#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:17:54 +0300 (Sun, 05 May 2024) $
#$Revision: 291553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/28/7132866.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_7132866
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         'C40 H57 N3 O Si2 Sr'
_chemical_formula_sum            'C40 H57 N3 O Si2 Sr'
_chemical_formula_weight         739.68
_chemical_name_systematic        SM-465
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-03-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.9360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.9542(3)
_cell_length_b                   9.94500(10)
_cell_length_c                   37.2321(4)
_cell_measurement_reflns_used    7203
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      66.599
_cell_measurement_theta_min      4.006
_cell_volume                     8172.69(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7203
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         4.006
_exptl_absorpt_coefficient_mu    2.633
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7203
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1114P)²+54.3590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6833
_reflns_number_total             7203
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00397g2.cif
_cod_data_source_block           sm-465_auto_tw
_cod_depositor_comments
'Adding full bibliography for 7132864--7132867.cif.'
_cod_database_code               7132866
_shelx_shelxl_version_number     2019/3
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8332(14)
 0.1668(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 C27, C26
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C26, C25, C27
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
4.a Ternary CH refined with riding coordinates:
 C28(H28)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C37(H37A,H37B), C40(H40A,H40B), C39(H39A,H39B),
 C38(H38A,H38B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C2(H2), C15(H15), C11(H11), C23(H23), C18(H18), C13(H13), C3(H3),
 C12(H12), C17(H17), C16(H16), C22(H22), C21(H21)
4.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C31(H31A,H31B,H31C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C), C26(H26A,H26B,H26C), C35(H35A,H35B,H35C), C30(H30A,H30B,H30C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Sr1 Sr 0.23441(2) 0.47191(4) 0.63349(2) 0.01621(15) Uani 1 1 d . . . . .
Si1 Si 0.11859(6) 0.55947(13) 0.55177(3) 0.0202(3) Uani 1 1 d . . . . .
Si2 Si 0.12015(6) 0.26936(14) 0.57604(4) 0.0254(3) Uani 1 1 d . . . . .
N2 N 0.32633(17) 0.2475(4) 0.70711(10) 0.0163(8) Uani 1 1 d . . . . .
N1 N 0.38783(16) 0.2813(4) 0.67461(10) 0.0158(8) Uani 1 1 d . . . . .
O1 O 0.29572(16) 0.5243(3) 0.58871(10) 0.0251(8) Uani 1 1 d . . . . .
N3 N 0.14794(17) 0.4268(4) 0.57897(10) 0.0208(8) Uani 1 1 d . . . . .
C9 C 0.2273(2) 0.7040(4) 0.67975(12) 0.0172(9) Uani 1 1 d . . . . .
C14 C 0.2463(2) 0.8274(5) 0.66779(13) 0.0213(9) Uani 1 1 d . . . . .
H14 H 0.217592 0.885197 0.651865 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4182(2) 0.2019(5) 0.70409(13) 0.0207(9) Uani 1 1 d . . . . .
H2 H 0.458250 0.167968 0.708731 0.025 Uiso 1 1 calc R U . . .
C15 C 0.1097(2) 0.6862(5) 0.65652(13) 0.0212(10) Uani 1 1 d . . . . .
H15 H 0.103643 0.768515 0.643046 0.025 Uiso 1 1 calc R U . . .
C1 C 0.32946(19) 0.3105(4) 0.67532(12) 0.0151(9) Uani 1 1 d . . . . .
C11 C 0.3332(2) 0.6551(5) 0.71451(13) 0.0247(10) Uani 1 1 d . . . . .
H11 H 0.363184 0.597997 0.729679 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3968(2) 0.2350(5) 0.61200(13) 0.0188(9) Uani 1 1 d . . . . .
C19 C 0.41322(19) 0.3149(5) 0.64423(12) 0.0163(9) Uani 1 1 d . . . . .
C8 C 0.1686(2) 0.6434(5) 0.67490(12) 0.0180(9) Uani 1 1 d . . . . .
C7 C 0.1785(2) 0.5185(4) 0.69536(12) 0.0177(9) Uani 1 1 d . . . . .
C4 C 0.2737(2) 0.2516(5) 0.72246(12) 0.0184(9) Uani 1 1 d . . . . .
H4A H 0.278194 0.181066 0.741784 0.022 Uiso 1 1 calc R U . . .
H4B H 0.236467 0.232025 0.702285 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2414(2) 0.5000(5) 0.71249(12) 0.0173(9) Uani 1 1 d . . . . .
C23 C 0.4232(2) 0.2662(5) 0.58328(13) 0.0217(10) Uani 1 1 d . . . . .
H23 H 0.412968 0.214272 0.561010 0.026 Uiso 1 1 calc R U . . .
C20 C 0.4556(2) 0.4204(5) 0.64874(13) 0.0211(10) Uani 1 1 d . . . . .
C10 C 0.2712(2) 0.6153(5) 0.70383(12) 0.0182(9) Uani 1 1 d . . . . .
C18 C 0.1268(2) 0.4400(5) 0.69625(13) 0.0207(9) Uani 1 1 d . . . . .
H18 H 0.131684 0.356873 0.709327 0.025 Uiso 1 1 calc R U . . .
C13 C 0.3064(2) 0.8635(5) 0.67924(14) 0.0275(11) Uani 1 1 d . . . . .
H13 H 0.319132 0.946732 0.671368 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3793(2) 0.1818(5) 0.72515(12) 0.0193(9) Uani 1 1 d . . . . .
H3 H 0.386973 0.132394 0.747809 0.023 Uiso 1 1 calc R U . . .
C28 C 0.4771(2) 0.4988(5) 0.68534(14) 0.0252(10) Uani 1 1 d . . . . .
H28 H 0.445935 0.488385 0.699394 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2672(2) 0.3890(5) 0.73970(12) 0.0204(10) Uani 1 1 d . . . . .
H5A H 0.240938 0.377987 0.756623 0.024 Uiso 1 1 calc R U . . .
H5B H 0.307632 0.417464 0.755158 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3492(2) 0.7774(5) 0.70262(14) 0.0276(11) Uani 1 1 d . . . . .
H12 H 0.390407 0.804585 0.710457 0.033 Uiso 1 1 calc R U . . .
C17 C 0.0699(2) 0.4862(5) 0.67789(15) 0.0251(10) Uani 1 1 d . . . . .
H17 H 0.035629 0.433927 0.678574 0.030 Uiso 1 1 calc R U . . .
C33 C 0.0373(2) 0.6007(6) 0.54927(15) 0.0309(12) Uani 1 1 d . . . . .
H33A H 0.010802 0.528830 0.535912 0.046 Uiso 1 1 calc R U . . .
H33B H 0.025966 0.685911 0.535977 0.046 Uiso 1 1 calc R U . . .
H33C H 0.032790 0.608607 0.574613 0.046 Uiso 1 1 calc R U . . .
C25 C 0.3575(2) 0.1111(5) 0.60966(14) 0.0231(9) Uani 1 1 d . . . . .
C31 C 0.1204(2) 0.5407(5) 0.50158(14) 0.0279(11) Uani 1 1 d . . . . .
H31A H 0.162463 0.542882 0.500353 0.042 Uiso 1 1 calc R U . . .
H31B H 0.097737 0.614685 0.486690 0.042 Uiso 1 1 calc R U . . .
H31C H 0.101834 0.454828 0.491673 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0610(2) 0.6094(5) 0.65801(14) 0.0273(11) Uani 1 1 d . . . . .
H16 H 0.021080 0.638734 0.645714 0.033 Uiso 1 1 calc R U . . .
C29 C 0.5369(3) 0.4406(6) 0.70929(15) 0.0349(12) Uani 1 1 d . . . . .
H29A H 0.532114 0.343928 0.712726 0.052 Uiso 1 1 calc R U . . .
H29B H 0.548016 0.485230 0.733696 0.052 Uiso 1 1 calc R U . . .
H29C H 0.568712 0.455409 0.696783 0.052 Uiso 1 1 calc R U . . .
C37 C 0.2871(3) 0.4739(5) 0.55093(14) 0.0274(11) Uani 1 1 d . . . . .
H37A H 0.245211 0.440183 0.540552 0.033 Uiso 1 1 calc R U . . .
H37B H 0.315822 0.400058 0.550562 0.033 Uiso 1 1 calc R U . . .
C22 C 0.4638(2) 0.3710(5) 0.58675(13) 0.0237(10) Uani 1 1 d . . . . .
H22 H 0.480392 0.391919 0.566686 0.028 Uiso 1 1 calc R U . . .
C32 C 0.1628(2) 0.7171(5) 0.56953(15) 0.0280(11) Uani 1 1 d . . . . .
H32A H 0.158865 0.738663 0.594436 0.042 Uiso 1 1 calc R U . . .
H32B H 0.146917 0.791683 0.552454 0.042 Uiso 1 1 calc R U . . .
H32C H 0.205611 0.702773 0.570921 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4806(2) 0.4462(5) 0.61962(15) 0.0244(10) Uani 1 1 d . . . . .
H21 H 0.509616 0.516144 0.622024 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3051(3) 0.1058(7) 0.57404(16) 0.0384(13) Uani 1 1 d . . . . .
H26A H 0.280334 0.187064 0.572293 0.058 Uiso 1 1 calc R U . . .
H26B H 0.280074 0.026411 0.574708 0.058 Uiso 1 1 calc R U . . .
H26C H 0.321179 0.100370 0.552283 0.058 Uiso 1 1 calc R U . . .
C35 C 0.1629(3) 0.1734(6) 0.61906(16) 0.0380(13) Uani 1 1 d . . . . .
H35A H 0.206430 0.178118 0.621509 0.057 Uiso 1 1 calc R U . . .
H35B H 0.149825 0.079193 0.616747 0.057 Uiso 1 1 calc R U . . .
H35C H 0.154482 0.213111 0.641207 0.057 Uiso 1 1 calc R U . . .
C40 C 0.3354(3) 0.6405(6) 0.59417(16) 0.0333(12) Uani 1 1 d . . . . .
H40A H 0.373644 0.621643 0.613619 0.040 Uiso 1 1 calc R U . . .
H40B H 0.315602 0.719139 0.602111 0.040 Uiso 1 1 calc R U . . .
C30 C 0.4854(3) 0.6494(6) 0.67946(16) 0.0363(13) Uani 1 1 d . . . . .
H30A H 0.517562 0.662124 0.667094 0.054 Uiso 1 1 calc R U . . .
H30B H 0.496483 0.695152 0.703695 0.054 Uiso 1 1 calc R U . . .
H30C H 0.447417 0.687066 0.663818 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3482(4) 0.6684(7) 0.55691(19) 0.0530(18) Uani 1 1 d . . . . .
H39A H 0.346081 0.765923 0.551406 0.064 Uiso 1 1 calc R U . . .
H39B H 0.388733 0.634598 0.556852 0.064 Uiso 1 1 calc R U . . .
C34 C 0.0380(3) 0.2549(7) 0.5750(2) 0.0474(16) Uani 1 1 d . . . . .
H34A H 0.031761 0.295425 0.597654 0.071 Uiso 1 1 calc R U . . .
H34B H 0.026365 0.159889 0.573792 0.071 Uiso 1 1 calc R U . . .
H34C H 0.013045 0.302027 0.552998 0.071 Uiso 1 1 calc R U . . .
C38 C 0.2989(3) 0.5933(7) 0.52889(17) 0.0429(15) Uani 1 1 d . . . . .
H38A H 0.312851 0.564266 0.507181 0.052 Uiso 1 1 calc R U . . .
H38B H 0.262182 0.649445 0.519974 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1281(3) 0.1706(6) 0.53399(17) 0.0432(15) Uani 1 1 d . . . . .
H36A H 0.100608 0.207841 0.511210 0.065 Uiso 1 1 calc R U . . .
H36B H 0.117765 0.076118 0.536611 0.065 Uiso 1 1 calc R U . . .
H36C H 0.169920 0.176752 0.532439 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3969(3) -0.0137(5) 0.6140(2) 0.0440(15) Uani 1 1 d . . . . .
H27A H 0.418626 -0.014084 0.594715 0.066 Uiso 1 1 calc R U . . .
H27B H 0.371310 -0.094053 0.611290 0.066 Uiso 1 1 calc R U . . .
H27C H 0.426132 -0.013650 0.638737 0.066 Uiso 1 1 calc R U . . .
H25 H 0.340(3) 0.114(6) 0.6300(17) 0.033(16) 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 0.0181 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'
Si Si 0.2541 0.3302 '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'
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 C9 111.14(12) . . ?
O1 Sr1 C1 89.72(12) . . ?
O1 Sr1 C8 132.95(12) . . ?
O1 Sr1 C7 157.41(13) . . ?
O1 Sr1 C6 139.78(13) . . ?
O1 Sr1 C10 114.84(12) . . ?
N3 Sr1 O1 87.84(12) . . ?
N3 Sr1 C9 117.98(13) . . ?
N3 Sr1 C1 132.93(13) . . ?
N3 Sr1 C8 97.04(13) . . ?
N3 Sr1 C7 104.26(13) . . ?
N3 Sr1 C6 131.20(13) . . ?
N3 Sr1 C10 143.61(13) . . ?
C9 Sr1 C8 28.33(12) . . ?
C9 Sr1 C7 46.35(12) . . ?
C9 Sr1 C6 47.42(12) . . ?
C1 Sr1 C9 106.63(13) . . ?
C1 Sr1 C8 117.90(12) . . ?
C1 Sr1 C7 95.43(12) . . ?
C1 Sr1 C6 71.11(12) . . ?
C1 Sr1 C10 77.92(12) . . ?
C7 Sr1 C8 28.09(12) . . ?
C6 Sr1 C8 46.93(12) . . ?
C6 Sr1 C7 27.96(13) . . ?
C10 Sr1 C9 28.92(12) . . ?
C10 Sr1 C8 46.59(12) . . ?
C10 Sr1 C7 45.70(13) . . ?
C10 Sr1 C6 28.22(13) . . ?
N3 Si1 C33 115.2(2) . . ?
N3 Si1 C31 113.8(2) . . ?
N3 Si1 C32 110.6(2) . . ?
C33 Si1 C31 105.2(2) . . ?
C32 Si1 C33 105.5(2) . . ?
C32 Si1 C31 105.8(2) . . ?
N3 Si2 C35 108.4(2) . . ?
N3 Si2 C34 115.6(3) . . ?
N3 Si2 C36 114.5(3) . . ?
C35 Si2 C36 107.0(3) . . ?
C34 Si2 C35 105.2(3) . . ?
C34 Si2 C36 105.4(3) . . ?
C1 N2 C4 124.8(4) . . ?
C1 N2 C3 113.1(4) . . ?
C3 N2 C4 122.1(4) . . ?
C2 N1 C1 112.8(4) . . ?
C2 N1 C19 122.1(4) . . ?
C1 N1 C19 124.7(4) . . ?
C37 O1 Sr1 128.1(3) . . ?
C40 O1 Sr1 121.1(3) . . ?
C40 O1 C37 108.9(4) . . ?
Si1 N3 Sr1 116.8(2) . . ?
Si2 N3 Sr1 115.40(19) . . ?
Si2 N3 Si1 127.4(2) . . ?
C14 C9 Sr1 115.4(3) . . ?
C14 C9 C8 133.0(4) . . ?
C14 C9 C10 120.0(4) . . ?
C8 C9 Sr1 78.3(3) . . ?
C8 C9 C10 106.9(4) . . ?
C10 C9 Sr1 75.0(2) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
N1 C2 H2 127.0 . . ?
C3 C2 N1 106.1(4) . . ?
C3 C2 H2 127.0 . . ?
C8 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C8 120.0(4) . . ?
N2 C1 Sr1 121.8(3) . . ?
N2 C1 N1 101.7(4) . . ?
N1 C1 Sr1 136.1(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.3(5) . . ?
C19 C24 C25 121.7(4) . . ?
C23 C24 C19 117.2(4) . . ?
C23 C24 C25 120.8(4) . . ?
C24 C19 N1 117.9(4) . . ?
C24 C19 C20 122.6(4) . . ?
C20 C19 N1 119.4(4) . . ?
C9 C8 Sr1 73.4(2) . . ?
C15 C8 Sr1 118.7(3) . . ?
C15 C8 C9 132.5(4) . . ?
C15 C8 C7 120.7(4) . . ?
C7 C8 Sr1 75.6(2) . . ?
C7 C8 C9 106.7(4) . . ?
C8 C7 Sr1 76.3(2) . . ?
C6 C7 Sr1 74.1(2) . . ?
C6 C7 C8 110.0(4) . . ?
C6 C7 C18 131.8(4) . . ?
C18 C7 Sr1 118.1(3) . . ?
C18 C7 C8 118.1(4) . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
N2 C4 C5 111.8(4) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C7 C6 Sr1 78.0(3) . . ?
C7 C6 C5 124.1(4) . . ?
C10 C6 Sr1 75.2(2) . . ?
C10 C6 C7 106.7(4) . . ?
C10 C6 C5 128.4(4) . . ?
C5 C6 Sr1 120.8(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C19 C20 C28 121.9(4) . . ?
C21 C20 C19 117.8(4) . . ?
C21 C20 C28 120.1(4) . . ?
C9 C10 Sr1 76.1(2) . . ?
C11 C10 Sr1 114.2(3) . . ?
C11 C10 C9 118.4(4) . . ?
C6 C10 Sr1 76.6(3) . . ?
C6 C10 C9 109.6(4) . . ?
C6 C10 C11 132.0(4) . . ?
C7 C18 H18 120.4 . . ?
C17 C18 C7 119.1(4) . . ?
C17 C18 H18 120.4 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.1(5) . . ?
C12 C13 H13 119.9 . . ?
N2 C3 H3 126.9 . . ?
C2 C3 N2 106.3(4) . . ?
C2 C3 H3 126.9 . . ?
C20 C28 H28 108.1 . . ?
C20 C28 C29 110.1(4) . . ?
C20 C28 C30 113.1(4) . . ?
C29 C28 H28 108.1 . . ?
C29 C28 C30 109.0(5) . . ?
C30 C28 H28 108.1 . . ?
C4 C5 H5A 108.3 . . ?
C4 C5 H5B 108.3 . . ?
C6 C5 C4 115.9(4) . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C11 C12 C13 122.2(5) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C18 C17 H17 119.0 . . ?
C18 C17 C16 122.0(5) . . ?
C16 C17 H17 119.0 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 C25 C26 113.1(4) . . ?
C24 C25 C27 109.4(4) . . ?
C24 C25 H25 107(4) . . ?
C26 C25 H25 107(4) . . ?
C27 C25 C26 111.6(5) . . ?
C27 C25 H25 108(4) . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C37 H37A 110.8 . . ?
O1 C37 H37B 110.8 . . ?
O1 C37 C38 104.9(4) . . ?
H37A C37 H37B 108.8 . . ?
C38 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C40 H40A 110.4 . . ?
O1 C40 H40B 110.4 . . ?
O1 C40 C39 106.8(5) . . ?
H40A C40 H40B 108.6 . . ?
C39 C40 H40A 110.4 . . ?
C39 C40 H40B 110.4 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C40 C39 H39A 110.9 . . ?
C40 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
C38 C39 C40 104.2(5) . . ?
C38 C39 H39A 110.9 . . ?
C38 C39 H39B 110.9 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C38 H38A 111.1 . . ?
C37 C38 H38B 111.1 . . ?
C39 C38 C37 103.1(5) . . ?
C39 C38 H38A 111.1 . . ?
C39 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 2.514(3) . ?
Sr1 N3 2.460(4) . ?
Sr1 C9 2.911(4) . ?
Sr1 C1 2.810(4) . ?
Sr1 C8 2.975(4) . ?
Sr1 C7 2.965(4) . ?
Sr1 C6 2.915(4) . ?
Sr1 C10 2.896(4) . ?
Si1 N3 1.687(4) . ?
Si1 C33 1.888(5) . ?
Si1 C31 1.889(5) . ?
Si1 C32 1.886(5) . ?
Si2 N3 1.683(4) . ?
Si2 C35 1.891(6) . ?
Si2 C34 1.881(6) . ?
Si2 C36 1.899(6) . ?
N2 C1 1.359(6) . ?
N2 C4 1.472(6) . ?
N2 C3 1.382(6) . ?
N1 C2 1.376(6) . ?
N1 C1 1.378(5) . ?
N1 C19 1.446(6) . ?
O1 C37 1.455(6) . ?
O1 C40 1.451(6) . ?
C9 C14 1.415(7) . ?
C9 C8 1.442(6) . ?
C9 C10 1.450(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.375(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.354(7) . ?
C15 H15 0.9500 . ?
C15 C8 1.403(6) . ?
C15 C16 1.368(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.424(7) . ?
C11 C12 1.378(8) . ?
C24 C19 1.402(7) . ?
C24 C23 1.401(7) . ?
C24 C25 1.516(7) . ?
C19 C20 1.409(6) . ?
C8 C7 1.442(6) . ?
C7 C6 1.421(7) . ?
C7 C18 1.428(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.534(6) . ?
C6 C10 1.417(7) . ?
C6 C5 1.505(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.380(7) . ?
C20 C28 1.530(6) . ?
C20 C21 1.383(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.376(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.409(8) . ?
C3 H3 0.9500 . ?
C28 H28 1.0000 . ?
C28 C29 1.530(8) . ?
C28 C30 1.533(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C12 H12 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.417(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C25 C26 1.528(7) . ?
C25 C27 1.518(7) . ?
C25 H25 0.95(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C16 H16 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.511(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.395(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C21 H21 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.520(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.508(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 C37 C38 140.0(4) . . . . ?
Sr1 O1 C40 C39 -161.5(4) . . . . ?
Sr1 C9 C14 C13 -87.2(5) . . . . ?
Sr1 C9 C8 C15 -113.9(5) . . . . ?
Sr1 C9 C8 C7 68.8(3) . . . . ?
Sr1 C9 C10 C11 110.3(4) . . . . ?
Sr1 C9 C10 C6 -70.0(3) . . . . ?
Sr1 C8 C7 C6 67.1(3) . . . . ?
Sr1 C8 C7 C18 -114.9(4) . . . . ?
Sr1 C7 C6 C10 70.3(3) . . . . ?
Sr1 C7 C6 C5 -119.2(4) . . . . ?
Sr1 C7 C18 C17 -89.4(5) . . . . ?
Sr1 C6 C10 C9 69.7(3) . . . . ?
Sr1 C6 C10 C11 -110.7(5) . . . . ?
Sr1 C6 C5 C4 -15.1(5) . . . . ?
N2 C4 C5 C6 76.8(5) . . . . ?
N1 C2 C3 N2 1.3(5) . . . . ?
N1 C19 C20 C28 1.7(7) . . . . ?
N1 C19 C20 C21 177.6(4) . . . . ?
O1 C37 C38 C39 34.6(6) . . . . ?
O1 C40 C39 C38 17.7(7) . . . . ?
C9 C14 C13 C12 0.5(7) . . . . ?
C9 C8 C7 Sr1 -67.3(3) . . . . ?
C9 C8 C7 C6 -0.3(5) . . . . ?
C9 C8 C7 C18 177.8(4) . . . . ?
C14 C9 C8 Sr1 113.9(5) . . . . ?
C14 C9 C8 C15 0.0(9) . . . . ?
C14 C9 C8 C7 -177.2(5) . . . . ?
C14 C9 C10 Sr1 -111.0(4) . . . . ?
C14 C9 C10 C11 -0.7(6) . . . . ?
C14 C9 C10 C6 179.0(4) . . . . ?
C14 C13 C12 C11 0.7(7) . . . . ?
C2 N1 C1 Sr1 174.9(3) . . . . ?
C2 N1 C1 N2 1.3(5) . . . . ?
C2 N1 C19 C24 95.2(5) . . . . ?
C2 N1 C19 C20 -81.4(6) . . . . ?
C15 C8 C7 Sr1 115.0(4) . . . . ?
C15 C8 C7 C6 -177.9(4) . . . . ?
C15 C8 C7 C18 0.2(6) . . . . ?
C1 N2 C4 C5 -72.9(5) . . . . ?
C1 N2 C3 C2 -0.6(5) . . . . ?
C1 N1 C2 C3 -1.7(5) . . . . ?
C1 N1 C19 C24 -77.0(6) . . . . ?
C1 N1 C19 C20 106.5(5) . . . . ?
C24 C19 C20 C28 -174.7(4) . . . . ?
C24 C19 C20 C21 1.2(7) . . . . ?
C24 C23 C22 C21 1.6(7) . . . . ?
C19 N1 C2 C3 -174.7(4) . . . . ?
C19 N1 C1 Sr1 -12.3(7) . . . . ?
C19 N1 C1 N2 174.1(4) . . . . ?
C19 C24 C23 C22 0.2(7) . . . . ?
C19 C24 C25 C26 131.5(5) . . . . ?
C19 C24 C25 C27 -103.4(5) . . . . ?
C19 C20 C28 C29 96.1(5) . . . . ?
C19 C20 C28 C30 -141.6(5) . . . . ?
C19 C20 C21 C22 0.7(7) . . . . ?
C8 C9 C14 C13 175.0(5) . . . . ?
C8 C9 C10 Sr1 72.5(3) . . . . ?
C8 C9 C10 C11 -177.2(4) . . . . ?
C8 C9 C10 C6 2.4(5) . . . . ?
C8 C15 C16 C17 -0.4(7) . . . . ?
C8 C7 C6 Sr1 -68.5(3) . . . . ?
C8 C7 C6 C10 1.8(5) . . . . ?
C8 C7 C6 C5 172.3(4) . . . . ?
C8 C7 C18 C17 -0.4(6) . . . . ?
C7 C6 C10 Sr1 -72.3(3) . . . . ?
C7 C6 C10 C9 -2.6(5) . . . . ?
C7 C6 C10 C11 177.0(5) . . . . ?
C7 C6 C5 C4 81.3(5) . . . . ?
C7 C18 C17 C16 0.2(7) . . . . ?
C4 N2 C1 Sr1 2.2(6) . . . . ?
C4 N2 C1 N1 177.0(4) . . . . ?
C4 N2 C3 C2 -178.1(4) . . . . ?
C6 C7 C18 C17 177.2(5) . . . . ?
C23 C24 C19 N1 -178.1(4) . . . . ?
C23 C24 C19 C20 -1.7(7) . . . . ?
C23 C24 C25 C26 -55.0(6) . . . . ?
C23 C24 C25 C27 70.0(6) . . . . ?
C23 C22 C21 C20 -2.1(8) . . . . ?
C10 C9 C14 C13 -0.5(7) . . . . ?
C10 C9 C8 Sr1 -70.1(3) . . . . ?
C10 C9 C8 C15 175.9(5) . . . . ?
C10 C9 C8 C7 -1.3(5) . . . . ?
C10 C11 C12 C13 -1.8(7) . . . . ?
C10 C6 C5 C4 -110.3(5) . . . . ?
C18 C7 C6 Sr1 113.7(5) . . . . ?
C18 C7 C6 C10 -176.0(5) . . . . ?
C18 C7 C6 C5 -5.4(8) . . . . ?
C18 C17 C16 C15 0.2(8) . . . . ?
C3 N2 C1 Sr1 -175.2(3) . . . . ?
C3 N2 C1 N1 -0.4(5) . . . . ?
C3 N2 C4 C5 104.3(5) . . . . ?
C28 C20 C21 C22 176.7(5) . . . . ?
C5 C6 C10 Sr1 117.7(4) . . . . ?
C5 C6 C10 C9 -172.6(4) . . . . ?
C5 C6 C10 C11 7.0(8) . . . . ?
C12 C11 C10 Sr1 88.6(5) . . . . ?
C12 C11 C10 C9 1.8(7) . . . . ?
C12 C11 C10 C6 -177.8(5) . . . . ?
C33 Si1 N3 Sr1 -117.4(2) . . . . ?
C33 Si1 N3 Si2 55.1(4) . . . . ?
C25 C24 C19 N1 -4.4(6) . . . . ?
C25 C24 C19 C20 172.0(4) . . . . ?
C25 C24 C23 C22 -173.5(4) . . . . ?
C31 Si1 N3 Sr1 121.0(2) . . . . ?
C31 Si1 N3 Si2 -66.5(4) . . . . ?
C16 C15 C8 Sr1 89.9(5) . . . . ?
C16 C15 C8 C9 -176.7(5) . . . . ?
C16 C15 C8 C7 0.2(7) . . . . ?
C37 O1 C40 C39 4.1(6) . . . . ?
C32 Si1 N3 Sr1 2.0(3) . . . . ?
C32 Si1 N3 Si2 174.5(3) . . . . ?
C21 C20 C28 C29 -79.7(6) . . . . ?
C21 C20 C28 C30 42.6(7) . . . . ?
C35 Si2 N3 Sr1 3.5(3) . . . . ?
C35 Si2 N3 Si1 -169.1(3) . . . . ?
C40 O1 C37 C38 -24.3(6) . . . . ?
C40 C39 C38 C37 -31.7(7) . . . . ?
C34 Si2 N3 Sr1 121.3(3) . . . . ?
C34 Si2 N3 Si1 -51.3(4) . . . . ?
C36 Si2 N3 Sr1 -115.9(3) . . . . ?
C36 Si2 N3 Si1 71.5(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8332(14)
2 0.1668(14)
