#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:01:47 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302597 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/93/7719314.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_7719314
loop_
_publ_author_name
'Shephard, Angus C. G.'
'Bouammali, Amal'
'Delon, Aymeric'
'Guo, Zhifang'
'Chevreux, Sylviane'
'Niebel, Claude'
'Dautel, Olivier'
'Simler, Thomas'
'Deacon, Glen B.'
'Junk, Peter C.'
'Jaroschik, Florian'
_publ_section_title
;
 Ansa-effects in alkaline earth metal octaphenylmetallocenophanes
 and a derived ansa-ferrocene.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13918
_journal_page_last               13928
_journal_paper_doi               10.1039/d5dt01881a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C68 H60 O2 Sr, 3(C4 H8 O)'
_chemical_formula_sum            'C80 H84 O5 Sr'
_chemical_formula_weight         1213.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-07-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-06-16 deposited with the CCDC.	2025-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.920(3)
_cell_length_b                   18.590(4)
_cell_length_c                   13.900(3)
_cell_measurement_reflns_used    11830
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     3159.9(13)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            56524
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.548
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 5118 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0034(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         11830
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0782P)²+0.6416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                11303
_reflns_number_total             11830
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01881a2.cif
_cod_data_source_block           merge
_cod_depositor_comments
'Adding full bibliography for 7719312--7719315.cif.'
_cod_original_cell_volume        3159.8(12)
_cod_database_code               7719314
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.915
_shelx_estimated_absorpt_t_min   0.854
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H17(0.041) H45(0.047) H30A(0.038) H30B(0.038) H10(0.047)
 H38(0.042) H11(0.042) H28(0.047) H42(0.044) H44(0.041) H31A(0.038) H31B(0.038)
 H46(0.048) H14(0.048) H62A(0.05) H62B(0.05) H8(0.045) H16(0.044) H9(0.044)
 H13(0.042) H29(0.042) H40(0.056) H7(0.04) H39(0.052) H65A(0.05) H65B(0.05)
 H47(0.046) H41(0.052) H21(0.049) H63A(0.052) H63B(0.052) H26(0.052) H50(0.043)
 H60(0.043) H19(0.044) H51(0.049) H54(0.049) H27(0.052) H68A(0.051) H68B(0.051)
 H25(0.045) H58(0.052) H48(0.042) H59(0.05) H22(0.048) H15(0.046) H23(0.044)
 H57(0.054) H20(0.047) H66A(0.049) H66B(0.049) H61A(0.046) H61B(0.046)
 H53(0.057) H67A(0.056) H67B(0.056) H64A(0.049) H64B(0.049) H56(0.047)
 H52(0.055) H69A(0.079) H69B(0.079) H70A(0.095) H70B(0.095) H72A(0.088)
 H72B(0.088) H73A(0.121) H73B(0.121) H71A(0.13) H71B(0.13) H75A(0.092)
 H75B(0.092) H74A(0.12) H74B(0.12) H76A(0.089) H76B(0.089) H77A(0.097)
 H77B(0.097) H78A(0.098) H78B(0.098) H79A(0.18) H79B(0.18) H80A(0.17) H80B(0.17)
 Fixed X: H17(0.274319) H45(-0.23359) H30A(0.376534) H30B(0.467652)
 H10(0.255789) H38(0.202146) H11(0.251327) H28(0.371547) H42(0.085614) H44(-
 0.072809) H31A(0.330957) H31B(0.31994) H46(-0.355363) H14(0.502426) H62A(-
 0.044653) H62B(0.062477) H8(0.508272) H16(0.285354) H9(0.383406) H13(0.491554)
 H29(0.304577) H40(0.187039) H7(0.504503) H39(0.232237) H65A(-0.091643) H65B(-
 0.060409) H47(-0.312079) H41(0.112654) H21(0.536394) H63A(0.156351)
 H63B(0.046235) H26(0.645488) H50(-0.145634) H60(0.239303) H19(0.543422) H51(-
 0.292348) H54(-0.010748) H27(0.540842) H68A(0.171587) H68B(0.066214)
 H25(0.579352) H58(0.260987) H48(-0.146758) H59(0.294466) H22(0.38743)
 H15(0.397697) H23(0.320606) H57(0.179395) H20(0.612385) H66A(-0.130783) H66B(-
 0.042181) H61A(-0.085853) H61B(-0.041245) H53(-0.153241) H67A(0.079291) H67B(-
 0.005488) H64A(0.185625) H64B(0.064297) H56(0.129919) H52(-0.293422) H69A(-
 0.28452) H69B(-0.325947) H70A(-0.498737) H70B(-0.453402) H72A(-0.404952) H72B(-
 0.462203) H73A(0.294212) H73B(0.331588) H71A(-0.568294) H71B(-0.490959)
 H75A(0.017358) H75B(0.059949) H74A(0.195358) H74B(0.183011) H76A(0.066978)
 H76B(0.076495) H77A(-0.010242) H77B(-0.031771) H78A(-0.116577) H78B(-0.189233)
 H79A(-0.190139) H79B(-0.296835) H80A(-0.264606) H80B(-0.215112)
 Fixed Y: H17(0.21811) H45(0.515496) H30A(0.562575) H30B(0.558739)
 H10(0.425405) H38(0.634624) H11(0.384155) H28(0.440992) H42(0.431699)
 H44(0.552816) H31A(0.557994) H31B(0.628222) H46(0.438885) H14(0.213986)
 H62A(0.25158) H62B(0.301507) H8(0.556562) H16(0.115139) H9(0.512405)
 H13(0.317476) H29(0.404644) H40(0.540903) H7(0.515995) H39(0.638823)
 H65A(0.336353) H65B(0.308128) H47(0.400739) H41(0.437729) H21(0.125287)
 H63A(0.207567) H63B(0.169818) H26(0.517394) H50(0.612377) H60(0.683575)
 H19(0.246397) H51(0.620743) H54(0.457026) H27(0.497347) H68A(0.281394)
 H68B(0.322119) H25(0.480422) H58(0.716732) H48(0.431444) H59(0.754306)
 H22(0.192625) H15(0.112403) H23(0.288736) H57(0.605249) H20(0.151908)
 H66A(0.217958) H66B(0.192134) H61A(0.298685) H61B(0.369167) H53(0.469064)
 H67A(0.17802) H67B(0.211292) H64A(0.244441) H64B(0.22135) H56(0.532444)
 H52(0.552821) H69A(0.35639) H69B(0.317828) H70A(0.34173) H70B(0.396443)
 H72A(0.226274) H72B(0.195473) H73A(0.188796) H73B(0.142066) H71A(0.284006)
 H71B(0.323837) H75A(0.169316) H75B(0.21232) H74A(0.246076) H74B(0.174508)
 H76A(0.065396) H76B(0.106358) H77A(0.343846) H77B(0.420337) H78A(0.393685)
 H78B(0.434921) H79A(0.281033) H79B(0.331825) H80A(0.346019) H80B(0.266391)
 Fixed Z: H17(0.560879) H45(0.771333) H30A(0.571316) H30B(0.68088)
 H10(0.201133) H38(0.816495) H11(0.358423) H28(1.035677) H42(0.808902)
 H44(0.746696) H31A(0.760017) H31B(0.691277) H46(0.654235) H14(0.360757)
 H62A(0.817483) H62B(0.860803) H8(0.343) H16(0.470762) H9(0.192934)
 H13(0.450011) H29(0.866764) H40(1.074681) H7(0.500069) H39(0.991316)
 H65A(0.367305) H65B(0.482675) H47(0.510569) H41(0.983046) H21(0.931977)
 H63A(0.82635) H63B(0.754434) H26(0.991664) H50(0.456363) H60(0.549381)
 H19(0.691916) H51(0.305411) H54(0.331359) H27(1.098335) H68A(0.362406)
 H68B(0.287812) H25(0.82223) H58(0.268701) H48(0.491354) H59(0.437264)
 H22(0.943114) H15(0.367386) H23(0.833218) H57(0.218375) H20(0.804038)
 H66A(0.332865) H66B(0.438089) H61A(0.655393) H61B(0.723899) H53(0.17797)
 H67A(0.355404) H67B(0.253281) H64A(0.68371) H64B(0.614976) H56(0.329624)
 H52(0.164627) H69A(0.275732) H69B(0.360344) H70A(0.275756) H70B(0.208987)
 H72A(0.099689) H72B(0.178041) H73A(1.065312) H73B(1.16825) H71A(0.135827)
 H71B(0.082398) H75A(1.087955) H75B(1.007308) H74A(1.149594) H74B(1.210736)
 H76A(1.042966) H76B(0.944495) H77A(1.036886) H77B(1.07921) H78A(0.897694)
 H78B(0.956032) H79A(0.917939) H79B(0.90007) H80A(1.075787) H80B(1.078581)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.17263(2) 0.40745(2) 0.58337(2) 0.02912(10) Uani 1 1 d . . . . .
O1 O 0.0726(2) 0.32252(16) 0.6713(2) 0.0377(6) Uani 1 1 d . . . . .
O2 O 0.0708(2) 0.32127(15) 0.4351(2) 0.0378(6) Uani 1 1 d . . . . .
C17 C 0.3206(3) 0.2178(2) 0.5199(3) 0.0343(8) Uani 1 1 d . . . . .
H17 H 0.274319 0.218110 0.560879 0.041 Uiso 1 1 calc R U . . .
C45 C -0.2165(4) 0.4989(2) 0.7136(3) 0.0391(9) Uani 1 1 d . . . . .
H45 H -0.233590 0.515496 0.771333 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3811(3) 0.2802(2) 0.5153(3) 0.0329(8) Uani 1 1 d . . . . .
C30 C 0.3929(3) 0.5430(2) 0.6409(3) 0.0317(8) Uani 1 1 d . . . . .
H30A H 0.376534 0.562575 0.571316 0.038 Uiso 1 1 calc R U . . .
H30B H 0.467652 0.558739 0.680880 0.038 Uiso 1 1 calc R U . . .
C49 C -0.0606(3) 0.5350(2) 0.4096(3) 0.0328(9) Uani 1 1 d . . . . .
C10 C 0.3063(4) 0.4439(2) 0.2619(3) 0.0392(9) Uani 1 1 d . . . . .
H10 H 0.255789 0.425405 0.201133 0.047 Uiso 1 1 calc R U . . .
C38 C 0.1839(3) 0.5942(2) 0.8497(3) 0.0354(8) Uani 1 1 d . . . . .
H38 H 0.202146 0.634624 0.816495 0.042 Uiso 1 1 calc R U . . .
C33 C 0.1172(3) 0.5326(2) 0.6809(3) 0.0304(8) Uani 1 1 d . . . . .
C11 C 0.3039(3) 0.4193(2) 0.3561(3) 0.0349(9) Uani 1 1 d . . . . .
H11 H 0.251327 0.384155 0.358423 0.042 Uiso 1 1 calc R U . . .
C28 C 0.4138(4) 0.4490(2) 0.9920(3) 0.0389(9) Uani 1 1 d . . . . .
H28 H 0.371547 0.440992 1.035677 0.047 Uiso 1 1 calc R U . . .
O3 O -0.3269(4) 0.2533(2) 0.2448(4) 0.0803(14) Uani 1 1 d . . . . .
C42 C 0.1146(3) 0.4744(2) 0.8452(3) 0.0369(9) Uani 1 1 d . . . . .
H42 H 0.085614 0.431699 0.808902 0.044 Uiso 1 1 calc R U . . .
C37 C 0.1394(3) 0.5326(2) 0.7932(3) 0.0307(8) Uani 1 1 d . . . . .
C44 C -0.1196(3) 0.5204(2) 0.6996(3) 0.0340(8) Uani 1 1 d . . . . .
H44 H -0.072809 0.552816 0.746696 0.041 Uiso 1 1 calc R U . . .
C31 C 0.3115(3) 0.5753(2) 0.6890(3) 0.0317(8) Uani 1 1 d . . . . .
H31A H 0.330957 0.557994 0.760017 0.038 Uiso 1 1 calc R U . . .
H31B H 0.319940 0.628222 0.691277 0.038 Uiso 1 1 calc R U . . .
C46 C -0.2891(4) 0.4536(2) 0.6443(3) 0.0399(9) Uani 1 1 d . . . . .
H46 H -0.355363 0.438885 0.654235 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4554(4) 0.2149(2) 0.4010(3) 0.0396(9) Uani 1 1 d . . . . .
H14 H 0.502426 0.213986 0.360757 0.048 Uiso 1 1 calc R U . . .
C62 C 0.0177(4) 0.2735(2) 0.8014(3) 0.0419(10) Uani 1 1 d . . . . .
H62A H -0.044653 0.251580 0.817483 0.050 Uiso 1 1 calc R U . . .
H62B H 0.062477 0.301507 0.860803 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4558(4) 0.5216(2) 0.3460(3) 0.0371(9) Uani 1 1 d . . . . .
H8 H 0.508272 0.556562 0.343000 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3270(4) 0.1563(2) 0.4661(3) 0.0369(9) Uani 1 1 d . . . . .
H16 H 0.285354 0.115139 0.470762 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3820(4) 0.4953(2) 0.2569(3) 0.0367(9) Uani 1 1 d . . . . .
H9 H 0.383406 0.512405 0.192934 0.044 Uiso 1 1 calc R U . . .
C43 C -0.0892(3) 0.4951(2) 0.6174(3) 0.0328(8) Uani 1 1 d . . . . .
C3 C 0.3783(3) 0.3441(2) 0.5768(3) 0.0309(8) Uani 1 1 d . . . . .
C13 C 0.4491(3) 0.2767(2) 0.4545(3) 0.0353(8) Uani 1 1 d . . . . .
H13 H 0.491554 0.317476 0.450011 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4248(3) 0.2787(2) 0.7503(3) 0.0324(8) Uani 1 1 d . . . . .
C6 C 0.3769(3) 0.4451(2) 0.4469(3) 0.0316(8) Uani 1 1 d . . . . .
C29 C 0.3742(4) 0.4271(2) 0.8916(3) 0.0351(9) Uani 1 1 d . . . . .
H29 H 0.304577 0.404644 0.866764 0.042 Uiso 1 1 calc R U . . .
C40 C 0.1752(4) 0.5388(3) 1.0036(3) 0.0467(11) Uani 1 1 d . . . . .
H40 H 0.187039 0.540903 1.074681 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4536(3) 0.4972(2) 0.4397(3) 0.0334(8) Uani 1 1 d . . . . .
H7 H 0.504503 0.515995 0.500069 0.040 Uiso 1 1 calc R U . . .
C39 C 0.2017(4) 0.5968(3) 0.9540(3) 0.0435(10) Uani 1 1 d . . . . .
H39 H 0.232237 0.638823 0.991316 0.052 Uiso 1 1 calc R U . . .
C65 C -0.0429(4) 0.3038(3) 0.4186(4) 0.0419(10) Uani 1 1 d . . . . .
H65A H -0.091643 0.336353 0.367305 0.050 Uiso 1 1 calc R U . . .
H65B H -0.060409 0.308128 0.482675 0.050 Uiso 1 1 calc R U . . .
C47 C -0.2623(4) 0.4302(2) 0.5601(3) 0.0386(9) Uani 1 1 d . . . . .
H47 H -0.312079 0.400739 0.510569 0.046 Uiso 1 1 calc R U . . .
C41 C 0.1314(4) 0.4777(3) 0.9494(3) 0.0431(10) Uani 1 1 d . . . . .
H41 H 0.112654 0.437729 0.983046 0.052 Uiso 1 1 calc R U . . .
C21 C 0.5077(4) 0.1635(2) 0.8857(3) 0.0411(10) Uani 1 1 d . . . . .
H21 H 0.536394 0.125287 0.931977 0.049 Uiso 1 1 calc R U . . .
C63 C 0.0866(4) 0.2159(2) 0.7710(4) 0.0431(10) Uani 1 1 d . . . . .
H63A H 0.156351 0.207567 0.826350 0.052 Uiso 1 1 calc R U . . .
H63B H 0.046235 0.169818 0.754434 0.052 Uiso 1 1 calc R U . . .
C26 C 0.5764(4) 0.4943(3) 0.9663(3) 0.0436(10) Uani 1 1 d . . . . .
H26 H 0.645488 0.517394 0.991664 0.052 Uiso 1 1 calc R U . . .
C50 C -0.1466(4) 0.5830(2) 0.4001(3) 0.0357(8) Uani 1 1 d . . . . .
H50 H -0.145634 0.612377 0.456363 0.043 Uiso 1 1 calc R U . . .
C60 C 0.2272(3) 0.6669(2) 0.4820(3) 0.0356(8) Uani 1 1 d . . . . .
H60 H 0.239303 0.683575 0.549381 0.043 Uiso 1 1 calc R U . . .
C19 C 0.5119(4) 0.2362(2) 0.7434(3) 0.0364(9) Uani 1 1 d . . . . .
H19 H 0.543422 0.246397 0.691916 0.044 Uiso 1 1 calc R U . . .
C51 C -0.2339(4) 0.5886(2) 0.3098(3) 0.0408(9) Uani 1 1 d . . . . .
H51 H -0.292348 0.620743 0.305411 0.049 Uiso 1 1 calc R U . . .
C54 C -0.0664(4) 0.4917(2) 0.3259(3) 0.0407(9) Uani 1 1 d . . . . .
H54 H -0.010748 0.457026 0.331359 0.049 Uiso 1 1 calc R U . . .
C27 C 0.5143(4) 0.4825(3) 1.0293(3) 0.0431(10) Uani 1 1 d . . . . .
H27 H 0.540842 0.497347 1.098335 0.052 Uiso 1 1 calc R U . . .
C68 C 0.0923(4) 0.2899(2) 0.3475(3) 0.0422(10) Uani 1 1 d . . . . .
H68A H 0.171587 0.281394 0.362406 0.051 Uiso 1 1 calc R U . . .
H68B H 0.066214 0.322119 0.287812 0.051 Uiso 1 1 calc R U . . .
C25 C 0.5366(4) 0.4720(2) 0.8654(3) 0.0375(9) Uani 1 1 d . . . . .
H25 H 0.579352 0.480422 0.822230 0.045 Uiso 1 1 calc R U . . .
C24 C 0.4356(3) 0.4377(2) 0.8259(3) 0.0309(8) Uani 1 1 d . . . . .
C5 C 0.3982(3) 0.4151(2) 0.7180(2) 0.0289(7) Uani 1 1 d . . . . .
C58 C 0.2407(4) 0.6872(3) 0.3155(3) 0.0433(10) Uani 1 1 d . . . . .
H58 H 0.260987 0.716732 0.268701 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3797(3) 0.4180(2) 0.5479(3) 0.0313(8) Uani 1 1 d . . . . .
C4 C 0.3903(3) 0.3423(2) 0.6822(3) 0.0307(8) Uani 1 1 d . . . . .
C1 C 0.3913(3) 0.4613(2) 0.6350(3) 0.0309(8) Uani 1 1 d . . . . .
C32 C 0.1926(3) 0.5575(2) 0.6347(3) 0.0303(8) Uani 1 1 d . . . . .
C48 C -0.1643(3) 0.4495(2) 0.5481(3) 0.0349(8) Uani 1 1 d . . . . .
H48 H -0.146758 0.431444 0.491354 0.042 Uiso 1 1 calc R U . . .
C35 C 0.0302(3) 0.5314(2) 0.5079(3) 0.0319(8) Uani 1 1 d . . . . .
C59 C 0.2594(4) 0.7096(2) 0.4150(3) 0.0413(9) Uani 1 1 d . . . . .
H59 H 0.294466 0.754306 0.437264 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4201(4) 0.2040(2) 0.8928(3) 0.0399(9) Uani 1 1 d . . . . .
H22 H 0.387430 0.192625 0.943114 0.048 Uiso 1 1 calc R U . . .
C15 C 0.3940(4) 0.1543(2) 0.4052(3) 0.0382(9) Uani 1 1 d . . . . .
H15 H 0.397697 0.112403 0.367386 0.046 Uiso 1 1 calc R U . . .
C34 C 0.0151(3) 0.5159(2) 0.6035(3) 0.0317(8) Uani 1 1 d . . . . .
C23 C 0.3798(4) 0.2611(2) 0.8266(3) 0.0364(9) Uani 1 1 d . . . . .
H23 H 0.320606 0.288736 0.833218 0.044 Uiso 1 1 calc R U . . .
C57 C 0.1922(4) 0.6212(3) 0.2862(3) 0.0448(10) Uani 1 1 d . . . . .
H57 H 0.179395 0.605249 0.218375 0.054 Uiso 1 1 calc R U . . .
C36 C 0.1388(3) 0.5589(2) 0.5263(3) 0.0303(8) Uani 1 1 d . . . . .
O4 O 0.2160(4) 0.0950(4) 1.0541(5) 0.1022(19) Uani 1 1 d . . . . .
C20 C 0.5531(4) 0.1797(2) 0.8101(3) 0.0391(9) Uani 1 1 d . . . . .
H20 H 0.612385 0.151908 0.804038 0.047 Uiso 1 1 calc R U . . .
C66 C -0.0563(4) 0.2264(2) 0.3808(3) 0.0406(9) Uani 1 1 d . . . . .
H66A H -0.130783 0.217958 0.332865 0.049 Uiso 1 1 calc R U . . .
H66B H -0.042181 0.192134 0.438089 0.049 Uiso 1 1 calc R U . . .
C61 C -0.0217(3) 0.3204(2) 0.7070(3) 0.0384(9) Uani 1 1 d . . . . .
H61A H -0.085853 0.298685 0.655393 0.046 Uiso 1 1 calc R U . . .
H61B H -0.041245 0.369167 0.723899 0.046 Uiso 1 1 calc R U . . .
C53 C -0.1519(4) 0.4981(3) 0.2346(3) 0.0477(11) Uani 1 1 d . . . . .
H53 H -0.153241 0.469064 0.177970 0.057 Uiso 1 1 calc R U . . .
C67 C 0.0297(4) 0.2189(3) 0.3272(4) 0.0467(11) Uani 1 1 d . . . . .
H67A H 0.079291 0.178020 0.355404 0.056 Uiso 1 1 calc R U . . .
H67B H -0.005488 0.211292 0.253281 0.056 Uiso 1 1 calc R U . . .
C55 C 0.1768(3) 0.5995(2) 0.4530(3) 0.0327(8) Uani 1 1 d . . . . .
C64 C 0.1071(4) 0.2477(2) 0.6770(3) 0.0405(10) Uani 1 1 d . . . . .
H64A H 0.185625 0.244441 0.683710 0.049 Uiso 1 1 calc R U . . .
H64B H 0.064297 0.221350 0.614976 0.049 Uiso 1 1 calc R U . . .
C56 C 0.1618(4) 0.5780(2) 0.3523(3) 0.0389(9) Uani 1 1 d . . . . .
H56 H 0.129919 0.532444 0.329624 0.047 Uiso 1 1 calc R U . . .
C52 C -0.2355(4) 0.5475(3) 0.2270(3) 0.0458(11) Uani 1 1 d . . . . .
H52 H -0.293422 0.552821 0.164627 0.055 Uiso 1 1 calc R U . . .
C69 C -0.3380(5) 0.3218(3) 0.2865(5) 0.0657(15) Uani 1 1 d . . . . .
H69A H -0.284520 0.356390 0.275732 0.079 Uiso 1 1 calc R U . . .
H69B H -0.325947 0.317828 0.360344 0.079 Uiso 1 1 calc R U . . .
C70 C -0.4526(6) 0.3458(4) 0.2313(5) 0.0791(19) Uani 1 1 d . . . . .
H70A H -0.498737 0.341730 0.275756 0.095 Uiso 1 1 calc R U . . .
H70B H -0.453402 0.396443 0.208987 0.095 Uiso 1 1 calc R U . . .
C72 C -0.4241(6) 0.2375(4) 0.1615(5) 0.0736(17) Uani 1 1 d . . . . .
H72A H -0.404952 0.226274 0.099689 0.088 Uiso 1 1 calc R U . . .
H72B H -0.462203 0.195473 0.178041 0.088 Uiso 1 1 calc R U . . .
C73 C 0.2682(7) 0.1565(6) 1.1093(7) 0.101(3) Uani 1 1 d . . . . .
H73A H 0.294212 0.188796 1.065312 0.121 Uiso 1 1 calc R U . . .
H73B H 0.331588 0.142066 1.168250 0.121 Uiso 1 1 calc R U . . .
C71 C -0.4921(7) 0.2986(4) 0.1448(7) 0.109(3) Uani 1 1 d . . . . .
H71A H -0.568294 0.284006 0.135827 0.130 Uiso 1 1 calc R U . . .
H71B H -0.490959 0.323837 0.082398 0.130 Uiso 1 1 calc R U . . .
C75 C 0.0788(6) 0.1748(4) 1.0606(5) 0.0767(18) Uani 1 1 d . . . . .
H75A H 0.017358 0.169316 1.087955 0.092 Uiso 1 1 calc R U . . .
H75B H 0.059949 0.212320 1.007308 0.092 Uiso 1 1 calc R U . . .
C74 C 0.1834(8) 0.1934(5) 1.1443(7) 0.100(3) Uani 1 1 d . . . . .
H74A H 0.195358 0.246076 1.149594 0.120 Uiso 1 1 calc R U . . .
H74B H 0.183011 0.174508 1.210736 0.120 Uiso 1 1 calc R U . . .
C76 C 0.1037(5) 0.1054(4) 1.0197(5) 0.0741(17) Uani 1 1 d . . . . .
H76A H 0.066978 0.065396 1.042966 0.089 Uiso 1 1 calc R U . . .
H76B H 0.076495 0.106358 0.944495 0.089 Uiso 1 1 calc R U . . .
O5 O -0.1034(7) 0.3432(4) 1.1141(7) 0.137(2) Uani 1 1 d D U . . .
C77 C -0.0672(6) 0.3747(4) 1.0492(5) 0.0805(18) Uani 1 1 d D U . . .
H77A H -0.010242 0.343846 1.036886 0.097 Uiso 1 1 calc R U . . .
H77B H -0.031771 0.420337 1.079210 0.097 Uiso 1 1 calc R U . . .
C78 C -0.1486(6) 0.3902(4) 0.9534(5) 0.082(2) Uani 1 1 d D U . . .
H78A H -0.116577 0.393685 0.897694 0.098 Uiso 1 1 calc R U . . .
H78B H -0.189233 0.434921 0.956032 0.098 Uiso 1 1 calc R U . . .
C79 C -0.2202(8) 0.3233(6) 0.9431(8) 0.150(5) Uani 1 1 d D U . . .
H79A H -0.190139 0.281033 0.917939 0.180 Uiso 1 1 calc R U . . .
H79B H -0.296835 0.331825 0.900070 0.180 Uiso 1 1 calc R U . . .
C80 C -0.2077(10) 0.3171(5) 1.0601(9) 0.142(4) Uani 1 1 d D U . . .
H80A H -0.264606 0.346019 1.075787 0.170 Uiso 1 1 calc R U . . .
H80B H -0.215112 0.266391 1.078581 0.170 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'
H H 0.0000 0.0000 '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'
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
O1 Sr1 O2 78.26(9) . . ?
O1 Sr1 C33 91.85(11) . . ?
O1 Sr1 C3 111.45(10) . . ?
O1 Sr1 C5 105.97(10) . . ?
O1 Sr1 C2 139.21(11) . . ?
O1 Sr1 C4 94.34(10) . . ?
O1 Sr1 C1 134.36(11) . . ?
O1 Sr1 C32 119.63(11) . . ?
O1 Sr1 C35 107.34(11) . . ?
O1 Sr1 C34 84.65(11) . . ?
O1 Sr1 C36 131.59(11) . . ?
O2 Sr1 C33 136.52(11) . . ?
O2 Sr1 C3 87.71(10) . . ?
O2 Sr1 C5 133.04(10) . . ?
O2 Sr1 C2 99.58(10) . . ?
O2 Sr1 C4 106.07(10) . . ?
O2 Sr1 C1 128.23(11) . . ?
O2 Sr1 C32 140.88(10) . . ?
O2 Sr1 C35 95.84(10) . . ?
O2 Sr1 C34 107.94(10) . . ?
O2 Sr1 C36 112.62(10) . . ?
C33 Sr1 C3 134.42(11) . . ?
C33 Sr1 C5 90.44(11) . . ?
C33 Sr1 C4 116.92(11) . . ?
C33 Sr1 C35 46.61(10) . . ?
C33 Sr1 C34 28.58(11) . . ?
C33 Sr1 C36 46.74(11) . . ?
C3 Sr1 C4 27.92(10) . . ?
C3 Sr1 C34 159.91(11) . . ?
C5 Sr1 C3 46.49(11) . . ?
C5 Sr1 C4 28.23(11) . . ?
C5 Sr1 C35 125.12(11) . . ?
C5 Sr1 C34 119.01(11) . . ?
C5 Sr1 C36 99.13(12) . . ?
C2 Sr1 C33 114.14(12) . . ?
C2 Sr1 C3 28.53(11) . . ?
C2 Sr1 C5 46.75(10) . . ?
C2 Sr1 C4 46.51(11) . . ?
C2 Sr1 C35 113.37(11) . . ?
C2 Sr1 C34 132.77(11) . . ?
C2 Sr1 C36 87.33(11) . . ?
C1 Sr1 C33 88.57(12) . . ?
C1 Sr1 C3 46.96(11) . . ?
C1 Sr1 C5 28.40(11) . . ?
C1 Sr1 C2 28.65(11) . . ?
C1 Sr1 C4 46.68(11) . . ?
C1 Sr1 C32 66.15(11) . . ?
C1 Sr1 C35 105.70(11) . . ?
C1 Sr1 C34 113.20(11) . . ?
C1 Sr1 C36 77.29(11) . . ?
C32 Sr1 C33 28.22(12) . . ?
C32 Sr1 C3 112.84(11) . . ?
C32 Sr1 C5 78.60(11) . . ?
C32 Sr1 C2 87.85(12) . . ?
C32 Sr1 C4 106.66(11) . . ?
C32 Sr1 C35 47.09(11) . . ?
C32 Sr1 C34 47.12(11) . . ?
C32 Sr1 C36 28.83(11) . . ?
C35 Sr1 C3 140.93(11) . . ?
C35 Sr1 C4 151.93(11) . . ?
C35 Sr1 C34 28.28(11) . . ?
C34 Sr1 C4 144.98(11) . . ?
C36 Sr1 C3 115.86(11) . . ?
C36 Sr1 C4 123.85(11) . . ?
C36 Sr1 C35 28.47(11) . . ?
C36 Sr1 C34 46.95(11) . . ?
C61 O1 Sr1 141.2(2) . . ?
C64 O1 Sr1 114.7(2) . . ?
C64 O1 C61 103.4(3) . . ?
C65 O2 Sr1 119.3(2) . . ?
C65 O2 C68 103.6(3) . . ?
C68 O2 Sr1 136.4(2) . . ?
C12 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C12 121.6(4) . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.0(4) . . ?
C46 C45 H45 119.5 . . ?
C17 C12 C3 121.3(4) . . ?
C13 C12 C17 116.9(4) . . ?
C13 C12 C3 121.7(4) . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C1 C30 H30A 108.7 . . ?
C1 C30 H30B 108.7 . . ?
C1 C30 C31 114.4(3) . . ?
C50 C49 C35 118.8(4) . . ?
C54 C49 C50 117.6(4) . . ?
C54 C49 C35 123.7(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C39 C38 C37 120.7(4) . . ?
C37 C33 Sr1 119.7(3) . . ?
C32 C33 Sr1 74.9(2) . . ?
C32 C33 C37 123.3(4) . . ?
C32 C33 C34 109.4(3) . . ?
C34 C33 Sr1 77.5(2) . . ?
C34 C33 C37 126.9(4) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 C10 121.5(4) . . ?
C6 C11 H11 119.3 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(4) . . ?
C69 O3 C72 109.5(5) . . ?
C37 C42 H42 119.4 . . ?
C37 C42 C41 121.3(4) . . ?
C41 C42 H42 119.4 . . ?
C38 C37 C33 119.4(4) . . ?
C42 C37 C38 117.7(4) . . ?
C42 C37 C33 122.9(4) . . ?
C45 C44 H44 119.3 . . ?
C45 C44 C43 121.4(4) . . ?
C43 C44 H44 119.3 . . ?
C30 C31 H31A 108.5 . . ?
C30 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 C30 115.1(3) . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C45 C46 H46 120.8 . . ?
C45 C46 C47 118.4(4) . . ?
C47 C46 H46 120.8 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(4) . . ?
C15 C14 H14 119.5 . . ?
H62A C62 H62B 109.1 . . ?
C63 C62 H62A 111.2 . . ?
C63 C62 H62B 111.2 . . ?
C61 C62 H62A 111.2 . . ?
C61 C62 H62B 111.2 . . ?
C61 C62 C63 103.0(3) . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.5(4) . . ?
C7 C8 H8 119.8 . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 120.5(4) . . ?
C15 C16 H16 119.7 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 H9 120.3 . . ?
C44 C43 C48 116.5(4) . . ?
C44 C43 C34 121.8(4) . . ?
C48 C43 C34 121.7(4) . . ?
C12 C3 Sr1 122.3(3) . . ?
C2 C3 Sr1 73.6(2) . . ?
C2 C3 C12 127.3(3) . . ?
C4 C3 Sr1 77.1(2) . . ?
C4 C3 C12 124.4(3) . . ?
C4 C3 C2 107.8(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C19 C18 C4 119.1(4) . . ?
C19 C18 C23 117.3(4) . . ?
C23 C18 C4 123.5(4) . . ?
C11 C6 C7 117.2(4) . . ?
C11 C6 C2 122.9(4) . . ?
C7 C6 C2 119.8(4) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C24 120.8(4) . . ?
C24 C29 H29 119.6 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C41 C40 C39 119.6(4) . . ?
C8 C7 C6 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.7 . . ?
O2 C65 H65A 110.7 . . ?
O2 C65 H65B 110.7 . . ?
O2 C65 C66 105.2(4) . . ?
H65A C65 H65B 108.8 . . ?
C66 C65 H65A 110.7 . . ?
C66 C65 H65B 110.7 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.6(4) . . ?
C48 C47 H47 119.7 . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.2(4) . . ?
C40 C41 H41 119.9 . . ?
C22 C21 H21 120.4 . . ?
C22 C21 C20 119.2(4) . . ?
C20 C21 H21 120.4 . . ?
C62 C63 H63A 111.0 . . ?
C62 C63 H63B 111.0 . . ?
H63A C63 H63B 109.0 . . ?
C64 C63 C62 103.9(4) . . ?
C64 C63 H63A 111.0 . . ?
C64 C63 H63B 111.0 . . ?
C27 C26 H26 120.3 . . ?
C27 C26 C25 119.3(4) . . ?
C25 C26 H26 120.3 . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.2(4) . . ?
C51 C50 H50 119.4 . . ?
C59 C60 H60 119.1 . . ?
C59 C60 C55 121.8(4) . . ?
C55 C60 H60 119.1 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.6(4) . . ?
C20 C19 H19 119.2 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.1(4) . . ?
C52 C51 H51 119.9 . . ?
C49 C54 H54 119.2 . . ?
C53 C54 C49 121.6(4) . . ?
C53 C54 H54 119.2 . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
O2 C68 H68A 110.6 . . ?
O2 C68 H68B 110.6 . . ?
O2 C68 C67 105.6(3) . . ?
H68A C68 H68B 108.8 . . ?
C67 C68 H68A 110.6 . . ?
C67 C68 H68B 110.6 . . ?
C26 C25 H25 119.1 . . ?
C26 C25 C24 121.7(4) . . ?
C24 C25 H25 119.1 . . ?
C29 C24 C5 123.4(4) . . ?
C25 C24 C29 117.5(4) . . ?
C25 C24 C5 119.1(4) . . ?
C24 C5 Sr1 126.6(2) . . ?
C4 C5 Sr1 77.7(2) . . ?
C4 C5 C24 125.7(3) . . ?
C1 C5 Sr1 73.7(2) . . ?
C1 C5 C24 124.5(4) . . ?
C1 C5 C4 108.1(3) . . ?
C59 C58 H58 120.8 . . ?
C57 C58 H58 120.8 . . ?
C57 C58 C59 118.5(4) . . ?
C3 C2 Sr1 77.9(2) . . ?
C3 C2 C6 126.4(4) . . ?
C6 C2 Sr1 116.5(2) . . ?
C1 C2 Sr1 75.0(2) . . ?
C1 C2 C3 108.1(3) . . ?
C1 C2 C6 125.4(4) . . ?
C3 C4 Sr1 75.0(2) . . ?
C3 C4 C18 125.7(3) . . ?
C3 C4 C5 107.8(3) . . ?
C18 C4 Sr1 131.6(3) . . ?
C5 C4 Sr1 74.1(2) . . ?
C5 C4 C18 123.8(3) . . ?
C30 C1 Sr1 111.0(2) . . ?
C5 C1 Sr1 77.9(2) . . ?
C5 C1 C30 124.4(4) . . ?
C5 C1 C2 108.2(3) . . ?
C2 C1 Sr1 76.4(2) . . ?
C2 C1 C30 127.4(4) . . ?
C33 C32 Sr1 76.9(2) . . ?
C33 C32 C31 125.8(3) . . ?
C33 C32 C36 108.2(3) . . ?
C31 C32 Sr1 109.4(2) . . ?
C36 C32 Sr1 77.5(2) . . ?
C36 C32 C31 125.9(4) . . ?
C43 C48 H48 119.0 . . ?
C47 C48 C43 122.1(4) . . ?
C47 C48 H48 119.0 . . ?
C49 C35 Sr1 125.7(3) . . ?
C34 C35 Sr1 76.5(2) . . ?
C34 C35 C49 123.9(4) . . ?
C34 C35 C36 108.9(3) . . ?
C36 C35 Sr1 75.6(2) . . ?
C36 C35 C49 125.6(4) . . ?
C60 C59 C58 120.3(4) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C14 C15 C16 118.6(4) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C33 C34 Sr1 74.0(2) . . ?
C33 C34 C43 127.9(3) . . ?
C43 C34 Sr1 121.5(2) . . ?
C35 C34 Sr1 75.2(2) . . ?
C35 C34 C33 106.5(3) . . ?
C35 C34 C43 125.3(3) . . ?
C18 C23 H23 119.3 . . ?
C22 C23 C18 121.3(4) . . ?
C22 C23 H23 119.3 . . ?
C58 C57 H57 119.2 . . ?
C56 C57 C58 121.7(4) . . ?
C56 C57 H57 119.2 . . ?
C32 C36 Sr1 73.7(2) . . ?
C32 C36 C55 125.2(4) . . ?
C35 C36 Sr1 76.0(2) . . ?
C35 C36 C32 107.0(3) . . ?
C35 C36 C55 125.7(3) . . ?
C55 C36 Sr1 128.9(3) . . ?
C76 O4 C73 109.6(6) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C65 C66 H66A 111.0 . . ?
C65 C66 H66B 111.0 . . ?
C65 C66 C67 103.6(4) . . ?
H66A C66 H66B 109.0 . . ?
C67 C66 H66A 111.0 . . ?
C67 C66 H66B 111.0 . . ?
O1 C61 C62 103.1(3) . . ?
O1 C61 H61A 111.1 . . ?
O1 C61 H61B 111.1 . . ?
C62 C61 H61A 111.1 . . ?
C62 C61 H61B 111.1 . . ?
H61A C61 H61B 109.1 . . ?
C54 C53 H53 120.3 . . ?
C54 C53 C52 119.5(4) . . ?
C52 C53 H53 120.3 . . ?
C68 C67 C66 104.9(4) . . ?
C68 C67 H67A 110.8 . . ?
C68 C67 H67B 110.8 . . ?
C66 C67 H67A 110.8 . . ?
C66 C67 H67B 110.8 . . ?
H67A C67 H67B 108.9 . . ?
C60 C55 C36 118.9(4) . . ?
C56 C55 C60 116.0(4) . . ?
C56 C55 C36 124.9(4) . . ?
O1 C64 C63 106.3(3) . . ?
O1 C64 H64A 110.5 . . ?
O1 C64 H64B 110.5 . . ?
C63 C64 H64A 110.5 . . ?
C63 C64 H64B 110.5 . . ?
H64A C64 H64B 108.7 . . ?
C57 C56 C55 121.6(4) . . ?
C57 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C51 C52 C53 120.0(4) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
O3 C69 H69A 110.6 . . ?
O3 C69 H69B 110.6 . . ?
O3 C69 C70 105.7(5) . . ?
H69A C69 H69B 108.7 . . ?
C70 C69 H69A 110.6 . . ?
C70 C69 H69B 110.6 . . ?
C69 C70 H70A 110.6 . . ?
C69 C70 H70B 110.6 . . ?
H70A C70 H70B 108.7 . . ?
C71 C70 C69 105.7(6) . . ?
C71 C70 H70A 110.6 . . ?
C71 C70 H70B 110.6 . . ?
O3 C72 H72A 110.2 . . ?
O3 C72 H72B 110.2 . . ?
H72A C72 H72B 108.5 . . ?
C71 C72 O3 107.7(6) . . ?
C71 C72 H72A 110.2 . . ?
C71 C72 H72B 110.2 . . ?
O4 C73 H73A 110.6 . . ?
O4 C73 H73B 110.6 . . ?
O4 C73 C74 105.9(7) . . ?
H73A C73 H73B 108.7 . . ?
C74 C73 H73A 110.6 . . ?
C74 C73 H73B 110.6 . . ?
C70 C71 H71A 110.0 . . ?
C70 C71 H71B 110.0 . . ?
C72 C71 C70 108.6(6) . . ?
C72 C71 H71A 110.0 . . ?
C72 C71 H71B 110.0 . . ?
H71A C71 H71B 108.3 . . ?
H75A C75 H75B 109.0 . . ?
C74 C75 H75A 110.9 . . ?
C74 C75 H75B 110.9 . . ?
C76 C75 H75A 110.9 . . ?
C76 C75 H75B 110.9 . . ?
C76 C75 C74 104.1(6) . . ?
C73 C74 C75 102.2(7) . . ?
C73 C74 H74A 111.3 . . ?
C73 C74 H74B 111.3 . . ?
C75 C74 H74A 111.3 . . ?
C75 C74 H74B 111.3 . . ?
H74A C74 H74B 109.2 . . ?
O4 C76 C75 108.7(6) . . ?
O4 C76 H76A 110.0 . . ?
O4 C76 H76B 110.0 . . ?
C75 C76 H76A 110.0 . . ?
C75 C76 H76B 110.0 . . ?
H76A C76 H76B 108.3 . . ?
C77 O5 C80 106.7(8) . . ?
O5 C77 H77A 108.6 . . ?
O5 C77 H77B 108.6 . . ?
O5 C77 C78 114.8(8) . . ?
H77A C77 H77B 107.5 . . ?
C78 C77 H77A 108.6 . . ?
C78 C77 H77B 108.6 . . ?
C77 C78 H78A 111.9 . . ?
C77 C78 H78B 111.9 . . ?
C77 C78 C79 99.4(7) . . ?
H78A C78 H78B 109.6 . . ?
C79 C78 H78A 111.9 . . ?
C79 C78 H78B 111.9 . . ?
C78 C79 H79A 112.5 . . ?
C78 C79 H79B 112.5 . . ?
C78 C79 C80 96.0(6) . . ?
H79A C79 H79B 110.1 . . ?
C80 C79 H79A 112.5 . . ?
C80 C79 H79B 112.5 . . ?
O5 C80 C79 106.7(7) . . ?
O5 C80 H80A 110.4 . . ?
O5 C80 H80B 110.4 . . ?
C79 C80 H80A 110.4 . . ?
C79 C80 H80B 110.4 . . ?
H80A C80 H80B 108.6 . . ?
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 O1 2.585(3) . ?
Sr1 O2 2.607(3) . ?
Sr1 C33 2.896(4) . ?
Sr1 C3 2.935(4) . ?
Sr1 C5 2.915(4) . ?
Sr1 C2 2.880(4) . ?
Sr1 C4 2.962(4) . ?
Sr1 C1 2.862(4) . ?
Sr1 C32 2.870(4) . ?
Sr1 C35 2.924(4) . ?
Sr1 C34 2.942(4) . ?
Sr1 C36 2.919(4) . ?
O1 C61 1.456(5) . ?
O1 C64 1.456(5) . ?
O2 C65 1.449(6) . ?
O2 C68 1.456(5) . ?
C17 H17 0.9500 . ?
C17 C12 1.411(6) . ?
C17 C16 1.382(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.385(6) . ?
C45 C46 1.391(6) . ?
C12 C3 1.472(5) . ?
C12 C13 1.402(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.540(6) . ?
C30 C1 1.521(5) . ?
C49 C50 1.399(6) . ?
C49 C54 1.396(6) . ?
C49 C35 1.487(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(6) . ?
C10 C9 1.386(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.403(6) . ?
C38 C39 1.394(6) . ?
C33 C37 1.495(5) . ?
C33 C32 1.406(6) . ?
C33 C34 1.441(6) . ?
C11 H11 0.9500 . ?
C11 C6 1.394(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(6) . ?
C28 C27 1.380(7) . ?
O3 C69 1.425(7) . ?
O3 C72 1.437(7) . ?
C42 H42 0.9500 . ?
C42 C37 1.394(6) . ?
C42 C41 1.395(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.404(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.513(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.385(6) . ?
C14 C15 1.390(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.537(7) . ?
C62 C61 1.519(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(6) . ?
C8 C7 1.387(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.393(6) . ?
C9 H9 0.9500 . ?
C43 C48 1.409(6) . ?
C43 C34 1.474(6) . ?
C3 C2 1.434(5) . ?
C3 C4 1.423(5) . ?
C13 H13 0.9500 . ?
C18 C19 1.401(6) . ?
C18 C4 1.490(5) . ?
C18 C23 1.404(6) . ?
C6 C7 1.412(6) . ?
C6 C2 1.481(5) . ?
C29 H29 0.9500 . ?
C29 C24 1.403(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.382(7) . ?
C40 C41 1.380(7) . ?
C7 H7 0.9500 . ?
C39 H39 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.523(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(6) . ?
C41 H41 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.390(7) . ?
C21 C20 1.391(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.533(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(7) . ?
C26 C25 1.392(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.395(6) . ?
C60 H60 0.9500 . ?
C60 C59 1.386(6) . ?
C60 C55 1.410(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(7) . ?
C54 H54 0.9500 . ?
C54 C53 1.392(6) . ?
C27 H27 0.9500 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C67 1.524(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.396(6) . ?
C24 C5 1.481(5) . ?
C5 C4 1.434(6) . ?
C5 C1 1.418(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.389(7) . ?
C58 C57 1.379(7) . ?
C2 C1 1.420(6) . ?
C32 C36 1.442(5) . ?
C48 H48 0.9500 . ?
C35 C34 1.433(5) . ?
C35 C36 1.437(6) . ?
C59 H59 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.390(6) . ?
C15 H15 0.9500 . ?
C23 H23 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.369(6) . ?
C36 C55 1.473(6) . ?
O4 C73 1.420(10) . ?
O4 C76 1.387(8) . ?
C20 H20 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.531(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C53 H53 0.9500 . ?
C53 C52 1.396(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C55 C56 1.408(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C56 H56 0.9500 . ?
C52 H52 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.499(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.442(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C71 1.408(11) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.501(12) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C74 1.511(12) . ?
C75 C76 1.486(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
O5 C77 1.284(9) . ?
O5 C80 1.400(12) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.436(9) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.530(11) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.586(12) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sr1 O1 C61 C62 -145.5(3) . . . . ?
Sr1 O1 C64 C63 152.3(3) . . . . ?
Sr1 O2 C65 C66 -146.0(3) . . . . ?
Sr1 O2 C68 C67 151.8(3) . . . . ?
Sr1 C33 C37 C38 137.3(3) . . . . ?
Sr1 C33 C37 C42 -44.8(5) . . . . ?
Sr1 C33 C32 C31 -104.6(4) . . . . ?
Sr1 C33 C32 C36 71.9(3) . . . . ?
Sr1 C33 C34 C43 117.8(4) . . . . ?
Sr1 C33 C34 C35 -68.8(3) . . . . ?
Sr1 C3 C2 C6 -114.1(4) . . . . ?
Sr1 C3 C2 C1 69.6(3) . . . . ?
Sr1 C3 C4 C18 130.9(4) . . . . ?
Sr1 C3 C4 C5 -67.4(3) . . . . ?
Sr1 C5 C4 C3 68.0(3) . . . . ?
Sr1 C5 C4 C18 -129.8(4) . . . . ?
Sr1 C5 C1 C30 107.3(4) . . . . ?
Sr1 C5 C1 C2 -71.1(3) . . . . ?
Sr1 C2 C1 C30 -106.2(4) . . . . ?
Sr1 C2 C1 C5 72.1(3) . . . . ?
Sr1 C32 C36 C35 69.3(3) . . . . ?
Sr1 C32 C36 C55 -126.4(4) . . . . ?
Sr1 C35 C34 C33 67.9(3) . . . . ?
Sr1 C35 C34 C43 -118.4(4) . . . . ?
Sr1 C35 C36 C32 -67.7(2) . . . . ?
Sr1 C35 C36 C55 128.1(4) . . . . ?
Sr1 C36 C55 C60 -132.6(3) . . . . ?
Sr1 C36 C55 C56 51.0(5) . . . . ?
O2 C65 C66 C67 -28.7(4) . . . . ?
O2 C68 C67 C66 19.7(5) . . . . ?
C17 C12 C3 Sr1 -49.4(5) . . . . ?
C17 C12 C3 C2 -143.0(4) . . . . ?
C17 C12 C3 C4 47.0(6) . . . . ?
C17 C12 C13 C14 0.5(6) . . . . ?
C17 C16 C15 C14 1.0(6) . . . . ?
C45 C44 C43 C48 2.5(6) . . . . ?
C45 C44 C43 C34 -178.2(4) . . . . ?
C45 C46 C47 C48 2.4(6) . . . . ?
C12 C17 C16 C15 -0.1(6) . . . . ?
C12 C3 C2 Sr1 118.4(4) . . . . ?
C12 C3 C2 C6 4.3(6) . . . . ?
C12 C3 C2 C1 -172.0(4) . . . . ?
C12 C3 C4 Sr1 -120.5(4) . . . . ?
C12 C3 C4 C18 10.4(6) . . . . ?
C12 C3 C4 C5 172.2(4) . . . . ?
C30 C31 C32 Sr1 44.6(4) . . . . ?
C30 C31 C32 C33 132.1(4) . . . . ?
C30 C31 C32 C36 -43.7(5) . . . . ?
C49 C50 C51 C52 -1.4(7) . . . . ?
C49 C54 C53 C52 -1.8(7) . . . . ?
C49 C35 C34 Sr1 124.2(4) . . . . ?
C49 C35 C34 C33 -167.9(4) . . . . ?
C49 C35 C34 C43 5.8(6) . . . . ?
C49 C35 C36 Sr1 -123.8(4) . . . . ?
C49 C35 C36 C32 168.5(4) . . . . ?
C49 C35 C36 C55 4.3(6) . . . . ?
C10 C11 C6 C7 0.0(6) . . . . ?
C10 C11 C6 C2 -177.4(4) . . . . ?
C33 C32 C36 Sr1 -71.5(3) . . . . ?
C33 C32 C36 C35 -2.3(4) . . . . ?
C33 C32 C36 C55 162.1(4) . . . . ?
C11 C10 C9 C8 0.5(6) . . . . ?
C11 C6 C7 C8 -0.1(6) . . . . ?
C11 C6 C2 Sr1 -47.7(5) . . . . ?
C11 C6 C2 C3 46.7(6) . . . . ?
C11 C6 C2 C1 -137.6(4) . . . . ?
C28 C29 C24 C25 -1.0(6) . . . . ?
C28 C29 C24 C5 179.5(4) . . . . ?
O3 C69 C70 C71 -13.6(9) . . . . ?
O3 C72 C71 C70 -14.2(11) . . . . ?
C37 C38 C39 C40 -0.3(7) . . . . ?
C37 C33 C32 Sr1 115.9(4) . . . . ?
C37 C33 C32 C31 11.4(6) . . . . ?
C37 C33 C32 C36 -172.2(3) . . . . ?
C37 C33 C34 Sr1 -117.9(4) . . . . ?
C37 C33 C34 C43 -0.2(7) . . . . ?
C37 C33 C34 C35 173.3(4) . . . . ?
C37 C42 C41 C40 -1.2(7) . . . . ?
C44 C45 C46 C47 -0.2(6) . . . . ?
C44 C43 C48 C47 -0.2(6) . . . . ?
C44 C43 C34 Sr1 124.9(3) . . . . ?
C44 C43 C34 C33 31.1(6) . . . . ?
C44 C43 C34 C35 -141.2(4) . . . . ?
C31 C30 C1 Sr1 39.0(4) . . . . ?
C31 C30 C1 C5 -50.5(5) . . . . ?
C31 C30 C1 C2 127.6(4) . . . . ?
C31 C32 C36 Sr1 105.0(4) . . . . ?
C31 C32 C36 C35 174.2(4) . . . . ?
C31 C32 C36 C55 -21.5(6) . . . . ?
C46 C45 C44 C43 -2.4(6) . . . . ?
C46 C47 C48 C43 -2.3(6) . . . . ?
C62 C63 C64 O1 11.3(5) . . . . ?
C16 C17 C12 C3 -176.8(4) . . . . ?
C16 C17 C12 C13 -0.7(6) . . . . ?
C9 C10 C11 C6 -0.2(6) . . . . ?
C9 C8 C7 C6 0.3(6) . . . . ?
C3 C12 C13 C14 176.6(4) . . . . ?
C3 C2 C1 Sr1 -71.5(3) . . . . ?
C3 C2 C1 C30 -177.7(4) . . . . ?
C3 C2 C1 C5 0.6(4) . . . . ?
C13 C12 C3 Sr1 134.7(3) . . . . ?
C13 C12 C3 C2 41.1(6) . . . . ?
C13 C12 C3 C4 -128.9(4) . . . . ?
C13 C14 C15 C16 -1.1(6) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
C6 C2 C1 Sr1 112.1(4) . . . . ?
C6 C2 C1 C30 5.9(6) . . . . ?
C6 C2 C1 C5 -175.8(4) . . . . ?
C29 C28 C27 C26 -0.1(7) . . . . ?
C29 C24 C5 Sr1 30.8(5) . . . . ?
C29 C24 C5 C4 -71.1(5) . . . . ?
C29 C24 C5 C1 125.8(4) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C7 C6 C2 Sr1 134.9(3) . . . . ?
C7 C6 C2 C3 -130.7(4) . . . . ?
C7 C6 C2 C1 45.0(6) . . . . ?
C39 C38 C37 C33 177.6(4) . . . . ?
C39 C38 C37 C42 -0.4(6) . . . . ?
C39 C40 C41 C42 0.4(7) . . . . ?
C65 O2 C68 C67 -38.2(4) . . . . ?
C65 C66 C67 C68 5.3(5) . . . . ?
C41 C42 C37 C38 1.2(6) . . . . ?
C41 C42 C37 C33 -176.8(4) . . . . ?
C41 C40 C39 C38 0.4(7) . . . . ?
C21 C22 C23 C18 1.1(6) . . . . ?
C63 C62 C61 O1 -38.0(4) . . . . ?
C26 C25 C24 C29 0.8(6) . . . . ?
C26 C25 C24 C5 -179.7(4) . . . . ?
C50 C49 C54 C53 2.9(7) . . . . ?
C50 C49 C35 Sr1 154.9(3) . . . . ?
C50 C49 C35 C34 57.1(6) . . . . ?
C50 C49 C35 C36 -107.2(5) . . . . ?
C50 C51 C52 C53 2.6(7) . . . . ?
C60 C55 C56 C57 -1.5(6) . . . . ?
C19 C18 C4 Sr1 145.5(3) . . . . ?
C19 C18 C4 C3 43.3(6) . . . . ?
C19 C18 C4 C5 -115.7(4) . . . . ?
C19 C18 C23 C22 0.1(6) . . . . ?
C54 C49 C50 C51 -1.4(6) . . . . ?
C54 C49 C35 Sr1 -23.6(6) . . . . ?
C54 C49 C35 C34 -121.5(5) . . . . ?
C54 C49 C35 C36 74.3(6) . . . . ?
C54 C53 C52 C51 -1.1(7) . . . . ?
C27 C28 C29 C24 0.7(6) . . . . ?
C27 C26 C25 C24 -0.2(7) . . . . ?
C68 O2 C65 C66 41.8(4) . . . . ?
C25 C26 C27 C28 -0.2(7) . . . . ?
C25 C24 C5 Sr1 -148.6(3) . . . . ?
C25 C24 C5 C4 109.5(5) . . . . ?
C25 C24 C5 C1 -53.7(6) . . . . ?
C24 C5 C4 Sr1 126.5(4) . . . . ?
C24 C5 C4 C3 -165.5(4) . . . . ?
C24 C5 C4 C18 -3.3(6) . . . . ?
C24 C5 C1 Sr1 -123.5(4) . . . . ?
C24 C5 C1 C30 -16.3(6) . . . . ?
C24 C5 C1 C2 165.4(4) . . . . ?
C58 C57 C56 C55 1.3(7) . . . . ?
C2 C3 C4 Sr1 67.8(3) . . . . ?
C2 C3 C4 C18 -161.3(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C2 C6 C7 C8 177.5(4) . . . . ?
C4 C3 C2 Sr1 -70.2(3) . . . . ?
C4 C3 C2 C6 175.7(4) . . . . ?
C4 C3 C2 C1 -0.6(4) . . . . ?
C4 C18 C19 C20 175.0(4) . . . . ?
C4 C18 C23 C22 -175.5(4) . . . . ?
C4 C5 C1 Sr1 70.8(3) . . . . ?
C4 C5 C1 C30 178.1(4) . . . . ?
C4 C5 C1 C2 -0.3(4) . . . . ?
C1 C30 C31 C32 -59.8(4) . . . . ?
C1 C5 C4 Sr1 -68.1(3) . . . . ?
C1 C5 C4 C3 -0.1(4) . . . . ?
C1 C5 C4 C18 162.1(4) . . . . ?
C32 C33 C37 C38 46.4(6) . . . . ?
C32 C33 C37 C42 -135.7(4) . . . . ?
C32 C33 C34 Sr1 68.8(3) . . . . ?
C32 C33 C34 C43 -173.5(4) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C32 C36 C55 C60 -35.3(6) . . . . ?
C32 C36 C55 C56 148.2(4) . . . . ?
C48 C43 C34 Sr1 -55.8(4) . . . . ?
C48 C43 C34 C33 -149.6(4) . . . . ?
C48 C43 C34 C35 38.0(6) . . . . ?
C35 C49 C50 C51 -180.0(4) . . . . ?
C35 C49 C54 C53 -178.6(4) . . . . ?
C35 C36 C55 C60 126.1(4) . . . . ?
C35 C36 C55 C56 -50.3(6) . . . . ?
C59 C60 C55 C36 -176.4(4) . . . . ?
C59 C60 C55 C56 0.3(6) . . . . ?
C59 C58 C57 C56 0.4(7) . . . . ?
C22 C21 C20 C19 0.8(6) . . . . ?
C15 C14 C13 C12 0.4(6) . . . . ?
C34 C33 C37 C38 -126.0(4) . . . . ?
C34 C33 C37 C42 51.9(6) . . . . ?
C34 C33 C32 Sr1 -70.5(3) . . . . ?
C34 C33 C32 C31 -175.1(4) . . . . ?
C34 C33 C32 C36 1.4(4) . . . . ?
C34 C43 C48 C47 -179.5(4) . . . . ?
C34 C35 C36 Sr1 70.0(3) . . . . ?
C34 C35 C36 C32 2.3(4) . . . . ?
C34 C35 C36 C55 -161.9(4) . . . . ?
C23 C18 C19 C20 -0.8(6) . . . . ?
C23 C18 C4 Sr1 -39.0(5) . . . . ?
C23 C18 C4 C3 -141.2(4) . . . . ?
C23 C18 C4 C5 59.8(6) . . . . ?
C57 C58 C59 C60 -1.6(7) . . . . ?
C36 C35 C34 Sr1 -69.4(3) . . . . ?
C36 C35 C34 C33 -1.5(4) . . . . ?
C36 C35 C34 C43 172.2(4) . . . . ?
C36 C55 C56 C57 175.0(4) . . . . ?
O4 C73 C74 C75 -30.6(10) . . . . ?
C20 C21 C22 C23 -1.5(6) . . . . ?
C61 O1 C64 C63 -35.6(4) . . . . ?
C61 C62 C63 C64 16.0(4) . . . . ?
C55 C60 C59 C58 1.3(7) . . . . ?
C64 O1 C61 C62 46.0(4) . . . . ?
C69 O3 C72 C71 5.2(9) . . . . ?
C69 C70 C71 C72 17.2(11) . . . . ?
C72 O3 C69 C70 5.4(8) . . . . ?
C73 O4 C76 C75 -4.6(9) . . . . ?
C74 C75 C76 O4 -15.0(8) . . . . ?
C76 O4 C73 C74 22.6(10) . . . . ?
C76 C75 C74 C73 27.2(9) . . . . ?
O5 C77 C78 C79 -36.4(9) . . . . ?
C77 O5 C80 C79 12.3(10) . . . . ?
C77 C78 C79 C80 36.8(8) . . . . ?
C78 C79 C80 O5 -31.7(10) . . . . ?
C80 O5 C77 C78 15.4(10) . . . . ?
