#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:42:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179760 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/56/7005627.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_7005627
loop_
_publ_author_name
'Lipstman, Sophia'
'Muniappan, Sankar'
'George, Sumod'
'Goldberg, Israel'
_publ_section_title
;
 Framework coordination polymers of tetra(4-carboxyphenyl)porphyrin and
 lanthanide ions in crystalline solids.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3273
_journal_page_last               3281
_journal_paper_doi               10.1039/b703698a
_journal_year                    2007
_chemical_formula_moiety         'C75 H50 N7 O15 Sm2'
_chemical_formula_sum            'C75 H50 N7 O15 Sm2'
_chemical_formula_weight         1589.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.0195(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.5598(3)
_cell_length_b                   24.0771(3)
_cell_length_c                   31.2327(6)
_cell_measurement_reflns_used    15051
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      1.41
_cell_volume                     15658.9(4)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi & Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            50061
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_T_max  0.8605
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             6344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.851
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         18264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                11990
_reflns_number_total             18264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703698a.txt
_cod_data_source_block           Compound-6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7005627
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.914384(14) 0.229593(11) 0.199273(9) 0.02170(10) Uani 1 1 d . . .
Sm2 Sm 0.827364(17) 0.690081(12) 0.586873(10) 0.03062(11) Uani 1 1 d . . .
C1 C 0.8373(3) 0.2452(2) 0.4833(2) 0.0283(14) Uani 1 1 d . . .
C2 C 0.8264(3) 0.2975(2) 0.4609(2) 0.0348(16) Uani 1 1 d . . .
H2 H 0.8251 0.3041 0.4306 0.042 Uiso 1 1 calc R . .
C3 C 0.8184(3) 0.3353(3) 0.4900(2) 0.0386(16) Uani 1 1 d . . .
H3 H 0.8092 0.3736 0.4842 0.046 Uiso 1 1 calc R . .
C4 C 0.8262(3) 0.3076(2) 0.5321(2) 0.0335(15) Uani 1 1 d . . .
C5 C 0.8315(3) 0.3331(2) 0.5730(2) 0.0273(14) Uani 1 1 d . . .
C6 C 0.8367(3) 0.3044(2) 0.6131(2) 0.0305(14) Uani 1 1 d . . .
C7 C 0.8452(3) 0.3292(3) 0.6565(2) 0.0361(15) Uani 1 1 d . . .
H7 H 0.8536 0.3673 0.6635 0.043 Uiso 1 1 calc R . .
C8 C 0.8390(3) 0.2894(2) 0.6850(2) 0.0317(14) Uani 1 1 d . . .
H8 H 0.8420 0.2941 0.7157 0.038 Uiso 1 1 calc R . .
C9 C 0.8270(3) 0.2382(2) 0.6604(2) 0.0266(13) Uani 1 1 d . . .
C10 C 0.8097(3) 0.1879(2) 0.67519(18) 0.0240(12) Uani 1 1 d . . .
C11 C 0.8056(3) 0.1369(2) 0.65230(19) 0.0242(13) Uani 1 1 d . . .
C12 C 0.7918(3) 0.0834(2) 0.66807(19) 0.0273(13) Uani 1 1 d . . .
H12 H 0.7784 0.0764 0.6942 0.033 Uiso 1 1 calc R . .
C13 C 0.8013(3) 0.0450(2) 0.63895(18) 0.0273(13) Uani 1 1 d . . .
H13 H 0.7965 0.0060 0.6409 0.033 Uiso 1 1 calc R . .
C14 C 0.8201(3) 0.0749(2) 0.60411(19) 0.0254(13) Uani 1 1 d . . .
C15 C 0.8376(3) 0.0498(2) 0.5685(2) 0.0310(14) Uani 1 1 d . . .
C16 C 0.8527(3) 0.0773(2) 0.5331(2) 0.0345(15) Uani 1 1 d . . .
C17 C 0.8727(4) 0.0519(2) 0.4972(2) 0.0420(18) Uani 1 1 d . . .
H17 H 0.8813 0.0136 0.4946 0.050 Uiso 1 1 calc R . .
C18 C 0.8770(4) 0.0917(2) 0.4681(2) 0.0404(17) Uani 1 1 d . . .
H18 H 0.8880 0.0868 0.4408 0.048 Uiso 1 1 calc R . .
C19 C 0.8615(3) 0.1439(2) 0.48657(19) 0.0270(13) Uani 1 1 d . . .
C20 C 0.8557(3) 0.1954(2) 0.46558(19) 0.0261(13) Uani 1 1 d . . .
N21 N 0.8339(2) 0.25214(17) 0.52596(16) 0.0236(11) Uani 1 1 d . . .
H21 H 0.8362 0.2258 0.5458 0.028 Uiso 1 1 calc R . .
N22 N 0.8307(2) 0.24857(19) 0.61770(16) 0.0254(11) Uani 1 1 d . . .
N23 N 0.8207(2) 0.13072(18) 0.61206(16) 0.0247(11) Uani 1 1 d . . .
H23 H 0.8290 0.1573 0.5951 0.030 Uiso 1 1 calc R . .
N24 N 0.8484(3) 0.13325(18) 0.52649(16) 0.0312(12) Uani 1 1 d . . .
C25 C 0.8307(3) 0.3951(2) 0.5751(2) 0.0368(16) Uani 1 1 d . . .
C26 C 0.8760(4) 0.4253(3) 0.5594(3) 0.054(2) Uani 1 1 d . . .
H26 H 0.9061 0.4063 0.5473 0.065 Uiso 1 1 calc R . .
C27 C 0.8769(5) 0.4837(3) 0.5618(3) 0.069(3) Uani 1 1 d . . .
H27 H 0.9077 0.5042 0.5513 0.083 Uiso 1 1 calc R . .
C28 C 0.8314(4) 0.5119(3) 0.5799(3) 0.051(2) Uani 1 1 d . A .
C29 C 0.7875(4) 0.4811(3) 0.5948(3) 0.066(3) Uani 1 1 d . . .
H29 H 0.7573 0.4994 0.6073 0.079 Uiso 1 1 calc R . .
C30 C 0.7869(4) 0.4230(3) 0.5916(3) 0.051(2) Uani 1 1 d . . .
H30 H 0.7554 0.4026 0.6013 0.061 Uiso 1 1 calc R . .
C31 C 0.8305(5) 0.5746(3) 0.5830(3) 0.066(3) Uani 1 1 d . . .
O32A O 0.8695(7) 0.6014(4) 0.5638(4) 0.052(3) Uiso 0.58(2) 1 d P A 1
O33A O 0.7971(6) 0.5968(3) 0.6051(4) 0.037(3) Uiso 0.58(2) 1 d P A 1
O32B O 0.8401(8) 0.6029(5) 0.5487(5) 0.042(4) Uiso 0.42(2) 1 d P A 2
O33B O 0.8259(8) 0.5958(4) 0.6184(5) 0.036(4) Uiso 0.42(2) 1 d P A 2
C34 C 0.7914(3) 0.1859(2) 0.71861(19) 0.0236(12) Uani 1 1 d . . .
C35 C 0.7279(3) 0.1742(2) 0.7186(2) 0.0300(14) Uani 1 1 d . . .
H35 H 0.6981 0.1650 0.6913 0.036 Uiso 1 1 calc R . .
C36 C 0.7073(3) 0.1755(2) 0.75670(19) 0.0276(13) Uani 1 1 d . . .
H36 H 0.6640 0.1670 0.7560 0.033 Uiso 1 1 calc R . .
C37 C 0.7520(3) 0.1896(2) 0.79699(19) 0.0247(13) Uani 1 1 d . . .
C38 C 0.8156(3) 0.1989(3) 0.7974(2) 0.0337(15) Uani 1 1 d . . .
H38 H 0.8461 0.2060 0.8248 0.040 Uiso 1 1 calc R . .
C39 C 0.8356(3) 0.1978(2) 0.7586(2) 0.0313(14) Uani 1 1 d . . .
H39 H 0.8791 0.2053 0.7594 0.038 Uiso 1 1 calc R . .
C40 C 0.7295(3) 0.1965(2) 0.83786(19) 0.0244(13) Uani 1 1 d . . .
O41 O 0.66876(19) 0.20489(15) 0.83351(13) 0.0240(9) Uani 1 1 d . . .
O42 O 0.7675(2) 0.19501(17) 0.87532(13) 0.0323(10) Uani 1 1 d . . .
C43 C 0.8415(3) -0.0127(2) 0.57041(19) 0.0282(14) Uani 1 1 d . . .
C44 C 0.8959(3) -0.0381(3) 0.5967(2) 0.0380(16) Uani 1 1 d . . .
H44 H 0.9331 -0.0170 0.6098 0.046 Uiso 1 1 calc R . .
C45 C 0.8948(3) -0.0953(2) 0.6037(2) 0.0338(15) Uani 1 1 d . . .
H45 H 0.9316 -0.1129 0.6221 0.041 Uiso 1 1 calc R . .
C46 C 0.8419(3) -0.1268(2) 0.58454(18) 0.0278(14) Uani 1 1 d . . .
C47 C 0.7888(3) -0.1009(2) 0.5565(2) 0.0353(15) Uani 1 1 d . . .
H47 H 0.7522 -0.1224 0.5424 0.042 Uiso 1 1 calc R . .
C48 C 0.7890(3) -0.0448(2) 0.5490(2) 0.0374(16) Uani 1 1 d . . .
H48 H 0.7532 -0.0277 0.5290 0.045 Uiso 1 1 calc R . .
C49 C 0.8392(3) -0.1875(2) 0.5940(2) 0.0279(14) Uani 1 1 d . . .
O50 O 0.7910(3) -0.21366(17) 0.57385(17) 0.0466(13) Uani 1 1 d . . .
O51 O 0.8861(2) -0.21014(16) 0.62149(14) 0.0312(10) Uani 1 1 d . . .
C52 C 0.8715(3) 0.1991(2) 0.42177(19) 0.0257(13) Uani 1 1 d . . .
C53 C 0.9364(4) 0.1988(3) 0.4204(2) 0.0443(18) Uani 1 1 d . . .
H53 H 0.9694 0.1940 0.4469 0.053 Uiso 1 1 calc R . .
C54 C 0.9520(3) 0.2055(3) 0.3806(2) 0.0334(15) Uani 1 1 d . . .
H54 H 0.9957 0.2053 0.3799 0.040 Uiso 1 1 calc R . .
C55 C 0.9037(3) 0.2125(2) 0.34131(18) 0.0236(13) Uani 1 1 d . . .
C56 C 0.8395(3) 0.2109(3) 0.3427(2) 0.0312(14) Uani 1 1 d . . .
H56 H 0.8062 0.2145 0.3162 0.037 Uiso 1 1 calc R . .
C57 C 0.8245(3) 0.2042(3) 0.3828(2) 0.0341(15) Uani 1 1 d . . .
H57 H 0.7807 0.2030 0.3834 0.041 Uiso 1 1 calc R . .
C58 C 0.9206(3) 0.2211(2) 0.2992(2) 0.0271(14) Uani 1 1 d . . .
O59 O 0.9785(2) 0.22719(16) 0.29873(14) 0.0318(10) Uani 1 1 d . . .
O60 O 0.8753(2) 0.22367(16) 0.26413(14) 0.0352(10) Uani 1 1 d . . .
C61 C 1.0009(3) -0.1532(2) 0.21048(18) 0.0216(12) Uani 1 1 d . . .
C62 C 1.0074(3) -0.1268(2) 0.1706(2) 0.0310(14) Uani 1 1 d . . .
H62 H 1.0068 -0.0879 0.1654 0.037 Uiso 1 1 calc R . .
C63 C 1.0144(3) -0.1668(2) 0.1418(2) 0.0291(14) Uani 1 1 d . . .
H63 H 1.0203 -0.1612 0.1130 0.035 Uiso 1 1 calc R . .
C64 C 1.0112(3) -0.2200(2) 0.16302(19) 0.0224(12) Uani 1 1 d . . .
C65 C 1.0196(3) -0.2718(2) 0.14509(19) 0.0234(12) Uani 1 1 d . . .
C66 C 1.0159(3) -0.3232(2) 0.16399(19) 0.0247(13) Uani 1 1 d . . .
C67 C 1.0196(3) -0.3762(2) 0.1423(2) 0.0353(15) Uani 1 1 d . . .
H67 H 1.0265 -0.3821 0.1139 0.042 Uiso 1 1 calc R . .
C68 C 1.0109(3) -0.4160(2) 0.1719(2) 0.0381(16) Uani 1 1 d . . .
H68 H 1.0091 -0.4549 0.1669 0.046 Uiso 1 1 calc R . .
C69 C 1.0051(3) -0.3893(2) 0.2113(2) 0.0263(13) Uani 1 1 d . . .
C70 C 1.0000 -0.4159(3) 0.2500 0.0232(17) Uani 1 2 d S . .
C71 C 1.0000 -0.1262(3) 0.2500 0.0246(18) Uani 1 2 d S . .
N72 N 1.0024(2) -0.21068(19) 0.20433(16) 0.0246(11) Uani 1 1 d . . .
H72 H 0.9983 -0.2363 0.2235 0.030 Uiso 0.50 1 calc PR . .
N73 N 1.0079(2) -0.33317(18) 0.20565(16) 0.0252(11) Uani 1 1 d . . .
H73 H 1.0052 -0.3077 0.2253 0.030 Uiso 0.50 1 calc PR . .
C74 C 1.0000 -0.0643(3) 0.2500 0.032(2) Uani 1 2 d S . .
C75 C 0.9514(3) -0.0342(2) 0.2209(2) 0.0312(14) Uani 1 1 d . . .
H75 H 0.9183 -0.0538 0.2004 0.037 Uiso 1 1 calc R . .
C76 C 0.9500(3) 0.0231(2) 0.2210(2) 0.0317(15) Uani 1 1 d . . .
H76 H 0.9156 0.0426 0.2017 0.038 Uiso 1 1 calc R . .
C77 C 1.0000 0.0525(3) 0.2500 0.030(2) Uani 1 2 d S . .
C78 C 1.0000 0.1148(4) 0.2500 0.034(2) Uani 1 2 d S . .
O79 O 0.9521(2) 0.13892(15) 0.22534(14) 0.0320(10) Uani 1 1 d . . .
C80 C 1.0370(3) -0.2731(2) 0.1012(2) 0.0314(14) Uani 1 1 d . B .
C81 C 1.1012(4) -0.2795(3) 0.1012(3) 0.052(2) Uani 1 1 d . . .
H81 H 1.1333 -0.2813 0.1285 0.062 Uiso 1 1 calc R . .
C82 C 1.1185(5) -0.2833(3) 0.0615(3) 0.066(3) Uani 1 1 d . B .
H82 H 1.1625 -0.2864 0.0618 0.079 Uiso 1 1 calc R . .
C83 C 1.0716(5) -0.2826(3) 0.0214(3) 0.061(3) Uani 1 1 d . . .
C84 C 1.0107(5) -0.2763(4) 0.0227(3) 0.081(3) Uani 1 1 d . B .
H84 H 0.9784 -0.2750 -0.0045 0.097 Uiso 1 1 calc R . .
C85 C 0.9924(4) -0.2714(4) 0.0619(2) 0.058(2) Uani 1 1 d . . .
H85 H 0.9484 -0.2670 0.0612 0.070 Uiso 1 1 calc R B .
C86A C 1.0772(9) -0.2888(6) -0.0247(6) 0.047(4) Uiso 0.592(17) 1 d P B 1
O87A O 1.0337(8) -0.2981(5) -0.0577(5) 0.096(5) Uiso 0.592(17) 1 d P B 1
O88A O 1.1290(5) -0.2797(4) -0.0320(4) 0.048(3) Uiso 0.592(17) 1 d P . 1
C86B C 1.1118(9) -0.2906(6) -0.0123(6) 0.026(4) Uiso 0.408(17) 1 d P . 2
O87B O 1.0792(8) -0.2854(6) -0.0489(6) 0.059(5) Uiso 0.408(17) 1 d P . 2
O88B O 1.1682(8) -0.2914(6) -0.0096(6) 0.066(6) Uiso 0.408(17) 1 d P . 2
C89 C 1.0000 -0.4787(3) 0.2500 0.0266(19) Uani 1 2 d S . .
C90 C 0.9457(3) -0.5071(2) 0.2256(2) 0.0340(15) Uani 1 1 d . . .
H90 H 0.9090 -0.4874 0.2092 0.041 Uiso 1 1 calc R . .
C91 C 0.9468(3) -0.5664(2) 0.2261(2) 0.0305(14) Uani 1 1 d . . .
H91 H 0.9103 -0.5864 0.2096 0.037 Uiso 1 1 calc R . .
C92 C 1.0000 -0.5953(3) 0.2500 0.0249(19) Uani 1 2 d S . .
C93 C 1.0000 -0.6568(3) 0.2500 0.0239(18) Uani 1 2 d S . .
O94 O 0.94955(19) -0.68136(16) 0.22840(15) 0.0318(10) Uani 1 1 d . . .
O95 O 0.81422(19) 0.17508(16) 0.18074(13) 0.0282(9) Uani 1 1 d . . .
C96 C 0.7754(3) 0.1636(3) 0.2028(2) 0.0374(16) Uani 1 1 d . . .
H96 H 0.7830 0.1792 0.2316 0.045 Uiso 1 1 calc R . .
N97 N 0.7251(3) 0.1318(2) 0.18929(19) 0.0396(14) Uani 1 1 d . . .
C98 C 0.7089(4) 0.1059(4) 0.1455(3) 0.069(3) Uani 1 1 d . . .
H98A H 0.7232 0.1299 0.1246 0.103 Uiso 1 1 calc R . .
H98B H 0.6623 0.1007 0.1354 0.103 Uiso 1 1 calc R . .
H98C H 0.7304 0.0698 0.1472 0.103 Uiso 1 1 calc R . .
C99 C 0.6820(4) 0.1204(4) 0.2182(3) 0.062(2) Uani 1 1 d . . .
H99A H 0.7022 0.1333 0.2484 0.093 Uiso 1 1 calc R . .
H99B H 0.6740 0.0803 0.2188 0.093 Uiso 1 1 calc R . .
H99C H 0.6411 0.1399 0.2067 0.093 Uiso 1 1 calc R . .
O100 O 0.7271(4) 0.6877(3) 0.5279(3) 0.113(3) Uiso 1 1 d . A .
H10A H 0.7183 0.6504 0.5185 0.170 Uiso 1 1 d R . .
H10B H 0.6929 0.7085 0.5389 0.170 Uiso 1 1 d R . .
O101 O 0.9365(3) 0.6825(3) 0.6356(2) 0.093(2) Uani 1 1 d . A .
H10C H 0.9381 0.6518 0.6550 0.140 Uiso 1 1 d R . .
H10D H 0.9660 0.6767 0.6181 0.140 Uiso 1 1 d R . .
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'
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
O59 Sm1 O94 78.07(14) 2_755 1_565 ?
O59 Sm1 O60 123.26(16) 2_755 . ?
O94 Sm1 O60 82.93(14) 1_565 . ?
O59 Sm1 O51 90.69(15) 2_755 6 ?
O94 Sm1 O51 122.51(14) 1_565 6 ?
O60 Sm1 O51 142.72(15) . 6 ?
O59 Sm1 O79 73.56(14) 2_755 . ?
O94 Sm1 O79 130.18(14) 1_565 . ?
O60 Sm1 O79 79.70(14) . . ?
O51 Sm1 O79 98.12(14) 6 . ?
O59 Sm1 O41 131.38(13) 2_755 7_656 ?
O94 Sm1 O41 72.55(13) 1_565 7_656 ?
O60 Sm1 O41 90.72(14) . 7_656 ?
O51 Sm1 O41 74.39(14) 6 7_656 ?
O79 Sm1 O41 152.97(14) . 7_656 ?
O59 Sm1 O95 143.84(14) 2_755 . ?
O94 Sm1 O95 138.08(14) 1_565 . ?
O60 Sm1 O95 71.80(14) . . ?
O51 Sm1 O95 71.36(13) 6 . ?
O79 Sm1 O95 78.15(14) . . ?
O41 Sm1 O95 74.84(13) 7_656 . ?
O59 Sm1 Sm2 105.92(10) 2_755 6_565 ?
O94 Sm1 Sm2 86.02(10) 1_565 6_565 ?
O60 Sm1 Sm2 125.54(11) . 6_565 ?
O51 Sm1 Sm2 43.06(10) 6 6_565 ?
O79 Sm1 Sm2 140.80(10) . 6_565 ?
O41 Sm1 Sm2 35.54(9) 7_656 6_565 ?
O95 Sm1 Sm2 82.47(9) . 6_565 ?
O88A Sm2 O100 84.1(3) 2_765 . ?
O88A Sm2 O33A 130.9(3) 2_765 . ?
O100 Sm2 O33A 85.2(4) . . ?
O88A Sm2 O32B 77.8(4) 2_765 . ?
O100 Sm2 O32B 78.7(5) . . ?
O33A Sm2 O32B 53.2(3) . . ?
O88A Sm2 O50 75.5(3) 2_765 1_565 ?
O100 Sm2 O50 73.4(2) . 1_565 ?
O33A Sm2 O50 144.6(3) . 1_565 ?
O32B Sm2 O50 142.9(4) . 1_565 ?
O88A Sm2 O101 88.5(3) 2_765 . ?
O100 Sm2 O101 168.8(3) . . ?
O33A Sm2 O101 93.3(4) . . ?
O32B Sm2 O101 91.6(5) . . ?
O50 Sm2 O101 112.8(2) 1_565 . ?
O88A Sm2 O33B 129.9(3) 2_765 . ?
O100 Sm2 O33B 100.2(5) . . ?
O33A Sm2 O33B 15.2(3) . . ?
O32B Sm2 O33B 55.0(4) . . ?
O50 Sm2 O33B 153.8(3) 1_565 . ?
O101 Sm2 O33B 78.1(5) . . ?
O88A Sm2 O88B 23.5(4) 2_765 2_765 ?
O100 Sm2 O88B 61.4(4) . 2_765 ?
O33A Sm2 O88B 118.1(4) . 2_765 ?
O32B Sm2 O88B 69.2(5) . 2_765 ?
O50 Sm2 O88B 76.1(4) 1_565 2_765 ?
O101 Sm2 O88B 110.1(4) . 2_765 ?
O33B Sm2 O88B 124.0(5) . 2_765 ?
O88A Sm2 O32A 78.7(3) 2_765 . ?
O100 Sm2 O32A 94.5(4) . . ?
O33A Sm2 O32A 54.7(3) . . ?
O32B Sm2 O32A 15.8(3) . . ?
O50 Sm2 O32A 152.4(3) 1_565 . ?
O101 Sm2 O32A 75.7(4) . . ?
O33B Sm2 O32A 51.3(3) . . ?
O88B Sm2 O32A 76.3(4) 2_765 . ?
O88A Sm2 O41 142.3(3) 2_765 4_656 ?
O100 Sm2 O41 123.3(2) . 4_656 ?
O33A Sm2 O41 80.9(2) . 4_656 ?
O32B Sm2 O41 128.7(3) . 4_656 ?
O50 Sm2 O41 87.52(15) 1_565 4_656 ?
O101 Sm2 O41 67.25(18) . 4_656 ?
O33B Sm2 O41 74.6(3) . 4_656 ?
O88B Sm2 O41 161.0(4) 2_765 4_656 ?
O32A Sm2 O41 119.3(3) . 4_656 ?
O88A Sm2 O42 148.1(3) 2_765 4_656 ?
O100 Sm2 O42 72.5(2) . 4_656 ?
O33A Sm2 O42 69.5(2) . 4_656 ?
O32B Sm2 O42 117.1(3) . 4_656 ?
O50 Sm2 O42 77.15(15) 1_565 4_656 ?
O101 Sm2 O42 117.36(18) . 4_656 ?
O33B Sm2 O42 76.7(3) . 4_656 ?
O88B Sm2 O42 131.5(4) 2_765 4_656 ?
O32A Sm2 O42 123.7(3) . 4_656 ?
O41 Sm2 O42 51.04(13) 4_656 4_656 ?
O88A Sm2 O87B 23.6(4) 2_765 2_765 ?
O100 Sm2 O87B 107.0(4) . 2_765 ?
O33A Sm2 O87B 125.9(4) . 2_765 ?
O32B Sm2 O87B 77.3(5) . 2_765 ?
O50 Sm2 O87B 87.9(4) 1_565 2_765 ?
O101 Sm2 O87B 65.0(4) . 2_765 ?
O33B Sm2 O87B 118.1(5) . 2_765 ?
O88B Sm2 O87B 45.6(5) 2_765 2_765 ?
O32A Sm2 O87B 71.7(4) . 2_765 ?
O41 Sm2 O87B 125.5(4) 4_656 2_765 ?
O42 Sm2 O87B 164.6(3) 4_656 2_765 ?
N21 C1 C20 125.1(5) . . ?
N21 C1 C2 109.2(5) . . ?
C20 C1 C2 125.4(5) . . ?
C3 C2 C1 107.5(6) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 107.5(5) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N21 C4 C5 125.0(6) . . ?
N21 C4 C3 108.4(5) . . ?
C5 C4 C3 126.4(5) . . ?
C4 C5 C6 124.5(5) . . ?
C4 C5 C25 118.6(6) . . ?
C6 C5 C25 116.9(5) . . ?
N22 C6 C5 126.2(6) . . ?
N22 C6 C7 107.5(5) . . ?
C5 C6 C7 126.2(5) . . ?
C8 C7 C6 108.5(6) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
C7 C8 C9 107.1(6) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N22 C9 C10 124.8(5) . . ?
N22 C9 C8 108.2(5) . . ?
C10 C9 C8 126.9(6) . . ?
C9 C10 C11 125.5(5) . . ?
C9 C10 C34 119.1(5) . . ?
C11 C10 C34 115.5(5) . . ?
N23 C11 C10 123.7(5) . . ?
N23 C11 C12 109.4(5) . . ?
C10 C11 C12 126.6(5) . . ?
C13 C12 C11 107.6(5) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C12 C13 C14 106.7(5) . . ?
C12 C13 H13 126.6 . . ?
C14 C13 H13 126.6 . . ?
N23 C14 C15 125.1(5) . . ?
N23 C14 C13 110.1(5) . . ?
C15 C14 C13 124.8(5) . . ?
C16 C15 C14 126.1(5) . . ?
C16 C15 C43 118.9(5) . . ?
C14 C15 C43 114.9(5) . . ?
N24 C16 C15 124.7(5) . . ?
N24 C16 C17 108.9(5) . . ?
C15 C16 C17 126.4(5) . . ?
C18 C17 C16 108.3(5) . . ?
C18 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
C17 C18 C19 106.5(5) . . ?
C17 C18 H18 126.8 . . ?
C19 C18 H18 126.8 . . ?
C20 C19 N24 125.5(5) . . ?
C20 C19 C18 125.7(5) . . ?
N24 C19 C18 108.7(5) . . ?
C19 C20 C1 124.6(5) . . ?
C19 C20 C52 118.0(5) . . ?
C1 C20 C52 117.3(5) . . ?
C4 N21 C1 107.1(5) . . ?
C4 N21 H21 126.4 . . ?
C1 N21 H21 126.4 . . ?
C6 N22 C9 108.1(5) . . ?
C14 N23 C11 106.1(5) . . ?
C14 N23 H23 126.9 . . ?
C11 N23 H23 126.9 . . ?
C16 N24 C19 107.6(5) . . ?
C30 C25 C26 119.2(6) . . ?
C30 C25 C5 121.7(6) . . ?
C26 C25 C5 119.1(6) . . ?
C25 C26 C27 120.1(7) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.7(7) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C27 118.8(7) . . ?
C29 C28 C31 119.7(7) . . ?
C27 C28 C31 121.5(7) . . ?
C28 C29 C30 120.6(7) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 121.6(7) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
O33A C31 O33B 30.4(6) . . ?
O33A C31 O32A 124.8(8) . . ?
O33B C31 O32A 114.2(9) . . ?
O33A C31 O32B 117.5(9) . . ?
O33B C31 O32B 124.8(9) . . ?
O32A C31 O32B 29.9(6) . . ?
O33A C31 C28 118.9(7) . . ?
O33B C31 C28 118.0(8) . . ?
O32A C31 C28 116.1(7) . . ?
O32B C31 C28 117.0(8) . . ?
O33A C31 Sm2 61.4(5) . . ?
O33B C31 Sm2 62.9(6) . . ?
O32A C31 Sm2 63.7(5) . . ?
O32B C31 Sm2 62.3(6) . . ?
C28 C31 Sm2 178.9(8) . . ?
C31 O32A Sm2 88.1(6) . . ?
C31 O33A Sm2 92.2(6) . . ?
C31 O32B Sm2 89.2(6) . . ?
C31 O33B Sm2 90.5(7) . . ?
C35 C34 C39 119.0(5) . . ?
C35 C34 C10 119.4(5) . . ?
C39 C34 C10 121.5(5) . . ?
C36 C35 C34 122.1(6) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 118.6(6) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
C38 C37 C36 119.4(5) . . ?
C38 C37 C40 121.0(5) . . ?
C36 C37 C40 119.5(5) . . ?
C37 C38 C39 121.3(6) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C34 119.5(6) . . ?
C38 C39 H39 120.2 . . ?
C34 C39 H39 120.2 . . ?
O42 C40 O41 120.3(5) . . ?
O42 C40 C37 121.5(6) . . ?
O41 C40 C37 118.2(5) . . ?
O42 C40 Sm2 63.5(3) . 4_646 ?
O41 C40 Sm2 58.0(3) . 4_646 ?
C37 C40 Sm2 169.1(4) . 4_646 ?
C40 O41 Sm1 140.1(3) . 7_656 ?
C40 O41 Sm2 95.8(3) . 4_646 ?
Sm1 O41 Sm2 110.30(15) 7_656 4_646 ?
C40 O42 Sm2 91.4(4) . 4_646 ?
C44 C43 C48 119.9(5) . . ?
C44 C43 C15 119.6(6) . . ?
C48 C43 C15 120.3(6) . . ?
C43 C44 C45 118.8(6) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 C44 121.6(6) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C45 C46 C47 118.8(5) . . ?
C45 C46 C49 121.7(6) . . ?
C47 C46 C49 119.5(6) . . ?
C48 C47 C46 120.6(6) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C43 120.1(6) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
O50 C49 O51 122.9(5) . . ?
O50 C49 C46 117.8(6) . . ?
O51 C49 C46 119.3(6) . . ?
O50 C49 Sm2 53.9(3) . 1_545 ?
O51 C49 Sm2 70.2(3) . 1_545 ?
C46 C49 Sm2 164.7(4) . 1_545 ?
C49 O50 Sm2 101.9(4) . 1_545 ?
C49 O51 Sm1 136.0(4) . 6_556 ?
C49 O51 Sm2 84.6(3) . 1_545 ?
Sm1 O51 Sm2 101.23(14) 6_556 1_545 ?
C57 C52 C53 118.8(5) . . ?
C57 C52 C20 121.7(5) . . ?
C53 C52 C20 119.4(6) . . ?
C54 C53 C52 120.2(6) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.3(6) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 119.2(5) . . ?
C56 C55 C58 120.7(6) . . ?
C54 C55 C58 120.1(6) . . ?
C55 C56 C57 119.9(6) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C52 C57 C56 121.5(6) . . ?
C52 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
O60 C58 O59 121.9(5) . . ?
O60 C58 C55 117.8(6) . . ?
O59 C58 C55 120.3(6) . . ?
C58 O59 Sm1 174.4(4) . 2_755 ?
C58 O60 Sm1 111.9(4) . . ?
N72 C61 C71 125.9(5) . . ?
N72 C61 C62 108.0(5) . . ?
C71 C61 C62 125.8(5) . . ?
C63 C62 C61 108.3(5) . . ?
C63 C62 H62 125.9 . . ?
C61 C62 H62 125.9 . . ?
C62 C63 C64 107.3(5) . . ?
C62 C63 H63 126.4 . . ?
C64 C63 H63 126.4 . . ?
N72 C64 C65 125.9(5) . . ?
N72 C64 C63 108.7(5) . . ?
C65 C64 C63 125.3(5) . . ?
C66 C65 C64 126.8(5) . . ?
C66 C65 C80 115.1(5) . . ?
C64 C65 C80 118.0(5) . . ?
C65 C66 N73 126.5(5) . . ?
C65 C66 C67 124.7(5) . . ?
N73 C66 C67 108.8(5) . . ?
C68 C67 C66 105.3(5) . . ?
C68 C67 H67 127.3 . . ?
C66 C67 H67 127.3 . . ?
C67 C68 C69 108.9(5) . . ?
C67 C68 H68 125.5 . . ?
C69 C68 H68 125.5 . . ?
N73 C69 C70 125.6(5) . . ?
N73 C69 C68 108.5(5) . . ?
C70 C69 C68 125.9(5) . . ?
C69 C70 C69 125.5(7) 2_755 . ?
C69 C70 C89 117.2(3) 2_755 . ?
C69 C70 C89 117.3(3) . . ?
C61 C71 C61 124.7(7) . 2_755 ?
C61 C71 C74 117.7(3) . . ?
C61 C71 C74 117.7(3) 2_755 . ?
C64 N72 C61 107.7(5) . . ?
C64 N72 H72 126.1 . . ?
C61 N72 H72 126.1 . . ?
C69 N73 C66 108.4(5) . . ?
C69 N73 H73 125.8 . . ?
C66 N73 H73 125.8 . . ?
C75 C74 C75 117.6(7) 2_755 . ?
C75 C74 C71 121.2(4) 2_755 . ?
C75 C74 C71 121.2(4) . . ?
C76 C75 C74 122.0(6) . . ?
C76 C75 H75 119.0 . . ?
C74 C75 H75 119.0 . . ?
C75 C76 C77 119.4(6) . . ?
C75 C76 H76 120.3 . . ?
C77 C76 H76 120.3 . . ?
C76 C77 C76 119.6(7) . 2_755 ?
C76 C77 C78 120.2(4) . . ?
C76 C77 C78 120.2(4) 2_755 . ?
O79 C78 O79 125.0(8) 2_755 . ?
O79 C78 C77 117.5(4) 2_755 . ?
O79 C78 C77 117.5(4) . . ?
C78 O79 Sm1 141.4(4) . . ?
C85 C80 C81 118.4(7) . . ?
C85 C80 C65 122.5(6) . . ?
C81 C80 C65 118.9(6) . . ?
C82 C81 C80 120.4(8) . . ?
C82 C81 H81 119.8 . . ?
C80 C81 H81 119.8 . . ?
C81 C82 C83 120.2(8) . . ?
C81 C82 H82 119.9 . . ?
C83 C82 H82 119.9 . . ?
C84 C83 C82 117.7(7) . . ?
C84 C83 C86A 111.7(11) . . ?
C82 C83 C86A 130.6(11) . . ?
C84 C83 C86B 140.2(12) . . ?
C82 C83 C86B 102.1(10) . . ?
C86A C83 C86B 28.5(7) . . ?
C83 C84 C85 123.0(9) . . ?
C83 C84 H84 118.5 . . ?
C85 C84 H84 118.5 . . ?
C80 C85 C84 120.2(8) . . ?
C80 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
O87A C86A O88A 114.6(16) . . ?
O87A C86A C83 126.9(16) . . ?
O88A C86A C83 118.3(15) . . ?
C86A O88A Sm2 131.5(10) . 2_745 ?
O87B C86B O88B 114.1(19) . . ?
O87B C86B C83 110.4(17) . . ?
O88B C86B C83 134.0(17) . . ?
O87B C86B Sm2 62.3(12) . 2_745 ?
O88B C86B Sm2 53.9(10) . 2_745 ?
C83 C86B Sm2 172.1(12) . 2_745 ?
C86B O87B Sm2 94.5(14) . 2_745 ?
C86B O88B Sm2 103.2(12) . 2_745 ?
C90 C89 C90 121.5(7) . 2_755 ?
C90 C89 C70 119.2(4) . . ?
C90 C89 C70 119.2(4) 2_755 . ?
C89 C90 C91 118.3(6) . . ?
C89 C90 H90 120.9 . . ?
C91 C90 H90 120.9 . . ?
C92 C91 C90 121.1(6) . . ?
C92 C91 H91 119.4 . . ?
C90 C91 H91 119.4 . . ?
C91 C92 C91 119.6(7) 2_755 . ?
C91 C92 C93 120.2(4) 2_755 . ?
C91 C92 C93 120.2(4) . . ?
O94 C93 O94 124.3(7) . 2_755 ?
O94 C93 C92 117.8(4) . . ?
O94 C93 C92 117.8(4) 2_755 . ?
C93 O94 Sm1 140.3(4) . 1_545 ?
C96 O95 Sm1 131.4(4) . . ?
O95 C96 N97 124.9(6) . . ?
O95 C96 H96 117.6 . . ?
N97 C96 H96 117.6 . . ?
C96 N97 C98 122.0(6) . . ?
C96 N97 C99 120.8(6) . . ?
C98 N97 C99 117.1(6) . . ?
N97 C98 H98A 109.5 . . ?
N97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N97 C99 H99A 109.5 . . ?
N97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
N97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
Sm2 O100 H10A 108.7 . . ?
Sm2 O100 H10B 108.0 . . ?
H10A O100 H10B 117.7 . . ?
Sm2 O101 H10C 108.9 . . ?
Sm2 O101 H10D 109.4 . . ?
H10C O101 H10D 109.5 . . ?
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 O59 2.296(4) 2_755 ?
Sm1 O94 2.375(4) 1_565 ?
Sm1 O60 2.391(4) . ?
Sm1 O51 2.393(4) 6 ?
Sm1 O79 2.398(4) . ?
Sm1 O41 2.408(4) 7_656 ?
Sm1 O95 2.465(4) . ?
Sm1 Sm2 4.0214(4) 6_565 ?
Sm2 O88A 2.276(10) 2_765 ?
Sm2 O100 2.451(8) . ?
Sm2 O33A 2.446(8) . ?
Sm2 O32B 2.465(11) . ?
Sm2 O50 2.447(4) 1_565 ?
Sm2 O101 2.455(6) . ?
Sm2 O33B 2.479(11) . ?
Sm2 O88B 2.480(16) 2_765 ?
Sm2 O32A 2.497(10) . ?
Sm2 O41 2.492(4) 4_656 ?
Sm2 O42 2.617(4) 4_656 ?
Sm2 O87B 2.655(17) 2_765 ?
C1 N21 1.363(7) . ?
C1 C20 1.420(8) . ?
C1 C2 1.431(8) . ?
C2 C3 1.330(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.444(9) . ?
C3 H3 0.9500 . ?
C4 N21 1.366(7) . ?
C4 C5 1.397(9) . ?
C5 C6 1.408(9) . ?
C5 C25 1.493(8) . ?
C6 N22 1.362(7) . ?
C6 C7 1.449(9) . ?
C7 C8 1.337(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.440(8) . ?
C8 H8 0.9500 . ?
C9 N22 1.380(7) . ?
C9 C10 1.380(8) . ?
C10 C11 1.412(8) . ?
C10 C34 1.508(8) . ?
C11 N23 1.386(7) . ?
C11 C12 1.438(8) . ?
C12 C13 1.349(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.447(7) . ?
C13 H13 0.9500 . ?
C14 N23 1.367(7) . ?
C14 C15 1.402(8) . ?
C15 C16 1.395(8) . ?
C15 C43 1.508(8) . ?
C16 N24 1.362(7) . ?
C16 C17 1.438(8) . ?
C17 C18 1.341(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.459(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(8) . ?
C19 N24 1.372(7) . ?
C20 C52 1.497(8) . ?
N21 H21 0.8800 . ?
N23 H23 0.8800 . ?
C25 C30 1.365(9) . ?
C25 C26 1.403(9) . ?
C26 C27 1.408(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.426(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(10) . ?
C28 C31 1.512(10) . ?
C29 C30 1.402(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O33A 1.241(11) . ?
C31 O33B 1.246(13) . ?
C31 O32A 1.320(12) . ?
C31 O32B 1.330(14) . ?
C34 C35 1.396(8) . ?
C34 C39 1.392(8) . ?
C35 C36 1.376(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.413(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(9) . ?
C37 C40 1.487(8) . ?
C38 C39 1.387(8) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 O42 1.243(7) . ?
C40 O41 1.297(7) . ?
C40 Sm2 2.923(6) 4_646 ?
O41 Sm1 2.408(4) 7_656 ?
O41 Sm2 2.492(4) 4_646 ?
O42 Sm2 2.617(4) 4_646 ?
C43 C44 1.386(9) . ?
C43 C48 1.390(9) . ?
C44 C45 1.395(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(9) . ?
C46 C49 1.495(8) . ?
C47 C48 1.373(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 O50 1.239(8) . ?
C49 O51 1.267(7) . ?
C49 Sm2 2.962(5) 1_545 ?
O50 Sm2 2.447(4) 1_545 ?
O51 Sm1 2.393(4) 6_556 ?
O51 Sm2 2.799(4) 1_545 ?
C52 C57 1.372(9) . ?
C52 C53 1.411(9) . ?
C53 C54 1.377(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.399(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.396(8) . ?
C55 C58 1.469(8) . ?
C56 C57 1.380(8) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 O60 1.266(7) . ?
C58 O59 1.259(7) . ?
O59 Sm1 2.296(4) 2_755 ?
C61 N72 1.398(7) . ?
C61 C71 1.400(6) . ?
C61 C62 1.436(8) . ?
C62 C63 1.354(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.450(7) . ?
C63 H63 0.9500 . ?
C64 N72 1.370(7) . ?
C64 C65 1.399(7) . ?
C65 C66 1.382(7) . ?
C65 C80 1.512(8) . ?
C66 N73 1.377(7) . ?
C66 C67 1.456(8) . ?
C67 C68 1.378(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.422(8) . ?
C68 H68 0.9500 . ?
C69 N73 1.367(7) . ?
C69 C70 1.395(6) . ?
C70 C69 1.395(6) 2_755 ?
C70 C89 1.513(10) . ?
C71 C61 1.400(6) 2_755 ?
C71 C74 1.491(11) . ?
N72 H72 0.8800 . ?
N73 H73 0.8800 . ?
C74 C75 1.399(7) 2_755 ?
C74 C75 1.399(7) . ?
C75 C76 1.381(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.406(7) . ?
C76 H76 0.9500 . ?
C77 C76 1.406(7) 2_755 ?
C77 C78 1.500(12) . ?
C78 O79 1.258(6) 2_755 ?
C78 O79 1.258(6) . ?
C80 C85 1.349(10) . ?
C80 C81 1.392(10) . ?
C81 C82 1.385(11) . ?
C81 H81 0.9500 . ?
C82 C83 1.392(13) . ?
C82 H82 0.9500 . ?
C83 C84 1.332(13) . ?
C83 C86A 1.484(17) . ?
C83 C86B 1.541(18) . ?
C84 C85 1.387(11) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86A O87A 1.22(2) . ?
C86A O88A 1.22(2) . ?
O88A Sm2 2.276(10) 2_745 ?
C86B O87B 1.18(3) . ?
C86B O88B 1.20(2) . ?
C86B Sm2 2.989(17) 2_745 ?
O87B Sm2 2.655(17) 2_745 ?
O88B Sm2 2.480(16) 2_745 ?
C89 C90 1.399(7) . ?
C89 C90 1.399(7) 2_755 ?
C90 C91 1.428(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.384(7) . ?
C91 H91 0.9500 . ?
C92 C91 1.384(7) 2_755 ?
C92 C93 1.480(11) . ?
C93 O94 1.268(5) . ?
C93 O94 1.268(5) 2_755 ?
O94 Sm1 2.375(4) 1_545 ?
O95 C96 1.244(7) . ?
C96 N97 1.306(8) . ?
C96 H96 0.9500 . ?
N97 C98 1.460(9) . ?
N97 C99 1.482(9) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
O100 H10A 0.9488 . ?
O100 H10B 1.0210 . ?
O101 H10C 0.9519 . ?
O101 H10D 0.9495 . ?
