#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:48:09 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704199.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_7704199
loop_
_publ_author_name
'Dawkins, Michael J. C.'
'Simonov, Alexandr N.'
'Jones, Cameron'
_publ_section_title
;
 2,6-Diiminopyridine complexes of group 2 metals: synthesis,
 characterisation and redox behaviour.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6627
_journal_page_last               6634
_journal_paper_doi               10.1039/d0dt01278e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C100 H110 N6 Sr2'
_chemical_formula_weight         1571.17
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-04-06 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                91.27(3)
_cell_angle_beta                 108.93(3)
_cell_angle_gamma                96.40(3)
_cell_formula_units_Z            1
_cell_length_a                   10.582(2)
_cell_length_b                   14.100(3)
_cell_length_c                   14.769(3)
_cell_measurement_reflns_used    9377
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.91
_cell_volume                     2067.5(8)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35908
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.248
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.914
_diffrn_source                   'Australian Synchrotron'
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.007
_exptl_crystal_size_min          0.007
_refine_diff_density_max         0.477
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0359
_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)+(0.0446P)²+1.5710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8458
_reflns_number_total             9377
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01278e2.cif
_cod_data_source_block           Cj1413
_cod_depositor_comments
'Adding full bibliography for 7704198--7704205.cif.'
_cod_original_cell_volume        2067.4(8)
_cod_database_code               7704199
_shelx_shelxl_version_number     2016/6
_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   0.987
_shelx_estimated_absorpt_t_max   0.999
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 0.50039(2) 0.41094(2) 0.59181(2) 0.01402(6) Uani 1 1 d . . . . .
N1 N 0.27459(15) 0.33202(11) 0.47911(11) 0.0156(3) Uani 1 1 d . . . . .
C1 C 0.23236(18) 0.35656(13) 0.38456(13) 0.0164(3) Uani 1 1 d . . . . .
N2 N 0.47053(15) 0.40836(11) 0.40452(11) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.09564(19) 0.32332(14) 0.32612(13) 0.0198(4) Uani 1 1 d . . . . .
H2 H 0.064675 0.339150 0.261037 0.024 Uiso 1 1 calc R U . . .
N3 N 0.34082(16) 0.30531(11) 0.67165(11) 0.0172(3) Uani 1 1 d . . . . .
C3 C 0.01024(19) 0.26996(14) 0.36195(14) 0.0209(4) Uani 1 1 d . . . . .
H3 H -0.080110 0.250157 0.322601 0.025 Uiso 1 1 calc R U . . .
C4 C 0.05586(19) 0.24393(14) 0.45777(14) 0.0205(4) Uani 1 1 d . . . . .
H4 H -0.001516 0.205585 0.484152 0.025 Uiso 1 1 calc R U . . .
C5 C 0.18721(18) 0.27653(13) 0.51145(13) 0.0171(3) Uani 1 1 d . . . . .
C6 C 0.32892(18) 0.40523(13) 0.34935(12) 0.0155(3) Uani 1 1 d . . . . .
C7 C 0.29757(18) 0.44776(13) 0.25685(13) 0.0170(3) Uani 1 1 d . . . . .
C8 C 0.1712(2) 0.47839(14) 0.20573(13) 0.0205(4) Uani 1 1 d . . . . .
H8 H 0.100891 0.471835 0.232824 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1486(2) 0.51754(15) 0.11732(14) 0.0240(4) Uani 1 1 d . . . . .
H9 H 0.061787 0.534303 0.083904 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2495(2) 0.53279(15) 0.07661(14) 0.0268(4) Uani 1 1 d . . . . .
H10 H 0.233261 0.560667 0.016541 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3747(2) 0.50638(15) 0.12563(14) 0.0250(4) Uani 1 1 d . . . . .
H11 H 0.445618 0.517076 0.099327 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3980(2) 0.46429(14) 0.21315(13) 0.0209(4) Uani 1 1 d . . . . .
H12 H 0.484553 0.446037 0.244562 0.025 Uiso 1 1 calc R U . . .
C13 C 0.52716(18) 0.32294(13) 0.41618(13) 0.0162(3) Uani 1 1 d . . . . .
C14 C 0.66222(19) 0.32781(13) 0.48391(13) 0.0185(4) Uani 1 1 d . . . . .
C15 C 0.7173(2) 0.24451(15) 0.51615(14) 0.0229(4) Uani 1 1 d . . . . .
H15 H 0.805052 0.249425 0.562086 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6472(2) 0.15467(15) 0.48291(16) 0.0279(4) Uani 1 1 d . . . . .
H16 H 0.680947 0.098464 0.510257 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5262(2) 0.14987(14) 0.40836(16) 0.0260(4) Uani 1 1 d . . . . .
H17 H 0.481013 0.088584 0.381458 0.031 Uiso 1 1 calc R U . . .
C18 C 0.46725(19) 0.23026(13) 0.37075(14) 0.0199(4) Uani 1 1 d . . . . .
C19 C 0.75131(19) 0.42369(14) 0.50787(14) 0.0210(4) Uani 1 1 d . . . . .
H19 H 0.700577 0.471088 0.528145 0.025 Uiso 1 1 calc R U . . .
C20 C 0.7799(2) 0.45841(16) 0.41688(15) 0.0262(4) Uani 1 1 d . . . . .
H20A H 0.834400 0.415091 0.397869 0.039 Uiso 1 1 calc R U . . .
H20B H 0.828884 0.523120 0.430480 0.039 Uiso 1 1 calc R U . . .
H20C H 0.694526 0.458987 0.364693 0.039 Uiso 1 1 calc R U . . .
C21 C 0.8851(2) 0.42280(16) 0.58792(16) 0.0281(4) Uani 1 1 d . . . . .
H21A H 0.868638 0.397317 0.644821 0.042 Uiso 1 1 calc R U . . .
H21B H 0.931767 0.488116 0.603708 0.042 Uiso 1 1 calc R U . . .
H21C H 0.941081 0.382410 0.566727 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3532(2) 0.21276(14) 0.27459(14) 0.0236(4) Uani 1 1 d . . . . .
H22 H 0.313106 0.273768 0.259072 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2406(2) 0.13500(16) 0.27621(19) 0.0334(5) Uani 1 1 d . . . . .
H23A H 0.273908 0.072549 0.281184 0.050 Uiso 1 1 calc R U . . .
H23B H 0.163968 0.134443 0.217000 0.050 Uiso 1 1 calc R U . . .
H23C H 0.211923 0.148329 0.331484 0.050 Uiso 1 1 calc R U . . .
C24 C 0.4112(3) 0.18744(19) 0.19584(17) 0.0374(5) Uani 1 1 d . . . . .
H24A H 0.482925 0.237774 0.195722 0.056 Uiso 1 1 calc R U . . .
H24B H 0.339717 0.181908 0.133368 0.056 Uiso 1 1 calc R U . . .
H24C H 0.448066 0.126437 0.208079 0.056 Uiso 1 1 calc R U . . .
C25 C 0.23848(18) 0.25248(13) 0.61340(13) 0.0168(3) Uani 1 1 d . . . . .
C26 C 0.17176(19) 0.16262(14) 0.63972(13) 0.0194(4) Uani 1 1 d . . . . .
C27 C 0.0643(2) 0.16060(16) 0.67414(16) 0.0268(4) Uani 1 1 d . . . . .
H27 H 0.031079 0.218494 0.683875 0.032 Uiso 1 1 calc R U . . .
C28 C 0.0049(2) 0.07436(17) 0.69453(17) 0.0329(5) Uani 1 1 d . . . . .
H28 H -0.068549 0.073471 0.718247 0.039 Uiso 1 1 calc R U . . .
C29 C 0.0529(2) -0.01033(16) 0.68025(18) 0.0331(5) Uani 1 1 d . . . . .
H29 H 0.013072 -0.069216 0.694852 0.040 Uiso 1 1 calc R U . . .
C30 C 0.1587(3) -0.00889(16) 0.64477(19) 0.0355(5) Uani 1 1 d . . . . .
H30 H 0.191440 -0.066912 0.634728 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2174(2) 0.07702(15) 0.62374(17) 0.0295(5) Uani 1 1 d . . . . .
H31 H 0.289097 0.077432 0.598258 0.035 Uiso 1 1 calc R U . . .
C32 C 0.38978(19) 0.28499(13) 0.77174(13) 0.0185(4) Uani 1 1 d . . . . .
C33 C 0.32991(19) 0.32047(14) 0.83558(14) 0.0211(4) Uani 1 1 d . . . . .
C34 C 0.3889(2) 0.30740(16) 0.93311(14) 0.0250(4) Uani 1 1 d . . . . .
H34 H 0.350626 0.331010 0.977706 0.030 Uiso 1 1 calc R U . . .
C35 C 0.5020(2) 0.26072(16) 0.96598(14) 0.0267(4) Uani 1 1 d . . . . .
H35 H 0.540624 0.252614 1.032602 0.032 Uiso 1 1 calc R U . . .
C36 C 0.5590(2) 0.22586(15) 0.90209(14) 0.0237(4) Uani 1 1 d . . . . .
H36 H 0.636135 0.193323 0.925116 0.028 Uiso 1 1 calc R U . . .
C37 C 0.5048(2) 0.23787(14) 0.80480(13) 0.0202(4) Uani 1 1 d . . . . .
C38 C 0.2079(2) 0.37439(16) 0.80389(15) 0.0259(4) Uani 1 1 d . . . . .
H38 H 0.165310 0.362226 0.732900 0.031 Uiso 1 1 calc R U . . .
C39 C 0.1030(2) 0.3390(2) 0.85057(17) 0.0344(5) Uani 1 1 d . . . . .
H39A H 0.087562 0.268993 0.844633 0.052 Uiso 1 1 calc R U . . .
H39B H 0.018345 0.364549 0.818379 0.052 Uiso 1 1 calc R U . . .
H39C H 0.135809 0.360924 0.918568 0.052 Uiso 1 1 calc R U . . .
C40 C 0.2499(2) 0.48216(17) 0.82489(17) 0.0320(5) Uani 1 1 d . . . . .
H40A H 0.295668 0.495762 0.893899 0.048 Uiso 1 1 calc R U . . .
H40B H 0.169754 0.515492 0.804207 0.048 Uiso 1 1 calc R U . . .
H40C H 0.311098 0.504233 0.790019 0.048 Uiso 1 1 calc R U . . .
C41 C 0.5731(2) 0.20205(14) 0.73677(14) 0.0211(4) Uani 1 1 d . . . . .
H41 H 0.516058 0.211433 0.669653 0.025 Uiso 1 1 calc R U . . .
C42 C 0.5897(3) 0.09584(16) 0.74469(18) 0.0336(5) Uani 1 1 d . . . . .
H42A H 0.652090 0.085987 0.808265 0.050 Uiso 1 1 calc R U . . .
H42B H 0.625718 0.074763 0.695336 0.050 Uiso 1 1 calc R U . . .
H42C H 0.502043 0.058742 0.735552 0.050 Uiso 1 1 calc R U . . .
C43 C 0.7114(2) 0.26067(16) 0.75604(16) 0.0277(4) Uani 1 1 d . . . . .
H43A H 0.700219 0.328286 0.747313 0.042 Uiso 1 1 calc R U . . .
H43B H 0.753881 0.237865 0.711158 0.042 Uiso 1 1 calc R U . . .
H43C H 0.768541 0.253293 0.821957 0.042 Uiso 1 1 calc R U . . .
C44 C -0.2216(3) 0.06245(19) 0.06699(19) 0.0425(6) Uani 1 1 d . . . . .
C45 C -0.1408(3) 0.0650(2) 0.0093(2) 0.0505(7) Uani 1 1 d . . . . .
H45 H -0.137705 0.008193 -0.025402 0.061 Uiso 1 1 calc R U . . .
C46 C -0.0638(3) 0.1498(3) 0.0013(2) 0.0556(8) Uani 1 1 d . . . . .
H46 H -0.007803 0.150093 -0.037660 0.067 Uiso 1 1 calc R U . . .
C47 C -0.0692(3) 0.2324(2) 0.0499(2) 0.0530(8) Uani 1 1 d . . . . .
H47 H -0.017660 0.290285 0.044321 0.064 Uiso 1 1 calc R U . . .
C48 C -0.1499(3) 0.2311(2) 0.10668(19) 0.0462(7) Uani 1 1 d . . . . .
H48 H -0.154749 0.288473 0.139688 0.055 Uiso 1 1 calc R U . . .
C49 C -0.2237(3) 0.14714(19) 0.11605(17) 0.0413(6) Uani 1 1 d . . . . .
H49 H -0.277041 0.147237 0.156863 0.050 Uiso 1 1 calc R U . . .
C50 C -0.3041(4) -0.0290(2) 0.0757(3) 0.0632(9) Uani 1 1 d . . . . .
H50A H -0.244169 -0.073150 0.112163 0.095 Uiso 1 1 calc R U . . .
H50B H -0.354911 -0.058404 0.011595 0.095 Uiso 1 1 calc R U . . .
H50C H -0.366833 -0.014964 0.109106 0.095 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Sr1 N1 114.24(6) 2_666 . ?
N2 Sr1 N2 88.40(6) 2_666 . ?
N1 Sr1 N2 64.18(5) . . ?
N2 Sr1 N3 124.60(5) 2_666 . ?
N1 Sr1 N3 63.11(5) . . ?
N2 Sr1 N3 125.73(5) . . ?
N2 Sr1 C6 29.68(5) 2_666 2_666 ?
N1 Sr1 C6 143.27(5) . 2_666 ?
N2 Sr1 C6 98.06(6) . 2_666 ?
N3 Sr1 C6 132.68(5) . 2_666 ?
N2 Sr1 C13 112.38(6) 2_666 . ?
N1 Sr1 C13 68.50(6) . . ?
N2 Sr1 C13 28.06(5) . . ?
N3 Sr1 C13 115.68(5) . . ?
C6 Sr1 C13 111.51(6) 2_666 . ?
N2 Sr1 C14 111.45(6) 2_666 . ?
N1 Sr1 C14 94.73(5) . . ?
N2 Sr1 C14 49.87(5) . . ?
N3 Sr1 C14 123.94(5) . . ?
C6 Sr1 C14 96.70(6) 2_666 . ?
C13 Sr1 C14 28.12(5) . . ?
N2 Sr1 C7 51.58(5) 2_666 2_666 ?
N1 Sr1 C7 159.02(5) . 2_666 ?
N2 Sr1 C7 124.12(5) . 2_666 ?
N3 Sr1 C7 109.80(5) . 2_666 ?
C6 Sr1 C7 28.13(5) 2_666 2_666 ?
C13 Sr1 C7 128.87(5) . 2_666 ?
C14 Sr1 C7 104.88(6) . 2_666 ?
N2 Sr1 C12 58.70(6) 2_666 2_666 ?
N1 Sr1 C12 136.19(6) . 2_666 ?
N2 Sr1 C12 145.38(5) . 2_666 ?
N3 Sr1 C12 85.36(6) . 2_666 ?
C6 Sr1 C12 48.11(6) 2_666 2_666 ?
C13 Sr1 C12 154.99(5) . 2_666 ?
C14 Sr1 C12 128.86(6) . 2_666 ?
C7 Sr1 C12 26.32(5) 2_666 2_666 ?
N2 Sr1 C19 85.87(6) 2_666 . ?
N1 Sr1 C19 116.13(5) . . ?
N2 Sr1 C19 56.20(5) . . ?
N3 Sr1 C19 148.17(5) . . ?
C6 Sr1 C19 68.99(6) 2_666 . ?
C13 Sr1 C19 48.28(5) . . ?
C14 Sr1 C19 27.73(5) . . ?
C7 Sr1 C19 80.68(5) 2_666 . ?
C12 Sr1 C19 106.72(6) 2_666 . ?
N2 Sr1 Sr1 45.80(4) 2_666 2_666 ?
N1 Sr1 Sr1 88.03(5) . 2_666 ?
N2 Sr1 Sr1 42.60(4) . 2_666 ?
N3 Sr1 Sr1 143.45(4) . 2_666 ?
C6 Sr1 Sr1 60.81(4) 2_666 2_666 ?
C13 Sr1 Sr1 67.97(4) . 2_666 ?
C14 Sr1 Sr1 77.60(4) . 2_666 ?
C7 Sr1 Sr1 88.94(4) 2_666 2_666 ?
C12 Sr1 Sr1 103.80(4) 2_666 2_666 ?
C19 Sr1 Sr1 63.40(4) . 2_666 ?
C5 N1 C1 118.82(16) . . ?
C5 N1 Sr1 121.80(12) . . ?
C1 N1 Sr1 118.82(12) . . ?
N1 C1 C6 117.90(16) . . ?
N1 C1 C2 117.86(17) . . ?
C6 C1 C2 124.00(17) . . ?
C13 N2 C6 118.45(15) . . ?
C13 N2 Sr1 149.57(12) . 2_666 ?
C6 N2 Sr1 90.57(11) . 2_666 ?
C13 N2 Sr1 87.23(10) . . ?
C6 N2 Sr1 109.39(11) . . ?
Sr1 N2 Sr1 91.60(6) 2_666 . ?
C3 C2 C1 121.49(17) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C25 N3 C32 119.92(16) . . ?
C25 N3 Sr1 116.32(12) . . ?
C32 N3 Sr1 120.78(12) . . ?
C2 C3 C4 119.85(18) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 117.12(18) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
N1 C5 C4 124.82(17) . . ?
N1 C5 C25 116.29(16) . . ?
C4 C5 C25 118.86(17) . . ?
C1 C6 N2 118.91(15) . . ?
C1 C6 C7 124.53(16) . . ?
N2 C6 C7 116.42(16) . . ?
C1 C6 Sr1 132.16(12) . 2_666 ?
N2 C6 Sr1 59.74(9) . 2_666 ?
C7 C6 Sr1 80.50(10) . 2_666 ?
C12 C7 C8 115.23(17) . . ?
C12 C7 C6 119.82(17) . . ?
C8 C7 C6 124.91(18) . . ?
C12 C7 Sr1 80.70(11) . 2_666 ?
C8 C7 Sr1 117.20(12) . 2_666 ?
C6 C7 Sr1 71.37(10) . 2_666 ?
C9 C8 C7 121.56(19) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 121.58(19) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 118.36(19) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 122.43(19) . . ?
C11 C12 Sr1 121.22(13) . 2_666 ?
C7 C12 Sr1 72.98(10) . 2_666 ?
C11 C12 H12 118.8 . . ?
C7 C12 H12 118.8 . . ?
Sr1 C12 H12 76.4 2_666 . ?
N2 C13 C18 128.07(17) . . ?
N2 C13 C14 116.04(16) . . ?
C18 C13 C14 115.88(17) . . ?
N2 C13 Sr1 64.71(9) . . ?
C18 C13 Sr1 127.23(13) . . ?
C14 C13 Sr1 77.37(11) . . ?
C15 C14 C13 120.58(18) . . ?
C15 C14 C19 119.70(17) . . ?
C13 C14 C19 119.06(17) . . ?
C15 C14 Sr1 117.41(13) . . ?
C13 C14 Sr1 74.51(10) . . ?
C19 C14 Sr1 85.96(11) . . ?
C16 C15 C14 121.69(19) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 117.57(19) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C16 C17 C18 123.43(19) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C13 119.11(18) . . ?
C17 C18 C22 115.70(17) . . ?
C13 C18 C22 124.62(17) . . ?
C14 C19 C21 114.57(17) . . ?
C14 C19 C20 109.50(16) . . ?
C21 C19 C20 108.67(17) . . ?
C14 C19 Sr1 66.30(10) . . ?
C21 C19 Sr1 111.38(13) . . ?
C20 C19 Sr1 137.13(13) . . ?
C14 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
Sr1 C19 H19 44.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 109.39(18) . . ?
C18 C22 C23 113.10(18) . . ?
C24 C22 C23 110.49(18) . . ?
C18 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C5 119.00(17) . . ?
N3 C25 C26 124.14(17) . . ?
C5 C25 C26 116.71(16) . . ?
C27 C26 C31 119.14(19) . . ?
C27 C26 C25 123.47(18) . . ?
C31 C26 C25 117.31(18) . . ?
C26 C27 C28 120.4(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 119.8(2) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C37 C32 C33 121.15(17) . . ?
C37 C32 N3 118.84(17) . . ?
C33 C32 N3 119.72(17) . . ?
C34 C33 C32 117.76(18) . . ?
C34 C33 C38 118.98(18) . . ?
C32 C33 C38 123.23(17) . . ?
C35 C34 C33 121.3(2) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C36 C35 C34 120.13(19) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.69(19) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 118.99(18) . . ?
C36 C37 C41 119.38(18) . . ?
C32 C37 C41 121.61(16) . . ?
C33 C38 C40 110.82(18) . . ?
C33 C38 C39 111.64(18) . . ?
C40 C38 C39 110.77(19) . . ?
C33 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C39 C38 H38 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C42 112.57(18) . . ?
C37 C41 C43 110.10(16) . . ?
C42 C41 C43 109.50(18) . . ?
C37 C41 H41 108.2 . . ?
C42 C41 H41 108.2 . . ?
C43 C41 H41 108.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 117.6(3) . . ?
C45 C44 C50 121.0(3) . . ?
C49 C44 C50 121.4(3) . . ?
C44 C45 C46 121.1(3) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 119.6(3) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C49 120.5(3) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C44 121.3(3) . . ?
C48 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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 N2 2.5292(16) 2_666 ?
Sr1 N1 2.5421(18) . ?
Sr1 N2 2.6792(16) . ?
Sr1 N3 2.6962(18) . ?
Sr1 C6 2.928(2) 2_666 ?
Sr1 C13 2.9598(19) . ?
Sr1 C14 2.997(2) . ?
Sr1 C7 3.048(2) 2_666 ?
Sr1 C12 3.145(2) 2_666 ?
Sr1 C19 3.265(2) . ?
Sr1 Sr1 3.7355(11) 2_666 ?
N1 C5 1.355(2) . ?
N1 C1 1.386(2) . ?
C1 C6 1.411(3) . ?
C1 C2 1.442(3) . ?
N2 C13 1.394(2) . ?
N2 C6 1.450(2) . ?
C2 C3 1.356(3) . ?
C2 H2 0.9500 . ?
N3 C25 1.286(2) . ?
N3 C32 1.446(2) . ?
C3 C4 1.411(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C25 1.487(2) . ?
C6 C7 1.457(2) . ?
C7 C12 1.413(3) . ?
C7 C8 1.425(3) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.435(3) . ?
C13 C14 1.447(3) . ?
C14 C15 1.394(3) . ?
C14 C19 1.523(3) . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 H17 0.9500 . ?
C18 C22 1.530(3) . ?
C19 C21 1.524(3) . ?
C19 C20 1.548(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.533(3) . ?
C22 C23 1.534(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.502(3) . ?
C26 C27 1.386(3) . ?
C26 C31 1.392(3) . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.404(3) . ?
C32 C33 1.407(3) . ?
C33 C34 1.397(3) . ?
C33 C38 1.518(3) . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C41 1.523(3) . ?
C38 C40 1.530(3) . ?
C38 C39 1.532(3) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.530(3) . ?
C41 C43 1.535(3) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.388(4) . ?
C44 C49 1.389(4) . ?
C44 C50 1.507(4) . ?
C45 C46 1.400(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.371(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.377(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
