#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:38:02 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179539 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/08/4500838.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_4500838
loop_
_publ_author_name
'Thuéry, Pierre'
_publ_section_title
;
 Uranyl Ion Complexation by Aliphatic Dicarboxylic Acids in the Presence
 of Cucurbiturils as Additional Ligands or Structure-Directing Agents
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2606
_journal_paper_doi               10.1021/cg200349p
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C102 H162 N26 O66 Sr2 U8'
_chemical_formula_weight         4888.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.149(2)
_cell_angle_beta                 99.457(3)
_cell_angle_gamma                90.872(3)
_cell_formula_units_Z            1
_cell_length_a                   10.9467(4)
_cell_length_b                   17.8697(8)
_cell_length_c                   18.8015(8)
_cell_measurement_reflns_used    150658
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.58
_cell_volume                     3611.5(3)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and ten ω scans with 2° steps (698 frames)'
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            150658
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.767
_exptl_absorpt_correction_T_max  0.310
_exptl_absorpt_correction_T_min  0.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         5.086
_refine_diff_density_min         -2.152
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         13679
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0377P)²+12.6552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                11473
_reflns_number_total             13679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200349p_si_002.cif
_cod_data_source_block           9
_cod_database_code               4500838
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.66767(2) 0.512137(14) 0.527578(15) 0.02881(8) Uani 1 1 d . . .
U2 U 0.56365(2) 0.501478(14) 0.320973(16) 0.03030(8) Uani 1 1 d . . .
U3 U 0.60719(3) 0.923295(15) -0.002026(16) 0.03444(8) Uani 1 1 d . . .
U4 U 0.76732(3) 1.113115(15) 0.075073(18) 0.03737(9) Uani 1 1 d . . .
Sr Sr 0.92359(8) 0.91278(4) 0.62282(5) 0.0469(2) Uani 1 1 d . . .
O1 O 0.6583(5) 0.6109(3) 0.5476(3) 0.0385(13) Uani 1 1 d . . .
O2 O 0.6920(5) 0.4143(3) 0.5092(3) 0.0357(12) Uani 1 1 d . . .
O3 O 0.5323(5) 0.5993(3) 0.3168(3) 0.0358(12) Uani 1 1 d . . .
O4 O 0.5979(5) 0.4044(3) 0.3229(3) 0.0436(14) Uani 1 1 d . . .
O5 O 0.5842(6) 0.9012(3) 0.0860(3) 0.0475(15) Uani 1 1 d . . .
O6 O 0.6377(5) 0.9397(3) -0.0897(3) 0.0462(14) Uani 1 1 d . . .
O7 O 0.7762(5) 1.0892(3) 0.1672(3) 0.0457(14) Uani 1 1 d . . .
O8 O 0.7656(6) 1.1418(3) -0.0124(4) 0.0497(15) Uani 1 1 d . . .
O9 O 0.5083(5) 0.5080(3) 0.4311(3) 0.0363(12) Uani 1 1 d . . .
O10 O 0.5913(5) 1.0481(3) 0.0353(3) 0.0398(13) Uani 1 1 d . . .
O11 O 0.7436(5) 0.5329(3) 0.4112(3) 0.0404(13) Uani 1 1 d . . .
O12 O 0.8842(5) 0.5442(3) 0.5075(3) 0.0364(12) Uani 1 1 d . . .
O13 O 0.8157(5) 0.9851(3) 0.0449(3) 0.0452(14) Uani 1 1 d . . .
O14 O 0.8115(5) 0.8626(3) 0.0255(3) 0.0413(13) Uani 1 1 d . . .
O15 O 0.7799(5) 0.5001(3) 0.6467(3) 0.0427(13) Uani 1 1 d . . .
O16 O 0.6434(5) 0.5317(3) 0.7174(3) 0.0392(13) Uani 1 1 d . . .
O17 O 0.4500(6) 0.2018(3) 1.0479(4) 0.0530(16) Uani 1 1 d . . .
O18 O 0.6397(6) 0.2108(3) 1.1080(4) 0.0561(17) Uani 1 1 d . . .
O19 O 0.7296(5) 0.5218(3) 0.2506(3) 0.0439(14) Uani 1 1 d . . .
O20 O 0.5454(5) 0.4904(3) 0.1893(3) 0.0403(13) Uani 1 1 d . . .
O21 O 1.0062(5) 0.8955(3) -0.0936(3) 0.0431(14) Uani 1 1 d . . .
O22 O 1.0799(5) 0.7851(3) -0.1209(4) 0.0486(16) Uani 1 1 d . . .
O23 O 0.7454(5) 0.9226(3) 0.7096(3) 0.0462(14) Uani 1 1 d . . .
O24 O 0.1768(5) 0.9309(3) 0.6321(3) 0.0429(14) Uani 1 1 d . . .
O25 O 0.7567(5) 0.8158(3) 0.5643(3) 0.0493(15) Uani 1 1 d . . .
O26 O 0.1994(5) 0.8144(3) 0.4715(3) 0.0500(15) Uani 1 1 d . . .
O27 O 0.7973(5) 0.8840(3) 0.3880(3) 0.0390(13) Uani 1 1 d . . .
O28 O 0.2402(5) 0.8853(3) 0.3102(4) 0.0461(14) Uani 1 1 d . . .
O29 O 1.0035(7) 0.9532(5) 0.7551(5) 0.086(3) Uani 1 1 d . . .
H29A H 1.0814 0.9522 0.7768 0.104 Uiso 1 1 d R . .
H29B H 0.9589 0.9402 0.7894 0.104 Uiso 1 1 d R . .
O30 O 0.9659(8) 1.0558(5) 0.6339(6) 0.098(3) Uani 1 1 d U . .
O31A O 0.9854(11) 0.8789(8) 0.5042(7) 0.053(3) Uani 0.50 1 d PU . .
O31B O 0.9895(19) 0.8182(14) 0.5177(12) 0.116(7) Uani 0.50 1 d PU . .
O32A O 0.7287(14) 0.9723(9) 0.5513(9) 0.078(4) Uani 0.50 1 d PU . .
O32B O 0.8238(19) 0.9829(10) 0.5140(11) 0.102(6) Uani 0.50 1 d PU . .
O33 O 0.9992(8) 0.7973(5) 0.6713(6) 0.093(3) Uani 1 1 d U . .
N1 N 0.5690(6) 0.9691(3) 0.7485(4) 0.0383(15) Uani 1 1 d . . .
N2 N 0.5689(6) 0.8500(3) 0.7055(4) 0.0384(15) Uani 1 1 d . . .
N3 N 0.3428(6) 0.8558(3) 0.6667(4) 0.0366(15) Uani 1 1 d . . .
N4 N 0.3440(6) 0.9728(3) 0.7177(4) 0.0387(16) Uani 1 1 d . . .
N5 N 0.5751(6) 0.7708(3) 0.5949(4) 0.0334(14) Uani 1 1 d . . .
N6 N 0.5956(5) 0.7632(3) 0.4793(4) 0.0318(14) Uani 1 1 d . . .
N7 N 0.3720(5) 0.7566(3) 0.4425(3) 0.0313(14) Uani 1 1 d . . .
N8 N 0.3506(6) 0.7726(3) 0.5583(4) 0.0350(15) Uani 1 1 d . . .
N9 N 0.6238(6) 0.8052(3) 0.3629(4) 0.0353(15) Uani 1 1 d . . .
N10 N 0.6464(6) 0.8921(3) 0.2892(4) 0.0355(15) Uani 1 1 d . . .
N11 N 0.4199(6) 0.8959(4) 0.2623(4) 0.0407(16) Uani 1 1 d . . .
N12 N 0.3998(6) 0.8022(3) 0.3281(4) 0.0344(14) Uani 1 1 d . . .
N13 N 1.0695(12) 0.6872(6) 0.7041(6) 0.112(3) Uani 1 1 d DU . .
C1 C 0.8566(7) 0.5488(4) 0.4408(5) 0.0367(19) Uani 1 1 d . . .
C2 C 0.9443(7) 0.5743(4) 0.3950(5) 0.042(2) Uani 1 1 d . . .
H2A H 0.9450 0.5372 0.3542 0.050 Uiso 1 1 calc R . .
H2B H 1.0272 0.5788 0.4230 0.050 Uiso 1 1 calc R . .
C3 C 0.9075(7) 0.6502(4) 0.3675(5) 0.040(2) Uani 1 1 d . . .
H3A H 0.9233 0.6891 0.4075 0.048 Uiso 1 1 calc R . .
H3B H 0.8195 0.6486 0.3486 0.048 Uiso 1 1 calc R . .
C4 C 0.9804(7) 0.6702(4) 0.3072(5) 0.0414(19) Uani 1 1 d . . .
H4A H 1.0683 0.6731 0.3266 0.050 Uiso 1 1 calc R . .
H4B H 0.9666 0.6304 0.2679 0.050 Uiso 1 1 calc R . .
C5 C 0.9421(8) 0.7445(4) 0.2778(5) 0.046(2) Uani 1 1 d . . .
H5A H 0.8534 0.7424 0.2610 0.055 Uiso 1 1 calc R . .
H5B H 0.9599 0.7845 0.3167 0.055 Uiso 1 1 calc R . .
C6 C 1.0072(7) 0.7628(4) 0.2165(5) 0.0408(19) Uani 1 1 d . . .
H6A H 0.9928 0.7212 0.1790 0.049 Uiso 1 1 calc R . .
H6B H 1.0956 0.7668 0.2343 0.049 Uiso 1 1 calc R . .
C7 C 0.9681(8) 0.8346(4) 0.1825(5) 0.0400(19) Uani 1 1 d . . .
H7A H 0.8799 0.8310 0.1641 0.048 Uiso 1 1 calc R . .
H7B H 0.9831 0.8767 0.2194 0.048 Uiso 1 1 calc R . .
C8 C 1.0361(7) 0.8493(4) 0.1220(5) 0.0394(19) Uani 1 1 d . . .
H8A H 1.0179 0.8081 0.0841 0.047 Uiso 1 1 calc R . .
H8B H 1.1245 0.8501 0.1399 0.047 Uiso 1 1 calc R . .
C9 C 1.0028(7) 0.9238(5) 0.0889(5) 0.042(2) Uani 1 1 d . . .
H9A H 1.0155 0.9649 0.1270 0.051 Uiso 1 1 calc R . .
H9B H 1.0573 0.9328 0.0546 0.051 Uiso 1 1 calc R . .
C10 C 0.8709(7) 0.9219(4) 0.0513(4) 0.0361(18) Uani 1 1 d . . .
C11 C 0.7508(7) 0.5121(4) 0.7073(4) 0.0348(17) Uani 1 1 d . . .
C12 C 0.8469(7) 0.5053(4) 0.7731(4) 0.0370(18) Uani 1 1 d . . .
H12A H 0.8776 0.5552 0.7934 0.044 Uiso 1 1 calc R . .
H12B H 0.9160 0.4779 0.7587 0.044 Uiso 1 1 calc R . .
C13 C 0.7967(9) 0.4646(5) 0.8321(5) 0.055(2) Uani 1 1 d . . .
H13A H 0.8614 0.4646 0.8741 0.065 Uiso 1 1 calc R . .
H13B H 0.7281 0.4923 0.8469 0.065 Uiso 1 1 calc R . .
C14 C 0.7529(9) 0.3836(5) 0.8065(5) 0.053(2) Uani 1 1 d . . .
H14A H 0.6777 0.3841 0.7712 0.063 Uiso 1 1 calc R . .
H14B H 0.8155 0.3589 0.7826 0.063 Uiso 1 1 calc R . .
C15 C 0.7277(11) 0.3382(6) 0.8676(7) 0.070(3) Uani 1 1 d . . .
H15A H 0.7107 0.2862 0.8482 0.084 Uiso 1 1 calc R . .
H15B H 0.8024 0.3395 0.9036 0.084 Uiso 1 1 calc R . .
C16 C 0.6222(11) 0.3641(6) 0.9049(8) 0.082(4) Uani 1 1 d . . .
H16A H 0.5446 0.3506 0.8730 0.099 Uiso 1 1 calc R . .
H16B H 0.6276 0.4184 0.9140 0.099 Uiso 1 1 calc R . .
C17 C 0.6217(9) 0.3299(6) 0.9770(7) 0.066(3) Uani 1 1 d . . .
H17A H 0.6189 0.2756 0.9677 0.080 Uiso 1 1 calc R . .
H17B H 0.6990 0.3443 1.0089 0.080 Uiso 1 1 calc R . .
C18 C 0.5153(10) 0.3529(5) 1.0159(6) 0.063(3) Uani 1 1 d . . .
H18A H 0.5120 0.4073 1.0214 0.075 Uiso 1 1 calc R . .
H18B H 0.4377 0.3333 0.9872 0.075 Uiso 1 1 calc R . .
C19 C 0.5310(9) 0.3236(4) 1.0893(5) 0.051(2) Uani 1 1 d . . .
H19A H 0.6050 0.3463 1.1195 0.061 Uiso 1 1 calc R . .
H19B H 0.4604 0.3367 1.1125 0.061 Uiso 1 1 calc R . .
C20 C 0.5415(8) 0.2408(4) 1.0809(5) 0.044(2) Uani 1 1 d . . .
C21 C 0.6545(8) 0.5110(5) 0.1902(5) 0.042(2) Uani 1 1 d . A .
C22 C 0.6924(9) 0.5232(7) 0.1194(6) 0.076(3) Uani 1 1 d D . .
H22A H 0.6620 0.4795 0.0868 0.091 Uiso 0.505(11) 1 d PR A .
H22B H 0.6469 0.5655 0.1015 0.091 Uiso 0.505(11) 1 d PR . .
H22C H 0.6946 0.5766 0.1143 0.091 Uiso 0.495(11) 1 d PR . .
H22D H 0.6298 0.5000 0.0813 0.091 Uiso 0.495(11) 1 d PR . .
C23A C 0.7972(18) 0.5781(12) 0.1175(9) 0.072(7) Uani 0.505(11) 1 d PD A 1
H23A H 0.8409 0.5317 0.1222 0.087 Uiso 0.505(11) 1 d PR A 1
H23B H 0.8358 0.6146 0.1560 0.087 Uiso 0.505(11) 1 d PR A 1
C24A C 0.8287(18) 0.5798(14) 0.0418(10) 0.055(7) Uani 0.505(11) 1 d PD A 1
H24A H 0.8734 0.5431 0.0161 0.066 Uiso 0.505(11) 1 d PR A 1
H24B H 0.7465 0.5814 0.0142 0.066 Uiso 0.505(11) 1 d PR A 1
C25A C 0.9008(18) 0.6528(12) 0.0398(9) 0.054(5) Uani 0.505(11) 1 d PD A 1
H25A H 0.8448 0.6895 0.0558 0.065 Uiso 0.505(11) 1 d PR A 1
H25B H 0.9722 0.6545 0.0776 0.065 Uiso 0.505(11) 1 d PR A 1
C26A C 0.9251(14) 0.6720(10) -0.0334(8) 0.0485(19) Uani 0.505(11) 1 d PDU A 1
H26A H 0.9814 0.7146 -0.0175 0.058 Uiso 0.505(11) 1 d PR A 1
H26B H 0.9688 0.6333 -0.0574 0.058 Uiso 0.505(11) 1 d PR A 1
C27A C 0.8067(14) 0.6765(10) -0.0869(8) 0.0485(19) Uani 0.505(11) 1 d PDU A 1
H27A H 0.7745 0.7198 -0.0622 0.058 Uiso 0.505(11) 1 d PR A 1
H27B H 0.7448 0.6365 -0.0907 0.058 Uiso 0.505(11) 1 d PR A 1
C23B C 0.8209(12) 0.5040(9) 0.1092(7) 0.040(4) Uani 0.495(11) 1 d PD A 2
H23C H 0.8160 0.4498 0.1081 0.048 Uiso 0.495(11) 1 d PR A 2
H23D H 0.8824 0.5226 0.1501 0.048 Uiso 0.495(11) 1 d PR A 2
C24B C 0.8436(18) 0.5210(9) 0.0346(8) 0.046(5) Uani 0.495(11) 1 d PD A 2
H24C H 0.7924 0.4933 -0.0062 0.056 Uiso 0.495(11) 1 d PR A 2
H24D H 0.9279 0.5060 0.0346 0.056 Uiso 0.495(11) 1 d PR A 2
C25B C 0.866(2) 0.6043(9) 0.0292(8) 0.044(6) Uani 0.495(11) 1 d PD A 2
H25C H 0.7886 0.6231 0.0406 0.053 Uiso 0.495(11) 1 d PR A 2
H25D H 0.9331 0.6320 0.0610 0.053 Uiso 0.495(11) 1 d PR A 2
C26B C 0.8538(16) 0.6187(8) -0.0501(8) 0.045(4) Uani 0.495(11) 1 d PDU A 2
H26C H 0.9397 0.6248 -0.0550 0.055 Uiso 0.495(11) 1 d PR A 2
H26D H 0.8201 0.5739 -0.0800 0.055 Uiso 0.495(11) 1 d PR A 2
C27B C 0.8578(19) 0.6996(8) -0.0686(7) 0.053(5) Uani 0.495(11) 1 d PDU A 2
H27C H 0.8684 0.7393 -0.0295 0.064 Uiso 0.495(11) 1 d PR A 2
H27D H 0.7707 0.6861 -0.0804 0.064 Uiso 0.495(11) 1 d PR A 2
C28 C 0.8381(8) 0.7146(5) -0.1493(5) 0.0487(18) Uani 1 1 d DU . .
H28A H 0.7596 0.7001 -0.1794 0.058 Uiso 0.505(11) 1 d PR A .
H28B H 0.9028 0.6885 -0.1696 0.058 Uiso 0.505(11) 1 d PR . .
H28C H 0.7764 0.6996 -0.1913 0.058 Uiso 0.495(11) 1 d PR . .
H28D H 0.9138 0.6904 -0.1567 0.058 Uiso 0.495(11) 1 d PR . .
C29 C 0.8589(8) 0.7986(4) -0.1490(5) 0.043(2) Uani 1 1 d . A .
H29C H 0.8382 0.8121 -0.1982 0.052 Uiso 1 1 calc R . .
H29D H 0.8026 0.8241 -0.1208 0.052 Uiso 1 1 calc R . .
C30 C 0.9878(8) 0.8263(4) -0.1189(5) 0.0412(19) Uani 1 1 d . . .
C31 C 0.6394(8) 0.9151(4) 0.7195(5) 0.0390(18) Uani 1 1 d . . .
C32 C 0.4505(8) 0.9405(4) 0.7603(4) 0.0360(18) Uani 1 1 d . . .
H32 H 0.4442 0.9434 0.8119 0.043 Uiso 1 1 calc R . .
C33 C 0.4461(7) 0.8570(4) 0.7253(4) 0.0352(17) Uani 1 1 d . . .
H33 H 0.4323 0.8214 0.7601 0.042 Uiso 1 1 calc R . .
C34 C 0.2799(7) 0.9213(4) 0.6696(5) 0.0374(19) Uani 1 1 d . . .
C35 C 0.6113(8) 0.7821(4) 0.6723(5) 0.0407(19) Uani 1 1 d . . .
H35A H 0.5799 0.7398 0.6935 0.049 Uiso 1 1 calc R . .
H35B H 0.7010 0.7824 0.6837 0.049 Uiso 1 1 calc R . .
C36 C 0.2939(7) 0.7884(4) 0.6211(4) 0.0367(18) Uani 1 1 d . . .
H36A H 0.3045 0.7458 0.6499 0.044 Uiso 1 1 calc R . .
H36B H 0.2057 0.7936 0.6057 0.044 Uiso 1 1 calc R . .
C37 C 0.6527(7) 0.7862(4) 0.5473(5) 0.0374(18) Uani 1 1 d . . .
C38 C 0.4636(7) 0.7291(4) 0.5593(4) 0.0322(17) Uani 1 1 d . . .
H38 H 0.4553 0.6803 0.5783 0.039 Uiso 1 1 calc R . .
C39 C 0.4788(7) 0.7208(4) 0.4794(4) 0.0336(17) Uani 1 1 d . . .
H39 H 0.4828 0.6680 0.4608 0.040 Uiso 1 1 calc R . .
C40 C 0.2967(7) 0.7841(4) 0.4886(5) 0.0358(18) Uani 1 1 d . . .
C41 C 0.6637(7) 0.7546(4) 0.4191(4) 0.0352(17) Uani 1 1 d . . .
H41A H 0.6533 0.7031 0.3975 0.042 Uiso 1 1 calc R . .
H41B H 0.7511 0.7641 0.4375 0.042 Uiso 1 1 calc R . .
C42 C 0.3362(7) 0.7496(4) 0.3650(5) 0.0371(18) Uani 1 1 d . . .
H42A H 0.2477 0.7569 0.3536 0.045 Uiso 1 1 calc R . .
H42B H 0.3518 0.6989 0.3464 0.045 Uiso 1 1 calc R . .
C43 C 0.6989(7) 0.8634(4) 0.3505(5) 0.0350(18) Uani 1 1 d . . .
C44 C 0.5171(7) 0.7906(4) 0.3055(4) 0.0332(17) Uani 1 1 d . . .
H44 H 0.5200 0.7409 0.2793 0.040 Uiso 1 1 calc R . .
C45 C 0.5291(7) 0.8551(4) 0.2557(4) 0.0358(17) Uani 1 1 d . . .
H45 H 0.5305 0.8353 0.2055 0.043 Uiso 1 1 calc R . .
C46 C 0.3424(8) 0.8640(4) 0.3017(4) 0.0375(18) Uani 1 1 d . . .
C47 C 0.7024(8) 0.9556(4) 0.2598(5) 0.040(2) Uani 1 1 d . . .
H47A H 0.7915 0.9563 0.2753 0.048 Uiso 1 1 calc R . .
H47B H 0.6864 0.9479 0.2073 0.048 Uiso 1 1 calc R . .
C48 C 0.3772(8) 0.9580(4) 0.2177(5) 0.043(2) Uani 1 1 d . . .
H48A H 0.4005 0.9483 0.1702 0.051 Uiso 1 1 calc R . .
H48B H 0.2875 0.9596 0.2114 0.051 Uiso 1 1 calc R . .
C49 C 1.0596(11) 0.7601(6) 0.7118(7) 0.069(3) Uani 1 1 d . . .
H49 H 1.1048 0.7854 0.7535 0.083 Uiso 1 1 calc R . .
C50 C 1.0368(15) 0.6403(7) 0.6359(7) 0.113(3) Uani 1 1 d DU . .
H50A H 1.0865 0.6556 0.6019 0.169 Uiso 1 1 calc R . .
H50B H 0.9508 0.6458 0.6170 0.169 Uiso 1 1 calc R . .
H50C H 1.0515 0.5887 0.6440 0.169 Uiso 1 1 calc R . .
C51 C 1.1441(14) 0.6448(7) 0.7557(8) 0.112(3) Uani 1 1 d DU . .
H51A H 1.2153 0.6272 0.7362 0.169 Uiso 1 1 calc R . .
H51B H 1.0961 0.6026 0.7654 0.169 Uiso 1 1 calc R . .
H51C H 1.1705 0.6763 0.7998 0.169 Uiso 1 1 calc 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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
O1 U1 O2 174.8(2) . .
O1 U1 O9 91.1(2) . 2_666
O2 U1 O9 93.4(2) . 2_666
O1 U1 O9 93.1(2) . .
O2 U1 O9 90.9(2) . .
O9 U1 O9 72.3(2) 2_666 .
O1 U1 O15 91.1(2) . .
O2 U1 O15 86.3(2) . .
O9 U1 O15 89.02(19) 2_666 .
O9 U1 O15 160.87(17) . .
O1 U1 O11 90.4(2) . .
O2 U1 O11 88.0(2) . .
O9 U1 O11 140.2(2) 2_666 .
O9 U1 O11 67.98(17) . .
O15 U1 O11 130.70(18) . .
O1 U1 O12 84.2(2) . .
O2 U1 O12 90.88(19) . .
O9 U1 O12 168.21(19) 2_666 .
O9 U1 O12 118.70(18) . .
O15 U1 O12 80.29(19) . .
O11 U1 O12 50.87(18) . .
O4 U2 O3 178.1(2) . .
O4 U2 O9 92.5(2) . .
O3 U2 O9 89.3(2) . .
O4 U2 O16 89.4(2) . 2_666
O3 U2 O16 91.5(2) . 2_666
O9 U2 O16 83.07(19) . 2_666
O4 U2 O11 89.7(3) . .
O3 U2 O11 90.2(2) . .
O9 U2 O11 70.95(18) . .
O16 U2 O11 153.94(18) 2_666 .
O4 U2 O20 90.7(2) . .
O3 U2 O20 87.9(2) . .
O9 U2 O20 159.89(19) . .
O16 U2 O20 77.11(18) 2_666 .
O11 U2 O20 128.94(17) . .
O4 U2 O19 91.1(2) . .
O3 U2 O19 87.0(2) . .
O9 U2 O19 146.5(2) . .
O16 U2 O19 130.2(2) 2_666 .
O11 U2 O19 75.82(19) . .
O20 U2 O19 53.12(19) . .
O6 U3 O5 175.8(3) . .
O6 U3 O10 90.0(2) . 2_675
O5 U3 O10 93.4(2) . 2_675
O6 U3 O10 94.9(2) . .
O5 U3 O10 88.6(2) . .
O10 U3 O10 73.3(2) 2_675 .
O6 U3 O17 88.1(2) . 2_666
O5 U3 O17 89.5(2) . 2_666
O10 U3 O17 87.5(2) 2_675 2_666
O10 U3 O17 160.5(2) . 2_666
O6 U3 O14 90.3(2) . .
O5 U3 O14 85.8(2) . .
O10 U3 O14 167.39(17) 2_675 .
O10 U3 O14 119.25(19) . .
O17 U3 O14 79.91(19) 2_666 .
O6 U3 O13 85.8(2) . .
O5 U3 O13 93.2(2) . .
O10 U3 O13 140.82(18) 2_675 .
O10 U3 O13 68.32(18) . .
O17 U3 O13 131.15(19) 2_666 .
O14 U3 O13 51.75(17) . .
O8 U4 O7 176.1(3) . .
O8 U4 O10 89.6(3) . .
O7 U4 O10 94.0(2) . .
O8 U4 O18 93.2(3) . 1_564
O7 U4 O18 85.7(3) . 1_564
O10 U4 O18 85.2(2) . 1_564
O8 U4 O13 95.8(2) . .
O7 U4 O13 86.7(2) . .
O10 U4 O13 71.63(19) . .
O18 U4 O13 155.1(2) 1_564 .
O8 U4 O22 88.0(3) . 2_775
O7 U4 O22 88.1(2) . 2_775
O10 U4 O22 163.30(18) . 2_775
O18 U4 O22 78.4(2) 1_564 2_775
O13 U4 O22 125.05(18) . 2_775
O8 U4 O21 91.1(2) . 2_775
O7 U4 O21 86.8(2) . 2_775
O10 U4 O21 143.50(18) . 2_775
O18 U4 O21 131.1(2) 1_564 2_775
O13 U4 O21 71.99(18) . 2_775
O22 U4 O21 53.11(18) 2_775 2_775
O33 Sr O31A 93.4(4) . .
O33 Sr O29 76.3(3) . .
O31A Sr O29 144.3(3) . .
O33 Sr O25 77.0(3) . .
O31A Sr O25 77.9(3) . .
O29 Sr O25 130.5(2) . .
O33 Sr O30 142.8(3) . .
O31A Sr O30 99.6(4) . .
O29 Sr O30 72.8(3) . .
O25 Sr O30 139.7(3) . .
O33 Sr O32B 149.7(5) . .
O29 Sr O32B 133.9(5) . .
O25 Sr O32B 80.6(4) . .
O30 Sr O32B 63.8(5) . .
O33 Sr O32A 143.1(4) . .
O31A Sr O32A 86.5(4) . .
O29 Sr O32A 122.0(4) . .
O25 Sr O32A 66.9(4) . .
O30 Sr O32A 72.9(4) . .
O33 Sr O31B 69.7(6) . .
O29 Sr O31B 137.3(6) . .
O25 Sr O31B 65.5(4) . .
O30 Sr O31B 123.4(6) . .
O32B Sr O31B 82.6(7) . .
O32A Sr O31B 100.6(6) . .
O33 Sr O23 91.7(2) . .
O31A Sr O23 150.3(3) . .
O29 Sr O23 65.2(2) . .
O25 Sr O23 74.80(18) . .
O30 Sr O23 93.8(2) . .
O32B Sr O23 101.9(5) . .
O32A Sr O23 72.2(4) . .
O31B Sr O23 138.8(4) . .
O33 Sr O24 77.7(2) . 1_655
O31A Sr O24 69.5(3) . 1_655
O29 Sr O24 74.9(2) . 1_655
O25 Sr O24 136.94(17) . 1_655
O30 Sr O24 74.6(2) . 1_655
O32B Sr O24 106.4(5) . 1_655
O32A Sr O24 135.3(4) . 1_655
O31B Sr O24 73.2(4) . 1_655
O23 Sr O24 140.07(18) . 1_655
U1 O9 U2 134.8(3) 2_666 .
U1 O9 U1 107.7(2) 2_666 .
U2 O9 U1 116.0(2) . .
U4 O10 U3 135.4(2) . 2_675
U4 O10 U3 116.8(2) . .
U3 O10 U3 106.7(2) 2_675 .
C1 O11 U2 161.2(5) . .
C1 O11 U1 95.5(5) . .
U2 O11 U1 102.91(17) . .
C1 O12 U1 96.2(4) . .
C10 O13 U4 158.2(6) . .
C10 O13 U3 93.7(5) . .
U4 O13 U3 103.2(2) . .
C10 O14 U3 95.4(5) . .
C11 O15 U1 131.8(5) . .
C11 O16 U2 141.0(5) . 2_666
C20 O17 U3 140.9(6) . 2_666
C20 O18 U4 138.0(6) . 1_546
C21 O19 U2 92.3(4) . .
C21 O20 U2 94.2(5) . .
C30 O21 U4 93.5(5) . 2_775
C30 O22 U4 94.4(5) . 2_775
C31 O23 Sr 151.9(6) . .
C34 O24 Sr 144.9(5) . 1_455
C37 O25 Sr 158.3(5) . .
Sr O29 H29A 125.8 . .
Sr O29 H29B 119.4 . .
H29A O29 H29B 103.9 . .
C49 O33 Sr 156.4(10) . .
C31 N1 C32 113.5(6) . .
C31 N1 C48 121.9(7) . 2_676
C32 N1 C48 122.5(7) . 2_676
C31 N2 C35 122.7(7) . .
C31 N2 C33 113.7(6) . .
C35 N2 C33 123.6(6) . .
C34 N3 C33 111.3(6) . .
C34 N3 C36 123.1(7) . .
C33 N3 C36 124.2(6) . .
C34 N4 C47 124.4(8) . 2_676
C34 N4 C32 111.6(6) . .
C47 N4 C32 121.7(7) 2_676 .
C37 N5 C35 123.1(7) . .
C37 N5 C38 112.3(7) . .
C35 N5 C38 123.6(6) . .
C37 N6 C41 121.5(6) . .
C37 N6 C39 111.7(6) . .
C41 N6 C39 122.3(6) . .
C40 N7 C42 123.0(7) . .
C40 N7 C39 112.4(7) . .
C42 N7 C39 123.3(6) . .
C40 N8 C36 124.7(7) . .
C40 N8 C38 111.7(6) . .
C36 N8 C38 122.7(7) . .
C43 N9 C44 112.3(7) . .
C43 N9 C41 121.9(7) . .
C44 N9 C41 124.5(6) . .
C43 N10 C45 113.6(6) . .
C43 N10 C47 122.9(7) . .
C45 N10 C47 123.5(7) . .
C46 N11 C45 114.6(6) . .
C46 N11 C48 120.3(7) . .
C45 N11 C48 123.7(7) . .
C46 N12 C44 112.7(6) . .
C46 N12 C42 121.5(6) . .
C44 N12 C42 125.1(6) . .
C49 N13 C51 124.2(12) . .
C49 N13 C50 124.8(12) . .
C51 N13 C50 109.0(12) . .
O12 C1 O11 117.3(6) . .
O12 C1 C2 124.1(8) . .
O11 C1 C2 118.6(8) . .
O12 C1 U1 58.7(3) . .
O11 C1 U1 58.7(4) . .
C2 C1 U1 174.1(5) . .
C1 C2 C3 110.9(6) . .
C1 C2 H2A 109.5 . .
C3 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 108.0 . .
C2 C3 C4 111.9(6) . .
C2 C3 H3A 109.2 . .
C4 C3 H3A 109.2 . .
C2 C3 H3B 109.2 . .
C4 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
C5 C4 C3 112.4(6) . .
C5 C4 H4A 109.1 . .
C3 C4 H4A 109.1 . .
C5 C4 H4B 109.1 . .
C3 C4 H4B 109.1 . .
H4A C4 H4B 107.8 . .
C6 C5 C4 113.2(6) . .
C6 C5 H5A 108.9 . .
C4 C5 H5A 108.9 . .
C6 C5 H5B 108.9 . .
C4 C5 H5B 108.9 . .
H5A C5 H5B 107.8 . .
C5 C6 C7 115.5(6) . .
C5 C6 H6A 108.4 . .
C7 C6 H6A 108.4 . .
C5 C6 H6B 108.4 . .
C7 C6 H6B 108.4 . .
H6A C6 H6B 107.5 . .
C8 C7 C6 112.7(6) . .
C8 C7 H7A 109.1 . .
C6 C7 H7A 109.1 . .
C8 C7 H7B 109.1 . .
C6 C7 H7B 109.1 . .
H7A C7 H7B 107.8 . .
C7 C8 C9 113.7(6) . .
C7 C8 H8A 108.8 . .
C9 C8 H8A 108.8 . .
C7 C8 H8B 108.8 . .
C9 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
C10 C9 C8 111.4(6) . .
C10 C9 H9A 109.4 . .
C8 C9 H9A 109.4 . .
C10 C9 H9B 109.4 . .
C8 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
O14 C10 O13 118.3(8) . .
O14 C10 C9 123.5(7) . .
O13 C10 C9 118.2(7) . .
O14 C10 U3 59.1(4) . .
O13 C10 U3 59.8(4) . .
C9 C10 U3 172.1(5) . .
O15 C11 O16 123.3(8) . .
O15 C11 C12 119.1(7) . .
O16 C11 C12 117.6(7) . .
C11 C12 C13 113.0(7) . .
C11 C12 H12A 109.0 . .
C13 C12 H12A 109.0 . .
C11 C12 H12B 109.0 . .
C13 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
C14 C13 C12 113.0(8) . .
C14 C13 H13A 109.0 . .
C12 C13 H13A 109.0 . .
C14 C13 H13B 109.0 . .
C12 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
C15 C14 C13 113.4(9) . .
C15 C14 H14A 108.9 . .
C13 C14 H14A 108.9 . .
C15 C14 H14B 108.9 . .
C13 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
C16 C15 C14 115.6(8) . .
C16 C15 H15A 108.4 . .
C14 C15 H15A 108.4 . .
C16 C15 H15B 108.4 . .
C14 C15 H15B 108.4 . .
H15A C15 H15B 107.4 . .
C15 C16 C17 113.0(9) . .
C15 C16 H16A 109.0 . .
C17 C16 H16A 109.0 . .
C15 C16 H16B 109.0 . .
C17 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
C18 C17 C16 115.1(8) . .
C18 C17 H17A 108.5 . .
C16 C17 H17A 108.5 . .
C18 C17 H17B 108.5 . .
C16 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
C19 C18 C17 110.8(9) . .
C19 C18 H18A 109.5 . .
C17 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 108.1 . .
C20 C19 C18 109.3(8) . .
C20 C19 H19A 109.8 . .
C18 C19 H19A 109.8 . .
C20 C19 H19B 109.8 . .
C18 C19 H19B 109.8 . .
H19A C19 H19B 108.3 . .
O17 C20 O18 121.4(8) . .
O17 C20 C19 118.5(8) . .
O18 C20 C19 120.2(8) . .
O20 C21 O19 120.1(7) . .
O20 C21 C22 117.5(8) . .
O19 C21 C22 122.5(8) . .
O20 C21 U2 59.7(4) . .
O19 C21 U2 60.6(4) . .
C22 C21 U2 173.4(7) . .
C21 C22 C23B 118.1(9) . .
C21 C22 C23A 119.3(10) . .
C21 C22 H22A 106.2 . .
C23A C22 H22A 130.4 . .
C21 C22 H22B 106.7 . .
H22A C22 H22B 106.8 . .
C21 C22 H22C 108.9 . .
C23B C22 H22C 100.3 . .
C21 C22 H22D 108.1 . .
C23B C22 H22D 113.1 . .
H22C C22 H22D 107.7 . .
C22 C23A C24A 112.2(12) . .
C22 C23A H23B 127.5 . .
C24A C23A H23B 119.7 . .
H23A C23A H23B 108.0 . .
C25A C24A C23A 107.9(13) . .
C25A C24A H24A 103.1 . .
C23A C24A H24A 127.8 . .
C25A C24A H24B 110.4 . .
C23A C24A H24B 100.0 . .
H24A C24A H24B 107.2 . .
C26A C25A C24A 116.9(14) . .
C26A C25A H25A 107.2 . .
C24A C25A H25A 101.4 . .
C26A C25A H25B 115.9 . .
C24A C25A H25B 107.6 . .
H25A C25A H25B 106.3 . .
C25A C26A C27A 112.2(13) . .
C25A C26A H26A 98.5 . .
C27A C26A H26A 122.8 . .
C25A C26A H26B 112.9 . .
C27A C26A H26B 102.4 . .
H26A C26A H26B 108.3 . .
C28 C27A C26A 107.5(11) . .
C28 C27A H27A 97.1 . .
C26A C27A H27A 96.9 . .
C28 C27A H27B 124.7 . .
C26A C27A H27B 118.0 . .
H27A C27A H27B 106.3 . .
C22 C23B C24B 110.8(11) . .
C22 C23B H23C 100.6 . .
C24B C23B H23C 106.1 . .
C22 C23B H23D 112.7 . .
C24B C23B H23D 117.2 . .
H23C C23B H23D 107.9 . .
C23B C24B C25B 112.9(12) . .
C23B C24B H24C 116.5 . .
C25B C24B H24C 116.9 . .
C23B C24B H24D 102.8 . .
C25B C24B H24D 97.0 . .
H24C C24B H24D 107.6 . .
C26B C25B C24B 109.3(11) . .
C26B C25B H25C 100.9 . .
C24B C25B H25C 99.5 . .
C26B C25B H25D 114.9 . .
C24B C25B H25D 120.7 . .
H25C C25B H25D 108.5 . .
C27B C26B C25B 118.2(12) . .
C27B C26B H26C 79.0 . .
C25B C26B H26C 101.1 . .
C27B C26B H26D 129.7 . .
C25B C26B H26D 109.3 . .
H26C C26B H26D 108.1 . .
C26B C27B C28 118.3(11) . .
C26B C27B H27C 118.5 . .
C28 C27B H27C 123.1 . .
C26B C27B H27D 77.2 . .
C28 C27B H27D 82.0 . .
H27C C27B H27D 107.8 . .
C27A C28 C29 124.6(10) . .
C29 C28 C27B 105.1(8) . .
C27A C28 H28A 93.0 . .
C29 C28 H28A 108.7 . .
C27B C28 H28A 118.9 . .
C27A C28 H28B 110.4 . .
C29 C28 H28B 109.6 . .
C27B C28 H28B 105.8 . .
H28A C28 H28B 108.5 . .
C27A C28 H28C 108.4 . .
C29 C28 H28C 106.2 . .
C27A C28 H28D 101.1 . .
C29 C28 H28D 108.2 . .
H28C C28 H28D 107.3 . .
C30 C29 C28 114.5(7) . .
C30 C29 H29C 108.6 . .
C28 C29 H29C 108.6 . .
C30 C29 H29D 108.6 . .
C28 C29 H29D 108.6 . .
H29C C29 H29D 107.6 . .
O22 C30 O21 118.9(8) . .
O22 C30 C29 122.1(7) . .
O21 C30 C29 118.9(7) . .
O23 C31 N2 125.8(7) . .
O23 C31 N1 126.9(7) . .
N2 C31 N1 107.3(7) . .
N1 C32 N4 114.2(6) . .
N1 C32 C33 102.9(6) . .
N4 C32 C33 102.8(6) . .
N1 C32 H32 112.0 . .
N4 C32 H32 112.1 . .
C33 C32 H32 112.1 . .
N3 C33 N2 116.8(6) . .
N3 C33 C32 102.9(6) . .
N2 C33 C32 102.2(6) . .
N3 C33 H33 111.4 . .
N2 C33 H33 111.4 . .
C32 C33 H33 111.4 . .
O24 C34 N4 125.3(8) . .
O24 C34 N3 124.4(7) . .
N4 C34 N3 110.3(8) . .
N2 C35 N5 114.8(7) . .
N2 C35 H35A 108.6 . .
N5 C35 H35A 108.6 . .
N2 C35 H35B 108.6 . .
N5 C35 H35B 108.6 . .
H35A C35 H35B 107.5 . .
N8 C36 N3 114.6(6) . .
N8 C36 H36A 108.6 . .
N3 C36 H36A 108.6 . .
N8 C36 H36B 108.6 . .
N3 C36 H36B 108.6 . .
H36A C36 H36B 107.6 . .
O25 C37 N6 126.2(7) . .
O25 C37 N5 125.1(8) . .
N6 C37 N5 108.6(6) . .
N5 C38 N8 113.5(6) . .
N5 C38 C39 103.5(5) . .
N8 C38 C39 102.8(6) . .
N5 C38 H38 112.1 . .
N8 C38 H38 112.1 . .
C39 C38 H38 112.1 . .
N7 C39 N6 112.4(6) . .
N7 C39 C38 104.5(6) . .
N6 C39 C38 103.3(6) . .
N7 C39 H39 112.0 . .
N6 C39 H39 112.0 . .
C38 C39 H39 112.0 . .
O26 C40 N7 125.8(8) . .
O26 C40 N8 125.8(7) . .
N7 C40 N8 108.4(7) . .
N6 C41 N9 113.4(6) . .
N6 C41 H41A 108.9 . .
N9 C41 H41A 108.9 . .
N6 C41 H41B 108.9 . .
N9 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
N7 C42 N12 114.5(6) . .
N7 C42 H42A 108.6 . .
N12 C42 H42A 108.6 . .
N7 C42 H42B 108.6 . .
N12 C42 H42B 108.6 . .
H42A C42 H42B 107.6 . .
O27 C43 N10 126.2(7) . .
O27 C43 N9 125.3(8) . .
N10 C43 N9 108.4(7) . .
N12 C44 N9 114.7(6) . .
N12 C44 C45 103.9(6) . .
N9 C44 C45 102.9(6) . .
N12 C44 H44 111.6 . .
N9 C44 H44 111.6 . .
C45 C44 H44 111.6 . .
N11 C45 N10 116.5(6) . .
N11 C45 C44 101.5(6) . .
N10 C45 C44 102.5(6) . .
N11 C45 H45 111.8 . .
N10 C45 H45 111.8 . .
C44 C45 H45 111.8 . .
O28 C46 N11 126.5(7) . .
O28 C46 N12 126.4(7) . .
N11 C46 N12 107.0(7) . .
N4 C47 N10 113.2(6) 2_676 .
N4 C47 H47A 108.9 2_676 .
N10 C47 H47A 108.9 . .
N4 C47 H47B 108.9 2_676 .
N10 C47 H47B 108.9 . .
H47A C47 H47B 107.8 . .
N1 C48 N11 111.5(7) 2_676 .
N1 C48 H48A 109.3 2_676 .
N11 C48 H48A 109.3 . .
N1 C48 H48B 109.3 2_676 .
N11 C48 H48B 109.3 . .
H48A C48 H48B 108.0 . .
O33 C49 N13 126.7(14) . .
O33 C49 H49 116.6 . .
N13 C49 H49 116.6 . .
N13 C50 H50A 109.5 . .
N13 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
N13 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N13 C51 H51A 109.5 . .
N13 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N13 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.779(5) .
U1 O2 1.784(5) .
U1 O9 2.228(5) 2_666
U1 O9 2.297(6) .
U1 O15 2.400(6) .
U1 O11 2.521(5) .
U1 O12 2.526(5) .
U2 O4 1.782(5) .
U2 O3 1.792(5) .
U2 O9 2.244(5) .
U2 O16 2.314(5) 2_666
U2 O11 2.402(6) .
U2 O20 2.440(6) .
U2 O19 2.457(5) .
U3 O6 1.783(6) .
U3 O5 1.792(6) .
U3 O10 2.240(6) 2_675
U3 O10 2.296(5) .
U3 O17 2.360(6) 2_666
U3 O14 2.498(5) .
U3 O13 2.509(6) .
U4 O8 1.764(6) .
U4 O7 1.809(6) .
U4 O10 2.219(5) .
U4 O18 2.356(6) 1_564
U4 O13 2.395(5) .
U4 O22 2.449(6) 2_775
U4 O21 2.456(5) 2_775
Sr O33 2.433(8) .
Sr O31A 2.462(13) .
Sr O29 2.533(9) .
Sr O25 2.540(6) .
Sr O30 2.574(8) .
Sr O32B 2.59(2) .
Sr O32A 2.622(18) .
Sr O31B 2.682(19) .
Sr O23 2.739(6) .
Sr O24 2.761(5) 1_655
O9 U1 2.228(5) 2_666
O10 U3 2.240(5) 2_675
O11 C1 1.286(10) .
O12 C1 1.252(10) .
O13 C10 1.295(9) .
O14 C10 1.250(9) .
O15 C11 1.235(9) .
O16 C11 1.270(9) .
O16 U2 2.314(5) 2_666
O17 C20 1.253(10) .
O17 U3 2.360(6) 2_666
O18 C20 1.259(11) .
O18 U4 2.356(6) 1_546
O19 C21 1.286(11) .
O20 C21 1.242(10) .
O21 C30 1.285(9) .
O21 U4 2.456(5) 2_775
O22 C30 1.261(10) .
O22 U4 2.449(6) 2_775
O23 C31 1.212(9) .
O24 C34 1.250(10) .
O24 Sr 2.761(5) 1_455
O25 C37 1.229(9) .
O26 C40 1.211(9) .
O27 C43 1.219(10) .
O28 C46 1.218(9) .
O29 H29A 0.8842 .
O29 H29B 0.9140 .
O33 C49 1.182(13) .
N1 C31 1.374(10) .
N1 C32 1.445(10) .
N1 C48 1.468(10) 2_676
N2 C31 1.368(10) .
N2 C35 1.433(9) .
N2 C33 1.457(10) .
N3 C34 1.368(10) .
N3 C33 1.441(10) .
N3 C36 1.455(10) .
N4 C34 1.335(10) .
N4 C47 1.438(9) 2_676
N4 C32 1.459(11) .
N5 C37 1.373(9) .
N5 C35 1.439(10) .
N5 C38 1.452(9) .
N6 C37 1.352(11) .
N6 C41 1.452(9) .
N6 C39 1.477(8) .
N7 C40 1.358(9) .
N7 C42 1.439(10) .
N7 C39 1.445(9) .
N8 C40 1.382(10) .
N8 C36 1.431(9) .
N8 C38 1.468(9) .
N9 C43 1.376(9) .
N9 C44 1.457(10) .
N9 C41 1.468(10) .
N10 C43 1.348(11) .
N10 C45 1.455(10) .
N10 C47 1.474(9) .
N11 C46 1.363(10) .
N11 C45 1.428(10) .
N11 C48 1.485(10) .
N12 C46 1.370(10) .
N12 C44 1.429(9) .
N12 C42 1.452(9) .
N13 C49 1.306(14) .
N13 C51 1.439(9) .
N13 C50 1.456(9) .
C1 C2 1.482(10) .
C2 C3 1.531(10) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.551(10) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.522(10) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.509(10) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.519(10) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.497(11) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.543(11) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.499(11) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C11 C12 1.502(11) .
C12 C13 1.547(10) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.529(13) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.523(12) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.504(13) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.535(15) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.518(13) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.504(14) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.483(11) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C21 C22 1.490(12) .
C22 C23B 1.491(9) .
C22 C23A 1.506(9) .
C22 H22A 0.9665 .
C22 H22B 0.9671 .
C22 H22C 0.9684 .
C22 H22D 0.9650 .
C23A C24A 1.521(10) .
C23A H23A 0.9675 .
C23A H23B 0.9656 .
C24A C25A 1.521(10) .
C24A H24A 0.9663 .
C24A H24B 0.9648 .
C25A C26A 1.512(10) .
C25A H25A 0.9665 .
C25A H25B 0.9647 .
C26A C27A 1.512(10) .
C26A H26A 0.9669 .
C26A H26B 0.9666 .
C27A C28 1.493(9) .
C27A H27A 0.9670 .
C27A H27B 0.9671 .
C23B C24B 1.519(3) .
C23B H23C 0.9684 .
C23B H23D 0.9647 .
C24B C25B 1.520(3) .
C24B H24C 0.9652 .
C24B H24D 0.9655 .
C25B C26B 1.520(3) .
C25B H25C 0.9656 .
C25B H25D 0.9654 .
C26B C27B 1.519(9) .
C26B H26C 0.9655 .
C26B H26D 0.9667 .
C27B C28 1.546(9) .
C27B H27C 0.9659 .
C27B H27D 0.9653 .
C28 C29 1.513(11) .
C28 H28A 0.9650 .
C28 H28B 0.9660 .
C28 H28C 0.9647 .
C28 H28D 0.9660 .
C29 C30 1.490(12) .
C29 H29C 0.9700 .
C29 H29D 0.9700 .
C32 C33 1.573(10) .
C32 H32 0.9800 .
C33 H33 0.9800 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C38 C39 1.533(11) .
C38 H38 0.9800 .
C39 H39 0.9800 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C44 C45 1.567(10) .
C44 H44 0.9800 .
C45 H45 0.9800 .
C47 N4 1.439(9) 2_676
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 N1 1.468(10) 2_676
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 H49 0.9300 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O29 H29A O7 0.88 1.93 2.760(11) 156.1 2_776
