#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:06:46 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557440.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_1557440
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            'C173 H189 F24 N24 O37.5 Rh6 S8 Sr'
_chemical_formula_weight         4622.03
_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
;
2019-11-08 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   22.564(3)
_cell_length_b                   22.564(3)
_cell_length_c                   20.375(3)
_cell_measurement_reflns_used    4140
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.44
_cell_measurement_theta_min      3.41
_cell_volume                     8984(2)
_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 0.997
_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  0.0779
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74772
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.450
_diffrn_reflns_theta_min         3.408
_exptl_absorpt_coefficient_mu    4.378
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       block
_exptl_crystal_F_000             4694
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.627
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.262
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.22(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         11456
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.1065
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1953P)²+120.0435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3181
_refine_ls_wR_factor_ref         0.3222
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                10667
_reflns_number_total             11456
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc05796j2.cif
_cod_data_source_block           3b
_cod_depositor_comments
'Adding full bibliography for 1557437--1557441.cif.'
_cod_original_cell_volume        8984(3)
_cod_original_formula_sum        'C173 H189 F24 N24 O37.50 Rh6 S8 Sr'
_cod_database_code               1557440
_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   0.475
_shelx_estimated_absorpt_t_max   0.669
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 0.25076(8) 0.21963(8) 0.61073(9) 0.0394(4) Uani 1 1 d . . . . .
Rh2 Rh 0.36088(7) 0.44262(8) 0.43957(9) 0.0371(4) Uani 1 1 d . . . . .
Sr1 Sr 0.666667 0.333333 0.27927(18) 0.0418(7) Uani 1 3 d S T P . .
S1 S 0.7968(3) 0.4994(3) 0.1958(3) 0.0528(14) Uani 1 1 d . . . . .
S2 S 0.3124(3) 0.9862(3) 0.4142(3) 0.0543(14) Uani 1 1 d . . . . .
S3 S 0.666667 0.333333 0.7269(8) 0.070(3) Uani 1 3 d S T P . .
S4 S 0.000000 0.000000 0.7409(12) 0.098(5) Uani 1 3 d S T P . .
O1 O 0.4637(11) 0.0773(10) 0.5808(12) 0.066(6) Uani 1 1 d . . . . .
O2 O 0.7638(9) 0.3528(8) 0.3507(8) 0.046(4) Uani 1 1 d . . . . .
O3 O 0.7693(10) 0.4464(10) 0.2434(9) 0.054(4) Uani 1 1 d . . . . .
O4 O 0.7959(16) 0.4802(15) 0.1308(12) 0.086(8) Uani 1 1 d . . . . .
O5 O 0.8586(12) 0.5569(14) 0.2165(16) 0.090(8) Uani 1 1 d . . . . .
O6 O 0.3511(12) 1.0558(13) 0.4123(13) 0.076(6) Uani 1 1 d . . . . .
O7 O 0.3327(14) 0.9574(16) 0.4663(12) 0.082(7) Uani 1 1 d . . . . .
O8 O 0.2979(11) 0.9511(11) 0.3526(11) 0.065(5) Uani 1 1 d . . . . .
O9 O 0.700(2) 0.405(2) 0.712(2) 0.141(16) Uani 1 1 d . . . . .
O10 O 0.041(2) 0.0704(18) 0.731(2) 0.119(11) Uani 1 1 d . . . . .
N1 N 0.3220(9) 0.3297(8) 0.6115(9) 0.037(3) Uani 1 1 d . . . . .
N2 N 0.2600(10) 0.2397(10) 0.5059(9) 0.040(4) Uani 1 1 d . . . . .
N3 N 0.3072(9) 0.3355(9) 0.4383(10) 0.038(3) Uani 1 1 d . . . . .
N4 N 0.3686(9) 0.4202(10) 0.5416(8) 0.038(4) Uani 1 1 d . . . . .
N5 N 0.3354(10) 0.2020(10) 0.6062(11) 0.046(4) Uani 1 1 d . . . . .
N6 N 0.5415(12) 0.1713(12) 0.6322(10) 0.050(5) Uani 1 1 d . . . . .
H6 H 0.551449 0.209434 0.652851 0.060 Uiso 1 1 calc R U . . .
N7 N 0.8164(10) 0.2988(9) 0.3950(10) 0.041(4) Uani 1 1 d . . . . .
H7 H 0.855293 0.304638 0.410802 0.050 Uiso 1 1 calc R U . . .
N8 N 0.9913(10) 0.5476(9) 0.4203(10) 0.043(4) Uani 1 1 d . . . . .
F1 F 0.7355(16) 0.5573(15) 0.2526(9) 0.099(8) Uani 1 1 d . . . . .
F2 F 0.7494(13) 0.5742(11) 0.1503(9) 0.079(6) Uani 1 1 d . . . . .
F3 F 0.6734(11) 0.4809(14) 0.1839(16) 0.103(8) Uani 1 1 d . . . . .
F4 F 0.2046(12) 0.9993(12) 0.3924(12) 0.085(6) Uani 1 1 d . . . . .
F5 F 0.1820(10) 0.9055(9) 0.4473(12) 0.087(6) Uani 1 1 d . . . . .
F6 F 0.2319(12) 1.0039(13) 0.4941(10) 0.086(6) Uani 1 1 d . . . . .
F7 F 0.7274(17) 0.356(3) 0.8372(19) 0.174(17) Uani 1 1 d D U . . .
F8 F 0.0647(19) 0.037(2) 0.852(2) 0.171(18) Uani 1 1 d D . . . .
C1 C 0.3267(11) 0.3541(11) 0.5521(12) 0.039(4) Uani 1 1 d . . . . .
C2 C 0.2962(13) 0.3099(13) 0.4981(11) 0.042(5) Uani 1 1 d . . . . .
C3 C 0.2449(11) 0.2181(10) 0.4428(12) 0.040(4) Uani 1 1 d . . . . .
C4 C 0.2082(14) 0.1490(13) 0.4163(15) 0.055(6) Uani 1 1 d . . . . .
H4 H 0.187420 0.109877 0.443944 0.067 Uiso 1 1 calc R U . . .
C5 C 0.2055(15) 0.1436(13) 0.3511(15) 0.059(7) Uani 1 1 d . . . . .
H5 H 0.184340 0.098882 0.332951 0.070 Uiso 1 1 calc R U . . .
C6 C 0.2310(17) 0.1981(17) 0.3078(16) 0.064(7) Uani 1 1 d . . . . .
H6A H 0.224125 0.189256 0.262080 0.077 Uiso 1 1 calc R U . . .
C7 C 0.2662(18) 0.2650(14) 0.3295(17) 0.066(8) Uani 1 1 d . . . . .
H7A H 0.284483 0.302616 0.300016 0.079 Uiso 1 1 calc R U . . .
C8 C 0.2734(13) 0.2743(13) 0.3994(11) 0.044(5) Uani 1 1 d . . . . .
C9 C 0.3975(11) 0.4426(11) 0.6022(10) 0.037(4) Uani 1 1 d . . . . .
C10 C 0.4468(13) 0.5038(13) 0.6266(12) 0.047(5) Uani 1 1 d . . . . .
H10 H 0.466479 0.542203 0.597940 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4699(14) 0.5131(13) 0.6905(12) 0.049(5) Uani 1 1 d . . . . .
H11 H 0.505491 0.556327 0.705257 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4382(14) 0.4555(14) 0.7342(12) 0.050(5) Uani 1 1 d . . . . .
H12 H 0.451907 0.461071 0.778882 0.060 Uiso 1 1 calc R U . . .
C13 C 0.3871(13) 0.3906(13) 0.7117(12) 0.046(5) Uani 1 1 d . . . . .
H13 H 0.366563 0.352694 0.740805 0.056 Uiso 1 1 calc R U . . .
C14 C 0.3677(12) 0.3835(12) 0.6470(11) 0.041(5) Uani 1 1 d . . . . .
C15 C 0.3840(12) 0.2264(12) 0.6491(11) 0.042(5) Uani 1 1 d . . . . .
H15 H 0.385518 0.258145 0.680564 0.051 Uiso 1 1 calc R U . . .
C16 C 0.4348(12) 0.2077(14) 0.6509(11) 0.047(5) Uani 1 1 d . . . . .
H16 H 0.469696 0.226805 0.683254 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4342(12) 0.1619(13) 0.6062(12) 0.045(5) Uani 1 1 d . . . . .
C18 C 0.3789(13) 0.1336(13) 0.5620(12) 0.046(5) Uani 1 1 d . . . . .
H18 H 0.372381 0.098108 0.532761 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3349(13) 0.1584(14) 0.5623(13) 0.053(6) Uani 1 1 d . . . . .
H19 H 0.301371 0.143255 0.528591 0.063 Uiso 1 1 calc R U . . .
C20 C 0.4823(15) 0.1365(13) 0.6052(13) 0.054(6) Uani 1 1 d . . . . .
C21 C 0.5945(14) 0.1493(14) 0.6296(12) 0.049(5) Uani 1 1 d . . . . .
H21A H 0.625653 0.169023 0.667615 0.059 Uiso 1 1 calc R U . . .
H21B H 0.571290 0.098819 0.633336 0.059 Uiso 1 1 calc R U . . .
C22 C 0.6351(11) 0.1705(12) 0.5690(13) 0.044(5) Uani 1 1 d . . . . .
C23 C 0.6555(12) 0.1276(12) 0.5392(12) 0.045(5) Uani 1 1 d . . . . .
H23 H 0.641047 0.083867 0.557900 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6952(13) 0.1461(11) 0.4845(11) 0.043(5) Uani 1 1 d . . . . .
H24 H 0.708600 0.116061 0.465636 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7167(11) 0.2120(10) 0.4554(13) 0.045(5) Uani 1 1 d . . . . .
C26 C 0.6986(14) 0.2524(14) 0.4843(12) 0.048(5) Uani 1 1 d . . . . .
H26 H 0.715651 0.297004 0.466738 0.058 Uiso 1 1 calc R U . . .
C27 C 0.6559(13) 0.2342(11) 0.5394(11) 0.044(5) Uani 1 1 d . . . . .
H27 H 0.641380 0.264128 0.556362 0.053 Uiso 1 1 calc R U . . .
C28 C 0.7572(12) 0.2283(12) 0.3918(12) 0.044(5) Uani 1 1 d . . . . .
H28A H 0.773495 0.195299 0.385255 0.053 Uiso 1 1 calc R U . . .
H28B H 0.727525 0.224169 0.354303 0.053 Uiso 1 1 calc R U . . .
C29 C 0.8141(11) 0.3533(11) 0.3754(10) 0.037(4) Uani 1 1 d . . . . .
C30 C 0.9481(13) 0.5389(15) 0.3677(12) 0.048(5) Uani 1 1 d . . . . .
H30 H 0.957511 0.577451 0.341521 0.057 Uiso 1 1 calc R U . . .
C31 C 0.8953(11) 0.4798(12) 0.3533(12) 0.041(5) Uani 1 1 d . . . . .
H31 H 0.868052 0.476655 0.316472 0.049 Uiso 1 1 calc R U . . .
C32 C 0.8779(11) 0.4226(12) 0.3886(11) 0.042(5) Uani 1 1 d . . . . .
C33 C 0.9213(13) 0.4279(14) 0.4400(13) 0.051(5) Uani 1 1 d . . . . .
H33 H 0.912754 0.388699 0.464739 0.062 Uiso 1 1 calc R U . . .
C34 C 0.9765(13) 0.4907(13) 0.4541(10) 0.046(5) Uani 1 1 d . . . . .
H34 H 1.005624 0.494119 0.489336 0.055 Uiso 1 1 calc R U . . .
C35 C 0.2070(12) 0.1635(12) 0.6996(12) 0.045(5) Uani 1 1 d . . . . .
C36 C 0.1950(13) 0.2214(13) 0.6942(12) 0.047(5) Uani 1 1 d . . . . .
C37 C 0.1576(12) 0.2128(11) 0.6376(13) 0.048(5) Uani 1 1 d D . . . .
C38 C 0.1426(10) 0.1473(11) 0.6102(17) 0.055(6) Uani 1 1 d D . . . .
C39 C 0.1768(13) 0.1214(14) 0.6441(15) 0.053(6) Uani 1 1 d . . . . .
C40 C 0.247(2) 0.1544(17) 0.7539(17) 0.072(10) Uani 1 1 d . . . . .
H40A H 0.216346 0.115132 0.781075 0.108 Uiso 1 1 calc R U . . .
H40B H 0.268922 0.195800 0.781099 0.108 Uiso 1 1 calc R U . . .
H40C H 0.282536 0.146500 0.734862 0.108 Uiso 1 1 calc R U . . .
C41 C 0.2141(15) 0.2764(14) 0.7416(13) 0.053(6) Uani 1 1 d . . . . .
H41A H 0.228131 0.319414 0.718216 0.079 Uiso 1 1 calc R U . . .
H41B H 0.252138 0.281101 0.768555 0.079 Uiso 1 1 calc R U . . .
H41C H 0.174796 0.265729 0.769766 0.079 Uiso 1 1 calc R U . . .
C42 C 0.1280(14) 0.2560(13) 0.6165(18) 0.057(6) Uani 1 1 d . . . . .
H42A H 0.099066 0.257473 0.651622 0.086 Uiso 1 1 calc R U . . .
H42B H 0.100353 0.236439 0.576849 0.086 Uiso 1 1 calc R U . . .
H42C H 0.165100 0.302554 0.607128 0.086 Uiso 1 1 calc R U . . .
C43 C 0.0978(14) 0.116(2) 0.5510(19) 0.075(10) Uani 1 1 d . . . . .
H43A H 0.118938 0.097182 0.521740 0.112 Uiso 1 1 calc R U . . .
H43B H 0.092425 0.150821 0.527604 0.112 Uiso 1 1 calc R U . . .
H43C H 0.052751 0.078921 0.564981 0.112 Uiso 1 1 calc R U . . .
C44 C 0.176(2) 0.0571(14) 0.6359(17) 0.078(11) Uani 1 1 d . . . . .
H44A H 0.146682 0.024655 0.669647 0.116 Uiso 1 1 calc R U . . .
H44B H 0.222570 0.064922 0.640231 0.116 Uiso 1 1 calc R U . . .
H44C H 0.157973 0.038267 0.592357 0.116 Uiso 1 1 calc R U . . .
C45 C 0.3515(17) 0.5310(13) 0.4574(13) 0.057(7) Uani 1 1 d . . . . .
C46 C 0.3965(14) 0.5446(13) 0.4005(15) 0.054(6) Uani 1 1 d . . . . .
C47 C 0.3551(14) 0.4939(15) 0.3538(14) 0.053(6) Uani 1 1 d . . . . .
C48 C 0.2857(14) 0.4500(15) 0.3805(14) 0.053(6) Uani 1 1 d . . . . .
C49 C 0.2877(12) 0.4769(14) 0.4458(12) 0.047(5) Uani 1 1 d . . . . .
C50 C 0.375(2) 0.577(2) 0.5193(19) 0.080(11) Uani 1 1 d . . . . .
H50A H 0.347433 0.600103 0.523294 0.120 Uiso 1 1 calc R U . . .
H50B H 0.423089 0.611734 0.515379 0.120 Uiso 1 1 calc R U . . .
H50C H 0.367568 0.549141 0.558341 0.120 Uiso 1 1 calc R U . . .
C51 C 0.4699(18) 0.5957(18) 0.389(3) 0.085(12) Uani 1 1 d . . . . .
H51A H 0.493796 0.572296 0.372954 0.127 Uiso 1 1 calc R U . . .
H51B H 0.490851 0.619489 0.430019 0.127 Uiso 1 1 calc R U . . .
H51C H 0.473340 0.629019 0.356014 0.127 Uiso 1 1 calc R U . . .
C52 C 0.3767(16) 0.489(2) 0.2848(14) 0.067(8) Uani 1 1 d . . . . .
H52A H 0.410837 0.534190 0.269253 0.100 Uiso 1 1 calc R U . . .
H52B H 0.336765 0.469439 0.255816 0.100 Uiso 1 1 calc R U . . .
H52C H 0.396647 0.458659 0.284751 0.100 Uiso 1 1 calc R U . . .
C53 C 0.2279(17) 0.4000(17) 0.3469(17) 0.068(8) Uani 1 1 d . . . . .
H53A H 0.195443 0.416347 0.340231 0.102 Uiso 1 1 calc R U . . .
H53B H 0.205991 0.357713 0.372755 0.102 Uiso 1 1 calc R U . . .
H53C H 0.241862 0.391005 0.304227 0.102 Uiso 1 1 calc R U . . .
C54 C 0.2294(19) 0.452(2) 0.4887(19) 0.078(10) Uani 1 1 d . . . . .
H54A H 0.199277 0.402840 0.481586 0.117 Uiso 1 1 calc R U . . .
H54B H 0.204377 0.476145 0.479230 0.117 Uiso 1 1 calc R U . . .
H54C H 0.244941 0.460184 0.534409 0.117 Uiso 1 1 calc R U . . .
C55 C 0.7362(16) 0.5293(14) 0.1947(13) 0.051(6) Uani 1 1 d . . . . .
C56 C 0.2289(15) 0.9738(13) 0.4370(18) 0.059(7) Uani 1 1 d . . . . .
C57 C 0.666667 0.333333 0.816(3) 0.10(3) Uani 1 3 d DS T P . .
C58 C 0.000000 0.000000 0.829(3) 0.071(14) Uani 1 3 d DS T P . .
O11 O 0.666667 0.333333 0.1518(19) 0.080(12) Uani 1 3 d S T P . .
C59 C 0.333(3) 0.302(4) 0.116(3) 0.14(2) Uani 1 1 d D U . . .
O12 O 0.3239(19) 0.301(3) 0.186(2) 0.163(18) Uani 1 1 d D U . . .
O13 O 0.666667 0.333333 0.430(10) 0.14(6) Uani 0.5 3 d S T 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
C37 Rh1 C39 66.6(10) . . ?
C37 Rh1 C36 38.2(10) . . ?
C39 Rh1 C36 66.3(10) . . ?
C37 Rh1 N5 162.0(9) . . ?
C39 Rh1 N5 97.4(9) . . ?
C36 Rh1 N5 129.0(9) . . ?
C37 Rh1 C35 65.8(10) . . ?
C39 Rh1 C35 38.8(11) . . ?
C36 Rh1 C35 40.1(10) . . ?
N5 Rh1 C35 96.7(9) . . ?
C37 Rh1 C38 39.9(7) . . ?
C39 Rh1 C38 37.3(11) . . ?
C36 Rh1 C38 64.0(11) . . ?
N5 Rh1 C38 129.7(9) . . ?
C35 Rh1 C38 62.9(11) . . ?
C37 Rh1 N2 105.0(9) . . ?
C39 Rh1 N2 118.6(10) . . ?
C36 Rh1 N2 141.1(9) . . ?
N5 Rh1 N2 89.7(8) . . ?
C35 Rh1 N2 157.0(9) . . ?
C38 Rh1 N2 96.2(11) . . ?
C37 Rh1 N1 102.8(8) . . ?
C39 Rh1 N1 159.7(9) . . ?
C36 Rh1 N1 94.5(9) . . ?
N5 Rh1 N1 89.7(7) . . ?
C35 Rh1 N1 121.7(9) . . ?
C38 Rh1 N1 140.6(8) . . ?
N2 Rh1 N1 80.2(7) . . ?
N8 Rh2 N3 90.5(7) 2_655 . ?
N8 Rh2 C47 99.7(9) 2_655 . ?
N3 Rh2 C47 117.3(10) . . ?
N8 Rh2 C45 125.4(11) 2_655 . ?
N3 Rh2 C45 143.9(10) . . ?
C47 Rh2 C45 64.7(10) . . ?
N8 Rh2 C49 160.0(9) 2_655 . ?
N3 Rh2 C49 108.1(9) . . ?
C47 Rh2 C49 65.6(10) . . ?
C45 Rh2 C49 37.1(12) . . ?
N8 Rh2 C48 134.9(9) 2_655 . ?
N3 Rh2 C48 93.4(10) . . ?
C47 Rh2 C48 40.3(10) . . ?
C45 Rh2 C48 64.8(11) . . ?
C49 Rh2 C48 39.5(10) . . ?
N8 Rh2 N4 89.4(7) 2_655 . ?
N3 Rh2 N4 79.0(7) . . ?
C47 Rh2 N4 161.0(9) . . ?
C45 Rh2 N4 96.4(9) . . ?
C49 Rh2 N4 101.1(8) . . ?
C48 Rh2 N4 135.4(9) . . ?
N8 Rh2 C46 94.5(9) 2_655 . ?
N3 Rh2 C46 155.8(10) . . ?
C47 Rh2 C46 38.5(11) . . ?
C45 Rh2 C46 39.8(11) . . ?
C49 Rh2 C46 65.5(10) . . ?
C48 Rh2 C46 66.5(11) . . ?
N4 Rh2 C46 124.6(10) . . ?
O2 Sr1 O2 89.0(6) . 3_665 ?
O2 Sr1 O2 89.0(6) . 2_655 ?
O2 Sr1 O2 89.0(6) 3_665 2_655 ?
O2 Sr1 O3 81.6(6) . 3_665 ?
O2 Sr1 O3 73.2(6) 3_665 3_665 ?
O2 Sr1 O3 159.9(6) 2_655 3_665 ?
O2 Sr1 O3 73.2(6) . . ?
O2 Sr1 O3 159.9(6) 3_665 . ?
O2 Sr1 O3 81.6(6) 2_655 . ?
O3 Sr1 O3 112.1(4) 3_665 . ?
O2 Sr1 O3 159.9(6) . 2_655 ?
O2 Sr1 O3 81.6(6) 3_665 2_655 ?
O2 Sr1 O3 73.2(6) 2_655 2_655 ?
O3 Sr1 O3 112.1(4) 3_665 2_655 ?
O3 Sr1 O3 112.1(4) . 2_655 ?
O2 Sr1 O11 125.9(4) . . ?
O2 Sr1 O11 125.9(4) 3_665 . ?
O2 Sr1 O11 125.9(4) 2_655 . ?
O3 Sr1 O11 73.4(5) 3_665 . ?
O3 Sr1 O11 73.4(5) . . ?
O3 Sr1 O11 73.4(5) 2_655 . ?
O2 Sr1 O13 54.1(4) . . ?
O2 Sr1 O13 54.1(4) 3_665 . ?
O2 Sr1 O13 54.1(4) 2_655 . ?
O3 Sr1 O13 106.6(5) 3_665 . ?
O3 Sr1 O13 106.6(5) . . ?
O3 Sr1 O13 106.6(5) 2_655 . ?
O11 Sr1 O13 180.00(3) . . ?
O4 S1 O5 115.2(19) . . ?
O4 S1 O3 117.2(15) . . ?
O5 S1 O3 112.6(15) . . ?
O4 S1 C55 102.1(14) . . ?
O5 S1 C55 104.2(16) . . ?
O3 S1 C55 103.2(12) . . ?
O6 S2 O8 116.8(15) . . ?
O6 S2 O7 112.2(18) . . ?
O8 S2 O7 115.8(15) . . ?
O6 S2 C56 101.6(14) . . ?
O8 S2 C56 101.9(14) . . ?
O7 S2 C56 106.3(15) . . ?
O9 S3 O9 115.5(15) 3_665 2_655 ?
O9 S3 O9 115.5(15) 3_665 . ?
O9 S3 O9 115.5(15) 2_655 . ?
O9 S3 C57 102(2) 3_665 . ?
O9 S3 C57 102(2) 2_655 . ?
O9 S3 C57 102(2) . . ?
O10 S4 O10 118.0(10) . 2 ?
O10 S4 O10 118.0(10) . 3 ?
O10 S4 O10 118.0(10) 2 3 ?
O10 S4 C58 98(2) . . ?
O10 S4 C58 98(2) 2 . ?
O10 S4 C58 98(2) 3 . ?
C29 O2 Sr1 165.0(16) . . ?
S1 O3 Sr1 146.6(12) . . ?
C1 N1 C14 104.7(17) . . ?
C1 N1 Rh1 109.2(14) . . ?
C14 N1 Rh1 145.8(15) . . ?
C3 N2 C2 101.6(18) . . ?
C3 N2 Rh1 151.2(16) . . ?
C2 N2 Rh1 107.0(14) . . ?
C2 N3 C8 101.3(19) . . ?
C2 N3 Rh2 111.6(16) . . ?
C8 N3 Rh2 147.0(16) . . ?
C1 N4 C9 102.2(18) . . ?
C1 N4 Rh2 108.7(14) . . ?
C9 N4 Rh2 149.1(16) . . ?
C15 N5 C19 118(2) . . ?
C15 N5 Rh1 122.6(18) . . ?
C19 N5 Rh1 119.4(18) . . ?
C20 N6 C21 122(2) . . ?
C20 N6 H6 118.8 . . ?
C21 N6 H6 118.8 . . ?
C29 N7 C28 124(2) . . ?
C29 N7 H7 118.2 . . ?
C28 N7 H7 118.2 . . ?
C34 N8 C30 116(2) . . ?
C34 N8 Rh2 120.1(16) . 3_665 ?
C30 N8 Rh2 123.5(16) . 3_665 ?
N1 C1 N4 118.8(19) . . ?
N1 C1 C2 121(2) . . ?
N4 C1 C2 119(2) . . ?
N3 C2 N2 119(2) . . ?
N3 C2 C1 120(2) . . ?
N2 C2 C1 121(2) . . ?
N2 C3 C8 110.5(19) . . ?
N2 C3 C4 130(2) . . ?
C8 C3 C4 119(2) . . ?
C5 C4 C3 116(2) . . ?
C5 C4 H4 121.8 . . ?
C3 C4 H4 121.8 . . ?
C4 C5 C6 125(2) . . ?
C4 C5 H5 117.4 . . ?
C6 C5 H5 117.4 . . ?
C7 C6 C5 122(3) . . ?
C7 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
C6 C7 C8 116(3) . . ?
C6 C7 H7A 122.0 . . ?
C8 C7 H7A 122.0 . . ?
C3 C8 C7 122(2) . . ?
C3 C8 N3 107.6(19) . . ?
C7 C8 N3 131(2) . . ?
C10 C9 N4 134(2) . . ?
C10 C9 C14 118(2) . . ?
N4 C9 C14 107.9(19) . . ?
C9 C10 C11 124(2) . . ?
C9 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C10 C11 C12 118(2) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 H11 121.1 . . ?
C13 C12 C11 121(2) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 119(2) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
N1 C14 C13 133(2) . . ?
N1 C14 C9 106.3(18) . . ?
C13 C14 C9 121(2) . . ?
N5 C15 C16 122(2) . . ?
N5 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C17 C16 C15 120(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 116(2) . . ?
C16 C17 C20 125(2) . . ?
C18 C17 C20 119(2) . . ?
C19 C18 C17 118(2) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
N5 C19 C18 125(2) . . ?
N5 C19 H19 117.6 . . ?
C18 C19 H19 117.6 . . ?
O1 C20 N6 120(3) . . ?
O1 C20 C17 120(3) . . ?
N6 C20 C17 120(2) . . ?
C22 C21 N6 113.0(19) . . ?
C22 C21 H21A 109.0 . . ?
N6 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
N6 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C27 118(2) . . ?
C23 C22 C21 120(2) . . ?
C27 C22 C21 122(2) . . ?
C24 C23 C22 122(2) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 119(2) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 118(2) . . ?
C26 C25 C28 125(2) . . ?
C24 C25 C28 117(2) . . ?
C25 C26 C27 124(2) . . ?
C25 C26 H26 117.8 . . ?
C27 C26 H26 117.8 . . ?
C26 C27 C22 118(2) . . ?
C26 C27 H27 120.9 . . ?
C22 C27 H27 120.9 . . ?
N7 C28 C25 109.5(18) . . ?
N7 C28 H28A 109.8 . . ?
C25 C28 H28A 109.8 . . ?
N7 C28 H28B 109.8 . . ?
C25 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
O2 C29 N7 125(2) . . ?
O2 C29 C32 118(2) . . ?
N7 C29 C32 116.3(19) . . ?
C31 C30 N8 122(2) . . ?
C31 C30 H30 118.8 . . ?
N8 C30 H30 118.8 . . ?
C30 C31 C32 123(2) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C31 C32 C33 117(2) . . ?
C31 C32 C29 124(2) . . ?
C33 C32 C29 119(2) . . ?
C34 C33 C32 119(2) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
N8 C34 C33 123(2) . . ?
N8 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
C39 C35 C36 107(2) . . ?
C39 C35 C40 128(2) . . ?
C36 C35 C40 125(2) . . ?
C39 C35 Rh1 69.3(15) . . ?
C36 C35 Rh1 69.3(13) . . ?
C40 C35 Rh1 124.7(18) . . ?
C37 C36 C41 125(2) . . ?
C37 C36 C35 108(2) . . ?
C41 C36 C35 127(2) . . ?
C37 C36 Rh1 69.9(14) . . ?
C41 C36 Rh1 128.3(18) . . ?
C35 C36 Rh1 70.6(13) . . ?
C36 C37 C38 106(2) . . ?
C36 C37 C42 126(2) . . ?
C38 C37 C42 127(2) . . ?
C36 C37 Rh1 71.9(14) . . ?
C38 C37 Rh1 72.0(12) . . ?
C42 C37 Rh1 129(2) . . ?
C39 C38 C37 110(2) . . ?
C39 C38 C43 126(3) . . ?
C37 C38 C43 123(3) . . ?
C39 C38 Rh1 69.7(14) . . ?
C37 C38 Rh1 68.2(11) . . ?
C43 C38 Rh1 127(2) . . ?
C38 C39 C35 108(2) . . ?
C38 C39 C44 130(3) . . ?
C35 C39 C44 122(3) . . ?
C38 C39 Rh1 73.0(15) . . ?
C35 C39 Rh1 71.9(14) . . ?
C44 C39 Rh1 128(2) . . ?
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 . . ?
C49 C45 C46 111(2) . . ?
C49 C45 C50 126(3) . . ?
C46 C45 C50 122(3) . . ?
C49 C45 Rh2 71.7(14) . . ?
C46 C45 Rh2 71.3(15) . . ?
C50 C45 Rh2 127(2) . . ?
C47 C46 C45 105(2) . . ?
C47 C46 C51 123(3) . . ?
C45 C46 C51 132(3) . . ?
C47 C46 Rh2 69.3(15) . . ?
C45 C46 Rh2 68.9(14) . . ?
C51 C46 Rh2 124(2) . . ?
C46 C47 C48 110(2) . . ?
C46 C47 C52 125(3) . . ?
C48 C47 C52 124(3) . . ?
C46 C47 Rh2 72.2(15) . . ?
C48 C47 Rh2 70.5(14) . . ?
C52 C47 Rh2 127(2) . . ?
C53 C48 C49 127(3) . . ?
C53 C48 C47 127(3) . . ?
C49 C48 C47 105(2) . . ?
C53 C48 Rh2 131(2) . . ?
C49 C48 Rh2 70.0(12) . . ?
C47 C48 Rh2 69.2(14) . . ?
C45 C49 C54 126(3) . . ?
C45 C49 C48 109(2) . . ?
C54 C49 C48 124(3) . . ?
C45 C49 Rh2 71.2(14) . . ?
C54 C49 Rh2 128(2) . . ?
C48 C49 Rh2 70.5(12) . . ?
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 F3 106(3) . . ?
F2 C55 F1 108(2) . . ?
F3 C55 F1 106(3) . . ?
F2 C55 S1 113(2) . . ?
F3 C55 S1 113.5(19) . . ?
F1 C55 S1 111(2) . . ?
F6 C56 F4 108(2) . . ?
F6 C56 F5 105(3) . . ?
F4 C56 F5 110(3) . . ?
F6 C56 S2 111(2) . . ?
F4 C56 S2 112(2) . . ?
F5 C56 S2 111.5(18) . . ?
F7 C57 F7 109(3) 2_655 . ?
F7 C57 F7 109(3) 2_655 3_665 ?
F7 C57 F7 109(3) . 3_665 ?
F7 C57 S3 110(3) 2_655 . ?
F7 C57 S3 110(3) . . ?
F7 C57 S3 110(3) 3_665 . ?
F8 C58 F8 109(4) 3 . ?
F8 C58 F8 109(4) 3 2 ?
F8 C58 F8 109(4) . 2 ?
F8 C58 S4 110(4) 3 . ?
F8 C58 S4 110(4) . . ?
F8 C58 S4 110(4) 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
Rh1 C37 2.10(2) . ?
Rh1 C39 2.11(3) . ?
Rh1 C36 2.13(2) . ?
Rh1 N5 2.139(18) . ?
Rh1 C35 2.15(2) . ?
Rh1 C38 2.15(2) . ?
Rh1 N2 2.171(19) . ?
Rh1 N1 2.182(17) . ?
Rh2 N8 2.090(19) 2_655 ?
Rh2 N3 2.094(18) . ?
Rh2 C47 2.14(3) . ?
Rh2 C45 2.14(3) . ?
Rh2 C49 2.15(2) . ?
Rh2 C48 2.15(2) . ?
Rh2 N4 2.168(18) . ?
Rh2 C46 2.17(2) . ?
Sr1 O2 2.481(17) . ?
Sr1 O2 2.481(17) 3_665 ?
Sr1 O2 2.481(17) 2_655 ?
Sr1 O3 2.55(2) 3_665 ?
Sr1 O3 2.55(2) . ?
Sr1 O3 2.55(2) 2_655 ?
Sr1 O11 2.60(4) . ?
Sr1 O13 3.1(2) . ?
S1 O4 1.39(3) . ?
S1 O5 1.41(3) . ?
S1 O3 1.419(19) . ?
S1 C55 1.80(3) . ?
S2 O6 1.36(3) . ?
S2 O8 1.43(2) . ?
S2 O7 1.43(3) . ?
S2 C56 1.82(3) . ?
S3 O9 1.44(4) 3_665 ?
S3 O9 1.44(4) 2_655 ?
S3 O9 1.44(4) . ?
S3 C57 1.81(5) . ?
S4 O10 1.40(4) . ?
S4 O10 1.40(4) 2 ?
S4 O10 1.40(4) 3 ?
S4 C58 1.79(7) . ?
O1 C20 1.28(3) . ?
O2 C29 1.24(3) . ?
N1 C1 1.31(3) . ?
N1 C14 1.35(3) . ?
N2 C3 1.36(3) . ?
N2 C2 1.38(3) . ?
N3 C2 1.32(3) . ?
N3 C8 1.44(3) . ?
N4 C1 1.33(3) . ?
N4 C9 1.37(3) . ?
N5 C15 1.29(3) . ?
N5 C19 1.33(3) . ?
N6 C20 1.28(4) . ?
N6 C21 1.51(3) . ?
N6 H6 0.8800 . ?
N7 C29 1.32(3) . ?
N7 C28 1.48(3) . ?
N7 H7 0.8800 . ?
N8 C34 1.34(3) . ?
N8 C30 1.39(3) . ?
F1 C55 1.34(3) . ?
F2 C55 1.28(3) . ?
F3 C55 1.30(4) . ?
F4 C56 1.33(4) . ?
F5 C56 1.38(3) . ?
F6 C56 1.33(4) . ?
F7 C57 1.27(2) . ?
F8 C58 1.35(3) . ?
C1 C2 1.41(3) . ?
C3 C8 1.41(3) . ?
C3 C4 1.45(3) . ?
C4 C5 1.33(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.38(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.38(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.44(4) . ?
C7 H7A 0.9500 . ?
C9 C10 1.36(3) . ?
C9 C14 1.47(3) . ?
C10 C11 1.38(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.44(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.41(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.37(3) . ?
C13 H13 0.9500 . ?
C15 C16 1.41(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.37(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.41(3) . ?
C17 C20 1.46(4) . ?
C18 C19 1.36(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.47(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.40(4) . ?
C22 C27 1.41(3) . ?
C23 C24 1.36(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.44(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.31(3) . ?
C25 C28 1.52(4) . ?
C26 C27 1.40(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C32 1.53(3) . ?
C30 C31 1.30(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.35(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.40(3) . ?
C33 C34 1.37(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C39 1.41(4) . ?
C35 C36 1.47(4) . ?
C35 C40 1.51(5) . ?
C36 C37 1.39(4) . ?
C36 C41 1.46(4) . ?
C37 C38 1.45(2) . ?
C37 C42 1.49(3) . ?
C38 C39 1.37(4) . ?
C38 C43 1.51(4) . ?
C39 C44 1.45(4) . ?
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 C49 1.36(4) . ?
C45 C46 1.47(4) . ?
C45 C50 1.55(4) . ?
C46 C47 1.42(4) . ?
C46 C51 1.49(5) . ?
C47 C48 1.48(4) . ?
C47 C52 1.51(4) . ?
C48 C53 1.40(4) . ?
C48 C49 1.45(4) . ?
C49 C54 1.44(4) . ?
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 . ?
C59 O12 1.43(4) . ?
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
N6 H6 O9 0.88 2.07 2.92(5) 164.9 2_655
N7 H7 O6 0.88 2.12 2.94(3) 155.8 2_765
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
O4 S1 O3 Sr1 -54(3) . . . . ?
O5 S1 O3 Sr1 169(2) . . . . ?
C55 S1 O3 Sr1 57(2) . . . . ?
C14 N1 C1 N4 -3(3) . . . . ?
Rh1 N1 C1 N4 -178.8(16) . . . . ?
C14 N1 C1 C2 167(2) . . . . ?
Rh1 N1 C1 C2 -8(3) . . . . ?
C9 N4 C1 N1 2(3) . . . . ?
Rh2 N4 C1 N1 -178.3(16) . . . . ?
C9 N4 C1 C2 -168(2) . . . . ?
Rh2 N4 C1 C2 11(2) . . . . ?
C8 N3 C2 N2 0(3) . . . . ?
Rh2 N3 C2 N2 178.6(16) . . . . ?
C8 N3 C2 C1 175(2) . . . . ?
Rh2 N3 C2 C1 -7(3) . . . . ?
C3 N2 C2 N3 -1(3) . . . . ?
Rh1 N2 C2 N3 -178.2(17) . . . . ?
C3 N2 C2 C1 -176(2) . . . . ?
Rh1 N2 C2 C1 7(3) . . . . ?
N1 C1 C2 N3 -174(2) . . . . ?
N4 C1 C2 N3 -3(3) . . . . ?
N1 C1 C2 N2 1(3) . . . . ?
N4 C1 C2 N2 171(2) . . . . ?
C2 N2 C3 C8 2(2) . . . . ?
Rh1 N2 C3 C8 176(3) . . . . ?
C2 N2 C3 C4 179(2) . . . . ?
Rh1 N2 C3 C4 -7(5) . . . . ?
N2 C3 C4 C5 -175(3) . . . . ?
C8 C3 C4 C5 1(4) . . . . ?
C3 C4 C5 C6 -4(5) . . . . ?
C4 C5 C6 C7 4(5) . . . . ?
C5 C6 C7 C8 -1(5) . . . . ?
N2 C3 C8 C7 179(3) . . . . ?
C4 C3 C8 C7 1(4) . . . . ?
N2 C3 C8 N3 -2(3) . . . . ?
C4 C3 C8 N3 -179(2) . . . . ?
C6 C7 C8 C3 -1(5) . . . . ?
C6 C7 C8 N3 179(3) . . . . ?
C2 N3 C8 C3 1(2) . . . . ?
Rh2 N3 C8 C3 -176.3(19) . . . . ?
C2 N3 C8 C7 -179(3) . . . . ?
Rh2 N3 C8 C7 3(5) . . . . ?
C1 N4 C9 C10 177(3) . . . . ?
Rh2 N4 C9 C10 -3(5) . . . . ?
C1 N4 C9 C14 0(2) . . . . ?
Rh2 N4 C9 C14 -180(2) . . . . ?
N4 C9 C10 C11 -177(2) . . . . ?
C14 C9 C10 C11 0(3) . . . . ?
C9 C10 C11 C12 -2(4) . . . . ?
C10 C11 C12 C13 2(4) . . . . ?
C11 C12 C13 C14 0(4) . . . . ?
C1 N1 C14 C13 -179(3) . . . . ?
Rh1 N1 C14 C13 -6(5) . . . . ?
C1 N1 C14 C9 2(2) . . . . ?
Rh1 N1 C14 C9 175.2(19) . . . . ?
C12 C13 C14 N1 179(2) . . . . ?
C12 C13 C14 C9 -2(4) . . . . ?
C10 C9 C14 N1 -178.8(19) . . . . ?
N4 C9 C14 N1 -1(2) . . . . ?
C10 C9 C14 C13 3(3) . . . . ?
N4 C9 C14 C13 -180(2) . . . . ?
C19 N5 C15 C16 -1(4) . . . . ?
Rh1 N5 C15 C16 171.6(18) . . . . ?
N5 C15 C16 C17 0(4) . . . . ?
C15 C16 C17 C18 -3(4) . . . . ?
C15 C16 C17 C20 -177(2) . . . . ?
C16 C17 C18 C19 7(4) . . . . ?
C20 C17 C18 C19 -179(2) . . . . ?
C15 N5 C19 C18 5(4) . . . . ?
Rh1 N5 C19 C18 -168(2) . . . . ?
C17 C18 C19 N5 -8(4) . . . . ?
C21 N6 C20 O1 7(4) . . . . ?
C21 N6 C20 C17 -177(2) . . . . ?
C16 C17 C20 O1 153(3) . . . . ?
C18 C17 C20 O1 -21(4) . . . . ?
C16 C17 C20 N6 -23(4) . . . . ?
C18 C17 C20 N6 163(2) . . . . ?
C20 N6 C21 C22 84(3) . . . . ?
N6 C21 C22 C23 -143(2) . . . . ?
N6 C21 C22 C27 38(3) . . . . ?
C27 C22 C23 C24 1(4) . . . . ?
C21 C22 C23 C24 -178(2) . . . . ?
C22 C23 C24 C25 -1(4) . . . . ?
C23 C24 C25 C26 2(4) . . . . ?
C23 C24 C25 C28 -176(2) . . . . ?
C24 C25 C26 C27 -4(4) . . . . ?
C28 C25 C26 C27 174(2) . . . . ?
C25 C26 C27 C22 5(4) . . . . ?
C23 C22 C27 C26 -3(3) . . . . ?
C21 C22 C27 C26 176(2) . . . . ?
C29 N7 C28 C25 -90(3) . . . . ?
C26 C25 C28 N7 47(3) . . . . ?
C24 C25 C28 N7 -135(2) . . . . ?
Sr1 O2 C29 N7 -61(7) . . . . ?
Sr1 O2 C29 C32 123(5) . . . . ?
C28 N7 C29 O2 -2(4) . . . . ?
C28 N7 C29 C32 174.0(19) . . . . ?
C34 N8 C30 C31 2(3) . . . . ?
Rh2 N8 C30 C31 173.6(19) 3_665 . . . ?
N8 C30 C31 C32 1(4) . . . . ?
C30 C31 C32 C33 -4(4) . . . . ?
C30 C31 C32 C29 176(2) . . . . ?
O2 C29 C32 C31 -29(3) . . . . ?
N7 C29 C32 C31 155(2) . . . . ?
O2 C29 C32 C33 151(2) . . . . ?
N7 C29 C32 C33 -25(3) . . . . ?
C31 C32 C33 C34 4(4) . . . . ?
C29 C32 C33 C34 -177(2) . . . . ?
C30 N8 C34 C33 -2(4) . . . . ?
Rh2 N8 C34 C33 -174(2) 3_665 . . . ?
C32 C33 C34 N8 -1(4) . . . . ?
C39 C35 C36 C37 1(3) . . . . ?
C40 C35 C36 C37 179(2) . . . . ?
Rh1 C35 C36 C37 60.2(17) . . . . ?
C39 C35 C36 C41 177(2) . . . . ?
C40 C35 C36 C41 -5(4) . . . . ?
Rh1 C35 C36 C41 -124(3) . . . . ?
C39 C35 C36 Rh1 -59.1(17) . . . . ?
C40 C35 C36 Rh1 119(2) . . . . ?
C41 C36 C37 C38 -172(2) . . . . ?
C35 C36 C37 C38 4(3) . . . . ?
Rh1 C36 C37 C38 64.3(16) . . . . ?
C41 C36 C37 C42 -3(4) . . . . ?
C35 C36 C37 C42 173(2) . . . . ?
Rh1 C36 C37 C42 -126(3) . . . . ?
C41 C36 C37 Rh1 123(2) . . . . ?
C35 C36 C37 Rh1 -60.6(16) . . . . ?
C36 C37 C38 C39 -7(3) . . . . ?
C42 C37 C38 C39 -177(3) . . . . ?
Rh1 C37 C38 C39 56.8(19) . . . . ?
C36 C37 C38 C43 175(2) . . . . ?
C42 C37 C38 C43 5(4) . . . . ?
Rh1 C37 C38 C43 -121(3) . . . . ?
C36 C37 C38 Rh1 -64.2(17) . . . . ?
C42 C37 C38 Rh1 126(3) . . . . ?
C37 C38 C39 C35 8(3) . . . . ?
C43 C38 C39 C35 -174(3) . . . . ?
Rh1 C38 C39 C35 64.0(18) . . . . ?
C37 C38 C39 C44 178(3) . . . . ?
C43 C38 C39 C44 -5(5) . . . . ?
Rh1 C38 C39 C44 -126(3) . . . . ?
C37 C38 C39 Rh1 -55.9(18) . . . . ?
C43 C38 C39 Rh1 122(3) . . . . ?
C36 C35 C39 C38 -6(3) . . . . ?
C40 C35 C39 C38 177(2) . . . . ?
Rh1 C35 C39 C38 -64.7(19) . . . . ?
C36 C35 C39 C44 -176(3) . . . . ?
C40 C35 C39 C44 6(4) . . . . ?
Rh1 C35 C39 C44 124(3) . . . . ?
C36 C35 C39 Rh1 59.1(16) . . . . ?
C40 C35 C39 Rh1 -118(3) . . . . ?
C49 C45 C46 C47 -1(3) . . . . ?
C50 C45 C46 C47 -176(2) . . . . ?
Rh2 C45 C46 C47 60.4(17) . . . . ?
C49 C45 C46 C51 -178(3) . . . . ?
C50 C45 C46 C51 6(5) . . . . ?
Rh2 C45 C46 C51 -117(3) . . . . ?
C49 C45 C46 Rh2 -61.0(18) . . . . ?
C50 C45 C46 Rh2 123(3) . . . . ?
C45 C46 C47 C48 1(3) . . . . ?
C51 C46 C47 C48 178(3) . . . . ?
Rh2 C46 C47 C48 60.7(18) . . . . ?
C45 C46 C47 C52 176(3) . . . . ?
C51 C46 C47 C52 -6(4) . . . . ?
Rh2 C46 C47 C52 -124(3) . . . . ?
C45 C46 C47 Rh2 -60.2(17) . . . . ?
C51 C46 C47 Rh2 118(3) . . . . ?
C46 C47 C48 C53 171(3) . . . . ?
C52 C47 C48 C53 -4(4) . . . . ?
Rh2 C47 C48 C53 -127(3) . . . . ?
C46 C47 C48 C49 0(3) . . . . ?
C52 C47 C48 C49 -176(3) . . . . ?
Rh2 C47 C48 C49 61.4(15) . . . . ?
C46 C47 C48 Rh2 -61.7(18) . . . . ?
C52 C47 C48 Rh2 123(3) . . . . ?
C46 C45 C49 C54 -176(3) . . . . ?
C50 C45 C49 C54 0(4) . . . . ?
Rh2 C45 C49 C54 124(3) . . . . ?
C46 C45 C49 C48 0(3) . . . . ?
C50 C45 C49 C48 176(2) . . . . ?
Rh2 C45 C49 C48 -60.4(16) . . . . ?
C46 C45 C49 Rh2 60.8(18) . . . . ?
C50 C45 C49 Rh2 -124(3) . . . . ?
C53 C48 C49 C45 -172(3) . . . . ?
C47 C48 C49 C45 0(3) . . . . ?
Rh2 C48 C49 C45 60.8(17) . . . . ?
C53 C48 C49 C54 4(4) . . . . ?
C47 C48 C49 C54 176(3) . . . . ?
Rh2 C48 C49 C54 -123(3) . . . . ?
C53 C48 C49 Rh2 127(3) . . . . ?
C47 C48 C49 Rh2 -60.8(16) . . . . ?
O4 S1 C55 F2 -53(3) . . . . ?
O5 S1 C55 F2 67(3) . . . . ?
O3 S1 C55 F2 -175(2) . . . . ?
O4 S1 C55 F3 67(3) . . . . ?
O5 S1 C55 F3 -173(2) . . . . ?
O3 S1 C55 F3 -55(3) . . . . ?
O4 S1 C55 F1 -173(2) . . . . ?
O5 S1 C55 F1 -53(3) . . . . ?
O3 S1 C55 F1 65(2) . . . . ?
O6 S2 C56 F6 -59(2) . . . . ?
O8 S2 C56 F6 -179(2) . . . . ?
O7 S2 C56 F6 59(3) . . . . ?
O6 S2 C56 F4 62(2) . . . . ?
O8 S2 C56 F4 -59(2) . . . . ?
O7 S2 C56 F4 179(2) . . . . ?
O6 S2 C56 F5 -175(3) . . . . ?
O8 S2 C56 F5 64(3) . . . . ?
O7 S2 C56 F5 -57(3) . . . . ?
O9 S3 C57 F7 170(3) 3_665 . . 2_655 ?
O9 S3 C57 F7 -70(3) 2_655 . . 2_655 ?
O9 S3 C57 F7 50(3) . . . 2_655 ?
O9 S3 C57 F7 50(3) 3_665 . . . ?
O9 S3 C57 F7 170(3) 2_655 . . . ?
O9 S3 C57 F7 -70(3) . . . . ?
O9 S3 C57 F7 -70(3) 3_665 . . 3_665 ?
O9 S3 C57 F7 50(3) 2_655 . . 3_665 ?
O9 S3 C57 F7 170(3) . . . 3_665 ?
O10 S4 C58 F8 -170(3) . . . 3 ?
O10 S4 C58 F8 70(3) 2 . . 3 ?
O10 S4 C58 F8 -50(3) 3 . . 3 ?
O10 S4 C58 F8 -50(3) . . . . ?
O10 S4 C58 F8 -170(3) 2 . . . ?
O10 S4 C58 F8 70(3) 3 . . . ?
O10 S4 C58 F8 70(3) . . . 2 ?
O10 S4 C58 F8 -50(3) 2 . . 2 ?
O10 S4 C58 F8 -170(3) 3 . . 2 ?
