#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:06:46 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557439.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_1557439
loop_
_publ_author_name
'Dang, Li-Long'
'Gao, Xiang'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 s-Block metal ions induce structural transformations between figure-eight
 and double trefoil knots
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              1226
_journal_page_last               1232
_journal_paper_doi               10.1039/C9SC05796J
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C170 H185 F24 N24 O34.5 Rh6 S8 Sr'
_chemical_formula_weight         4533.97
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-11-12 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                120.00(3)
_cell_formula_units_Z            2
_cell_length_a                   22.673(5)
_cell_length_b                   22.673(5)
_cell_length_c                   20.482(4)
_cell_measurement_reflns_used    9391
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.98
_cell_measurement_theta_min      3.40
_cell_volume                     9118(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            76990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.940
_diffrn_reflns_theta_min         3.392
_exptl_absorpt_coefficient_mu    4.297
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       block
_exptl_crystal_F_000             4602
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.710
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.18(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         11512
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0868
_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)+(0.0001P)²+181.9203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2097
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                9107
_reflns_number_total             11512
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc05796j2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 1557437--1557441.cif.'
_cod_original_formula_sum        'C170 H185 F24 N24 O34.50 Rh6 S8 Sr'
_cod_database_code               1557439
_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   0.565
_shelx_estimated_absorpt_t_max   0.649
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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
Rh1 Rh 0.21970(7) 0.25028(7) 0.60631(8) 0.0382(3) Uani 1 1 d . . . . .
Rh2 Rh 0.44299(7) 0.36087(7) 0.43500(8) 0.0364(3) Uani 1 1 d . . . . .
Sr1 Sr 0.333333 0.666667 0.27510(16) 0.0424(7) Uani 1 3 d S T P . .
N1 N 0.2417(8) 0.2605(8) 0.5020(8) 0.039(4) Uani 1 1 d . . . . .
N2 N 0.3295(7) 0.3213(8) 0.6071(9) 0.039(3) Uani 1 1 d . . . . .
N3 N 0.4204(8) 0.3684(8) 0.5376(8) 0.038(4) Uani 1 1 d . . . . .
N4 N 0.3339(7) 0.3063(7) 0.4333(9) 0.038(3) Uani 1 1 d . . . . .
N5 N 0.2011(8) 0.3334(8) 0.6019(9) 0.044(4) Uani 1 1 d . . . . .
N6 N 0.1729(10) 0.5419(10) 0.6265(8) 0.048(4) Uani 1 1 d . . . . .
H6 H 0.212485 0.552659 0.644029 0.07(8) Uiso 1 1 calc R . . . .
N7 N 0.2986(8) 0.8166(9) 0.3909(8) 0.041(4) Uani 1 1 d . . . . .
H7 H 0.304251 0.855660 0.405209 0.04(6) Uiso 1 1 calc R . . . .
N8 N 0.5471(8) 0.9918(8) 0.4152(8) 0.041(4) Uani 1 1 d . . . . .
O1 O 0.0765(8) 0.4614(9) 0.5784(9) 0.063(5) Uani 1 1 d . . . . .
O2 O 0.3524(8) 0.7646(7) 0.3476(7) 0.051(4) Uani 1 1 d . . . . .
O3 O 0.4456(7) 0.7687(8) 0.2400(7) 0.050(4) Uani 1 1 d . . . . .
O4 O 0.5574(10) 0.8591(9) 0.2117(12) 0.089(7) Uani 1 1 d . . . . .
O5 O 0.4773(12) 0.7933(14) 0.1250(9) 0.099(8) Uani 1 1 d . . . . .
O6 O 0.6502(9) 0.7070(9) 0.4072(9) 0.069(5) Uani 1 1 d . . . . .
O7 O 0.7013(9) 0.6515(9) 0.3482(8) 0.061(4) Uani 1 1 d . . . . .
O8 O 0.6678(10) 0.6249(10) 0.4631(10) 0.082(6) Uani 1 1 d . . . . .
O9 O -0.0330(16) 0.9281(13) 0.7243(14) 0.129(10) Uani 1 1 d . . . . .
O10 O 0.7042(13) 0.4046(12) 0.2052(14) 0.118(10) Uani 1 1 d . . . . .
O12 O 0.333333 0.666667 0.1485(16) 0.080(10) Uani 1 3 d S T P . .
S1 S 0.4988(3) 0.7967(3) 0.1914(3) 0.0504(13) Uani 1 1 d . . . . .
S2 S 0.6884(3) 0.6741(3) 0.4104(3) 0.0551(14) Uani 1 1 d . . . . .
S3 S 0.000000 1.000000 0.7373(8) 0.088(4) Uani 1 3 d S T P . .
S4 S 0.666667 0.333333 0.2224(7) 0.069(3) Uani 1 3 d DS T P . .
F1 F 0.5747(8) 0.7495(8) 0.1459(7) 0.066(4) Uani 1 1 d . . . . .
F2 F 0.5558(10) 0.7354(11) 0.2476(7) 0.094(6) Uani 1 1 d . . . . .
F3 F 0.4779(9) 0.6737(8) 0.1828(10) 0.091(5) Uani 1 1 d . . . . .
F4 F 0.7957(9) 0.7938(9) 0.3897(9) 0.085(5) Uani 1 1 d . . . . .
F5 F 0.7688(10) 0.7724(11) 0.4906(9) 0.097(6) Uani 1 1 d . . . . .
F6 F 0.8174(7) 0.7241(8) 0.4431(9) 0.082(5) Uani 1 1 d . . . . .
F7 F 0.0382(17) 1.0623(16) 0.8505(18) 0.191(14) Uani 1 1 d . . . . .
F8 F 0.640(3) 0.366(2) 0.3328(15) 0.238(19) Uani 1 1 d D . . . .
C1 C 0.3098(10) 0.2961(9) 0.4942(10) 0.036(4) Uani 1 1 d . . . . .
C2 C 0.3541(10) 0.3257(9) 0.5476(9) 0.035(4) Uani 1 1 d . . . . .
C3 C 0.3850(10) 0.3674(10) 0.6422(10) 0.039(4) Uani 1 1 d . . . . .
C4 C 0.3922(11) 0.3880(11) 0.7084(10) 0.045(5) Uani 1 1 d . . . . .
H4 H 0.354741 0.367649 0.737662 0.09(10) Uiso 1 1 calc R . . . .
C5 C 0.4556(11) 0.4385(11) 0.7290(11) 0.049(5) Uani 1 1 d . . . . .
H5 H 0.461030 0.453443 0.773054 0.11(11) Uiso 1 1 calc R . . . .
C6 C 0.5130(11) 0.4691(12) 0.6868(9) 0.044(5) Uani 1 1 d . . . . .
H6A H 0.555963 0.503531 0.702572 0.13(13) Uiso 1 1 calc R . . . .
C7 C 0.5052(10) 0.4475(10) 0.6210(10) 0.045(5) Uani 1 1 d . . . . .
H7A H 0.543045 0.467274 0.592182 0.07(8) Uiso 1 1 calc R . . . .
C8 C 0.4421(10) 0.3972(9) 0.5988(10) 0.040(4) Uani 1 1 d . . . . .
C9 C 0.2751(11) 0.2738(11) 0.3961(10) 0.043(5) Uani 1 1 d . . . . .
C10 C 0.2645(12) 0.2672(12) 0.3268(12) 0.053(6) Uani 1 1 d . . . . .
H10 H 0.301701 0.287982 0.297253 0.04(6) Uiso 1 1 calc R . . . .
C11 C 0.1989(12) 0.2301(13) 0.3046(11) 0.060(7) Uani 1 1 d D . . . .
H11 H 0.191493 0.222642 0.258921 0.072 Uiso 1 1 calc R U . . .
C12 C 0.1434(10) 0.2033(11) 0.3450(10) 0.054(6) Uani 1 1 d D . . . .
H12 H 0.098914 0.180399 0.326735 0.05(6) Uiso 1 1 calc R . . . .
C13 C 0.1510(11) 0.2091(11) 0.4129(11) 0.052(6) Uani 1 1 d D . . . .
H13 H 0.112603 0.189242 0.441073 0.063 Uiso 1 1 calc R U . . .
C14 C 0.2183(9) 0.2458(10) 0.4383(9) 0.038(4) Uani 1 1 d . . . . .
C15 C 0.2262(11) 0.3825(10) 0.6452(10) 0.041(5) Uani 1 1 d . . . . .
H15 H 0.257183 0.383289 0.676949 0.04(5) Uiso 1 1 calc R . . . .
C16 C 0.2084(11) 0.4355(11) 0.6463(11) 0.048(5) Uani 1 1 d . . . . .
H16 H 0.228584 0.471745 0.677019 0.057 Uiso 1 1 calc R U . . .
C17 C 0.1614(10) 0.4321(10) 0.6019(12) 0.045(5) Uani 1 1 d . . . . .
C18 C 0.1345(11) 0.3792(11) 0.5569(11) 0.047(5) Uani 1 1 d . . . . .
H18 H 0.100318 0.374070 0.526820 0.03(5) Uiso 1 1 calc R . . . .
C19 C 0.1587(11) 0.3348(13) 0.5572(10) 0.051(6) Uani 1 1 d . . . . .
H19 H 0.144349 0.302362 0.522874 0.04(6) Uiso 1 1 calc R . . . .
C20 C 0.1347(11) 0.4805(12) 0.6000(11) 0.049(5) Uani 1 1 d . . . . .
C21 C 0.1489(11) 0.5922(11) 0.6267(11) 0.047(5) Uani 1 1 d . . . . .
H21A H 0.167490 0.621968 0.665497 0.057 Uiso 1 1 calc R U . . .
H21B H 0.098616 0.567751 0.629752 0.03(5) Uiso 1 1 calc R . . . .
C22 C 0.1712(10) 0.6354(10) 0.5656(11) 0.042(5) Uani 1 1 d . . . . .
C23 C 0.1282(11) 0.6561(10) 0.5360(10) 0.046(5) Uani 1 1 d . . . . .
H23 H 0.084924 0.642276 0.554900 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1469(10) 0.6953(10) 0.4810(8) 0.039(4) Uani 1 1 d . . . . .
H24 H 0.116863 0.708779 0.462978 0.05(6) Uiso 1 1 calc R . . . .
C25 C 0.2109(9) 0.7165(9) 0.4501(10) 0.038(4) Uani 1 1 d . . . . .
C26 C 0.2527(11) 0.6969(11) 0.4785(10) 0.046(5) Uani 1 1 d . . . . .
H26 H 0.296378 0.711422 0.460159 0.03(5) Uiso 1 1 calc R . . . .
C27 C 0.2323(11) 0.6556(11) 0.5341(10) 0.046(5) Uani 1 1 d . . . . .
H27 H 0.261748 0.640777 0.551015 0.05(7) Uiso 1 1 calc R . . . .
C28 C 0.2300(10) 0.7583(10) 0.3898(10) 0.042(5) Uani 1 1 d . . . . .
H28A H 0.225770 0.729153 0.352057 0.02(5) Uiso 1 1 calc R . . . .
H28B H 0.197386 0.774799 0.383088 0.030 Uiso 1 1 calc R U . . .
C29 C 0.3530(11) 0.8141(11) 0.3718(9) 0.040(4) Uani 1 1 d . . . . .
C30 C 0.5391(11) 0.9489(10) 0.3645(10) 0.042(5) Uani 1 1 d . . . . .
H30 H 0.578322 0.958544 0.339577 0.09(10) Uiso 1 1 calc R . . . .
C31 C 0.4792(10) 0.8936(10) 0.3475(10) 0.038(4) Uani 1 1 d . . . . .
H31 H 0.476328 0.866489 0.310888 0.045 Uiso 1 1 calc R U . . .
C32 C 0.4199(9) 0.8769(9) 0.3862(9) 0.039(4) Uani 1 1 d . . . . .
C33 C 0.4290(11) 0.9209(11) 0.4373(10) 0.048(5) Uani 1 1 d . . . . .
H33 H 0.391107 0.911885 0.463999 0.10(10) Uiso 1 1 calc R . . . .
C34 C 0.4911(10) 0.9769(11) 0.4504(10) 0.048(5) Uani 1 1 d . . . . .
H34 H 0.494780 1.006128 0.485298 0.057 Uiso 1 1 calc R U . . .
C35 C 0.1470(11) 0.1413(9) 0.6052(13) 0.051(5) Uani 1 1 d . . . . .
C36 C 0.2111(11) 0.1557(10) 0.6321(13) 0.053(6) Uani 1 1 d . . . . .
C37 C 0.2212(10) 0.1955(10) 0.6914(10) 0.041(4) Uani 1 1 d . . . . .
C38 C 0.1654(11) 0.2089(11) 0.6958(12) 0.051(5) Uani 1 1 d . . . . .
C39 C 0.1210(11) 0.1764(11) 0.6393(12) 0.052(6) Uani 1 1 d . . . . .
C40 C 0.1145(14) 0.0958(11) 0.5480(12) 0.062(7) Uani 1 1 d . . . . .
H40A H 0.091869 0.048145 0.562250 0.093 Uiso 1 1 calc R U . . .
H40B H 0.149483 0.103585 0.515505 0.093 Uiso 1 1 calc R U . . .
H40C H 0.080930 0.105630 0.528512 0.093 Uiso 1 1 calc R U . . .
C41 C 0.2572(12) 0.1283(13) 0.6118(16) 0.064(7) Uani 1 1 d . . . . .
H41A H 0.248216 0.089467 0.639512 0.03(5) Uiso 1 1 calc R . . . .
H41B H 0.304856 0.164111 0.616553 0.11(11) Uiso 1 1 calc R . . . .
H41C H 0.248181 0.113553 0.566076 0.07(9) Uiso 1 1 calc R . . . .
C42 C 0.2766(12) 0.2148(12) 0.7378(11) 0.053(6) Uani 1 1 d . . . . .
H42A H 0.286312 0.257012 0.759897 0.12(12) Uiso 1 1 calc R . . . .
H42B H 0.317371 0.221786 0.714492 0.176 Uiso 1 1 calc R U . . .
H42C H 0.263362 0.178445 0.770142 0.04(5) Uiso 1 1 calc R . . . .
C43 C 0.1538(13) 0.2464(14) 0.7502(12) 0.060(7) Uani 1 1 d . . . . .
H43A H 0.119697 0.213597 0.780463 0.090 Uiso 1 1 calc R U . . .
H43B H 0.137395 0.275644 0.731995 0.13(13) Uiso 1 1 calc R . . . .
H43C H 0.196606 0.274575 0.773585 0.05(6) Uiso 1 1 calc R . . . .
C44 C 0.0544(12) 0.1742(14) 0.6313(14) 0.068(8) Uani 1 1 d . . . . .
H44A H 0.061020 0.219962 0.637822 0.03(5) Uiso 1 1 calc R . . . .
H44B H 0.021879 0.143017 0.663575 0.09(10) Uiso 1 1 calc R . . . .
H44C H 0.036742 0.158300 0.587246 0.137 Uiso 1 1 calc R U . . .
C45 C 0.5327(12) 0.3542(14) 0.4556(11) 0.058(6) Uani 1 1 d . . . . .
C46 C 0.4759(12) 0.2865(11) 0.4417(10) 0.050(5) Uani 1 1 d . . . . .
C47 C 0.4528(11) 0.2874(11) 0.3775(10) 0.045(5) Uani 1 1 d . . . . .
C48 C 0.4934(12) 0.3551(11) 0.3482(11) 0.047(5) Uani 1 1 d . . . . .
C49 C 0.5448(11) 0.3962(12) 0.3967(13) 0.055(6) Uani 1 1 d . . . . .
C50 C 0.5773(13) 0.3725(14) 0.5143(13) 0.064(7) Uani 1 1 d . . . . .
H50A H 0.549059 0.354251 0.553470 0.09(10) Uiso 1 1 calc R . . . .
H50B H 0.605045 0.422122 0.517754 0.04(6) Uiso 1 1 calc R . . . .
H50C H 0.607206 0.352971 0.510244 0.065 Uiso 1 1 calc R U . . .
C51 C 0.451(2) 0.2292(16) 0.4857(14) 0.082(9) Uani 1 1 d . . . . .
H51A H 0.474140 0.244124 0.527719 0.06(7) Uiso 1 1 calc R . . . .
H51B H 0.458729 0.194136 0.466927 0.090 Uiso 1 1 calc R U . . .
H51C H 0.401532 0.210279 0.492329 0.10(12) Uiso 1 1 calc R . . . .
C52 C 0.3979(12) 0.2264(12) 0.3435(11) 0.056(6) Uani 1 1 d . . . . .
H52A H 0.381176 0.241141 0.306285 0.07(8) Uiso 1 1 calc R . . . .
H52B H 0.360320 0.200286 0.373891 0.101 Uiso 1 1 calc R U . . .
H52C H 0.416060 0.197829 0.327820 0.05(6) Uiso 1 1 calc R . . . .
C53 C 0.4900(18) 0.3763(13) 0.2818(12) 0.078(9) Uani 1 1 d . . . . .
H53A H 0.445655 0.344430 0.262649 0.117 Uiso 1 1 calc R U . . .
H53B H 0.526276 0.376665 0.255456 0.117 Uiso 1 1 calc R U . . .
H53C H 0.495818 0.422154 0.282563 0.117 Uiso 1 1 calc R U . . .
C54 C 0.5992(13) 0.4697(14) 0.388(2) 0.087(12) Uani 1 1 d . . . . .
H54A H 0.632462 0.472513 0.355326 0.131 Uiso 1 1 calc R U . . .
H54B H 0.622290 0.488241 0.429344 0.16(18) Uiso 1 1 calc R . . . .
H54C H 0.578361 0.495970 0.372328 0.05(7) Uiso 1 1 calc R . . . .
C55 C 0.5289(11) 0.7367(14) 0.1922(12) 0.057(6) Uani 1 1 d . . . . .
C56 C 0.7710(14) 0.7443(13) 0.4332(14) 0.063(7) Uani 1 1 d . . . . .
C57 C 0.000000 1.000000 0.824(3) 0.068(13) Uani 1 3 d S T P . .
C58 C 0.666667 0.333333 0.3101(14) 0.089(15) Uani 1 3 d DS TU P . .
O13 O 0.677(2) 0.6678(15) 0.6710(19) 0.164(12) Uani 1 1 d . U . . .
O11 O 0.333333 0.666667 0.428(5) 0.10(2) Uani 0.5 3 d S TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.0161 2.8414 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.5625 1.4257 '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
C36 Rh1 C39 66.2(8) . . ?
C36 Rh1 N5 161.3(8) . . ?
C39 Rh1 N5 96.6(7) . . ?
C36 Rh1 C38 66.6(9) . . ?
C39 Rh1 C38 40.2(8) . . ?
N5 Rh1 C38 95.7(8) . . ?
C36 Rh1 C37 40.0(9) . . ?
C39 Rh1 C37 66.5(8) . . ?
N5 Rh1 C37 127.8(8) . . ?
C38 Rh1 C37 39.3(8) . . ?
C36 Rh1 C35 38.8(8) . . ?
C39 Rh1 C35 37.7(9) . . ?
N5 Rh1 C35 129.2(7) . . ?
C38 Rh1 C35 64.6(9) . . ?
C37 Rh1 C35 64.8(9) . . ?
C36 Rh1 N1 104.6(8) . . ?
C39 Rh1 N1 119.3(8) . . ?
N5 Rh1 N1 90.0(7) . . ?
C38 Rh1 N1 159.2(7) . . ?
C37 Rh1 N1 141.9(7) . . ?
C35 Rh1 N1 96.5(8) . . ?
C36 Rh1 N2 103.8(7) . . ?
C39 Rh1 N2 160.0(8) . . ?
N5 Rh1 N2 90.2(6) . . ?
C38 Rh1 N2 120.6(7) . . ?
C37 Rh1 N2 94.5(7) . . ?
C35 Rh1 N2 140.5(7) . . ?
N1 Rh1 N2 79.2(6) . . ?
N8 Rh2 C47 135.0(7) 3_565 . ?
N8 Rh2 N4 90.8(6) 3_565 . ?
C47 Rh2 N4 94.6(7) . . ?
N8 Rh2 C48 98.8(7) 3_565 . ?
C47 Rh2 C48 40.0(8) . . ?
N4 Rh2 C48 116.5(8) . . ?
N8 Rh2 C45 123.8(9) 3_565 . ?
C47 Rh2 C45 65.5(9) . . ?
N4 Rh2 C45 145.1(8) . . ?
C48 Rh2 C45 67.0(8) . . ?
N8 Rh2 C46 160.4(8) 3_565 . ?
C47 Rh2 C46 38.5(8) . . ?
N4 Rh2 C46 107.4(8) . . ?
C48 Rh2 C46 66.7(8) . . ?
C45 Rh2 C46 39.4(9) . . ?
N8 Rh2 C49 94.3(8) 3_565 . ?
C47 Rh2 C49 65.4(9) . . ?
N4 Rh2 C49 155.9(8) . . ?
C48 Rh2 C49 39.4(9) . . ?
C45 Rh2 C49 39.8(9) . . ?
C46 Rh2 C49 66.1(9) . . ?
N8 Rh2 N3 89.8(6) 3_565 . ?
C47 Rh2 N3 135.1(7) . . ?
N4 Rh2 N3 79.2(6) . . ?
C48 Rh2 N3 161.7(7) . . ?
C45 Rh2 N3 94.8(8) . . ?
C46 Rh2 N3 100.7(7) . . ?
C49 Rh2 N3 124.3(8) . . ?
O2 Sr1 O2 88.8(5) 3_565 . ?
O2 Sr1 O2 88.8(5) 3_565 2_665 ?
O2 Sr1 O2 88.8(5) . 2_665 ?
O2 Sr1 O3 81.3(5) 3_565 . ?
O2 Sr1 O3 73.3(5) . . ?
O2 Sr1 O3 159.7(5) 2_665 . ?
O2 Sr1 O3 159.7(5) 3_565 2_665 ?
O2 Sr1 O3 81.3(5) . 2_665 ?
O2 Sr1 O3 73.3(5) 2_665 2_665 ?
O3 Sr1 O3 112.3(3) . 2_665 ?
O2 Sr1 O3 73.3(5) 3_565 3_565 ?
O2 Sr1 O3 159.7(5) . 3_565 ?
O2 Sr1 O3 81.3(5) 2_665 3_565 ?
O3 Sr1 O3 112.3(3) . 3_565 ?
O3 Sr1 O3 112.3(3) 2_665 3_565 ?
O2 Sr1 O12 126.1(4) 3_565 . ?
O2 Sr1 O12 126.1(4) . . ?
O2 Sr1 O12 126.1(4) 2_665 . ?
O3 Sr1 O12 73.6(4) . . ?
O3 Sr1 O12 73.6(4) 2_665 . ?
O3 Sr1 O12 73.6(4) 3_565 . ?
O2 Sr1 O11 53.9(4) 3_565 . ?
O2 Sr1 O11 53.9(4) . . ?
O2 Sr1 O11 53.9(4) 2_665 . ?
O3 Sr1 O11 106.4(4) . . ?
O3 Sr1 O11 106.4(4) 2_665 . ?
O3 Sr1 O11 106.4(4) 3_565 . ?
O12 Sr1 O11 180.00(2) . . ?
C1 N1 C14 102.7(16) . . ?
C1 N1 Rh1 108.2(12) . . ?
C14 N1 Rh1 149.1(13) . . ?
C2 N2 C3 103.4(15) . . ?
C2 N2 Rh1 109.3(13) . . ?
C3 N2 Rh1 147.1(13) . . ?
C2 N3 C8 101.9(16) . . ?
C2 N3 Rh2 108.3(12) . . ?
C8 N3 Rh2 149.7(14) . . ?
C1 N4 C9 102.7(16) . . ?
C1 N4 Rh2 109.9(13) . . ?
C9 N4 Rh2 147.3(14) . . ?
C15 N5 C19 117.1(19) . . ?
C15 N5 Rh1 121.9(15) . . ?
C19 N5 Rh1 120.8(15) . . ?
C20 N6 C21 120(2) . . ?
C20 N6 H6 119.9 . . ?
C21 N6 H6 119.9 . . ?
C29 N7 C28 123.7(18) . . ?
C29 N7 H7 118.1 . . ?
C28 N7 H7 118.1 . . ?
C34 N8 C30 117.0(17) . . ?
C34 N8 Rh2 119.5(14) . 2_665 ?
C30 N8 Rh2 123.4(14) . 2_665 ?
C29 O2 Sr1 165.1(14) . . ?
S1 O3 Sr1 146.4(10) . . ?
O5 S1 O4 116.8(15) . . ?
O5 S1 O3 116.3(12) . . ?
O4 S1 O3 113.2(11) . . ?
O5 S1 C55 102.4(12) . . ?
O4 S1 C55 103.1(12) . . ?
O3 S1 C55 102.1(10) . . ?
O6 S2 O8 113.4(12) . . ?
O6 S2 O7 115.7(11) . . ?
O8 S2 O7 115.2(12) . . ?
O6 S2 C56 100.8(11) . . ?
O8 S2 C56 106.1(12) . . ?
O7 S2 C56 103.5(12) . . ?
O9 S3 O9 116.7(8) 2_675 3_465 ?
O9 S3 O9 116.7(8) 2_675 . ?
O9 S3 O9 116.7(9) 3_465 . ?
O9 S3 C57 100.6(14) 2_675 . ?
O9 S3 C57 100.6(14) 3_465 . ?
O9 S3 C57 100.6(14) . . ?
O10 S4 O10 114.2(10) 2_655 . ?
O10 S4 O10 114.2(10) 2_655 3_665 ?
O10 S4 O10 114.2(10) . 3_665 ?
O10 S4 C58 104.2(13) 2_655 . ?
O10 S4 C58 104.2(13) . . ?
O10 S4 C58 104.2(13) 3_665 . ?
N4 C1 N1 117.5(17) . . ?
N4 C1 C2 120.7(17) . . ?
N1 C1 C2 121.7(18) . . ?
N2 C2 N3 118.5(17) . . ?
N2 C2 C1 120.4(18) . . ?
N3 C2 C1 120.1(18) . . ?
N2 C3 C4 131.6(19) . . ?
N2 C3 C8 107.7(17) . . ?
C4 C3 C8 120.7(19) . . ?
C5 C4 C3 118(2) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 123(2) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C7 C6 C5 119(2) . . ?
C7 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C8 C7 C6 119.7(19) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
N3 C8 C7 131.4(19) . . ?
N3 C8 C3 108.4(18) . . ?
C7 C8 C3 120.2(19) . . ?
N4 C9 C14 108.7(17) . . ?
N4 C9 C10 132(2) . . ?
C14 C9 C10 119.4(19) . . ?
C11 C10 C9 118(2) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C12 C11 C10 123(2) . . ?
C12 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
C11 C12 C13 121.1(19) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 117.7(19) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
N1 C14 C9 108.4(17) . . ?
N1 C14 C13 130.9(18) . . ?
C9 C14 C13 120.7(18) . . ?
N5 C15 C16 122(2) . . ?
N5 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C17 C16 C15 118.2(19) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C16 C17 C18 118.9(19) . . ?
C16 C17 C20 124(2) . . ?
C18 C17 C20 117(2) . . ?
C19 C18 C17 118(2) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
N5 C19 C18 125(2) . . ?
N5 C19 H19 117.3 . . ?
C18 C19 H19 117.3 . . ?
O1 C20 N6 122(2) . . ?
O1 C20 C17 120(2) . . ?
N6 C20 C17 117.7(19) . . ?
N6 C21 C22 111.3(17) . . ?
N6 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
N6 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C27 C22 C23 115.7(19) . . ?
C27 C22 C21 123.7(19) . . ?
C23 C22 C21 120.5(18) . . ?
C24 C23 C22 122(2) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 121.2(19) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 117.2(18) . . ?
C26 C25 C28 122.4(17) . . ?
C24 C25 C28 120.4(17) . . ?
C25 C26 C27 121.0(19) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C26 123(2) . . ?
C22 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
N7 C28 C25 113.8(17) . . ?
N7 C28 H28A 108.8 . . ?
C25 C28 H28A 108.8 . . ?
N7 C28 H28B 108.8 . . ?
C25 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
O2 C29 N7 125(2) . . ?
O2 C29 C32 119.5(19) . . ?
N7 C29 C32 115.1(18) . . ?
C31 C30 N8 124(2) . . ?
C31 C30 H30 117.8 . . ?
N8 C30 H30 117.8 . . ?
C30 C31 C32 118.3(18) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C33 C32 C31 116.3(17) . . ?
C33 C32 C29 123.1(18) . . ?
C31 C32 C29 120.6(18) . . ?
C34 C33 C32 122(2) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
N8 C34 C33 122.1(19) . . ?
N8 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C39 C35 C36 110(2) . . ?
C39 C35 C40 126(2) . . ?
C36 C35 C40 124(2) . . ?
C39 C35 Rh1 69.1(11) . . ?
C36 C35 Rh1 68.4(11) . . ?
C40 C35 Rh1 128.7(18) . . ?
C35 C36 C37 106.8(18) . . ?
C35 C36 C41 129(2) . . ?
C37 C36 C41 124(2) . . ?
C35 C36 Rh1 72.8(11) . . ?
C37 C36 Rh1 71.1(11) . . ?
C41 C36 Rh1 127.8(18) . . ?
C38 C37 C42 128(2) . . ?
C38 C37 C36 107.4(18) . . ?
C42 C37 C36 124.9(19) . . ?
C38 C37 Rh1 70.2(13) . . ?
C42 C37 Rh1 128.0(14) . . ?
C36 C37 Rh1 68.9(12) . . ?
C37 C38 C39 107(2) . . ?
C37 C38 C43 126(2) . . ?
C39 C38 C43 127(2) . . ?
C37 C38 Rh1 70.5(13) . . ?
C39 C38 Rh1 69.2(14) . . ?
C43 C38 Rh1 127.7(16) . . ?
C35 C39 C38 108(2) . . ?
C35 C39 C44 130(2) . . ?
C38 C39 C44 122(2) . . ?
C35 C39 Rh1 73.2(13) . . ?
C38 C39 Rh1 70.6(12) . . ?
C44 C39 Rh1 129.7(17) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C49 108(2) . . ?
C46 C45 C50 125(2) . . ?
C49 C45 C50 127(2) . . ?
C46 C45 Rh2 70.6(13) . . ?
C49 C45 Rh2 70.9(13) . . ?
C50 C45 Rh2 132.2(17) . . ?
C47 C46 C51 127(2) . . ?
C47 C46 C45 107.7(19) . . ?
C51 C46 C45 125(2) . . ?
C47 C46 Rh2 69.9(12) . . ?
C51 C46 Rh2 127.2(18) . . ?
C45 C46 Rh2 70.0(12) . . ?
C46 C47 C48 110.5(19) . . ?
C46 C47 C52 124(2) . . ?
C48 C47 C52 125(2) . . ?
C46 C47 Rh2 71.5(12) . . ?
C48 C47 Rh2 70.4(12) . . ?
C52 C47 Rh2 128.0(16) . . ?
C49 C48 C53 126(2) . . ?
C49 C48 C47 105.9(19) . . ?
C53 C48 C47 128(2) . . ?
C49 C48 Rh2 71.2(13) . . ?
C53 C48 Rh2 129.3(17) . . ?
C47 C48 Rh2 69.6(12) . . ?
C48 C49 C45 108(2) . . ?
C48 C49 C54 125(3) . . ?
C45 C49 C54 127(3) . . ?
C48 C49 Rh2 69.5(12) . . ?
C45 C49 Rh2 69.3(13) . . ?
C54 C49 Rh2 125.6(16) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
F2 C55 F1 107.8(18) . . ?
F2 C55 F3 106(2) . . ?
F1 C55 F3 107(2) . . ?
F2 C55 S1 112.7(19) . . ?
F1 C55 S1 112.2(18) . . ?
F3 C55 S1 110.8(15) . . ?
F4 C56 F5 107(2) . . ?
F4 C56 F6 109(2) . . ?
F5 C56 F6 104(2) . . ?
F4 C56 S2 112.8(17) . . ?
F5 C56 S2 112(2) . . ?
F6 C56 S2 112.1(16) . . ?
F7 C57 F7 105(3) 3_465 . ?
F7 C57 F7 105(3) 3_465 2_675 ?
F7 C57 F7 105(3) . 2_675 ?
F7 C57 S3 114(3) 3_465 . ?
F7 C57 S3 114(3) . . ?
F7 C57 S3 114(3) 2_675 . ?
F8 C58 F8 107(2) . 3_665 ?
F8 C58 F8 107(2) . 2_655 ?
F8 C58 F8 107(2) 3_665 2_655 ?
F8 C58 S4 112(2) . . ?
F8 C58 S4 112(2) 3_665 . ?
F8 C58 S4 112(2) 2_655 . ?
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
Rh1 C36 2.12(2) . ?
Rh1 C39 2.13(2) . ?
Rh1 N5 2.129(16) . ?
Rh1 C38 2.15(2) . ?
Rh1 C37 2.15(2) . ?
Rh1 C35 2.180(18) . ?
Rh1 N1 2.181(17) . ?
Rh1 N2 2.187(15) . ?
Rh2 N8 2.107(16) 3_565 ?
Rh2 C47 2.14(2) . ?
Rh2 N4 2.142(15) . ?
Rh2 C48 2.15(2) . ?
Rh2 C45 2.15(2) . ?
Rh2 C46 2.16(2) . ?
Rh2 C49 2.18(2) . ?
Rh2 N3 2.189(16) . ?
Sr1 O2 2.522(15) 3_565 ?
Sr1 O2 2.522(15) . ?
Sr1 O2 2.522(15) 2_665 ?
Sr1 O3 2.541(15) . ?
Sr1 O3 2.541(15) 2_665 ?
Sr1 O3 2.541(15) 3_565 ?
Sr1 O12 2.59(3) . ?
Sr1 O11 3.13(10) . ?
N1 C1 1.35(2) . ?
N1 C14 1.38(2) . ?
N2 C2 1.32(2) . ?
N2 C3 1.37(3) . ?
N3 C2 1.33(2) . ?
N3 C8 1.39(3) . ?
N4 C1 1.33(3) . ?
N4 C9 1.39(2) . ?
N5 C15 1.31(2) . ?
N5 C19 1.34(3) . ?
N6 C20 1.33(3) . ?
N6 C21 1.49(3) . ?
N6 H6 0.8800 . ?
N7 C29 1.32(2) . ?
N7 C28 1.45(2) . ?
N7 H7 0.8800 . ?
N8 C34 1.35(3) . ?
N8 C30 1.37(2) . ?
O1 C20 1.25(3) . ?
O2 C29 1.22(2) . ?
O3 S1 1.443(15) . ?
O4 S1 1.434(19) . ?
O5 S1 1.43(2) . ?
O6 S2 1.399(18) . ?
O7 S2 1.455(17) . ?
O8 S2 1.451(19) . ?
O9 S3 1.44(2) . ?
O10 S4 1.44(2) . ?
S1 C55 1.80(3) . ?
S2 C56 1.81(3) . ?
S3 C57 1.77(6) . ?
S4 C58 1.80(3) . ?
F1 C55 1.33(3) . ?
F2 C55 1.30(3) . ?
F3 C55 1.33(3) . ?
F4 C56 1.32(3) . ?
F5 C56 1.35(3) . ?
F6 C56 1.36(3) . ?
F7 C57 1.35(3) . ?
F8 C58 1.26(2) . ?
C1 C2 1.41(3) . ?
C3 C4 1.42(3) . ?
C3 C8 1.43(3) . ?
C4 C5 1.38(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.42(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.41(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.39(3) . ?
C7 H7A 0.9500 . ?
C9 C14 1.41(3) . ?
C9 C10 1.44(3) . ?
C10 C11 1.37(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.37(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.40(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.42(3) . ?
C13 H13 0.9500 . ?
C15 C16 1.45(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.37(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.39(3) . ?
C17 C20 1.50(3) . ?
C18 C19 1.37(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.51(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.38(3) . ?
C22 C23 1.41(3) . ?
C23 C24 1.36(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.43(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.36(3) . ?
C25 C28 1.49(3) . ?
C26 C27 1.40(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C32 1.50(3) . ?
C30 C31 1.36(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.44(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.39(3) . ?
C33 C34 1.37(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C39 1.39(3) . ?
C35 C36 1.43(3) . ?
C35 C40 1.49(3) . ?
C36 C37 1.46(3) . ?
C36 C41 1.52(3) . ?
C37 C38 1.45(3) . ?
C37 C42 1.46(3) . ?
C38 C39 1.47(3) . ?
C38 C43 1.50(3) . ?
C39 C44 1.49(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
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 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.46(3) . ?
C45 C49 1.47(3) . ?
C45 C50 1.49(3) . ?
C46 C47 1.42(3) . ?
C46 C51 1.44(3) . ?
C47 C48 1.47(3) . ?
C47 C52 1.49(3) . ?
C48 C49 1.46(3) . ?
C48 C53 1.46(3) . ?
C49 C54 1.51(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7 O6 0.88 2.12 2.96(2) 157.3 2_665
N6 H6 O10 0.88 2.06 2.91(3) 161.2 4_665
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 O3 S1 O5 51(2) . . . . ?
Sr1 O3 S1 O4 -169.2(16) . . . . ?
Sr1 O3 S1 C55 -59.0(19) . . . . ?
C9 N4 C1 N1 0(2) . . . . ?
Rh2 N4 C1 N1 -178.1(13) . . . . ?
C9 N4 C1 C2 -175.7(17) . . . . ?
Rh2 N4 C1 C2 6(2) . . . . ?
C14 N1 C1 N4 0(2) . . . . ?
Rh1 N1 C1 N4 178.1(13) . . . . ?
C14 N1 C1 C2 175.4(17) . . . . ?
Rh1 N1 C1 C2 -6(2) . . . . ?
C3 N2 C2 N3 1(2) . . . . ?
Rh1 N2 C2 N3 178.0(13) . . . . ?
C3 N2 C2 C1 -167.0(17) . . . . ?
Rh1 N2 C2 C1 10(2) . . . . ?
C8 N3 C2 N2 -1(2) . . . . ?
Rh2 N3 C2 N2 179.0(13) . . . . ?
C8 N3 C2 C1 166.9(17) . . . . ?
Rh2 N3 C2 C1 -13(2) . . . . ?
N4 C1 C2 N2 173.0(17) . . . . ?
N1 C1 C2 N2 -3(3) . . . . ?
N4 C1 C2 N3 5(3) . . . . ?
N1 C1 C2 N3 -170.7(18) . . . . ?
C2 N2 C3 C4 178(2) . . . . ?
Rh1 N2 C3 C4 4(4) . . . . ?
C2 N2 C3 C8 -1(2) . . . . ?
Rh1 N2 C3 C8 -174.9(17) . . . . ?
N2 C3 C4 C5 -177(2) . . . . ?
C8 C3 C4 C5 1(3) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C4 C5 C6 C7 0(3) . . . . ?
C5 C6 C7 C8 0(3) . . . . ?
C2 N3 C8 C7 -177(2) . . . . ?
Rh2 N3 C8 C7 2(4) . . . . ?
C2 N3 C8 C3 1(2) . . . . ?
Rh2 N3 C8 C3 -180(2) . . . . ?
C6 C7 C8 N3 178.2(19) . . . . ?
C6 C7 C8 C3 0(3) . . . . ?
N2 C3 C8 N3 0(2) . . . . ?
C4 C3 C8 N3 -179.4(18) . . . . ?
N2 C3 C8 C7 178.2(17) . . . . ?
C4 C3 C8 C7 -1(3) . . . . ?
C1 N4 C9 C14 0(2) . . . . ?
Rh2 N4 C9 C14 176.9(17) . . . . ?
C1 N4 C9 C10 178(2) . . . . ?
Rh2 N4 C9 C10 -6(4) . . . . ?
N4 C9 C10 C11 179(2) . . . . ?
C14 C9 C10 C11 -4(3) . . . . ?
C9 C10 C11 C12 5(4) . . . . ?
C10 C11 C12 C13 -4(4) . . . . ?
C11 C12 C13 C14 2(3) . . . . ?
C1 N1 C14 C9 0(2) . . . . ?
Rh1 N1 C14 C9 -177(2) . . . . ?
C1 N1 C14 C13 180(2) . . . . ?
Rh1 N1 C14 C13 3(4) . . . . ?
N4 C9 C14 N1 0(2) . . . . ?
C10 C9 C14 N1 -178.1(19) . . . . ?
N4 C9 C14 C13 -179.7(17) . . . . ?
C10 C9 C14 C13 2(3) . . . . ?
C12 C13 C14 N1 179(2) . . . . ?
C12 C13 C14 C9 -2(3) . . . . ?
C19 N5 C15 C16 1(3) . . . . ?
Rh1 N5 C15 C16 -173.7(15) . . . . ?
N5 C15 C16 C17 3(3) . . . . ?
C15 C16 C17 C18 -2(3) . . . . ?
C15 C16 C17 C20 176(2) . . . . ?
C16 C17 C18 C19 -3(3) . . . . ?
C20 C17 C18 C19 179(2) . . . . ?
C15 N5 C19 C18 -7(3) . . . . ?
Rh1 N5 C19 C18 168.4(18) . . . . ?
C17 C18 C19 N5 8(4) . . . . ?
C21 N6 C20 O1 -5(3) . . . . ?
C21 N6 C20 C17 -179.5(18) . . . . ?
C16 C17 C20 O1 -152(2) . . . . ?
C18 C17 C20 O1 26(3) . . . . ?
C16 C17 C20 N6 23(3) . . . . ?
C18 C17 C20 N6 -159(2) . . . . ?
C20 N6 C21 C22 -89(2) . . . . ?
N6 C21 C22 C27 -35(3) . . . . ?
N6 C21 C22 C23 144(2) . . . . ?
C27 C22 C23 C24 -2(3) . . . . ?
C21 C22 C23 C24 180(2) . . . . ?
C22 C23 C24 C25 1(3) . . . . ?
C23 C24 C25 C26 -1(3) . . . . ?
C23 C24 C25 C28 179.1(18) . . . . ?
C24 C25 C26 C27 2(3) . . . . ?
C28 C25 C26 C27 -177.9(19) . . . . ?
C23 C22 C27 C26 3(3) . . . . ?
C21 C22 C27 C26 -178(2) . . . . ?
C25 C26 C27 C22 -4(3) . . . . ?
C29 N7 C28 C25 88(2) . . . . ?
C26 C25 C28 N7 -47(3) . . . . ?
C24 C25 C28 N7 133.2(19) . . . . ?
Sr1 O2 C29 N7 62(6) . . . . ?
Sr1 O2 C29 C32 -123(5) . . . . ?
C28 N7 C29 O2 4(3) . . . . ?
C28 N7 C29 C32 -171.3(17) . . . . ?
C34 N8 C30 C31 1(3) . . . . ?
Rh2 N8 C30 C31 -174.3(16) 2_665 . . . ?
N8 C30 C31 C32 -2(3) . . . . ?
C30 C31 C32 C33 2(3) . . . . ?
C30 C31 C32 C29 -176.7(18) . . . . ?
O2 C29 C32 C33 -149(2) . . . . ?
N7 C29 C32 C33 27(3) . . . . ?
O2 C29 C32 C31 29(3) . . . . ?
N7 C29 C32 C31 -154.9(18) . . . . ?
C31 C32 C33 C34 0(3) . . . . ?
C29 C32 C33 C34 178(2) . . . . ?
C30 N8 C34 C33 1(3) . . . . ?
Rh2 N8 C34 C33 176.3(17) 2_665 . . . ?
C32 C33 C34 N8 -1(3) . . . . ?
C39 C35 C36 C37 7(3) . . . . ?
C40 C35 C36 C37 -174(2) . . . . ?
Rh1 C35 C36 C37 63.4(14) . . . . ?
C39 C35 C36 C41 179(3) . . . . ?
C40 C35 C36 C41 -2(4) . . . . ?
Rh1 C35 C36 C41 -125(3) . . . . ?
C39 C35 C36 Rh1 -56.1(17) . . . . ?
C40 C35 C36 Rh1 123(2) . . . . ?
C35 C36 C37 C38 -5(2) . . . . ?
C41 C36 C37 C38 -177(2) . . . . ?
Rh1 C36 C37 C38 59.8(15) . . . . ?
C35 C36 C37 C42 173(2) . . . . ?
C41 C36 C37 C42 1(4) . . . . ?
Rh1 C36 C37 C42 -122(2) . . . . ?
C35 C36 C37 Rh1 -64.6(15) . . . . ?
C41 C36 C37 Rh1 123(2) . . . . ?
C42 C37 C38 C39 -177(2) . . . . ?
C36 C37 C38 C39 1(2) . . . . ?
Rh1 C37 C38 C39 59.7(15) . . . . ?
C42 C37 C38 C43 0(4) . . . . ?
C36 C37 C38 C43 178(2) . . . . ?
Rh1 C37 C38 C43 -123(2) . . . . ?
C42 C37 C38 Rh1 123(2) . . . . ?
C36 C37 C38 Rh1 -59.0(14) . . . . ?
C36 C35 C39 C38 -7(3) . . . . ?
C40 C35 C39 C38 174(2) . . . . ?
Rh1 C35 C39 C38 -62.6(15) . . . . ?
C36 C35 C39 C44 -176(2) . . . . ?
C40 C35 C39 C44 5(4) . . . . ?
Rh1 C35 C39 C44 128(3) . . . . ?
C36 C35 C39 Rh1 55.7(16) . . . . ?
C40 C35 C39 Rh1 -123(2) . . . . ?
C37 C38 C39 C35 4(3) . . . . ?
C43 C38 C39 C35 -174(2) . . . . ?
Rh1 C38 C39 C35 64.3(16) . . . . ?
C37 C38 C39 C44 174(2) . . . . ?
C43 C38 C39 C44 -3(4) . . . . ?
Rh1 C38 C39 C44 -125(2) . . . . ?
C37 C38 C39 Rh1 -60.6(15) . . . . ?
C43 C38 C39 Rh1 122(2) . . . . ?
C49 C45 C46 C47 -2(2) . . . . ?
C50 C45 C46 C47 -171(2) . . . . ?
Rh2 C45 C46 C47 60.0(15) . . . . ?
C49 C45 C46 C51 176(2) . . . . ?
C50 C45 C46 C51 6(4) . . . . ?
Rh2 C45 C46 C51 -122(2) . . . . ?
C49 C45 C46 Rh2 -61.6(15) . . . . ?
C50 C45 C46 Rh2 129(2) . . . . ?
C51 C46 C47 C48 -178(2) . . . . ?
C45 C46 C47 C48 0(2) . . . . ?
Rh2 C46 C47 C48 59.9(15) . . . . ?
C51 C46 C47 C52 -2(4) . . . . ?
C45 C46 C47 C52 176(2) . . . . ?
Rh2 C46 C47 C52 -124(2) . . . . ?
C51 C46 C47 Rh2 122(3) . . . . ?
C45 C46 C47 Rh2 -60.1(15) . . . . ?
C46 C47 C48 C49 2(2) . . . . ?
C52 C47 C48 C49 -174(2) . . . . ?
Rh2 C47 C48 C49 62.4(14) . . . . ?
C46 C47 C48 C53 175(2) . . . . ?
C52 C47 C48 C53 -1(4) . . . . ?
Rh2 C47 C48 C53 -125(3) . . . . ?
C46 C47 C48 Rh2 -60.5(15) . . . . ?
C52 C47 C48 Rh2 123(2) . . . . ?
C53 C48 C49 C45 -176(2) . . . . ?
C47 C48 C49 C45 -3(2) . . . . ?
Rh2 C48 C49 C45 58.6(15) . . . . ?
C53 C48 C49 C54 6(4) . . . . ?
C47 C48 C49 C54 179(2) . . . . ?
Rh2 C48 C49 C54 -120(2) . . . . ?
C53 C48 C49 Rh2 125(2) . . . . ?
C47 C48 C49 Rh2 -61.3(14) . . . . ?
C46 C45 C49 C48 3(2) . . . . ?
C50 C45 C49 C48 172(2) . . . . ?
Rh2 C45 C49 C48 -58.7(14) . . . . ?
C46 C45 C49 C54 -179(2) . . . . ?
C50 C45 C49 C54 -9(4) . . . . ?
Rh2 C45 C49 C54 120(2) . . . . ?
C46 C45 C49 Rh2 61.4(15) . . . . ?
C50 C45 C49 Rh2 -129(2) . . . . ?
O5 S1 C55 F2 175(2) . . . . ?
O4 S1 C55 F2 54(2) . . . . ?
O3 S1 C55 F2 -64(2) . . . . ?
O5 S1 C55 F1 53(2) . . . . ?
O4 S1 C55 F1 -68(2) . . . . ?
O3 S1 C55 F1 174.1(17) . . . . ?
O5 S1 C55 F3 -67(2) . . . . ?
O4 S1 C55 F3 171.7(19) . . . . ?
O3 S1 C55 F3 54(2) . . . . ?
O6 S2 C56 F4 -61(2) . . . . ?
O8 S2 C56 F4 -178.9(18) . . . . ?
O7 S2 C56 F4 59(2) . . . . ?
O6 S2 C56 F5 60(2) . . . . ?
O8 S2 C56 F5 -59(2) . . . . ?
O7 S2 C56 F5 179.6(18) . . . . ?
O6 S2 C56 F6 177(2) . . . . ?
O8 S2 C56 F6 58(2) . . . . ?
O7 S2 C56 F6 -64(2) . . . . ?
O9 S3 C57 F7 -70(2) 2_675 . . 3_465 ?
O9 S3 C57 F7 170(2) 3_465 . . 3_465 ?
O9 S3 C57 F7 50(2) . . . 3_465 ?
O9 S3 C57 F7 50(2) 2_675 . . . ?
O9 S3 C57 F7 -70(2) 3_465 . . . ?
O9 S3 C57 F7 170(2) . . . . ?
O9 S3 C57 F7 170(2) 2_675 . . 2_675 ?
O9 S3 C57 F7 50(2) 3_465 . . 2_675 ?
O9 S3 C57 F7 -70(2) . . . 2_675 ?
O10 S4 C58 F8 -62(3) 2_655 . . . ?
O10 S4 C58 F8 58(3) . . . . ?
O10 S4 C58 F8 178(3) 3_665 . . . ?
O10 S4 C58 F8 178(3) 2_655 . . 3_665 ?
O10 S4 C58 F8 -62(3) . . . 3_665 ?
O10 S4 C58 F8 58(3) 3_665 . . 3_665 ?
O10 S4 C58 F8 58(3) 2_655 . . 2_655 ?
O10 S4 C58 F8 178(3) . . . 2_655 ?
O10 S4 C58 F8 -62(3) 3_665 . . 2_655 ?
