#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:27:13 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179750 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/46/7004658.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_7004658
loop_
_publ_author_name
'Orzechowski, Lars'
'Piesik, Dirk F.-J.'
'Ruspic, Christian'
'Harder, Sjoerd'
_publ_section_title
;
 Superbulky metallocene complexes of the heavier alkaline-earth metals
 strontium and barium
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              4742
_journal_page_last               4746
_journal_paper_doi               10.1039/b809872g
_journal_year                    2008
_chemical_formula_sum            'C110 H130 Sr'
_chemical_formula_weight         1539.76
_chemical_name_common            ((nBu-C6H4)5Cp)2Sr
_chemical_name_systematic
;
?
;
_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                117.314(3)
_cell_angle_beta                 97.775(4)
_cell_angle_gamma                93.923(4)
_cell_formula_units_Z            1
_cell_length_a                   13.1279(15)
_cell_length_b                   13.9524(8)
_cell_length_c                   14.2980(8)
_cell_measurement_temperature    203(2)
_cell_volume                     2280.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23077
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.8830
_exptl_absorpt_correction_T_min  0.7844
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0565P)²+0.4371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                5596
_reflns_number_total             8367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809872g.txt
_cod_data_source_block           hasj107
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004658
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
Sr1 Sr 0.5000 0.0000 0.5000 0.05721(15) Uani 1 2 d S . .
C1 C 0.47274(18) -0.29513(17) 0.38277(17) 0.0329(5) Uani 1 1 d . . .
C2 C 0.5089(2) -0.38090(19) 0.39605(19) 0.0423(6) Uani 1 1 d . . .
C3 C 0.4412(2) -0.4571(2) 0.4026(2) 0.0494(7) Uani 1 1 d . . .
C4 C 0.3350(2) -0.4524(2) 0.3955(2) 0.0481(7) Uani 1 1 d . . .
C5 C 0.2985(2) -0.3687(2) 0.3799(2) 0.0448(6) Uani 1 1 d . . .
C6 C 0.36624(19) -0.29149(19) 0.37410(18) 0.0355(6) Uani 1 1 d . . .
C7 C 0.2611(3) -0.5355(2) 0.4049(3) 0.0746(10) Uani 1 1 d . . .
H7A H 0.2946 -0.6003 0.3904 0.097 Uiso 1 1 calc R . .
H7B H 0.1984 -0.5579 0.3497 0.097 Uiso 1 1 calc R . .
C8 C 0.2282(3) -0.4934(3) 0.5158(3) 0.0810(10) Uani 1 1 d . . .
H8A H 0.1980 -0.5562 0.5216 0.105 Uiso 1 1 calc R . .
H8B H 0.2907 -0.4584 0.5718 0.105 Uiso 1 1 calc R . .
C9 C 0.1529(3) -0.4154(4) 0.5370(3) 0.0974(13) Uani 1 1 d . . .
H9A H 0.0924 -0.4470 0.4785 0.127 Uiso 1 1 calc R . .
H9B H 0.1851 -0.3484 0.5399 0.127 Uiso 1 1 calc R . .
C10 C 0.1173(4) -0.3877(4) 0.6443(3) 0.1309(19) Uani 1 1 d . . .
H10A H 0.0931 -0.4547 0.6448 0.196 Uiso 1 1 calc R . .
H10B H 0.0613 -0.3443 0.6521 0.196 Uiso 1 1 calc R . .
H10C H 0.1753 -0.3468 0.7033 0.196 Uiso 1 1 calc R . .
C11 C 0.68412(17) -0.16241(17) 0.54675(17) 0.0329(5) Uani 1 1 d . . .
C12 C 0.78957(19) -0.1656(2) 0.5718(2) 0.0400(6) Uani 1 1 d . . .
C13 C 0.8311(2) -0.1705(2) 0.6635(2) 0.0440(6) Uani 1 1 d . . .
C14 C 0.7696(2) -0.17182(19) 0.73455(19) 0.0413(6) Uani 1 1 d . . .
C15 C 0.6645(2) -0.16863(19) 0.71011(19) 0.0409(6) Uani 1 1 d . . .
C16 C 0.6223(2) -0.16549(19) 0.61748(18) 0.0358(5) Uani 1 1 d . . .
C17 C 0.8144(2) -0.1768(2) 0.8354(2) 0.0522(7) Uani 1 1 d . . .
H17A H 0.7685 -0.2309 0.8421 0.068 Uiso 1 1 calc R . .
H17B H 0.8822 -0.2021 0.8279 0.068 Uiso 1 1 calc R . .
C18 C 0.8281(2) -0.0693(2) 0.9373(2) 0.0522(7) Uani 1 1 d . . .
H18A H 0.7605 -0.0439 0.9447 0.068 Uiso 1 1 calc R . .
H18B H 0.8743 -0.0153 0.9308 0.068 Uiso 1 1 calc R . .
C19 C 0.8725(3) -0.0749(3) 1.0379(2) 0.0716(9) Uani 1 1 d . . .
H19A H 0.8245 -0.1261 1.0463 0.093 Uiso 1 1 calc R . .
H19B H 0.9384 -0.1041 1.0288 0.093 Uiso 1 1 calc R . .
C20 C 0.8915(3) 0.0334(3) 1.1394(3) 0.0952(13) Uani 1 1 d . . .
H20A H 0.9392 0.0849 1.1323 0.143 Uiso 1 1 calc R . .
H20B H 0.9215 0.0235 1.1997 0.143 Uiso 1 1 calc R . .
H20C H 0.8262 0.0613 1.1514 0.143 Uiso 1 1 calc R . .
C21 C 0.77233(18) 0.01119(18) 0.48050(18) 0.0348(5) Uani 1 1 d . . .
C22 C 0.84167(19) 0.0354(2) 0.4252(2) 0.0419(6) Uani 1 1 d . . .
C23 C 0.9213(2) 0.1219(2) 0.4778(2) 0.0492(7) Uani 1 1 d . . .
C24 C 0.9369(2) 0.1886(2) 0.5871(2) 0.0502(7) Uani 1 1 d . . .
C25 C 0.8714(2) 0.1634(2) 0.6437(2) 0.0503(7) Uani 1 1 d . . .
C26 C 0.7906(2) 0.0762(2) 0.5914(2) 0.0408(6) Uani 1 1 d . . .
C27 C 1.0225(2) 0.2856(2) 0.6435(3) 0.0690(9) Uani 1 1 d . . .
H27A H 1.0474 0.3013 0.5897 0.090 Uiso 1 1 calc R . .
H27B H 0.9932 0.3493 0.6909 0.090 Uiso 1 1 calc R . .
C28 C 1.1136(2) 0.2703(2) 0.7086(2) 0.0596(8) Uani 1 1 d . . .
H28A H 1.1395 0.2032 0.6629 0.077 Uiso 1 1 calc R . .
H28B H 1.0903 0.2614 0.7668 0.077 Uiso 1 1 calc R . .
C29 C 1.2036(3) 0.3669(3) 0.7571(3) 0.0877(12) Uani 1 1 d . . .
H29A H 1.2274 0.3751 0.6987 0.114 Uiso 1 1 calc R . .
H29B H 1.1773 0.4341 0.8018 0.114 Uiso 1 1 calc R . .
C30 C 1.2929(3) 0.3534(3) 0.8224(3) 0.0843(11) Uani 1 1 d . . .
H30A H 1.2702 0.3456 0.8807 0.126 Uiso 1 1 calc R . .
H30B H 1.3459 0.4170 0.8515 0.126 Uiso 1 1 calc R . .
H30C H 1.3214 0.2889 0.7780 0.126 Uiso 1 1 calc R . .
C31 C 0.61628(17) -0.01263(18) 0.28037(17) 0.0327(5) Uani 1 1 d . . .
C32 C 0.60045(19) -0.0550(2) 0.16948(19) 0.0386(6) Uani 1 1 d . . .
C33 C 0.6002(2) 0.0124(2) 0.1227(2) 0.0419(6) Uani 1 1 d . . .
C34 C 0.61605(19) 0.1251(2) 0.1836(2) 0.0409(6) Uani 1 1 d . . .
C35 C 0.63394(19) 0.1679(2) 0.2941(2) 0.0414(6) Uani 1 1 d . . .
C36 C 0.63469(18) 0.10080(19) 0.34138(19) 0.0360(5) Uani 1 1 d . . .
C37 C 0.6131(2) 0.1989(2) 0.1327(2) 0.0536(7) Uani 1 1 d . . .
H37A H 0.6144 0.1555 0.0563 0.070 Uiso 1 1 calc R . .
H37B H 0.6757 0.2537 0.1653 0.070 Uiso 1 1 calc R . .
C38 C 0.5181(2) 0.2569(2) 0.1444(2) 0.0492(7) Uani 1 1 d . . .
H38A H 0.5148 0.2975 0.2207 0.064 Uiso 1 1 calc R . .
H38B H 0.4556 0.2022 0.1086 0.064 Uiso 1 1 calc R . .
C39 C 0.5179(3) 0.3355(2) 0.0978(2) 0.0655(9) Uani 1 1 d . . .
H39A H 0.5749 0.3959 0.1401 0.085 Uiso 1 1 calc R . .
H39B H 0.5309 0.2974 0.0244 0.085 Uiso 1 1 calc R . .
C40 C 0.4172(3) 0.3813(3) 0.0960(3) 0.0853(11) Uani 1 1 d . . .
H40A H 0.3606 0.3221 0.0522 0.128 Uiso 1 1 calc R . .
H40B H 0.4220 0.4310 0.0662 0.128 Uiso 1 1 calc R . .
H40C H 0.4042 0.4201 0.1684 0.128 Uiso 1 1 calc R . .
C41 C 0.43323(17) -0.20378(17) 0.21819(16) 0.0307(5) Uani 1 1 d . . .
C42 C 0.39694(19) -0.31441(19) 0.14957(18) 0.0366(6) Uani 1 1 d . . .
C43 C 0.3092(2) -0.3476(2) 0.0702(2) 0.0433(6) Uani 1 1 d . . .
C44 C 0.25412(19) -0.2725(2) 0.05535(19) 0.0430(6) Uani 1 1 d . . .
C45 C 0.2888(2) -0.1634(2) 0.12398(19) 0.0407(6) Uani 1 1 d . . .
C46 C 0.37692(19) -0.1294(2) 0.20364(18) 0.0356(6) Uani 1 1 d . . .
C47 C 0.1605(2) -0.3095(3) -0.0343(2) 0.0587(8) Uani 1 1 d . . .
H47A H 0.1516 -0.2501 -0.0520 0.076 Uiso 1 1 calc R . .
H47B H 0.1749 -0.3716 -0.0980 0.076 Uiso 1 1 calc R . .
C48 C 0.0608(2) -0.3419(3) -0.0098(3) 0.0693(9) Uani 1 1 d . . .
H48A H 0.0425 -0.2781 0.0494 0.090 Uiso 1 1 calc R . .
H48B H 0.0710 -0.3968 0.0140 0.090 Uiso 1 1 calc R . .
C49 C -0.0295(2) -0.3882(3) -0.1054(3) 0.0778(10) Uani 1 1 d . . .
H49A H -0.0385 -0.3335 -0.1296 0.101 Uiso 1 1 calc R . .
H49B H -0.0109 -0.4522 -0.1642 0.101 Uiso 1 1 calc R . .
C50 C -0.1293(3) -0.4201(4) -0.0844(5) 0.136(2) Uani 1 1 d . . .
H50A H -0.1230 -0.4782 -0.0656 0.204 Uiso 1 1 calc R . .
H50B H -0.1825 -0.4453 -0.1480 0.204 Uiso 1 1 calc R . .
H50C H -0.1483 -0.3577 -0.0256 0.204 Uiso 1 1 calc R . .
C51 C 0.54422(17) -0.21002(17) 0.37883(17) 0.0322(5) Uani 1 1 d . . .
C52 C 0.63924(17) -0.15164(18) 0.45164(17) 0.0331(5) Uani 1 1 d . . .
C53 C 0.67940(17) -0.07349(18) 0.42261(17) 0.0336(5) Uani 1 1 d . . .
C54 C 0.60912(17) -0.08358(17) 0.33213(16) 0.0312(5) Uani 1 1 d . . .
C55 C 0.52586(17) -0.16772(17) 0.30494(17) 0.0309(5) Uani 1 1 d . . .
H16 H 0.5468(18) -0.1682(16) 0.6007(16) 0.028(6) Uiso 1 1 d . . .
H36 H 0.6509(17) 0.1344(18) 0.4216(19) 0.037(6) Uiso 1 1 d . . .
H46 H 0.3999(17) -0.0516(19) 0.2468(18) 0.036(6) Uiso 1 1 d . . .
H45 H 0.2498(19) -0.111(2) 0.1128(19) 0.045(7) Uiso 1 1 d . . .
H26 H 0.7478(19) 0.0604(18) 0.6299(19) 0.037(7) Uiso 1 1 d . . .
H6 H 0.3391(18) -0.2352(19) 0.3634(18) 0.038(6) Uiso 1 1 d . . .
H42 H 0.4356(18) -0.3679(19) 0.1568(17) 0.036(6) Uiso 1 1 d . . .
H32 H 0.5885(17) -0.129(2) 0.1279(19) 0.038(6) Uiso 1 1 d . . .
H25 H 0.8819(19) 0.205(2) 0.719(2) 0.046(7) Uiso 1 1 d . . .
H12 H 0.8333(19) -0.1652(19) 0.523(2) 0.048(7) Uiso 1 1 d . . .
H33 H 0.5896(18) -0.0199(19) 0.046(2) 0.044(7) Uiso 1 1 d . . .
H2 H 0.585(2) -0.3878(18) 0.3999(18) 0.040(7) Uiso 1 1 d . . .
H5 H 0.227(2) -0.363(2) 0.373(2) 0.050(8) Uiso 1 1 d . . .
H43 H 0.2911(19) -0.425(2) 0.022(2) 0.052(7) Uiso 1 1 d . . .
H15 H 0.6167(19) -0.1692(19) 0.759(2) 0.047(7) Uiso 1 1 d . . .
H22 H 0.831(2) -0.010(2) 0.345(2) 0.057(8) Uiso 1 1 d . . .
H13 H 0.907(2) -0.178(2) 0.676(2) 0.058(8) Uiso 1 1 d . . .
H3 H 0.4705(19) -0.516(2) 0.4111(19) 0.049(7) Uiso 1 1 d . . .
H23 H 0.968(2) 0.139(2) 0.432(2) 0.067(8) Uiso 1 1 d . . .
H35 H 0.6463(19) 0.249(2) 0.342(2) 0.051(7) Uiso 1 1 d . . .
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'
Sr Sr -1.5307 3.2498 '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
C55 Sr1 C55 180.00(8) . 2_656 ?
C55 Sr1 C54 150.47(6) . 2_656 ?
C55 Sr1 C54 29.53(6) 2_656 2_656 ?
C55 Sr1 C54 29.53(6) . . ?
C55 Sr1 C54 150.47(6) 2_656 . ?
C54 Sr1 C54 180.00(7) 2_656 . ?
C55 Sr1 C51 150.25(6) . 2_656 ?
C55 Sr1 C51 29.75(6) 2_656 2_656 ?
C54 Sr1 C51 48.86(6) 2_656 2_656 ?
C54 Sr1 C51 131.14(6) . 2_656 ?
C55 Sr1 C51 29.75(6) . . ?
C55 Sr1 C51 150.25(6) 2_656 . ?
C54 Sr1 C51 131.14(6) 2_656 . ?
C54 Sr1 C51 48.86(6) . . ?
C51 Sr1 C51 180.00(10) 2_656 . ?
C55 Sr1 C53 131.20(6) . 2_656 ?
C55 Sr1 C53 48.80(6) 2_656 2_656 ?
C54 Sr1 C53 29.62(6) 2_656 2_656 ?
C54 Sr1 C53 150.38(6) . 2_656 ?
C51 Sr1 C53 48.76(6) 2_656 2_656 ?
C51 Sr1 C53 131.24(6) . 2_656 ?
C55 Sr1 C53 48.80(6) . . ?
C55 Sr1 C53 131.20(6) 2_656 . ?
C54 Sr1 C53 150.38(6) 2_656 . ?
C54 Sr1 C53 29.62(6) . . ?
C51 Sr1 C53 131.24(6) 2_656 . ?
C51 Sr1 C53 48.76(6) . . ?
C53 Sr1 C53 180.000(1) 2_656 . ?
C55 Sr1 C52 131.06(6) . 2_656 ?
C55 Sr1 C52 48.94(6) 2_656 2_656 ?
C54 Sr1 C52 48.88(6) 2_656 2_656 ?
C54 Sr1 C52 131.12(6) . 2_656 ?
C51 Sr1 C52 29.59(6) 2_656 2_656 ?
C51 Sr1 C52 150.41(6) . 2_656 ?
C53 Sr1 C52 29.56(6) 2_656 2_656 ?
C53 Sr1 C52 150.44(6) . 2_656 ?
C55 Sr1 C52 48.94(6) . . ?
C55 Sr1 C52 131.06(6) 2_656 . ?
C54 Sr1 C52 131.12(6) 2_656 . ?
C54 Sr1 C52 48.88(6) . . ?
C51 Sr1 C52 150.41(6) 2_656 . ?
C51 Sr1 C52 29.59(6) . . ?
C53 Sr1 C52 150.44(6) 2_656 . ?
C53 Sr1 C52 29.56(6) . . ?
C52 Sr1 C52 180.00(10) 2_656 . ?
C6 C1 C2 117.3(2) . . ?
C6 C1 C51 120.7(2) . . ?
C2 C1 C51 122.0(2) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6(13) . . ?
C1 C2 H2 119.5(13) . . ?
C2 C3 C4 121.8(3) . . ?
C2 C3 H3 117.6(15) . . ?
C4 C3 H3 120.6(15) . . ?
C5 C4 C3 117.5(2) . . ?
C5 C4 C7 121.0(3) . . ?
C3 C4 C7 121.5(3) . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 121.1(16) . . ?
C6 C5 H5 118.0(16) . . ?
C5 C6 C1 121.7(2) . . ?
C5 C6 H6 119.0(14) . . ?
C1 C6 H6 119.3(14) . . ?
C4 C7 C8 114.4(2) . . ?
C4 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C4 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C7 115.1(3) . . ?
C9 C8 H8A 108.5 . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 C10 110.8(4) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 117.0(2) . . ?
C12 C11 C52 122.0(2) . . ?
C16 C11 C52 120.9(2) . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12 120.4(15) . . ?
C11 C12 H12 118.3(15) . . ?
C12 C13 C14 121.5(3) . . ?
C12 C13 H13 118.9(15) . . ?
C14 C13 H13 119.5(15) . . ?
C15 C14 C13 117.5(2) . . ?
C15 C14 C17 120.6(2) . . ?
C13 C14 C17 121.9(2) . . ?
C14 C15 C16 121.3(2) . . ?
C14 C15 H15 120.7(14) . . ?
C16 C15 H15 118.0(14) . . ?
C15 C16 C11 121.4(2) . . ?
C15 C16 H16 118.7(12) . . ?
C11 C16 H16 119.9(12) . . ?
C18 C17 C14 114.3(2) . . ?
C18 C17 H17A 108.7 . . ?
C14 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C14 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 C19 114.1(3) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 114.4(3) . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 116.7(2) . . ?
C26 C21 C53 121.8(2) . . ?
C22 C21 C53 121.4(2) . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 119.5(15) . . ?
C21 C22 H22 119.0(15) . . ?
C22 C23 C24 121.7(3) . . ?
C22 C23 H23 118.0(15) . . ?
C24 C23 H23 120.2(15) . . ?
C23 C24 C25 117.6(2) . . ?
C23 C24 C27 121.3(3) . . ?
C25 C24 C27 121.1(3) . . ?
C24 C25 C26 121.1(3) . . ?
C24 C25 H25 120.1(15) . . ?
C26 C25 H25 118.8(15) . . ?
C25 C26 C21 121.3(3) . . ?
C25 C26 H26 120.3(15) . . ?
C21 C26 H26 118.4(15) . . ?
C28 C27 C24 114.5(2) . . ?
C28 C27 H27A 108.6 . . ?
C24 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C24 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C29 113.0(3) . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C28 113.5(3) . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 116.7(2) . . ?
C32 C31 C54 122.2(2) . . ?
C36 C31 C54 121.1(2) . . ?
C33 C32 C31 121.4(2) . . ?
C33 C32 H32 120.4(15) . . ?
C31 C32 H32 118.2(15) . . ?
C32 C33 C34 121.8(2) . . ?
C32 C33 H33 118.8(14) . . ?
C34 C33 H33 119.4(14) . . ?
C35 C34 C33 117.2(2) . . ?
C35 C34 C37 120.9(2) . . ?
C33 C34 C37 121.9(2) . . ?
C36 C35 C34 121.3(2) . . ?
C36 C35 H35 118.4(14) . . ?
C34 C35 H35 120.3(14) . . ?
C35 C36 C31 121.7(2) . . ?
C35 C36 H36 119.2(13) . . ?
C31 C36 H36 119.1(12) . . ?
C34 C37 C38 113.7(2) . . ?
C34 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
C34 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 C39 113.6(2) . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
C39 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C38 113.3(3) . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 117.0(2) . . ?
C46 C41 C55 121.60(19) . . ?
C42 C41 C55 121.4(2) . . ?
C43 C42 C41 121.1(2) . . ?
C43 C42 H42 120.1(13) . . ?
C41 C42 H42 118.7(13) . . ?
C42 C43 C44 121.5(2) . . ?
C42 C43 H43 116.8(15) . . ?
C44 C43 H43 121.5(15) . . ?
C45 C44 C43 117.5(2) . . ?
C45 C44 C47 121.4(2) . . ?
C43 C44 C47 121.1(2) . . ?
C44 C45 C46 121.4(2) . . ?
C44 C45 H45 117.0(14) . . ?
C46 C45 H45 121.6(14) . . ?
C41 C46 C45 121.5(2) . . ?
C41 C46 H46 120.7(13) . . ?
C45 C46 H46 117.6(13) . . ?
C48 C47 C44 115.0(2) . . ?
C48 C47 H47A 108.5 . . ?
C44 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
C44 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 C49 113.4(3) . . ?
C47 C48 H48A 108.9 . . ?
C49 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
C49 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C50 C49 C48 115.1(3) . . ?
C50 C49 H49A 108.5 . . ?
C48 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
C48 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C55 108.04(19) . . ?
C52 C51 C1 126.3(2) . . ?
C55 C51 C1 125.6(2) . . ?
C52 C51 Sr1 75.57(12) . . ?
C55 C51 Sr1 74.95(12) . . ?
C1 C51 Sr1 112.73(14) . . ?
C51 C52 C53 107.77(19) . . ?
C51 C52 C11 126.5(2) . . ?
C53 C52 C11 125.5(2) . . ?
C51 C52 Sr1 74.83(12) . . ?
C53 C52 Sr1 75.17(12) . . ?
C11 C52 Sr1 111.93(14) . . ?
C52 C53 C54 108.09(19) . . ?
C52 C53 C21 127.0(2) . . ?
C54 C53 C21 124.7(2) . . ?
C52 C53 Sr1 75.28(12) . . ?
C54 C53 Sr1 74.82(12) . . ?
C21 C53 Sr1 111.93(14) . . ?
C55 C54 C53 108.12(19) . . ?
C55 C54 C31 125.35(19) . . ?
C53 C54 C31 126.35(19) . . ?
C55 C54 Sr1 75.11(12) . . ?
C53 C54 Sr1 75.56(12) . . ?
C31 C54 Sr1 111.73(13) . . ?
C54 C55 C51 107.98(19) . . ?
C54 C55 C41 126.75(19) . . ?
C51 C55 C41 125.23(19) . . ?
C54 C55 Sr1 75.36(12) . . ?
C51 C55 Sr1 75.30(12) . . ?
C41 C55 Sr1 113.72(14) . . ?
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
Sr1 C55 2.783(2) . ?
Sr1 C55 2.783(2) 2_656 ?
Sr1 C54 2.786(2) 2_656 ?
Sr1 C54 2.786(2) . ?
Sr1 C51 2.788(2) 2_656 ?
Sr1 C51 2.788(2) . ?
Sr1 C53 2.796(2) 2_656 ?
Sr1 C53 2.796(2) . ?
Sr1 C52 2.797(2) 2_656 ?
Sr1 C52 2.797(2) . ?
C1 C6 1.393(3) . ?
C1 C2 1.398(3) . ?
C1 C51 1.489(3) . ?
C2 C3 1.383(4) . ?
C2 H2 1.01(2) . ?
C3 C4 1.392(4) . ?
C3 H3 0.98(3) . ?
C4 C5 1.388(4) . ?
C4 C7 1.526(4) . ?
C5 C6 1.389(3) . ?
C5 H5 0.94(3) . ?
C6 H6 0.95(2) . ?
C7 C8 1.553(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.476(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.548(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.391(3) . ?
C11 C16 1.393(3) . ?
C11 C52 1.484(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.96(3) . ?
C13 C14 1.386(4) . ?
C13 H13 1.00(3) . ?
C14 C15 1.386(4) . ?
C14 C17 1.517(3) . ?
C15 C16 1.386(3) . ?
C15 H15 1.00(3) . ?
C16 H16 0.98(2) . ?
C17 C18 1.514(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.516(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C20 1.513(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C26 1.394(3) . ?
C21 C22 1.402(3) . ?
C21 C53 1.484(3) . ?
C22 C23 1.377(4) . ?
C22 H22 1.01(3) . ?
C23 C24 1.379(4) . ?
C23 H23 1.05(3) . ?
C24 C25 1.388(4) . ?
C24 C27 1.513(4) . ?
C25 C26 1.392(4) . ?
C25 H25 0.94(3) . ?
C26 H26 0.92(2) . ?
C27 C28 1.503(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.548(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.476(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C32 1.393(3) . ?
C31 C36 1.396(3) . ?
C31 C54 1.488(3) . ?
C32 C33 1.381(3) . ?
C32 H32 0.91(2) . ?
C33 C34 1.387(4) . ?
C33 H33 0.96(2) . ?
C34 C35 1.387(3) . ?
C34 C37 1.508(3) . ?
C35 C36 1.384(3) . ?
C35 H35 1.01(3) . ?
C36 H36 1.00(2) . ?
C37 C38 1.519(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C39 1.522(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C40 1.510(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 C46 1.388(3) . ?
C41 C42 1.398(3) . ?
C41 C55 1.485(3) . ?
C42 C43 1.386(3) . ?
C42 H42 0.97(2) . ?
C43 C44 1.389(4) . ?
C43 H43 0.97(3) . ?
C44 C45 1.379(3) . ?
C44 C47 1.516(3) . ?
C45 C46 1.390(3) . ?
C45 H45 0.98(3) . ?
C46 H46 0.97(2) . ?
C47 C48 1.493(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 C49 1.529(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C49 C50 1.468(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 C52 1.426(3) . ?
C51 C55 1.430(3) . ?
C52 C53 1.427(3) . ?
C53 C54 1.427(3) . ?
C54 C55 1.419(3) . ?
