#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:17:54 +0300 (Sun, 05 May 2024) $
#$Revision: 291553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/28/7132865.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_7132865
loop_
_publ_author_name
'Mondal, Sumana'
'Sarkar, Subham'
'Mandal, Chhotan'
'Mallick, Dibyendu'
'Mukherjee, Debabrata'
_publ_section_title
;
 Fluorenyl-tethered N-heterocyclic carbene (NHC): an exclusive C-donor
 ligand for heteroleptic calcium and strontium chemistry.
;
_journal_issue                   34
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4553
_journal_page_last               4556
_journal_paper_doi               10.1039/d4cc00397g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C38 H47 I N2 O2 Sr, C6 H6'
_chemical_formula_sum            'C44 H53 I N2 O2 Sr'
_chemical_formula_weight         856.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-03-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.2670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.13650(10)
_cell_length_b                   21.95920(10)
_cell_length_c                   16.44080(10)
_cell_measurement_reflns_used    33990
_cell_measurement_temperature    100.7(8)
_cell_measurement_theta_max      67.9500
_cell_measurement_theta_min      2.7140
_cell_volume                     3968.10(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 42.73a 64-bit (release 27-10-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      101.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 109.00   0.50    0.20    --   40.58  77.00 120.00  190
  2  ω     14.00 109.00   0.50    0.20    --   40.58  77.00  60.00  190
  3  ω     14.00 109.00   0.50    0.20    --   40.58  77.00   0.00  190
  4  ω     14.00 109.00   0.50    0.20    --   40.58  77.00 -60.00  190
  5  ω     14.00 109.00   0.50    0.20    --   40.58  77.00-180.00  190
  6  ω     18.00 108.00   0.50    0.20    --   40.58  64.00-150.00  180
  7  ω     14.00 109.00   0.50    0.20    --   40.58  77.00-120.00  190
  8  ω     18.00 108.00   0.50    0.20    --   40.58  64.00 150.00  180
  9  ω    105.00 170.00   0.50    0.28    --   96.35  96.00 150.00  130
 10  ω     99.00 160.00   0.50    0.28    --   96.35 117.00 -30.00  122
 11  ω    103.00 164.00   0.50    0.28    --   96.35 108.00 -47.00  122
 12  ω    105.00 170.00   0.50    0.28    --   96.35  96.00-150.00  130
 13  ω     72.00 164.00   0.50    0.28    --   96.35  68.00 -60.00  184
 14  ω     77.00 163.00   0.50    0.28    --   96.35  50.00   0.00  172
 15  ω     72.00 164.00   0.50    0.28    --   96.35  68.00  60.00  184
 16  ω     75.00 165.00   0.50    0.28    --   96.35  59.00  30.00  180
 17  ω     83.00 164.00   0.50    0.28    --   96.35  33.00 120.00  162
 18  ω     71.00 170.00   0.50    0.28    --   96.35  17.00 -90.00  198
 19  ω     41.00 100.00   0.50    0.20    --   40.58-138.00-150.00  118
 20  ω     21.00  79.00   0.50    0.20    --   40.58-108.00-144.00  116
 21  ω     33.00 110.00   0.50    0.28    --   96.35-117.00-180.00  154
 22  ω     29.00 108.00   0.50    0.28    --   96.35-108.00-144.00  158
 23  ω     33.00 110.00   0.50    0.28    --   96.35-117.00  30.00  154
 24  ω     33.00 110.00   0.50    0.28    --   96.35-117.00 -60.00  154
 25  ω     23.00 106.00   0.50    0.28    --   96.35 -96.00 -90.00  166
 26  ω     26.00 127.00   0.50    0.28    --   96.35 -87.00-150.00  202
 27  ω     29.00  83.00   0.50    0.28    --   96.35 -68.00 -60.00  108
 28  ω     30.00  57.00   0.50    0.28    --   96.35 -50.00  60.00   54
 29  ω     28.00  68.00   0.50    0.28    --   96.35 -59.00  30.00   80
 30  ω     28.00  68.00   0.50    0.28    --   96.35 -59.00 -90.00   80
 31  ω     30.00  57.00   0.50    0.28    --   96.35 -50.00-120.00   54
 32  ω    -29.00  31.00   0.50    0.20    --   40.58 -25.00-150.00  120
 33  ω    -35.00  24.00   0.50    0.20    --   40.58 -12.00-120.00  118
 34  ω    -29.00  31.00   0.50    0.20    --   40.58 -25.00 150.00  120
 35  ω   -108.00 -17.00   0.50    0.20    --  -40.58 -64.00   0.00  182
 36  ω   -150.00 -82.00   0.50    0.28    --  -82.50-108.00-144.00  136
 37  ω   -156.00 -83.00   0.50    0.28    --  -82.50 -96.00-150.00  146
 38  ω   -107.00 -25.00   0.50    0.20    --  -40.58 -38.00 -90.00  164
 39  ω   -107.00 -25.00   0.50    0.20    --  -40.58 -38.00  60.00  164
 40  ω    -83.00 -15.00   0.50    0.28    --  -82.50 108.00 -47.00  136
 41  ω    -79.00   1.00   0.50    0.20    --  -40.58 108.00 -47.00  160
 42  ω    -47.00 -15.00   0.50    0.28    --  -82.50  42.00-180.00   64
 43  ω    -24.00  35.00   0.50    0.20    --  -40.58  12.00-150.00  118
 44  ω    -57.00  26.00   0.50    0.20    --  -40.58  50.00 -90.00  166
 45  ω    -24.00  35.00   0.50    0.20    --  -40.58  12.00-120.00  118
 46  ω    -47.00 -15.00   0.50    0.28    --  -82.50  42.00  90.00   64
 47  ω    -47.00 -15.00   0.50    0.28    --  -82.50  42.00 150.00   64
 48  ω    -31.00  30.00   0.50    0.20    --  -40.58  25.00 150.00  122
 49  ω    -24.00  35.00   0.50    0.20    --  -40.58  12.00  90.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47838
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.387
_exptl_absorpt_coefficient_mu    8.280
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.147
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.87
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7013
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0343
_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)+(0.0558P)²+2.8457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6719
_reflns_number_total             7013
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00397g2.cif
_cod_data_source_block           sm-466_a
_cod_depositor_comments
'Adding full bibliography for 7132864--7132867.cif.'
_cod_database_code               7132865
_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   0.263
_shelx_estimated_absorpt_t_min   0.052
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C43 \\sim O2-C11
 with sigma of 0.02
 C29-C21 \\sim C29-C45
 with sigma of 0.02
 C21-C43 \\sim C45-C11
 with sigma of 0.02
 O2-C21 \\sim O2-C45
 with sigma of 0.04
 C29-C43 \\sim C29-C11
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C11, C21, C43, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H29C)=Sof(H29D)=Sof(C45)=Sof(H45A)=Sof(H45B)=
 1-FVAR(1)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H29A)=Sof(H29B)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C26(H26), C32(H32)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C11(H11A,H11B), C14(H14A,H14B), C17(H17A,H17B),
 C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B), C29(H29A,H29B), C29(H29C,H29D),
  C30(H30A,H30B), C43(H43A,H43B), C45(H45A,H45B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C12(H12), C15(H15), C18(H18), C22(H22), C24(H24), C28(H28),
 C34(H34), C40(H40), C42(H42), C44(H44), C46(H46), C9(H9), C13(H13), C31(H31),
 C33(H33), C35(H35), C39(H39)
5.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C41(H41A,H41B,
 H41C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
I1 I 0.57670(2) 0.32886(2) 0.49268(2) 0.01827(8) Uani 1 1 d . . . . .
Sr1 Sr 0.52025(2) 0.33046(2) 0.67673(2) 0.01122(8) Uani 1 1 d . . . . .
O1 O 0.53275(18) 0.21380(8) 0.67048(11) 0.0192(4) Uani 1 1 d . . . . .
O2 O 0.67759(18) 0.30059(9) 0.79759(12) 0.0243(4) Uani 1 1 d D . . . .
N1 N 0.54498(19) 0.49236(10) 0.63336(12) 0.0116(4) Uani 1 1 d . . . . .
N2 N 0.71602(19) 0.47647(10) 0.70772(13) 0.0128(4) Uani 1 1 d . . . . .
C1 C 0.6086(2) 0.44773(12) 0.67907(15) 0.0125(5) Uani 1 1 d . . . . .
C2 C 0.5823(4) 0.17667(13) 0.6107(2) 0.0302(8) Uani 1 1 d . . . . .
H2A H 0.670484 0.184386 0.613840 0.036 Uiso 1 1 calc R U . . .
H2B H 0.541044 0.186041 0.554115 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3851(3) 0.38889(15) 0.89740(17) 0.0256(7) Uani 1 1 d . . . . .
H3 H 0.413699 0.409520 0.947573 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2649(2) 0.35953(12) 0.61659(15) 0.0123(5) Uani 1 1 d . . . . .
C5 C 0.5648(3) 0.11487(14) 0.7248(2) 0.0306(7) Uani 1 1 d . . . . .
H5A H 0.649844 0.115194 0.753965 0.037 Uiso 1 1 calc R U . . .
H5B H 0.520759 0.080434 0.745413 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3027(3) 0.32620(11) 0.75183(18) 0.0149(6) Uani 1 1 d . . . . .
C7 C 1.0326(3) 0.41049(14) 0.8530(2) 0.0291(7) Uani 1 1 d . . . . .
H7 H 1.106428 0.397309 0.885366 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3311(2) 0.39037(12) 0.74911(16) 0.0134(5) Uani 1 1 d . . . . .
C10 C 0.3107(2) 0.41046(11) 0.66567(15) 0.0121(5) Uani 1 1 d . . . . .
C11 C 0.7573(10) 0.2442(6) 0.8123(7) 0.022(3) Uani 0.360(16) 1 d D . P A 2
H11A H 0.712742 0.209798 0.832458 0.026 Uiso 0.360(16) 1 calc R U P A 2
H11B H 0.788005 0.231705 0.761603 0.026 Uiso 0.360(16) 1 calc R U P A 2
C12 C 0.2267(2) 0.35294(13) 0.53008(16) 0.0167(6) Uani 1 1 d . . . . .
H12 H 0.229095 0.386721 0.494284 0.020 Uiso 1 1 calc R U . . .
C14 C 0.3206(2) 0.47400(12) 0.63399(16) 0.0154(5) Uani 1 1 d . . . . .
H14A H 0.332545 0.502174 0.681624 0.019 Uiso 1 1 calc R U . . .
H14B H 0.242295 0.484758 0.599371 0.019 Uiso 1 1 calc R U . . .
C15 C 1.0088(3) 0.39607(13) 0.7705(2) 0.0268(7) Uani 1 1 d . . . . .
H15 H 1.066165 0.372663 0.746901 0.032 Uiso 1 1 calc R U . . .
C16 C 0.2617(2) 0.30689(12) 0.66902(16) 0.0150(5) Uani 1 1 d . . . . .
C17 C 0.6700(3) 0.32064(14) 0.87980(19) 0.0266(7) Uani 1 1 d . . . . .
H17A H 0.600760 0.300683 0.900072 0.032 Uiso 1 1 calc R U . . .
H17B H 0.658073 0.365293 0.880847 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1863(2) 0.29715(14) 0.49896(17) 0.0215(6) Uani 1 1 d . . . . .
H18 H 0.160122 0.292958 0.441312 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5017(4) 0.17511(13) 0.7352(2) 0.0294(8) Uani 1 1 d . . . . .
H19A H 0.412507 0.169477 0.729201 0.035 Uiso 1 1 calc R U . . .
H19B H 0.531336 0.192943 0.790119 0.035 Uiso 1 1 calc R U . . .
C20 C 0.8212(2) 0.45038(11) 0.75887(17) 0.0152(5) Uani 1 1 d . . . . .
C21 C 0.8303(8) 0.2488(3) 0.8850(4) 0.0195(18) Uani 0.640(16) 1 d D . P A 1
H21A H 0.919536 0.242910 0.897722 0.023 Uiso 0.640(16) 1 calc R U P A 1
H21B H 0.788989 0.210686 0.896892 0.023 Uiso 0.640(16) 1 calc R U P A 1
C22 C 0.6096(2) 0.54609(11) 0.63268(16) 0.0140(5) Uani 1 1 d . . . . .
H22 H 0.582625 0.582676 0.604749 0.017 Uiso 1 1 calc R U . . .
C23 C 0.5599(3) 0.11121(13) 0.63233(19) 0.0252(7) Uani 1 1 d . . . . .
H23A H 0.624028 0.083976 0.617724 0.030 Uiso 1 1 calc R U . . .
H23B H 0.479454 0.096855 0.604468 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3148(3) 0.29549(15) 0.82831(17) 0.0219(6) Uani 1 1 d . . . . .
H24 H 0.295863 0.253387 0.830185 0.026 Uiso 1 1 calc R U . . .
C25 C 0.7990(3) 0.57108(13) 0.89139(19) 0.0251(7) Uani 1 1 d . . . . .
H25A H 0.880238 0.572148 0.924725 0.038 Uiso 1 1 calc R U . . .
H25B H 0.742657 0.595063 0.918566 0.038 Uiso 1 1 calc R U . . .
H25C H 0.802484 0.588274 0.836814 0.038 Uiso 1 1 calc R U . . .
C26 C 0.7542(3) 0.50471(12) 0.88205(17) 0.0183(6) Uani 1 1 d . . . . .
H26 H 0.674262 0.504718 0.844277 0.022 Uiso 1 1 calc R U . . .
C27 C 0.7320(3) 0.48125(14) 0.96596(18) 0.0279(7) Uani 1 1 d . . . . .
H27A H 0.706666 0.438490 0.960968 0.042 Uiso 1 1 calc R U . . .
H27B H 0.667912 0.505528 0.984784 0.042 Uiso 1 1 calc R U . . .
H27C H 0.807159 0.484696 1.005882 0.042 Uiso 1 1 calc R U . . .
C28 C 0.3749(2) 0.42055(14) 0.82422(16) 0.0193(6) Uani 1 1 d . . . . .
H28 H 0.397174 0.462310 0.824138 0.023 Uiso 1 1 calc R U . . .
C29 C 0.7889(3) 0.30313(14) 0.93317(17) 0.0230(6) Uani 1 1 d D . . . .
H29A H 0.776286 0.290853 0.989113 0.028 Uiso 0.640(16) 1 calc R U P A 1
H29B H 0.848485 0.336923 0.937588 0.028 Uiso 0.640(16) 1 calc R U P A 1
H29C H 0.773564 0.278503 0.980875 0.028 Uiso 0.360(16) 1 calc R U P A 2
H29D H 0.835265 0.339968 0.953920 0.028 Uiso 0.360(16) 1 calc R U P A 2
C30 C 0.4233(2) 0.48480(11) 0.58332(15) 0.0138(5) Uani 1 1 d . . . . .
H30A H 0.425915 0.449932 0.545472 0.017 Uiso 1 1 calc R U . . .
H30B H 0.403993 0.521722 0.549167 0.017 Uiso 1 1 calc R U . . .
C32 C 0.8769(3) 0.40007(14) 0.6293(2) 0.0265(7) Uani 1 1 d . . . . .
H32 H 0.787188 0.403865 0.610620 0.032 Uiso 1 1 calc R U . . .
C34 C 0.9502(3) 0.44399(13) 0.88942(19) 0.0242(7) Uani 1 1 d . . . . .
H34 H 0.967510 0.452803 0.946680 0.029 Uiso 1 1 calc R U . . .
C36 C 0.9016(2) 0.41530(12) 0.72086(19) 0.0204(6) Uani 1 1 d . . . . .
C37 C 0.9394(3) 0.44504(16) 0.5788(2) 0.0371(8) Uani 1 1 d . . . . .
H37A H 0.911984 0.486483 0.588153 0.056 Uiso 1 1 calc R U . . .
H37B H 0.918566 0.435003 0.520113 0.056 Uiso 1 1 calc R U . . .
H37C H 1.027763 0.442460 0.595636 0.056 Uiso 1 1 calc R U . . .
C38 C 0.8416(2) 0.46505(12) 0.84290(17) 0.0173(6) Uani 1 1 d . . . . .
C40 C 0.7187(2) 0.53607(12) 0.67965(16) 0.0150(5) Uani 1 1 d . . . . .
H40 H 0.784206 0.564110 0.691210 0.018 Uiso 1 1 calc R U . . .
C41 C 0.9132(3) 0.33516(15) 0.6101(3) 0.0392(9) Uani 1 1 d . . . . .
H41A H 1.001946 0.331137 0.622308 0.059 Uiso 1 1 calc R U . . .
H41B H 0.885366 0.326410 0.551619 0.059 Uiso 1 1 calc R U . . .
H41C H 0.875685 0.306316 0.643905 0.059 Uiso 1 1 calc R U . . .
C42 C 0.3541(3) 0.32690(14) 0.8998(2) 0.0274(8) Uani 1 1 d . . . . .
H42 H 0.360530 0.306602 0.951373 0.033 Uiso 1 1 calc R U . . .
C43 C 0.7911(6) 0.2691(4) 0.7968(3) 0.0196(15) Uani 0.640(16) 1 d D . P A 1
H43A H 0.852314 0.296637 0.779064 0.024 Uiso 0.640(16) 1 calc R U P A 1
H43B H 0.779414 0.233626 0.759196 0.024 Uiso 0.640(16) 1 calc R U P A 1
C44 C 0.2196(2) 0.25038(13) 0.63391(18) 0.0200(6) Uani 1 1 d . . . . .
H44 H 0.216974 0.215649 0.668035 0.024 Uiso 1 1 calc R U . . .
C45 C 0.8597(12) 0.2660(7) 0.8778(8) 0.026(4) Uani 0.360(16) 1 d D . P A 2
H45A H 0.918415 0.291587 0.853994 0.032 Uiso 0.360(16) 1 calc R U P A 2
H45B H 0.903316 0.231426 0.908026 0.032 Uiso 0.360(16) 1 calc R U P A 2
C46 C 0.1826(3) 0.24601(13) 0.55033(19) 0.0237(6) Uani 1 1 d . . . . .
H46 H 0.154150 0.208109 0.526854 0.028 Uiso 1 1 calc R U . . .
C9 C 0.8803(3) 0.06473(15) 0.6969(2) 0.0319(7) Uani 1 1 d . . . . .
H9 H 0.837974 0.029084 0.675733 0.038 Uiso 1 1 calc R U . . .
C13 C 0.8978(3) 0.11192(15) 0.6449(2) 0.0280(7) Uani 1 1 d . . . . .
H13 H 0.866225 0.109066 0.587753 0.034 Uiso 1 1 calc R U . . .
C31 C 1.0057(3) 0.16794(14) 0.7586(2) 0.0288(8) Uani 1 1 d . . . . .
H31 H 1.049317 0.203259 0.779572 0.035 Uiso 1 1 calc R U . . .
C33 C 0.9609(3) 0.16331(13) 0.6751(2) 0.0256(7) Uani 1 1 d . . . . .
H33 H 0.973689 0.195486 0.638852 0.031 Uiso 1 1 calc R U . . .
C35 C 0.9247(3) 0.06971(16) 0.7799(2) 0.0370(8) Uani 1 1 d . . . . .
H35 H 0.912323 0.037344 0.816044 0.044 Uiso 1 1 calc R U . . .
C39 C 0.9868(3) 0.12111(17) 0.8112(2) 0.0335(8) Uani 1 1 d . . . . .
H39 H 1.016378 0.124296 0.868502 0.040 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -13 4 0.1672
0 9 -8 0.0381
0 5 10 0.1359
-6 -6 3 0.2981
0 -2 -11 0.0959
0 -13 4 0.1670
3 -11 4 0.2089
0 -1 10 0.1529
-6 1 -4 0.2303
-1 -3 10 0.1485
1 14 -3 0.1216
1 13 -4 0.1091
0 3 -10 0.0593
-6 -1 -5 0.2232
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 I1 86.03(4) . . ?
O1 Sr1 C1 155.70(7) . . ?
O1 Sr1 C4 105.07(7) . . ?
O1 Sr1 C6 92.26(7) . . ?
O1 Sr1 C8 121.14(7) . . ?
O1 Sr1 C10 130.49(7) . . ?
O1 Sr1 C16 83.14(7) . . ?
O2 Sr1 I1 121.88(5) . . ?
O2 Sr1 O1 74.71(6) . . ?
O2 Sr1 C1 91.77(7) . . ?
O2 Sr1 C4 147.04(7) . . ?
O2 Sr1 C6 100.32(7) . . ?
O2 Sr1 C8 104.71(7) . . ?
O2 Sr1 C10 131.14(7) . . ?
O2 Sr1 C16 123.16(7) . . ?
C1 Sr1 I1 84.20(5) . . ?
C1 Sr1 C4 97.24(7) . . ?
C1 Sr1 C6 110.24(7) . . ?
C1 Sr1 C8 81.45(7) . . ?
C1 Sr1 C10 73.54(7) . . ?
C1 Sr1 C16 121.05(7) . . ?
C4 Sr1 I1 90.63(5) . . ?
C6 Sr1 I1 135.35(6) . . ?
C6 Sr1 C4 46.86(7) . . ?
C6 Sr1 C8 28.94(7) . . ?
C6 Sr1 C10 47.64(7) . . ?
C6 Sr1 C16 28.52(8) . . ?
C8 Sr1 I1 131.48(5) . . ?
C8 Sr1 C4 46.25(7) . . ?
C8 Sr1 C10 28.43(7) . . ?
C8 Sr1 C16 47.03(7) . . ?
C10 Sr1 I1 103.09(5) . . ?
C10 Sr1 C4 28.29(7) . . ?
C10 Sr1 C16 47.52(7) . . ?
C16 Sr1 I1 107.57(5) . . ?
C16 Sr1 C4 28.69(7) . . ?
C2 O1 Sr1 128.01(16) . . ?
C19 O1 Sr1 122.35(16) . . ?
C19 O1 C2 109.3(2) . . ?
C11 O2 Sr1 130.8(3) . . ?
C17 O2 Sr1 121.61(17) . . ?
C17 O2 C11 102.8(5) . . ?
C17 O2 C43 109.9(3) . . ?
C43 O2 Sr1 128.2(2) . . ?
C1 N1 C22 113.1(2) . . ?
C1 N1 C30 125.1(2) . . ?
C22 N1 C30 121.6(2) . . ?
C1 N2 C20 126.8(2) . . ?
C1 N2 C40 112.6(2) . . ?
C40 N2 C20 120.5(2) . . ?
N1 C1 Sr1 120.81(17) . . ?
N1 C1 N2 101.9(2) . . ?
N2 C1 Sr1 136.62(17) . . ?
O1 C2 H2A 110.5 . . ?
O1 C2 H2B 110.5 . . ?
O1 C2 C23 106.2(3) . . ?
H2A C2 H2B 108.7 . . ?
C23 C2 H2A 110.5 . . ?
C23 C2 H2B 110.5 . . ?
C28 C3 H3 119.1 . . ?
C28 C3 C42 121.8(3) . . ?
C42 C3 H3 119.1 . . ?
C10 C4 Sr1 74.93(14) . . ?
C10 C4 C12 131.9(2) . . ?
C10 C4 C16 109.3(2) . . ?
C12 C4 Sr1 115.66(17) . . ?
C12 C4 C16 118.8(2) . . ?
C16 C4 Sr1 74.95(14) . . ?
H5A C5 H5B 109.2 . . ?
C19 C5 H5A 111.3 . . ?
C19 C5 H5B 111.3 . . ?
C23 C5 H5A 111.3 . . ?
C23 C5 H5B 111.3 . . ?
C23 C5 C19 102.5(2) . . ?
C8 C6 Sr1 75.69(15) . . ?
C16 C6 Sr1 76.36(15) . . ?
C16 C6 C8 107.3(2) . . ?
C24 C6 Sr1 115.37(18) . . ?
C24 C6 C8 120.1(3) . . ?
C24 C6 C16 132.5(3) . . ?
C15 C7 H7 119.6 . . ?
C15 C7 C34 120.8(3) . . ?
C34 C7 H7 119.6 . . ?
C6 C8 Sr1 75.37(15) . . ?
C10 C8 Sr1 76.04(14) . . ?
C10 C8 C6 109.3(2) . . ?
C28 C8 Sr1 113.54(16) . . ?
C28 C8 C6 118.4(2) . . ?
C28 C8 C10 132.4(3) . . ?
C4 C10 Sr1 76.78(14) . . ?
C4 C10 C14 125.0(2) . . ?
C8 C10 Sr1 75.53(14) . . ?
C8 C10 C4 106.8(2) . . ?
C8 C10 C14 127.9(2) . . ?
C14 C10 Sr1 118.80(16) . . ?
O2 C11 H11A 111.3 . . ?
O2 C11 H11B 111.3 . . ?
H11A C11 H11B 109.2 . . ?
C45 C11 O2 102.1(9) . . ?
C45 C11 H11A 111.3 . . ?
C45 C11 H11B 111.3 . . ?
C4 C12 H12 120.4 . . ?
C18 C12 C4 119.3(3) . . ?
C18 C12 H12 120.4 . . ?
C10 C14 H14A 108.4 . . ?
C10 C14 H14B 108.4 . . ?
C10 C14 C30 115.7(2) . . ?
H14A C14 H14B 107.4 . . ?
C30 C14 H14A 108.4 . . ?
C30 C14 H14B 108.4 . . ?
C7 C15 H15 119.5 . . ?
C7 C15 C36 121.1(3) . . ?
C36 C15 H15 119.5 . . ?
C4 C16 Sr1 76.36(14) . . ?
C6 C16 Sr1 75.12(15) . . ?
C6 C16 C4 107.2(2) . . ?
C44 C16 Sr1 115.72(18) . . ?
C44 C16 C4 119.7(2) . . ?
C44 C16 C6 133.0(2) . . ?
O2 C17 H17A 110.4 . . ?
O2 C17 H17B 110.4 . . ?
O2 C17 C29 106.8(2) . . ?
H17A C17 H17B 108.6 . . ?
C29 C17 H17A 110.4 . . ?
C29 C17 H17B 110.4 . . ?
C12 C18 H18 119.1 . . ?
C12 C18 C46 121.7(3) . . ?
C46 C18 H18 119.1 . . ?
O1 C19 C5 105.0(2) . . ?
O1 C19 H19A 110.8 . . ?
O1 C19 H19B 110.8 . . ?
C5 C19 H19A 110.8 . . ?
C5 C19 H19B 110.8 . . ?
H19A C19 H19B 108.8 . . ?
C36 C20 N2 118.3(2) . . ?
C38 C20 N2 118.0(2) . . ?
C38 C20 C36 123.5(2) . . ?
H21A C21 H21B 109.3 . . ?
C29 C21 H21A 111.5 . . ?
C29 C21 H21B 111.5 . . ?
C43 C21 H21A 111.5 . . ?
C43 C21 H21B 111.5 . . ?
C43 C21 C29 101.5(5) . . ?
N1 C22 H22 126.9 . . ?
C40 C22 N1 106.2(2) . . ?
C40 C22 H22 126.9 . . ?
C2 C23 C5 101.9(2) . . ?
C2 C23 H23A 111.4 . . ?
C2 C23 H23B 111.4 . . ?
C5 C23 H23A 111.4 . . ?
C5 C23 H23B 111.4 . . ?
H23A C23 H23B 109.3 . . ?
C6 C24 H24 120.2 . . ?
C42 C24 C6 119.6(3) . . ?
C42 C24 H24 120.2 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C25 C26 H26 107.6 . . ?
C27 C26 C25 109.0(2) . . ?
C27 C26 H26 107.6 . . ?
C38 C26 C25 111.4(2) . . ?
C38 C26 H26 107.6 . . ?
C38 C26 C27 113.3(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C3 C28 C8 119.5(3) . . ?
C3 C28 H28 120.2 . . ?
C8 C28 H28 120.2 . . ?
C17 C29 C21 101.8(4) . . ?
C17 C29 H29A 111.4 . . ?
C17 C29 H29B 111.4 . . ?
C17 C29 H29C 110.5 . . ?
C17 C29 H29D 110.5 . . ?
C17 C29 C45 106.0(5) . . ?
C21 C29 H29A 111.4 . . ?
C21 C29 H29B 111.4 . . ?
H29A C29 H29B 109.3 . . ?
H29C C29 H29D 108.7 . . ?
C45 C29 H29C 110.5 . . ?
C45 C29 H29D 110.5 . . ?
N1 C30 C14 114.3(2) . . ?
N1 C30 H30A 108.7 . . ?
N1 C30 H30B 108.7 . . ?
C14 C30 H30A 108.7 . . ?
C14 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C36 C32 H32 107.4 . . ?
C36 C32 C37 111.7(2) . . ?
C36 C32 C41 113.4(3) . . ?
C37 C32 H32 107.4 . . ?
C41 C32 H32 107.4 . . ?
C41 C32 C37 109.3(3) . . ?
C7 C34 H34 119.6 . . ?
C7 C34 C38 120.9(3) . . ?
C38 C34 H34 119.6 . . ?
C15 C36 C20 116.9(3) . . ?
C15 C36 C32 120.8(3) . . ?
C20 C36 C32 122.3(2) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C20 C38 C26 122.3(2) . . ?
C20 C38 C34 116.8(3) . . ?
C34 C38 C26 120.8(3) . . ?
N2 C40 H40 126.9 . . ?
C22 C40 N2 106.1(2) . . ?
C22 C40 H40 126.9 . . ?
C32 C41 H41A 109.5 . . ?
C32 C41 H41B 109.5 . . ?
C32 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C3 C42 H42 119.7 . . ?
C24 C42 C3 120.5(3) . . ?
C24 C42 H42 119.7 . . ?
O2 C43 C21 104.5(5) . . ?
O2 C43 H43A 110.8 . . ?
O2 C43 H43B 110.8 . . ?
C21 C43 H43A 110.8 . . ?
C21 C43 H43B 110.8 . . ?
H43A C43 H43B 108.9 . . ?
C16 C44 H44 120.1 . . ?
C46 C44 C16 119.7(3) . . ?
C46 C44 H44 120.1 . . ?
C11 C45 C29 100.9(9) . . ?
C11 C45 H45A 111.6 . . ?
C11 C45 H45B 111.6 . . ?
C29 C45 H45A 111.6 . . ?
C29 C45 H45B 111.6 . . ?
H45A C45 H45B 109.4 . . ?
C18 C46 H46 119.6 . . ?
C44 C46 C18 120.7(3) . . ?
C44 C46 H46 119.6 . . ?
C13 C9 H9 120.3 . . ?
C13 C9 C35 119.4(3) . . ?
C35 C9 H9 120.3 . . ?
C9 C13 H13 119.8 . . ?
C9 C13 C33 120.4(3) . . ?
C33 C13 H13 119.8 . . ?
C33 C31 H31 120.1 . . ?
C39 C31 H31 120.1 . . ?
C39 C31 C33 119.9(3) . . ?
C13 C33 C31 119.9(3) . . ?
C13 C33 H33 120.0 . . ?
C31 C33 H33 120.0 . . ?
C9 C35 H35 119.6 . . ?
C39 C35 C9 120.8(3) . . ?
C39 C35 H35 119.6 . . ?
C31 C39 H39 120.2 . . ?
C35 C39 C31 119.6(3) . . ?
C35 C39 H39 120.2 . . ?
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
I1 Sr1 3.1884(3) . ?
Sr1 O1 2.5683(18) . ?
Sr1 O2 2.5153(19) . ?
Sr1 C1 2.755(3) . ?
Sr1 C4 2.927(2) . ?
Sr1 C6 2.892(3) . ?
Sr1 C8 2.897(2) . ?
Sr1 C10 2.903(2) . ?
Sr1 C16 2.908(3) . ?
O1 C2 1.453(4) . ?
O1 C19 1.447(3) . ?
O2 C11 1.520(9) . ?
O2 C17 1.437(4) . ?
O2 C43 1.443(5) . ?
N1 C1 1.362(3) . ?
N1 C22 1.383(3) . ?
N1 C30 1.477(3) . ?
N2 C1 1.368(3) . ?
N2 C20 1.446(3) . ?
N2 C40 1.390(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C23 1.511(4) . ?
C3 H3 0.9500 . ?
C3 C28 1.378(4) . ?
C3 C42 1.406(5) . ?
C4 C10 1.425(4) . ?
C4 C12 1.425(4) . ?
C4 C16 1.446(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C19 1.521(4) . ?
C5 C23 1.515(4) . ?
C6 C8 1.446(4) . ?
C6 C16 1.429(4) . ?
C6 C24 1.414(4) . ?
C7 H7 0.9500 . ?
C7 C15 1.376(5) . ?
C7 C34 1.385(5) . ?
C8 C10 1.424(3) . ?
C8 C28 1.417(4) . ?
C10 C14 1.500(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C45 1.514(13) . ?
C12 H12 0.9500 . ?
C12 C18 1.375(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C30 1.539(4) . ?
C15 H15 0.9500 . ?
C15 C36 1.399(4) . ?
C16 C44 1.416(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C29 1.516(4) . ?
C18 H18 0.9500 . ?
C18 C46 1.410(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C36 1.402(4) . ?
C20 C38 1.401(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C29 1.543(7) . ?
C21 C43 1.513(8) . ?
C22 H22 0.9500 . ?
C22 C40 1.348(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C42 1.373(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.540(4) . ?
C26 H26 1.0000 . ?
C26 C27 1.530(4) . ?
C26 C38 1.524(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C45 1.532(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 H32 1.0000 . ?
C32 C36 1.523(4) . ?
C32 C37 1.529(5) . ?
C32 C41 1.529(4) . ?
C34 H34 0.9500 . ?
C34 C38 1.401(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 0.9500 . ?
C44 C46 1.373(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46 0.9500 . ?
C9 H9 0.9500 . ?
C9 C13 1.377(5) . ?
C9 C35 1.380(5) . ?
C13 H13 0.9500 . ?
C13 C33 1.379(4) . ?
C31 H31 0.9500 . ?
C31 C33 1.386(5) . ?
C31 C39 1.381(5) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C35 C39 1.379(5) . ?
C39 H39 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
Sr1 O1 C2 C23 -176.57(17) . . . . ?
Sr1 O1 C19 C5 -159.2(2) . . . . ?
Sr1 O2 C11 C45 159.0(8) . . . . ?
Sr1 O2 C17 C29 -170.73(18) . . . . ?
Sr1 O2 C43 C21 -165.2(5) . . . . ?
Sr1 C4 C10 C8 -70.18(17) . . . . ?
Sr1 C4 C10 C14 116.1(2) . . . . ?
Sr1 C4 C12 C18 87.2(3) . . . . ?
Sr1 C4 C16 C6 69.40(18) . . . . ?
Sr1 C4 C16 C44 -112.1(2) . . . . ?
Sr1 C6 C8 C10 69.19(18) . . . . ?
Sr1 C6 C8 C28 -109.2(2) . . . . ?
Sr1 C6 C16 C4 -70.26(17) . . . . ?
Sr1 C6 C16 C44 111.5(3) . . . . ?
Sr1 C6 C24 C42 87.4(3) . . . . ?
Sr1 C8 C10 C4 71.05(18) . . . . ?
Sr1 C8 C10 C14 -115.4(3) . . . . ?
Sr1 C8 C28 C3 -87.8(3) . . . . ?
Sr1 C10 C14 C30 19.9(3) . . . . ?
Sr1 C16 C44 C46 -88.3(3) . . . . ?
O1 C2 C23 C5 -30.4(3) . . . . ?
O2 C11 C45 C29 41.2(16) . . . . ?
O2 C17 C29 C21 -25.4(4) . . . . ?
O2 C17 C29 C45 -5.7(8) . . . . ?
N1 C22 C40 N2 -0.4(3) . . . . ?
N2 C20 C36 C15 173.5(2) . . . . ?
N2 C20 C36 C32 -4.6(4) . . . . ?
N2 C20 C38 C26 2.9(4) . . . . ?
N2 C20 C38 C34 -174.0(2) . . . . ?
C1 N1 C22 C40 -0.1(3) . . . . ?
C1 N1 C30 C14 67.9(3) . . . . ?
C1 N2 C20 C36 81.4(3) . . . . ?
C1 N2 C20 C38 -102.9(3) . . . . ?
C1 N2 C40 C22 0.8(3) . . . . ?
C2 O1 C19 C5 14.5(4) . . . . ?
C4 C10 C14 C30 -73.9(3) . . . . ?
C4 C12 C18 C46 -0.6(4) . . . . ?
C4 C16 C44 C46 0.2(4) . . . . ?
C6 C8 C10 Sr1 -68.75(18) . . . . ?
C6 C8 C10 C4 2.3(3) . . . . ?
C6 C8 C10 C14 175.8(2) . . . . ?
C6 C8 C28 C3 -2.3(4) . . . . ?
C6 C16 C44 C46 178.3(3) . . . . ?
C6 C24 C42 C3 -1.5(4) . . . . ?
C7 C15 C36 C20 0.9(4) . . . . ?
C7 C15 C36 C32 179.0(3) . . . . ?
C7 C34 C38 C20 0.2(4) . . . . ?
C7 C34 C38 C26 -176.8(3) . . . . ?
C8 C6 C16 Sr1 70.00(18) . . . . ?
C8 C6 C16 C4 -0.3(3) . . . . ?
C8 C6 C16 C44 -178.5(3) . . . . ?
C8 C6 C24 C42 -0.3(4) . . . . ?
C8 C10 C14 C30 113.7(3) . . . . ?
C10 C4 C12 C18 179.7(3) . . . . ?
C10 C4 C16 Sr1 -67.69(18) . . . . ?
C10 C4 C16 C6 1.7(3) . . . . ?
C10 C4 C16 C44 -179.8(2) . . . . ?
C10 C8 C28 C3 179.8(3) . . . . ?
C10 C14 C30 N1 -79.1(3) . . . . ?
C11 O2 C17 C29 31.5(7) . . . . ?
C12 C4 C10 Sr1 -111.2(3) . . . . ?
C12 C4 C10 C8 178.7(3) . . . . ?
C12 C4 C10 C14 4.9(4) . . . . ?
C12 C4 C16 Sr1 111.3(2) . . . . ?
C12 C4 C16 C6 -179.3(2) . . . . ?
C12 C4 C16 C44 -0.7(4) . . . . ?
C12 C18 C46 C44 0.0(4) . . . . ?
C15 C7 C34 C38 -1.2(4) . . . . ?
C16 C4 C10 Sr1 67.71(18) . . . . ?
C16 C4 C10 C8 -2.5(3) . . . . ?
C16 C4 C10 C14 -176.2(2) . . . . ?
C16 C4 C12 C18 0.9(4) . . . . ?
C16 C6 C8 Sr1 -70.46(18) . . . . ?
C16 C6 C8 C10 -1.3(3) . . . . ?
C16 C6 C8 C28 -179.6(2) . . . . ?
C16 C6 C24 C42 -178.0(3) . . . . ?
C16 C44 C46 C18 0.2(4) . . . . ?
C17 O2 C11 C45 -46.2(14) . . . . ?
C17 O2 C43 C21 21.8(8) . . . . ?
C17 C29 C45 C11 -22.4(15) . . . . ?
C19 O1 C2 C23 10.1(4) . . . . ?
C19 C5 C23 C2 38.4(3) . . . . ?
C20 N2 C1 Sr1 -8.3(4) . . . . ?
C20 N2 C1 N1 -178.4(2) . . . . ?
C20 N2 C40 C22 178.6(2) . . . . ?
C22 N1 C1 Sr1 -171.53(16) . . . . ?
C22 N1 C1 N2 0.6(3) . . . . ?
C22 N1 C30 C14 -117.1(2) . . . . ?
C23 C5 C19 O1 -33.2(3) . . . . ?
C24 C6 C8 Sr1 111.3(2) . . . . ?
C24 C6 C8 C10 -179.5(2) . . . . ?
C24 C6 C8 C28 2.1(4) . . . . ?
C24 C6 C16 Sr1 -112.1(3) . . . . ?
C24 C6 C16 C4 177.7(3) . . . . ?
C24 C6 C16 C44 -0.6(5) . . . . ?
C25 C26 C38 C20 -98.7(3) . . . . ?
C25 C26 C38 C34 78.0(3) . . . . ?
C27 C26 C38 C20 138.0(3) . . . . ?
C27 C26 C38 C34 -45.3(4) . . . . ?
C28 C3 C42 C24 1.3(5) . . . . ?
C28 C8 C10 Sr1 109.3(3) . . . . ?
C28 C8 C10 C4 -179.7(3) . . . . ?
C28 C8 C10 C14 -6.2(5) . . . . ?
C29 C21 C43 O2 -36.7(9) . . . . ?
C30 N1 C1 Sr1 3.8(3) . . . . ?
C30 N1 C1 N2 175.9(2) . . . . ?
C30 N1 C22 C40 -175.6(2) . . . . ?
C34 C7 C15 C36 0.7(5) . . . . ?
C36 C20 C38 C26 178.3(3) . . . . ?
C36 C20 C38 C34 1.4(4) . . . . ?
C37 C32 C36 C15 -83.0(3) . . . . ?
C37 C32 C36 C20 95.1(3) . . . . ?
C38 C20 C36 C15 -2.0(4) . . . . ?
C38 C20 C36 C32 179.9(3) . . . . ?
C40 N2 C1 Sr1 169.29(19) . . . . ?
C40 N2 C1 N1 -0.9(3) . . . . ?
C40 N2 C20 C36 -96.0(3) . . . . ?
C40 N2 C20 C38 79.7(3) . . . . ?
C41 C32 C36 C15 41.1(4) . . . . ?
C41 C32 C36 C20 -140.9(3) . . . . ?
C42 C3 C28 C8 0.6(4) . . . . ?
C43 O2 C17 C29 2.8(5) . . . . ?
C43 C21 C29 C17 37.5(8) . . . . ?
C9 C13 C33 C31 -0.8(5) . . . . ?
C9 C35 C39 C31 -0.6(5) . . . . ?
C13 C9 C35 C39 -0.4(5) . . . . ?
C33 C31 C39 C35 0.8(5) . . . . ?
C35 C9 C13 C33 1.1(5) . . . . ?
C39 C31 C33 C13 -0.1(5) . . . . ?
