 C56 C57 O13 177.0(8) . .
C67 C56 C57 O13 -0.1(12) . .
C55 C56 C57 C52 1.5(13) . .
C67 C56 C57 C52 -175.6(8) . .
C58 O13 C57 C56 108.9(9) . .
C58 O13 C57 C52 -75.5(10) . .
C53 C52 C57 C56 -1.8(13) . .
C49 C52 C57 C56 173.1(9) . .
C53 C52 C57 O13 -177.2(8) . .
C49 C52 C57 O13 -2.3(13) . .
C55 C54 C60 C65 -42.9(15) . .
C53 C54 C60 C65 137.4(10) . .
C55 C54 C60 C61 134.8(10) . .
C53 C54 C60 C61 -44.8(13) . .
C65 C60 C61 C62 4.2(14) . .
C54 C60 C61 C62 -173.6(8) . .
C60 C61 C62 C63 -3.1(15) . .
C61 C62 C63 C64 0.5(15) . .
C61 C62 C63 C66 -179.1(8) . .
C62 C63 C64 C65 1.0(14) . .
C66 C63 C64 C65 -179.4(8) . .
C61 C60 C65 C64 -2.7(15) . .
C54 C60 C65 C64 175.0(9) . .
C63 C64 C65 C60 0.2(14) . .
Cd3 O19 C66 O20 -4.5(10) 1_655 .
Sm3 O19 C66 O20 -4.5(10) 1_655 .
Cd3 O19 C66 C63 176.3(7) 1_655 .
Sm3 O19 C66 C63 176.3(7) 1_655 .
Sm3 O19 C66 Cd3 0.000(5) 1_655 1_655
Cd3 O19 C66 Sm3 0.000(5) 1_655 1_655
Cd3 O20 C66 O19 4.2(9) 1_655 .
Sm3 O20 C66 O19 4.2(9) 1_655 .
Cd3 O20 C66 C63 -176.6(7) 1_655 .
Sm3 O20 C66 C63 -176.6(7) 1_655 .
Sm3 O20 C66 Cd3 0.000(5) 1_655 1_655
Cd3 O20 C66 Sm3 0.000(5) 1_655 1_655
C62 C63 C66 O19 -9.3(13) . .
C64 C63 C66 O19 171.1(8) . .
C62 C63 C66 O20 171.5(9) . .
C64 C63 C66 O20 -8.1(13) . .
C57 C56 C67 C72 -85.0(11) . .
C55 C56 C67 C72 98.0(11) . .
C57 C56 C67 C68 94.1(10) . .
C55 C56 C67 C68 -82.9(11) . .
C72 C67 C68 C69 1.8(13) . .
C56 C67 C68 C69 -177.3(8) . .
C72 C67 C68 O16 179.6(7) . .
C56 C67 C68 O16 0.5(12) . .
C73 O16 C68 C67 -98.1(9) . .
C73 O16 C68 C69 79.8(10) . .
C67 C68 C69 C70 0.4(13) . .
O16 C68 C69 C70 -177.3(7) . .
C67 C68 C69 C75 -171.9(8) . .
O16 C68 C69 C75 10.3(13) . .
C68 C69 C70 C71 -2.1(13) . .
C75 C69 C70 C71 170.8(8) . .
C69 C70 C71 C72 1.4(13) . .
C69 C70 C71 C82 -174.6(8) . .
C68 C67 C72 O15 -174.8(8) . .
C56 C67 C72 O15 4.3(14) . .
C68 C67 C72 C71 -2.6(13) . .
C56 C67 C72 C71 176.5(8) . .
C74 O15 C72 C67 -62.5(12) . .
C74 O15 C72 C71 124.8(9) . .
C70 C71 C72 C67 1.1(13) . .
C82 C71 C72 C67 176.8(8) . .
C70 C71 C72 O15 173.8(8) . .
C82 C71 C72 O15 -10.5(13) . .
C70 C69 C75 C80 44.9(12) . .
C68 C69 C75 C80 -142.8(9) . .
C70 C69 C75 C76 -128.6(9) . .
C68 C69 C75 C76 43.7(13) . .
C80 C75 C76 C77 -10.2(14) . .
C69 C75 C76 C77 163.4(8) . .
C75 C76 C77 C78 10.2(14) . .
C76 C77 C78 C79 -3.1(13) . .
C76 C77 C78 C81 -175.1(8) . .
C77 C78 C79 C80 -3.6(13) . .
C81 C78 C79 C80 168.5(8) . .
C76 C75 C80 C79 3.3(13) . .
C69 C75 C80 C79 -170.3(8) . .
C78 C79 C80 C75 3.4(14) . .
Cd3 O22 C81 O21 -0.2(11) 1_665 .
Sm3 O22 C81 O21 -0.2(11) 1_665 .
Cd3 O22 C81 C78 177.8(6) 1_665 .
Sm3 O22 C81 C78 177.8(6) 1_665 .
Cd3 O22 C81 Sm3 0.000(2) 1_665 1_665
Cd2 O21 C81 O22 -70.4(19) 1_665 .
Sm2 O21 C81 O22 -70.4(19) 1_665 .
Cd2 O21 C81 C78 111.6(13) 1_665 .
Sm2 O21 C81 C78 111.6(13) 1_665 .
Cd2 O21 C81 Sm3 -70.5(14) 1_665 1_665
Sm2 O21 C81 Sm3 -70.5(14) 1_665 1_665
C77 C78 C81 O22 -158.2(8) . .
C79 C78 C81 O22 29.9(13) . .
C77 C78 C81 O21 20.0(13) . .
C79 C78 C81 O21 -151.9(9) . .
C77 C78 C81 Sm3 -153.0(16) . 1_665
C79 C78 C81 Sm3 35(2) . 1_665
C70 C71 C82 C87 -51.1(12) . .
C72 C71 C82 C87 133.2(9) . .
C70 C71 C82 C83 119.8(9) . .
C72 C71 C82 C83 -55.8(12) . .
C87 C82 C83 C84 2.3(13) . .
C71 C82 C83 C84 -168.9(8) . .
C82 C83 C84 C85 -2.1(14) . .
C83 C84 C85 C86 -0.4(13) . .
C83 C84 C85 C88 179.2(8) . .
C84 C85 C86 C87 2.8(12) . .
C88 C85 C86 C87 -176.9(8) . .
C85 C86 C87 C82 -2.6(13) . .
C83 C82 C87 C86 0.0(12) . .
C71 C82 C87 C86 171.2(8) . .
Cd1 O24 C88 O23 14.3(10) 2_666 .
Sm1 O24 C88 O23 14.3(10) 2_666 .
Cd1 O24 C88 C85 -163.4(6) 2_666 .
Sm1 O24 C88 C85 -163.4(6) 2_666 .
Cd1 O24 C88 Sm1 0.000(3) 2_666 2_666
Cd2 O23 C88 O24 46(2) 2_666 .
Sm2 O23 C88 O24 46(2) 2_666 .
Sm1 O23 C88 O24 -10.3(8) 2_666 .
Cd2 O23 C88 C85 -136.5(12) 2_666 .
Sm2 O23 C88 C85 -136.5(12) 2_666 .
Sm1 O23 C88 C85 167.3(8) 2_666 .
Cd2 O23 C88 Sm1 56.2(14) 2_666 2_666
Sm2 O23 C88 Sm1 56.2(14) 2_666 2_666
C86 C85 C88 O24 -0.1(12) . .
C84 C85 C88 O24 -179.7(8) . .
C86 C85 C88 O23 -177.9(8) . .
C84 C85 C88 O23 2.5(12) . .
C86 C85 C88 Sm1 -35(2) . 2_666
C84 C85 C88 Sm1 145.3(14) . 2_666
Sm2 O26 C89 N1 177.2(7) . .
C91 N1 C89 O26 -1.1(19) . .
C90 N1 C89 O26 178.1(11) . .
C100 N2 C99 O29 164(2) . .
C98 N2 C99 O29 -1(3) . .
C97 N3 C95 O28 -152.8(18) . .
C96 N3 C95 O28 14(3) . .
C94 N4 C93 O27 -1(3) . .
C92 N4 C93 O27 -174.5(19) . .
