#------------------------------------------------------------------------------
#$Date: 2024-10-06 08:00:21 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295094 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133684.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_7133684
loop_
_publ_author_name
'Kennedy, Dominic B.'
'Evans, Matthew J.'
'Jones, Dafydd D. L.'
'Parr, Joseph M.'
'Hill, Michael S.'
'Jones, Cameron'
_publ_section_title
;
 A series of neutral alkaline earth metal hydride complexes supported by a
 bulky, unsymmetrical β-diketiminate ligand,
 [{(<sup>Dip/TCHP</sup>Nacnac)M(μ-H)}₂] (M = Mg, Ca, Sr
 or Ba).
;
_journal_issue                   78
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10894
_journal_page_last               10897
_journal_paper_doi               10.1039/d4cc04286g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C100 H138 N4 Sr2'
_chemical_formula_weight         1571.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-21 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                106.13(3)
_cell_angle_beta                 102.37(3)
_cell_angle_gamma                112.91(3)
_cell_formula_units_Z            1
_cell_length_a                   12.450(3)
_cell_length_b                   14.510(3)
_cell_length_c                   14.600(3)
_cell_measurement_reflns_used    8883
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      1.559
_cell_volume                     2173.4(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  MX2
_diffrn_measurement_method       'Dectris Eiger 16M'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            55314
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.559
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  'Value not reported by XDS'
_exptl_absorpt_correction_T_min  'Value not reported by XDS'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       plate
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.009
_exptl_crystal_size_mid          0.006
_exptl_crystal_size_min          0.004
_exptl_transmission_factor_max   'Value not reported by XDS'
_exptl_transmission_factor_min   'Value not reported by XDS'
_refine_diff_density_max         1.683
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8883
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1217P)²+1.4844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7897
_reflns_number_total             8883
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04286g2.cif
_cod_data_source_block           cj1701
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7133684--7133690.cif.
;
_cod_original_cell_volume        2173.4(10)
_cod_database_code               7133684
_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_min   'Value not reported by XDS'
_shelx_estimated_absorpt_t_max   'Value not reported by XDS'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.63497(4) 0.10982(3) 0.61702(3) 0.05474(16) Uani 1 1 d . . . . .
N1 N 0.7630(3) 0.2954(2) 0.7628(2) 0.0435(6) Uani 1 1 d . . . . .
N2 N 0.5291(3) 0.2308(2) 0.6023(2) 0.0458(6) Uani 1 1 d . . . . .
C26 C 0.7587(3) 0.3879(3) 0.7964(2) 0.0435(7) Uani 1 1 d . . . . .
C2 C 0.8556(3) 0.2467(3) 0.8954(2) 0.0453(7) Uani 1 1 d . . . . .
C4 C 1.0463(3) 0.2335(3) 0.9037(3) 0.0478(7) Uani 1 1 d . . . . .
C1 C 0.8643(3) 0.2852(3) 0.8170(2) 0.0426(6) Uani 1 1 d . . . . .
C7 C 0.7481(3) 0.2350(3) 0.9334(3) 0.0474(7) Uani 1 1 d . . . . .
H7 H 0.721333 0.288019 0.919666 0.057 Uiso 1 1 calc R U . . .
C3 C 0.9464(3) 0.2210(3) 0.9362(3) 0.0478(7) Uani 1 1 d . . . . .
H3 H 0.939855 0.193863 0.988110 0.057 Uiso 1 1 calc R U . . .
C31 C 0.3041(3) 0.0966(3) 0.5135(3) 0.0507(8) Uani 1 1 d . . . . .
C6 C 0.9673(3) 0.3027(3) 0.7852(3) 0.0468(7) Uani 1 1 d . . . . .
C27 C 0.6597(3) 0.4021(3) 0.7480(3) 0.0484(7) Uani 1 1 d . . . . .
H27 H 0.665567 0.471364 0.780272 0.058 Uiso 1 1 calc R U . . .
C5 C 1.0550(3) 0.2757(3) 0.8291(3) 0.0489(7) Uani 1 1 d . . . . .
H5 H 1.123877 0.286468 0.807253 0.059 Uiso 1 1 calc R U . . .
C30 C 0.4214(3) 0.1619(3) 0.5113(3) 0.0475(7) Uani 1 1 d . . . . .
C25 C 0.8622(3) 0.4835(3) 0.8911(3) 0.0512(8) Uani 1 1 d . . . . .
H25A H 0.859621 0.466362 0.951181 0.077 Uiso 1 1 calc R U . . .
H25B H 0.850870 0.548127 0.899194 0.077 Uiso 1 1 calc R U . . .
H25C H 0.943242 0.498250 0.884347 0.077 Uiso 1 1 calc R U . . .
C28 C 0.5534(3) 0.3295(3) 0.6592(3) 0.0476(7) Uani 1 1 d . . . . .
C19 C 0.9828(4) 0.3547(3) 0.7078(3) 0.0529(8) Uani 1 1 d . . . . .
H19 H 0.932424 0.394153 0.709904 0.063 Uiso 1 1 calc R U . . .
C33 C 0.2205(3) 0.0071(3) 0.3277(3) 0.0507(8) Uani 1 1 d . . . . .
H33 H 0.152942 -0.045567 0.265527 0.061 Uiso 1 1 calc R U . . .
C13 C 1.1456(4) 0.2051(3) 0.9480(3) 0.0520(8) Uani 1 1 d . . . . .
H13 H 1.206661 0.222373 0.912584 0.062 Uiso 1 1 calc R U . . .
C8 C 0.6333(4) 0.1220(3) 0.8765(3) 0.0540(8) Uani 1 1 d . . . . .
H8A H 0.605763 0.104857 0.802197 0.065 Uiso 1 1 calc R U . . .
H8B H 0.656322 0.066714 0.887243 0.065 Uiso 1 1 calc R U . . .
C32 C 0.2049(3) 0.0180(3) 0.4211(3) 0.0519(8) Uani 1 1 d . . . . .
H32 H 0.126720 -0.027897 0.422453 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4630(4) 0.3741(3) 0.6327(3) 0.0598(9) Uani 1 1 d . . . . .
H29A H 0.399900 0.325389 0.563950 0.090 Uiso 1 1 calc R U . . .
H29B H 0.509839 0.447210 0.634732 0.090 Uiso 1 1 calc R U . . .
H29C H 0.421564 0.378124 0.682584 0.090 Uiso 1 1 calc R U . . .
C34 C 0.3355(4) 0.0737(3) 0.3259(3) 0.0524(8) Uani 1 1 d . . . . .
H34 H 0.345369 0.065840 0.261832 0.063 Uiso 1 1 calc R U . . .
C35 C 0.4361(4) 0.1513(3) 0.4153(3) 0.0554(8) Uani 1 1 d . . . . .
C12 C 0.7865(4) 0.2653(3) 1.0486(3) 0.0584(9) Uani 1 1 d . . . . .
H12A H 0.814568 0.214962 1.065552 0.070 Uiso 1 1 calc R U . . .
H12B H 0.857778 0.340337 1.085145 0.070 Uiso 1 1 calc R U . . .
C39 C 0.5598(4) 0.2273(3) 0.4118(3) 0.0607(9) Uani 1 1 d . . . . .
H39 H 0.629241 0.243163 0.473062 0.073 Uiso 1 1 calc R U . . .
C36 C 0.2792(4) 0.1129(4) 0.6135(3) 0.0626(10) Uani 1 1 d . . . . .
H36 H 0.359314 0.169504 0.671540 0.075 Uiso 1 1 calc R U . . .
C11 C 0.6790(4) 0.2594(4) 1.0850(3) 0.0626(10) Uani 1 1 d . . . . .
H11A H 0.706391 0.276456 1.159232 0.075 Uiso 1 1 calc R U . . .
H11B H 0.656064 0.314623 1.074017 0.075 Uiso 1 1 calc R U . . .
C10 C 0.5652(4) 0.1466(3) 1.0278(3) 0.0612(9) Uani 1 1 d . . . . .
H10A H 0.495289 0.146324 1.049904 0.073 Uiso 1 1 calc R U . . .
H10B H 0.585396 0.092274 1.044544 0.073 Uiso 1 1 calc R U . . .
C9 C 0.5252(4) 0.1150(4) 0.9125(3) 0.0614(9) Uani 1 1 d . . . . .
H9A H 0.495789 0.164440 0.894984 0.074 Uiso 1 1 calc R U . . .
H9B H 0.454640 0.039549 0.876620 0.074 Uiso 1 1 calc R U . . .
C42 C 0.1873(5) 0.2475(4) 0.3620(4) 0.0684(11) Uani 1 1 d . . . . .
H42 H 0.240946 0.223330 0.392026 0.082 Uiso 1 1 calc R U . . .
C43 C 0.0628(5) 0.1795(4) 0.3177(4) 0.0740(12) Uani 1 1 d . . . . .
H43 H 0.029840 0.108248 0.317228 0.089 Uiso 1 1 calc R U . . .
C41 C 0.5848(4) 0.1794(4) 0.3164(3) 0.0680(11) Uani 1 1 d . . . . .
H41A H 0.572749 0.106051 0.306966 0.102 Uiso 1 1 calc R U . . .
H41B H 0.670991 0.226330 0.324628 0.102 Uiso 1 1 calc R U . . .
H41C H 0.526518 0.175123 0.256323 0.102 Uiso 1 1 calc R U . . .
C21 C 1.1285(5) 0.4952(4) 0.6596(4) 0.0727(12) Uani 1 1 d . . . . .
H21A H 1.082726 0.537833 0.665454 0.087 Uiso 1 1 calc R U . . .
H21B H 1.217621 0.546582 0.677382 0.087 Uiso 1 1 calc R U . . .
C24 C 0.9325(4) 0.2731(4) 0.5989(3) 0.0637(10) Uani 1 1 d . . . . .
H24A H 0.843390 0.220963 0.580346 0.076 Uiso 1 1 calc R U . . .
H24B H 0.979064 0.231104 0.593898 0.076 Uiso 1 1 calc R U . . .
C14 C 1.0903(5) 0.0839(4) 0.9224(4) 0.0742(12) Uani 1 1 d . . . . .
H14A H 1.052505 0.043038 0.847114 0.089 Uiso 1 1 calc R U . . .
H14B H 1.023231 0.061325 0.950444 0.089 Uiso 1 1 calc R U . . .
C22 C 1.0766(5) 0.4136(4) 0.5517(4) 0.0698(11) Uani 1 1 d . . . . .
H22A H 1.129638 0.378171 0.543419 0.084 Uiso 1 1 calc R U . . .
H22B H 1.078723 0.451701 0.504851 0.084 Uiso 1 1 calc R U . . .
C20 C 1.1176(5) 0.4400(4) 0.7358(3) 0.0714(12) Uani 1 1 d . . . . .
H20A H 1.171436 0.404652 0.735979 0.086 Uiso 1 1 calc R U . . .
H20B H 1.147830 0.496198 0.805591 0.086 Uiso 1 1 calc R U . . .
C23 C 0.9436(5) 0.3274(5) 0.5231(4) 0.0770(13) Uani 1 1 d . . . . .
H23A H 0.915129 0.271117 0.453674 0.092 Uiso 1 1 calc R U . . .
H23B H 0.888261 0.361275 0.521384 0.092 Uiso 1 1 calc R U . . .
C37 C 0.2317(6) 0.0085(5) 0.6320(4) 0.0804(13) Uani 1 1 d . . . . .
H37A H 0.149356 -0.045569 0.579155 0.121 Uiso 1 1 calc R U . . .
H37B H 0.224480 0.024495 0.699566 0.121 Uiso 1 1 calc R U . . .
H37C H 0.290513 -0.020554 0.629356 0.121 Uiso 1 1 calc R U . . .
C15 C 1.1909(5) 0.0560(4) 0.9670(5) 0.0831(15) Uani 1 1 d . . . . .
H15A H 1.150990 -0.022335 0.954611 0.100 Uiso 1 1 calc R U . . .
H15B H 1.251271 0.068788 0.931517 0.100 Uiso 1 1 calc R U . . .
C18 C 1.2187(6) 0.2746(5) 1.0600(4) 0.0870(16) Uani 1 1 d . . . . .
H18A H 1.160332 0.265586 1.097494 0.104 Uiso 1 1 calc R U . . .
H18B H 1.260469 0.352313 1.070343 0.104 Uiso 1 1 calc R U . . .
C49 C 0.5248(5) 0.4277(4) 0.9369(5) 0.0816(13) Uani 1 1 d . . . . .
H49 H 0.543059 0.378399 0.893393 0.098 Uiso 1 1 calc R U . . .
C16 C 1.2593(6) 0.1229(6) 1.0790(5) 0.0934(19) Uani 1 1 d . . . . .
H16A H 1.325943 0.104953 1.103827 0.112 Uiso 1 1 calc R U . . .
H16B H 1.200519 0.104060 1.115174 0.112 Uiso 1 1 calc R U . . .
C47 C 0.2381(6) 0.3523(4) 0.3642(5) 0.0861(15) Uani 1 1 d . . . . .
H47 H 0.325782 0.400205 0.395307 0.103 Uiso 1 1 calc R U . . .
C40 C 0.5621(5) 0.3345(4) 0.4189(4) 0.0776(13) Uani 1 1 d . . . . .
H40A H 0.495471 0.321164 0.359021 0.116 Uiso 1 1 calc R U . . .
H40B H 0.643418 0.385130 0.420991 0.116 Uiso 1 1 calc R U . . .
H40C H 0.548931 0.366432 0.481310 0.116 Uiso 1 1 calc R U . . .
C44 C -0.0167(6) 0.2119(6) 0.2736(4) 0.0985(19) Uani 1 1 d . . . . .
H44 H -0.104392 0.163975 0.242246 0.118 Uiso 1 1 calc R U . . .
C45 C 0.0346(8) 0.3173(6) 0.2760(4) 0.101(2) Uani 1 1 d . U . . .
H45 H -0.018679 0.341716 0.245891 0.121 Uiso 1 1 calc R U . . .
C38 C 0.1816(5) 0.1546(4) 0.6119(4) 0.0819(14) Uani 1 1 d . . . . .
H38A H 0.210192 0.220438 0.597636 0.123 Uiso 1 1 calc R U . . .
H38B H 0.172276 0.171859 0.678627 0.123 Uiso 1 1 calc R U . . .
H38C H 0.100830 0.097835 0.558524 0.123 Uiso 1 1 calc R U . . .
C17 C 1.3177(6) 0.2447(6) 1.1043(4) 0.0929(18) Uani 1 1 d . . . . .
H17A H 1.384385 0.265700 1.075650 0.111 Uiso 1 1 calc R U . . .
H17B H 1.356291 0.285928 1.179515 0.111 Uiso 1 1 calc R U . . .
C46 C 0.1586(8) 0.3845(5) 0.3203(5) 0.0906(17) Uani 1 1 d . U . . .
H46 H 0.191741 0.456005 0.321278 0.109 Uiso 1 1 calc R U . . .
C48 C 0.4151(6) 0.4258(5) 0.9046(5) 0.0914(16) Uani 1 1 d . . . . .
H48 H 0.354673 0.374241 0.838784 0.110 Uiso 1 1 calc R U . . .
C50 C 0.6113(6) 0.5006(6) 1.0328(5) 0.0982(18) Uani 1 1 d . . . . .
H50 H 0.688783 0.500968 1.056330 0.118 Uiso 1 1 calc R U . . .
H H 0.417(6) -0.035(5) 0.569(5) 0.100(19) 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'
N N 0.0061 0.0033 '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
N1 Sr1 N2 69.83(9) . . ?
N1 Sr1 C33 101.37(10) . 2_656 ?
N2 Sr1 C33 170.41(9) . 2_656 ?
N1 Sr1 C34 112.73(9) . 2_656 ?
N2 Sr1 C34 153.38(10) . 2_656 ?
C33 Sr1 C34 26.02(10) 2_656 2_656 ?
N1 Sr1 C1 26.42(9) . . ?
N2 Sr1 C1 96.25(9) . . ?
C33 Sr1 C1 75.02(9) 2_656 . ?
C34 Sr1 C1 89.22(9) 2_656 . ?
N1 Sr1 C30 95.09(9) . . ?
N2 Sr1 C30 25.26(9) . . ?
C33 Sr1 C30 163.17(9) 2_656 . ?
C34 Sr1 C30 140.93(10) 2_656 . ?
C1 Sr1 C30 121.50(9) . . ?
N1 Sr1 C32 112.67(10) . 2_656 ?
N2 Sr1 C32 161.38(10) . 2_656 ?
C33 Sr1 C32 25.35(10) 2_656 2_656 ?
C34 Sr1 C32 44.39(10) 2_656 2_656 ?
C1 Sr1 C32 87.62(9) . 2_656 ?
C30 Sr1 C32 145.89(9) . 2_656 ?
N1 Sr1 C35 136.17(9) . 2_656 ?
N2 Sr1 C35 141.19(10) . 2_656 ?
C33 Sr1 C35 43.78(10) 2_656 2_656 ?
C34 Sr1 C35 24.08(9) 2_656 2_656 ?
C1 Sr1 C35 113.30(9) . 2_656 ?
C30 Sr1 C35 120.13(10) . 2_656 ?
C32 Sr1 C35 49.96(10) 2_656 2_656 ?
N1 Sr1 Sr1 156.29(7) . 2_656 ?
N2 Sr1 Sr1 86.50(7) . 2_656 ?
C33 Sr1 Sr1 102.15(7) 2_656 2_656 ?
C34 Sr1 Sr1 87.77(7) 2_656 2_656 ?
C1 Sr1 Sr1 176.99(6) . 2_656 ?
C30 Sr1 Sr1 61.26(7) . 2_656 ?
C32 Sr1 Sr1 90.17(7) 2_656 2_656 ?
C35 Sr1 Sr1 63.69(7) 2_656 2_656 ?
N1 Sr1 H 130.6(14) . . ?
N2 Sr1 H 83.7(14) . . ?
C33 Sr1 H 100.0(14) 2_656 . ?
C34 Sr1 H 75.0(14) 2_656 . ?
C1 Sr1 H 138.0(14) . . ?
C30 Sr1 H 66.0(14) . . ?
C32 Sr1 H 105.5(14) 2_656 . ?
C35 Sr1 H 57.5(14) 2_656 . ?
Sr1 Sr1 H 41.0(14) 2_656 . ?
C26 N1 C1 119.9(3) . . ?
C26 N1 Sr1 138.5(2) . . ?
C1 N1 Sr1 101.58(19) . . ?
C28 N2 C30 122.1(3) . . ?
C28 N2 Sr1 134.5(2) . . ?
C30 N2 Sr1 103.4(2) . . ?
N1 C26 C27 122.7(3) . . ?
N1 C26 C25 120.2(3) . . ?
C27 C26 C25 117.1(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C7 121.8(3) . . ?
C1 C2 C7 119.4(3) . . ?
C3 C4 C5 117.5(3) . . ?
C3 C4 C13 122.4(3) . . ?
C5 C4 C13 120.1(3) . . ?
C6 C1 C2 120.1(3) . . ?
C6 C1 N1 119.7(3) . . ?
C2 C1 N1 119.8(3) . . ?
C6 C1 Sr1 103.1(2) . . ?
C2 C1 Sr1 107.8(2) . . ?
N1 C1 Sr1 52.01(15) . . ?
C2 C7 C8 113.5(3) . . ?
C2 C7 C12 113.2(3) . . ?
C8 C7 C12 109.7(3) . . ?
C2 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
C12 C7 H7 106.7 . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 C36 118.6(3) . . ?
C30 C31 C36 121.7(3) . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C19 121.8(3) . . ?
C1 C6 C19 119.9(3) . . ?
C28 C27 C26 129.8(3) . . ?
C28 C27 H27 115.1 . . ?
C26 C27 H27 115.1 . . ?
C6 C5 C4 122.9(3) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C31 C30 N2 121.7(3) . . ?
C31 C30 C35 119.6(3) . . ?
N2 C30 C35 118.4(3) . . ?
C31 C30 Sr1 111.8(2) . . ?
N2 C30 Sr1 51.37(16) . . ?
C35 C30 Sr1 100.4(2) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C28 C27 124.6(3) . . ?
N2 C28 C29 121.3(3) . . ?
C27 C28 C29 114.1(3) . . ?
C24 C19 C20 110.0(3) . . ?
C24 C19 C6 113.8(3) . . ?
C20 C19 C6 112.8(3) . . ?
C24 C19 H19 106.6 . . ?
C20 C19 H19 106.6 . . ?
C6 C19 H19 106.6 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 Sr1 80.2(2) . 2_656 ?
C32 C33 Sr1 85.2(2) . 2_656 ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
Sr1 C33 H33 104.6 2_656 . ?
C18 C13 C14 113.4(4) . . ?
C18 C13 C4 112.5(3) . . ?
C14 C13 C4 111.2(3) . . ?
C18 C13 H13 106.4 . . ?
C14 C13 H13 106.4 . . ?
C4 C13 H13 106.4 . . ?
C9 C8 C7 112.1(3) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 Sr1 69.5(2) . 2_656 ?
C31 C32 Sr1 89.4(2) . 2_656 ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
Sr1 C32 H32 111.3 2_656 . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C34 C33 121.6(4) . . ?
C35 C34 Sr1 89.1(2) . 2_656 ?
C33 C34 Sr1 73.7(2) . 2_656 ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
Sr1 C34 H34 107.7 2_656 . ?
C34 C35 C30 119.0(4) . . ?
C34 C35 C39 120.9(3) . . ?
C30 C35 C39 120.0(3) . . ?
C34 C35 Sr1 66.8(2) . 2_656 ?
C30 C35 Sr1 84.8(2) . 2_656 ?
C39 C35 Sr1 120.4(3) . 2_656 ?
C11 C12 C7 111.8(3) . . ?
C11 C12 H12A 109.2 . . ?
C7 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C7 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C40 C39 C41 109.5(4) . . ?
C40 C39 C35 109.3(4) . . ?
C41 C39 C35 113.9(3) . . ?
C40 C39 H39 108.0 . . ?
C41 C39 H39 108.0 . . ?
C35 C39 H39 108.0 . . ?
C37 C36 C31 112.5(4) . . ?
C37 C36 C38 108.9(4) . . ?
C31 C36 C38 109.8(4) . . ?
C37 C36 H36 108.5 . . ?
C31 C36 H36 108.5 . . ?
C38 C36 H36 108.5 . . ?
C10 C11 C12 111.2(3) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C10 C9 110.7(3) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C9 C8 111.1(3) . . ?
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 . . ?
C43 C42 C47 120.8(5) . . ?
C43 C42 H42 119.6 . . ?
C47 C42 H42 119.6 . . ?
C42 C43 C44 120.9(5) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C22 C21 C20 111.9(4) . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C19 C24 C23 112.4(4) . . ?
C19 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C19 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C13 C14 C15 110.9(4) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C21 C22 C23 111.6(4) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C19 C20 C21 111.3(4) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C23 C24 111.6(4) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C16 C15 C14 111.9(5) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C13 C18 C17 112.1(4) . . ?
C13 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C48 C49 C50 120.1(5) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C15 C16 C17 112.2(4) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C46 C47 C42 118.2(6) . . ?
C46 C47 H47 120.9 . . ?
C42 C47 H47 120.9 . . ?
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 . . ?
C43 C44 C45 118.1(6) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
C46 C45 C44 120.6(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C16 C17 C18 110.8(5) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C45 C46 C47 121.4(5) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C49 C48 C50 120.2(6) . 2_667 ?
C49 C48 H48 119.9 . . ?
C50 C48 H48 119.9 2_667 . ?
C49 C50 C48 119.7(6) . 2_667 ?
C49 C50 H50 120.2 . . ?
C48 C50 H50 120.2 2_667 . ?
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 N1 2.518(3) . ?
Sr1 N2 2.599(3) . ?
Sr1 C33 3.047(4) 2_656 ?
Sr1 C34 3.128(4) 2_656 ?
Sr1 C1 3.130(4) . ?
Sr1 C30 3.237(4) . ?
Sr1 C32 3.242(4) 2_656 ?
Sr1 C35 3.402(4) 2_656 ?
Sr1 Sr1 3.717(3) 2_656 ?
Sr1 H 2.49(6) . ?
N1 C26 1.322(4) . ?
N1 C1 1.421(4) . ?
N2 C28 1.315(5) . ?
N2 C30 1.420(4) . ?
C26 C27 1.403(5) . ?
C26 C25 1.508(5) . ?
C2 C3 1.392(5) . ?
C2 C1 1.412(5) . ?
C2 C7 1.523(5) . ?
C4 C3 1.390(5) . ?
C4 C5 1.394(5) . ?
C4 C13 1.523(5) . ?
C1 C6 1.411(5) . ?
C7 C8 1.527(5) . ?
C7 C12 1.527(5) . ?
C7 H7 1.0000 . ?
C3 H3 0.9500 . ?
C31 C32 1.407(5) . ?
C31 C30 1.411(5) . ?
C31 C36 1.531(6) . ?
C6 C5 1.389(5) . ?
C6 C19 1.530(5) . ?
C27 C28 1.401(5) . ?
C27 H27 0.9500 . ?
C5 H5 0.9500 . ?
C30 C35 1.426(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 C29 1.534(5) . ?
C19 C24 1.507(6) . ?
C19 C20 1.524(6) . ?
C19 H19 1.0000 . ?
C33 C34 1.392(6) . ?
C33 C32 1.393(6) . ?
C33 H33 0.9500 . ?
C13 C18 1.500(6) . ?
C13 C14 1.512(6) . ?
C13 H13 1.0000 . ?
C8 C9 1.525(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C32 H32 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C34 C35 1.388(5) . ?
C34 H34 0.9500 . ?
C35 C39 1.528(6) . ?
C12 C11 1.523(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C39 C40 1.518(7) . ?
C39 C41 1.528(6) . ?
C39 H39 1.0000 . ?
C36 C37 1.522(7) . ?
C36 C38 1.553(7) . ?
C36 H36 1.0000 . ?
C11 C10 1.520(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 C9 1.525(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C42 C43 1.349(7) . ?
C42 C47 1.389(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.368(8) . ?
C43 H43 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C21 C22 1.494(7) . ?
C21 C20 1.540(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C24 C23 1.527(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C14 C15 1.532(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C22 C23 1.511(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C15 C16 1.489(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C18 C17 1.534(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C49 C48 1.333(8) . ?
C49 C50 1.372(9) . ?
C49 H49 0.9500 . ?
C16 C17 1.520(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C47 C46 1.365(9) . ?
C47 H47 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C44 C45 1.396(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.343(10) . ?
C45 H45 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C46 H46 0.9500 . ?
C48 C50 1.393(9) 2_667 ?
C48 H48 0.9500 . ?
C50 H50 0.9500 . ?
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
C1 N1 C26 C27 -178.2(3) . . . . ?
Sr1 N1 C26 C27 1.7(5) . . . . ?
C1 N1 C26 C25 1.2(5) . . . . ?
Sr1 N1 C26 C25 -178.9(2) . . . . ?
C3 C2 C1 C6 -3.5(5) . . . . ?
C7 C2 C1 C6 176.3(3) . . . . ?
C3 C2 C1 N1 169.9(3) . . . . ?
C7 C2 C1 N1 -10.4(5) . . . . ?
C3 C2 C1 Sr1 114.0(3) . . . . ?
C7 C2 C1 Sr1 -66.2(3) . . . . ?
C26 N1 C1 C6 -96.6(4) . . . . ?
Sr1 N1 C1 C6 83.4(3) . . . . ?
C26 N1 C1 C2 90.0(4) . . . . ?
Sr1 N1 C1 C2 -89.9(3) . . . . ?
C26 N1 C1 Sr1 179.9(3) . . . . ?
C3 C2 C7 C8 -88.9(4) . . . . ?
C1 C2 C7 C8 91.3(4) . . . . ?
C3 C2 C7 C12 36.9(4) . . . . ?
C1 C2 C7 C12 -142.8(3) . . . . ?
C5 C4 C3 C2 1.4(5) . . . . ?
C13 C4 C3 C2 -179.8(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C7 C2 C3 C4 -178.6(3) . . . . ?
C2 C1 C6 C5 3.3(5) . . . . ?
N1 C1 C6 C5 -170.0(3) . . . . ?
Sr1 C1 C6 C5 -116.6(3) . . . . ?
C2 C1 C6 C19 -174.1(3) . . . . ?
N1 C1 C6 C19 12.5(5) . . . . ?
Sr1 C1 C6 C19 66.0(3) . . . . ?
N1 C26 C27 C28 -1.8(6) . . . . ?
C25 C26 C27 C28 178.8(4) . . . . ?
C1 C6 C5 C4 -0.8(5) . . . . ?
C19 C6 C5 C4 176.6(3) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C13 C4 C5 C6 179.6(3) . . . . ?
C32 C31 C30 N2 -170.6(3) . . . . ?
C36 C31 C30 N2 12.6(5) . . . . ?
C32 C31 C30 C35 3.2(5) . . . . ?
C36 C31 C30 C35 -173.5(4) . . . . ?
C32 C31 C30 Sr1 -113.6(3) . . . . ?
C36 C31 C30 Sr1 69.7(4) . . . . ?
C28 N2 C30 C31 -84.2(4) . . . . ?
Sr1 N2 C30 C31 93.7(3) . . . . ?
C28 N2 C30 C35 101.9(4) . . . . ?
Sr1 N2 C30 C35 -80.3(3) . . . . ?
C28 N2 C30 Sr1 -177.8(4) . . . . ?
C30 N2 C28 C27 -178.2(3) . . . . ?
Sr1 N2 C28 C27 4.8(6) . . . . ?
C30 N2 C28 C29 2.7(5) . . . . ?
Sr1 N2 C28 C29 -174.3(3) . . . . ?
C26 C27 C28 N2 -1.4(6) . . . . ?
C26 C27 C28 C29 177.7(4) . . . . ?
C5 C6 C19 C24 86.1(5) . . . . ?
C1 C6 C19 C24 -96.6(4) . . . . ?
C5 C6 C19 C20 -40.1(5) . . . . ?
C1 C6 C19 C20 137.3(4) . . . . ?
C3 C4 C13 C18 -63.2(5) . . . . ?
C5 C4 C13 C18 115.6(5) . . . . ?
C3 C4 C13 C14 65.3(5) . . . . ?
C5 C4 C13 C14 -115.9(4) . . . . ?
C2 C7 C8 C9 -177.0(3) . . . . ?
C12 C7 C8 C9 55.3(4) . . . . ?
C34 C33 C32 C31 0.7(5) . . . . ?
Sr1 C33 C32 C31 76.6(3) 2_656 . . . ?
C34 C33 C32 Sr1 -75.9(3) . . . 2_656 ?
C30 C31 C32 C33 -2.4(5) . . . . ?
C36 C31 C32 C33 174.5(4) . . . . ?
C30 C31 C32 Sr1 63.3(3) . . . 2_656 ?
C36 C31 C32 Sr1 -119.9(3) . . . 2_656 ?
C32 C33 C34 C35 0.1(6) . . . . ?
Sr1 C33 C34 C35 -78.5(3) 2_656 . . . ?
C32 C33 C34 Sr1 78.7(3) . . . 2_656 ?
C33 C34 C35 C30 0.7(6) . . . . ?
Sr1 C34 C35 C30 -69.5(3) 2_656 . . . ?
C33 C34 C35 C39 -177.1(4) . . . . ?
Sr1 C34 C35 C39 112.7(4) 2_656 . . . ?
C33 C34 C35 Sr1 70.2(3) . . . 2_656 ?
C31 C30 C35 C34 -2.4(5) . . . . ?
N2 C30 C35 C34 171.6(3) . . . . ?
Sr1 C30 C35 C34 120.1(3) . . . . ?
C31 C30 C35 C39 175.4(4) . . . . ?
N2 C30 C35 C39 -10.5(5) . . . . ?
Sr1 C30 C35 C39 -62.0(4) . . . . ?
C31 C30 C35 Sr1 -62.2(3) . . . 2_656 ?
N2 C30 C35 Sr1 111.8(3) . . . 2_656 ?
Sr1 C30 C35 Sr1 60.29(11) . . . 2_656 ?
C2 C7 C12 C11 176.5(3) . . . . ?
C8 C7 C12 C11 -55.6(4) . . . . ?
C34 C35 C39 C40 95.4(5) . . . . ?
C30 C35 C39 C40 -82.4(5) . . . . ?
Sr1 C35 C39 C40 175.0(3) 2_656 . . . ?
C34 C35 C39 C41 -27.4(6) . . . . ?
C30 C35 C39 C41 154.8(4) . . . . ?
Sr1 C35 C39 C41 52.2(4) 2_656 . . . ?
C32 C31 C36 C37 58.2(5) . . . . ?
C30 C31 C36 C37 -125.0(4) . . . . ?
C32 C31 C36 C38 -63.3(5) . . . . ?
C30 C31 C36 C38 113.4(4) . . . . ?
C7 C12 C11 C10 56.7(5) . . . . ?
C12 C11 C10 C9 -55.8(5) . . . . ?
C11 C10 C9 C8 55.3(5) . . . . ?
C7 C8 C9 C10 -55.9(5) . . . . ?
C47 C42 C43 C44 0.2(8) . . . . ?
C20 C19 C24 C23 -55.3(5) . . . . ?
C6 C19 C24 C23 177.1(4) . . . . ?
C18 C13 C14 C15 -52.2(6) . . . . ?
C4 C13 C14 C15 179.9(4) . . . . ?
C20 C21 C22 C23 54.2(6) . . . . ?
C24 C19 C20 C21 55.0(5) . . . . ?
C6 C19 C20 C21 -176.8(4) . . . . ?
C22 C21 C20 C19 -55.4(6) . . . . ?
C21 C22 C23 C24 -53.7(6) . . . . ?
C19 C24 C23 C22 54.9(6) . . . . ?
C13 C14 C15 C16 53.9(6) . . . . ?
C14 C13 C18 C17 52.1(7) . . . . ?
C4 C13 C18 C17 179.5(5) . . . . ?
C14 C15 C16 C17 -56.0(6) . . . . ?
C43 C42 C47 C46 0.0(8) . . . . ?
C42 C43 C44 C45 -0.2(9) . . . . ?
C43 C44 C45 C46 0.1(9) . . . . ?
C15 C16 C17 C18 54.7(7) . . . . ?
C13 C18 C17 C16 -52.2(7) . . . . ?
C44 C45 C46 C47 0.1(9) . . . . ?
C42 C47 C46 C45 -0.1(9) . . . . ?
C50 C49 C48 C50 1.3(11) . . . 2_667 ?
C48 C49 C50 C48 -1.3(11) . . . 2_667 ?
