#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:06:46 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557437.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_1557437
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            'C172 H168 Ca F21 N24 O30 Rh6 S7'
_chemical_formula_weight         4332.25
_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                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                120.00(3)
_cell_formula_units_Z            2
_cell_length_a                   23.302(5)
_cell_length_b                   23.302(5)
_cell_length_c                   21.347(4)
_cell_measurement_temperature    173(2)
_cell_volume                     10038(5)
_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 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            96191
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.992
_diffrn_reflns_theta_min         3.300
_exptl_absorpt_coefficient_mu    3.684
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             4398
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.273(15)
_refine_ls_extinction_coef       0.00051(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         13702
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1130P)²+8.6199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1621
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                13072
_reflns_number_total             13702
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc05796j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1557437--1557441.cif.'
_cod_original_cell_volume        10039(5)
_cod_database_code               1557437
_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   0.526
_shelx_estimated_absorpt_t_max   0.710
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 0.64341(2) 1.05603(2) 0.45181(3) 0.04473(17) Uani 1 1 d . . . . .
Rh2 Rh 0.74120(3) 0.94261(3) 0.62120(3) 0.04718(18) Uani 1 1 d . . . . .
Ca1 Ca 0.333333 0.666667 0.30768(16) 0.0506(6) Uani 1 3 d S T P . .
S1 S 0.3051(3) 0.5240(3) 0.2059(3) 0.1133(14) Uani 1 1 d . U . . .
S2 S 0.333333 0.666667 0.7467(2) 0.0572(8) Uani 1 3 d S T P . .
N1 N 0.6869(3) 0.9923(3) 0.4521(4) 0.0450(13) Uani 1 1 d . . . . .
N2 N 0.6342(3) 1.0288(3) 0.5501(3) 0.0420(13) Uani 1 1 d . . . . .
N3 N 0.6760(3) 0.9854(3) 0.6200(3) 0.0402(11) Uani 1 1 d . . . . .
N4 N 0.7289(4) 0.9489(4) 0.5209(4) 0.0492(15) Uani 1 1 d . . . . .
N5 N 0.5488(3) 0.9732(3) 0.4319(3) 0.0420(14) Uani 1 1 d . . . . .
N6 N 0.1878(3) 0.3428(3) 0.6206(4) 0.0501(14) Uani 1 1 d . . . . .
N7 N 0.3060(3) 0.8099(3) 0.4140(4) 0.0461(14) Uani 1 1 d . . . . .
H7 H 0.312570 0.847847 0.429166 0.055 Uiso 1 1 calc R U . . .
O1 O 0.3549(3) 0.7577(3) 0.3668(3) 0.0550(14) Uani 1 1 d . . . . .
N8 N 0.1763(4) 0.5539(4) 0.6538(4) 0.0545(17) Uani 1 1 d . . . . .
H8 H 0.210221 0.558876 0.676091 0.065 Uiso 1 1 calc R U . . .
O2 O 0.0896(3) 0.4862(3) 0.5915(4) 0.0642(17) Uani 1 1 d . . . . .
O3 O 0.3140(5) 0.5774(5) 0.2454(5) 0.087(3) Uani 1 1 d . . . . .
O4 O 0.3401(11) 0.4926(13) 0.2215(12) 0.200(9) Uani 1 1 d . U . . .
O5 O 0.3183(11) 0.5396(12) 0.1413(8) 0.187(8) Uani 1 1 d . U . . .
O6 O 0.2955(4) 0.5978(4) 0.7301(4) 0.076(2) Uani 1 1 d . . . . .
C1 C 0.6994(3) 0.9843(4) 0.5109(3) 0.0389(14) Uani 1 1 d . . . . .
C2 C 0.6712(4) 1.0023(4) 0.5614(4) 0.0405(14) Uani 1 1 d . . . . .
C3 C 0.6092(4) 1.0306(4) 0.6095(4) 0.0441(16) Uani 1 1 d . . . . .
C4 C 0.5643(4) 1.0494(4) 0.6289(5) 0.055(2) Uani 1 1 d . . . . .
H4 H 0.544741 1.065900 0.600327 0.066 Uiso 1 1 calc R U . . .
C5 C 0.5491(5) 1.0428(6) 0.6929(6) 0.065(3) Uani 1 1 d . . . . .
H5 H 0.521367 1.058719 0.708176 0.078 Uiso 1 1 calc R U . . .
C6 C 0.5719(6) 1.0149(6) 0.7341(5) 0.066(2) Uani 1 1 d . . . . .
H6 H 0.557446 1.009073 0.776437 0.079 Uiso 1 1 calc R U . . .
C7 C 0.6164(4) 0.9944(5) 0.7155(4) 0.0536(19) Uani 1 1 d . . . . .
H7A H 0.633016 0.975273 0.744341 0.064 Uiso 1 1 calc R U . . .
C8 C 0.6351(4) 1.0034(4) 0.6531(4) 0.0447(16) Uani 1 1 d . . . . .
C9 C 0.7419(6) 0.9347(6) 0.4624(6) 0.074(3) Uani 1 1 d D . . . .
C10 C 0.7838(10) 0.9123(10) 0.4392(11) 0.058(5) Uani 0.519(19) 1 d . U P A 1
H10 H 0.806542 0.898757 0.467061 0.070 Uiso 0.519(19) 1 calc R U P A 1
C11 C 0.7912(14) 0.9104(14) 0.3757(10) 0.076(7) Uani 0.519(19) 1 d . U P A 1
H11 H 0.818130 0.893401 0.360743 0.091 Uiso 0.519(19) 1 calc R U P A 1
C12 C 0.7617(13) 0.9320(12) 0.3313(10) 0.074(6) Uani 0.519(19) 1 d . U P A 1
H12 H 0.763091 0.923123 0.288076 0.088 Uiso 0.519(19) 1 calc R U P A 1
C13 C 0.7314(11) 0.9654(10) 0.3505(10) 0.058(5) Uani 0.519(19) 1 d . U P A 1
H13 H 0.720525 0.989368 0.321540 0.069 Uiso 0.519(19) 1 calc R U P A 1
C10' C 0.7455(8) 0.8768(9) 0.4437(8) 0.068(6) Uani 0.481(19) 1 d D U P A 2
H10' H 0.761759 0.857799 0.473211 0.082 Uiso 0.481(19) 1 calc R U P A 2
C11' C 0.7258(9) 0.8462(10) 0.3824(8) 0.060(5) Uani 0.481(19) 1 d D U P A 2
H11' H 0.728485 0.807824 0.372539 0.072 Uiso 0.481(19) 1 calc R U P A 2
C12' C 0.7024(9) 0.8745(9) 0.3374(8) 0.052(5) Uani 0.481(19) 1 d D U P A 2
H12' H 0.690351 0.856855 0.296332 0.062 Uiso 0.481(19) 1 calc R U P A 2
C13' C 0.6974(10) 0.9336(10) 0.3576(7) 0.055(5) Uani 0.481(19) 1 d D U P A 2
H13' H 0.680769 0.952105 0.328031 0.066 Uiso 0.481(19) 1 calc R U P A 2
C14 C 0.7157(5) 0.9637(5) 0.4175(4) 0.063(2) Uani 1 1 d D . . . .
C15 C 0.5378(4) 0.9375(4) 0.3793(4) 0.0442(16) Uani 1 1 d . . . . .
H15 H 0.573739 0.949508 0.351278 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4766(4) 0.8842(4) 0.3639(4) 0.0467(17) Uani 1 1 d . . . . .
H16 H 0.470882 0.859857 0.326476 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4237(4) 0.8670(4) 0.4042(4) 0.0462(17) Uani 1 1 d . . . . .
C18 C 0.4350(4) 0.9035(4) 0.4595(4) 0.0470(16) Uani 1 1 d . . . . .
H18 H 0.400334 0.892480 0.488801 0.056 Uiso 1 1 calc R U . . .
C19 C 0.4980(4) 0.9561(4) 0.4704(4) 0.0451(17) Uani 1 1 d . . . . .
H19 H 0.505410 0.981412 0.507459 0.054 Uiso 1 1 calc R U . . .
C20 C 0.3572(4) 0.8061(4) 0.3930(4) 0.0448(16) Uani 1 1 d . . . . .
C21 C 0.2384(4) 0.7530(4) 0.4131(5) 0.0508(18) Uani 1 1 d . . . . .
H21A H 0.235056 0.722184 0.379500 0.061 Uiso 1 1 calc R U . . .
H21B H 0.207119 0.768771 0.402849 0.061 Uiso 1 1 calc R U . . .
C22 C 0.2177(4) 0.7156(4) 0.4749(4) 0.0445(16) Uani 1 1 d . . . . .
C23 C 0.1624(4) 0.7045(4) 0.5057(4) 0.0440(16) Uani 1 1 d . . . . .
H23 H 0.136152 0.721629 0.489198 0.053 Uiso 1 1 calc R U . . .
C24 C 0.1434(4) 0.6682(4) 0.5615(4) 0.0484(17) Uani 1 1 d . . . . .
H24 H 0.103684 0.660304 0.581515 0.058 Uiso 1 1 calc R U . . .
C25 C 0.1801(4) 0.6436(4) 0.5883(4) 0.0460(17) Uani 1 1 d . . . . .
C26 C 0.2354(4) 0.6542(5) 0.5571(5) 0.057(2) Uani 1 1 d . . . . .
H26 H 0.261678 0.637216 0.573795 0.068 Uiso 1 1 calc R U . . .
C27 C 0.2545(4) 0.6898(5) 0.5005(5) 0.058(2) Uani 1 1 d . . . . .
H27 H 0.293325 0.696284 0.479643 0.070 Uiso 1 1 calc R U . . .
C28 C 0.1596(5) 0.6062(5) 0.6498(5) 0.0537(19) Uani 1 1 d . . . . .
H28A H 0.181629 0.637862 0.684626 0.064 Uiso 1 1 calc R U . . .
H28B H 0.111158 0.586515 0.655190 0.064 Uiso 1 1 calc R U . . .
C29 C 0.1372(4) 0.4968(4) 0.6216(5) 0.0544(18) Uani 1 1 d . . . . .
C30 C 0.2151(4) 0.3911(4) 0.6649(4) 0.0496(18) Uani 1 1 d . . . . .
H30 H 0.243871 0.389368 0.695341 0.059 Uiso 1 1 calc R U . . .
C31 C 0.2022(4) 0.4416(4) 0.6665(4) 0.0513(18) Uani 1 1 d . . . . .
H31 H 0.223482 0.475646 0.696878 0.062 Uiso 1 1 calc R U . . .
C32 C 0.1581(4) 0.4440(4) 0.6243(5) 0.0503(17) Uani 1 1 d . . . . .
C33 C 0.1307(5) 0.3954(5) 0.5799(5) 0.060(2) Uani 1 1 d . . . . .
H33 H 0.101155 0.396108 0.549740 0.072 Uiso 1 1 calc R U . . .
C34 C 0.1459(4) 0.3454(5) 0.5788(5) 0.0550(19) Uani 1 1 d . . . . .
H34 H 0.126218 0.311818 0.547787 0.066 Uiso 1 1 calc R U . . .
C35 C 0.6331(5) 1.1423(4) 0.4420(5) 0.055(2) Uani 1 1 d . . . . .
C36 C 0.6968(7) 1.1611(5) 0.4732(6) 0.079(3) Uani 1 1 d . . . . .
C37 C 0.7348(5) 1.1470(5) 0.4337(6) 0.073(3) Uani 1 1 d . . . . .
C38 C 0.6970(5) 1.1191(6) 0.3739(5) 0.068(3) Uani 1 1 d . . . . .
C39 C 0.6372(5) 1.1202(5) 0.3812(5) 0.058(2) Uani 1 1 d . . . . .
C40 C 0.5775(7) 1.1501(6) 0.4671(6) 0.077(3) Uani 1 1 d . . . . .
H40A H 0.576554 1.186707 0.445429 0.116 Uiso 1 1 calc R U . . .
H40B H 0.584006 1.159685 0.512091 0.116 Uiso 1 1 calc R U . . .
H40C H 0.535387 1.109033 0.460315 0.116 Uiso 1 1 calc R U . . .
C41 C 0.7122(10) 1.1893(7) 0.5388(8) 0.111(6) Uani 1 1 d . . . . .
H41A H 0.742936 1.177793 0.558814 0.166 Uiso 1 1 calc R U . . .
H41B H 0.671108 1.170709 0.563144 0.166 Uiso 1 1 calc R U . . .
H41C H 0.732478 1.237591 0.536821 0.166 Uiso 1 1 calc R U . . .
C42 C 0.8027(6) 1.1536(7) 0.4429(10) 0.109(6) Uani 1 1 d . . . . .
H42A H 0.836844 1.200562 0.442297 0.164 Uiso 1 1 calc R U . . .
H42B H 0.811061 1.130316 0.409037 0.164 Uiso 1 1 calc R U . . .
H42C H 0.803797 1.134136 0.483244 0.164 Uiso 1 1 calc R U . . .
C43 C 0.7244(9) 1.1034(9) 0.3194(8) 0.108(5) Uani 1 1 d . . . . .
H43A H 0.688444 1.075616 0.290411 0.163 Uiso 1 1 calc R U . . .
H43B H 0.746982 1.079609 0.332795 0.163 Uiso 1 1 calc R U . . .
H43C H 0.756076 1.144574 0.298204 0.163 Uiso 1 1 calc R U . . .
C44 C 0.5849(6) 1.0983(6) 0.3308(6) 0.074(3) Uani 1 1 d . . . . .
H44A H 0.602671 1.128422 0.294912 0.111 Uiso 1 1 calc R U . . .
H44B H 0.546063 1.099126 0.347400 0.111 Uiso 1 1 calc R U . . .
H44C H 0.571899 1.053201 0.317441 0.111 Uiso 1 1 calc R U . . .
C45 C 0.8340(4) 1.0278(5) 0.6486(5) 0.060(2) Uani 1 1 d . . . . .
C46 C 0.7959(5) 0.9908(7) 0.7044(5) 0.073(3) Uani 1 1 d . . . . .
C47 C 0.7871(5) 0.9250(7) 0.7015(5) 0.074(3) Uani 1 1 d . . . . .
C48 C 0.8169(5) 0.9196(7) 0.6470(6) 0.072(3) Uani 1 1 d . . . . .
C49 C 0.8483(4) 0.9852(5) 0.6161(5) 0.060(2) Uani 1 1 d . . . . .
C50 C 0.8555(6) 1.0988(7) 0.6323(9) 0.093(4) Uani 1 1 d . . . . .
H50A H 0.824582 1.110954 0.650987 0.139 Uiso 1 1 calc R U . . .
H50B H 0.855596 1.103550 0.586683 0.139 Uiso 1 1 calc R U . . .
H50C H 0.900141 1.127995 0.648660 0.139 Uiso 1 1 calc R U . . .
C51 C 0.7771(8) 1.0251(11) 0.7522(8) 0.119(7) Uani 1 1 d . . . . .
H51A H 0.736962 0.992431 0.774129 0.178 Uiso 1 1 calc R U . . .
H51B H 0.768662 1.057675 0.731529 0.178 Uiso 1 1 calc R U . . .
H51C H 0.813282 1.047616 0.782443 0.178 Uiso 1 1 calc R U . . .
C52 C 0.7517(7) 0.8725(10) 0.7489(7) 0.107(6) Uani 1 1 d . . . . .
H52A H 0.717536 0.832280 0.728289 0.161 Uiso 1 1 calc R U . . .
H52B H 0.730948 0.887542 0.779767 0.161 Uiso 1 1 calc R U . . .
H52C H 0.783277 0.862864 0.770140 0.161 Uiso 1 1 calc R U . . .
C53 C 0.8236(7) 0.8612(8) 0.6287(9) 0.096(4) Uani 1 1 d . . . . .
H53A H 0.852915 0.856325 0.658439 0.144 Uiso 1 1 calc R U . . .
H53B H 0.842372 0.868093 0.586503 0.144 Uiso 1 1 calc R U . . .
H53C H 0.779862 0.821077 0.629305 0.144 Uiso 1 1 calc R U . . .
C54 C 0.8871(7) 0.9978(8) 0.5565(7) 0.085(4) Uani 1 1 d . . . . .
H54A H 0.921634 1.044579 0.554493 0.127 Uiso 1 1 calc R U . . .
H54B H 0.857309 0.987051 0.520498 0.127 Uiso 1 1 calc R U . . .
H54C H 0.907683 0.970005 0.555527 0.127 Uiso 1 1 calc R U . . .
C55 C 0.2187(18) 0.4603(16) 0.2121(14) 0.189(12) Uani 1 1 d D U . . .
C56 C 0.333333 0.666667 0.8300(10) 0.071(5) Uani 1 3 d S T P . .
F1 F 0.2043(12) 0.4522(10) 0.2709(8) 0.211(8) Uani 1 1 d D U . . .
F2 F 0.1796(11) 0.4801(17) 0.1942(15) 0.272(13) Uani 1 1 d D U . . .
F3 F 0.2081(16) 0.4037(15) 0.1778(16) 0.319(15) Uani 1 1 d D U . . .
F4 F 0.2721(5) 0.6333(5) 0.8524(4) 0.107(3) Uani 1 1 d . . . . .
C57 C 0.2951(10) 0.4667(13) 0.8248(9) 0.125(7) Uani 1 1 d . . . . .
O9 O 0.2574(5) 0.3979(7) 0.8134(5) 0.103(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Ca Ca 0.3953 1.0257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.0162 2.8654 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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
N5 Rh1 C35 106.3(3) . . ?
N5 Rh1 C38 116.7(4) . . ?
C35 Rh1 C38 65.5(4) . . ?
N5 Rh1 C37 157.3(4) . . ?
C35 Rh1 C37 65.2(4) . . ?
C38 Rh1 C37 40.7(5) . . ?
N5 Rh1 C36 144.8(4) . . ?
C35 Rh1 C36 40.0(4) . . ?
C38 Rh1 C36 65.4(5) . . ?
C37 Rh1 C36 37.1(5) . . ?
N5 Rh1 N2 91.2(2) . . ?
C35 Rh1 N2 109.0(3) . . ?
C38 Rh1 N2 152.0(4) . . ?
C37 Rh1 N2 111.4(4) . . ?
C36 Rh1 N2 92.5(4) . . ?
N5 Rh1 N1 90.3(2) . . ?
C35 Rh1 N1 161.1(3) . . ?
C38 Rh1 N1 99.1(4) . . ?
C37 Rh1 N1 96.0(4) . . ?
C36 Rh1 N1 124.7(4) . . ?
N2 Rh1 N1 79.0(3) . . ?
N5 Rh1 C39 95.2(3) . . ?
C35 Rh1 C39 38.2(4) . . ?
C38 Rh1 C39 38.1(4) . . ?
C37 Rh1 C39 64.7(4) . . ?
C36 Rh1 C39 64.4(4) . . ?
N2 Rh1 C39 147.0(4) . . ?
N1 Rh1 C39 133.1(4) . . ?
N6 Rh2 C46 123.4(4) 2_665 . ?
N6 Rh2 C48 99.5(4) 2_665 . ?
C46 Rh2 C48 64.7(5) . . ?
N6 Rh2 C45 160.8(3) 2_665 . ?
C46 Rh2 C45 40.1(4) . . ?
C48 Rh2 C45 65.9(5) . . ?
N6 Rh2 C47 94.6(4) 2_665 . ?
C46 Rh2 C47 39.1(5) . . ?
C48 Rh2 C47 37.6(5) . . ?
C45 Rh2 C47 66.3(4) . . ?
N6 Rh2 N4 89.1(3) 2_665 . ?
C46 Rh2 N4 147.4(4) . . ?
C48 Rh2 N4 114.9(4) . . ?
C45 Rh2 N4 108.0(4) . . ?
C47 Rh2 N4 152.4(4) . . ?
N6 Rh2 C49 135.8(3) 2_665 . ?
C46 Rh2 C49 63.8(4) . . ?
C48 Rh2 C49 39.9(4) . . ?
C45 Rh2 C49 37.2(4) . . ?
C47 Rh2 C49 64.2(4) . . ?
N4 Rh2 C49 94.5(4) . . ?
N6 Rh2 N3 90.5(2) 2_665 . ?
C46 Rh2 N3 97.9(4) . . ?
C48 Rh2 N3 162.6(4) . . ?
C45 Rh2 N3 100.8(3) . . ?
C47 Rh2 N3 127.9(4) . . ?
N4 Rh2 N3 79.2(3) . . ?
C49 Rh2 N3 133.5(3) . . ?
O1 Ca1 O1 92.7(3) 2_665 3_565 ?
O1 Ca1 O1 92.7(3) 2_665 . ?
O1 Ca1 O1 92.7(3) 3_565 . ?
O1 Ca1 O3 89.2(3) 2_665 . ?
O1 Ca1 O3 87.8(3) 3_565 . ?
O1 Ca1 O3 178.0(4) . . ?
O1 Ca1 O3 87.8(3) 2_665 3_565 ?
O1 Ca1 O3 178.0(3) 3_565 3_565 ?
O1 Ca1 O3 89.2(3) . 3_565 ?
O3 Ca1 O3 90.3(4) . 3_565 ?
O1 Ca1 O3 178.0(3) 2_665 2_665 ?
O1 Ca1 O3 89.2(3) 3_565 2_665 ?
O1 Ca1 O3 87.8(3) . 2_665 ?
O3 Ca1 O3 90.3(4) . 2_665 ?
O3 Ca1 O3 90.3(4) 3_565 2_665 ?
O4 S1 O5 105.1(16) . . ?
O4 S1 O3 116.9(11) . . ?
O5 S1 O3 115.6(12) . . ?
O4 S1 C55 104.9(17) . . ?
O5 S1 C55 106.9(13) . . ?
O3 S1 C55 106.7(11) . . ?
O6 S2 O6 114.1(3) 2_665 . ?
O6 S2 O6 114.1(3) 2_665 3_565 ?
O6 S2 O6 114.1(3) . 3_565 ?
O6 S2 C56 104.3(4) 2_665 . ?
O6 S2 C56 104.3(4) . . ?
O6 S2 C56 104.3(4) 3_565 . ?
C1 N1 C14 104.2(7) . . ?
C1 N1 Rh1 108.0(5) . . ?
C14 N1 Rh1 146.8(6) . . ?
C2 N2 C3 103.2(6) . . ?
C2 N2 Rh1 108.9(5) . . ?
C3 N2 Rh1 147.7(5) . . ?
C2 N3 C8 102.2(6) . . ?
C2 N3 Rh2 109.0(5) . . ?
C8 N3 Rh2 148.7(6) . . ?
C1 N4 C9 104.5(7) . . ?
C1 N4 Rh2 109.1(5) . . ?
C9 N4 Rh2 146.3(6) . . ?
C19 N5 C15 117.8(7) . . ?
C19 N5 Rh1 120.9(5) . . ?
C15 N5 Rh1 121.3(5) . . ?
C34 N6 C30 118.1(8) . . ?
C34 N6 Rh2 119.3(6) . 3_565 ?
C30 N6 Rh2 122.3(6) . 3_565 ?
C20 N7 C21 122.3(7) . . ?
C20 N7 H7 118.9 . . ?
C21 N7 H7 118.9 . . ?
C20 O1 Ca1 168.7(6) . . ?
C29 N8 C28 117.5(8) . . ?
C29 N8 H8 121.3 . . ?
C28 N8 H8 121.3 . . ?
S1 O3 Ca1 177.3(7) . . ?
N1 C1 N4 117.4(7) . . ?
N1 C1 C2 120.5(7) . . ?
N4 C1 C2 121.1(7) . . ?
N2 C2 N3 119.0(7) . . ?
N2 C2 C1 120.5(7) . . ?
N3 C2 C1 120.1(7) . . ?
C4 C3 N2 132.1(8) . . ?
C4 C3 C8 120.2(8) . . ?
N2 C3 C8 107.6(7) . . ?
C3 C4 C5 116.5(9) . . ?
C3 C4 H4 121.8 . . ?
C5 C4 H4 121.8 . . ?
C6 C5 C4 123.4(9) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C5 C6 C7 121.1(9) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 116.9(9) . . ?
C8 C7 H7A 121.5 . . ?
C6 C7 H7A 121.5 . . ?
C7 C8 N3 130.2(8) . . ?
C7 C8 C3 121.7(8) . . ?
N3 C8 C3 107.9(7) . . ?
N4 C9 C10 133.8(13) . . ?
N4 C9 C10' 127.0(11) . . ?
N4 C9 C14 107.0(8) . . ?
C10 C9 C14 117.7(13) . . ?
C10' C9 C14 118.6(12) . . ?
C11 C10 C9 118.9(18) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 124.4(19) . . ?
C10 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
C13 C12 C11 119.5(19) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 118.4(19) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C11' C10' C9 123.7(16) . . ?
C11' C10' H10' 118.1 . . ?
C9 C10' H10' 118.1 . . ?
C12' C11' C10' 118.8(18) . . ?
C12' C11' H11' 120.6 . . ?
C10' C11' H11' 120.6 . . ?
C11' C12' C13' 117.2(16) . . ?
C11' C12' H12' 121.4 . . ?
C13' C12' H12' 121.4 . . ?
C14 C13' C12' 124.8(15) . . ?
C14 C13' H13' 117.6 . . ?
C12' C13' H13' 117.6 . . ?
N1 C14 C13' 128.8(10) . . ?
N1 C14 C13 133.3(12) . . ?
N1 C14 C9 106.7(8) . . ?
C13' C14 C9 116.8(11) . . ?
C13 C14 C9 119.4(12) . . ?
N5 C15 C16 123.1(8) . . ?
N5 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 118.7(8) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C16 C17 C18 118.4(7) . . ?
C16 C17 C20 121.3(8) . . ?
C18 C17 C20 120.0(7) . . ?
C19 C18 C17 118.3(8) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
N5 C19 C18 123.7(8) . . ?
N5 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
O1 C20 N7 126.0(8) . . ?
O1 C20 C17 119.1(7) . . ?
N7 C20 C17 114.9(7) . . ?
N7 C21 C22 113.3(7) . . ?
N7 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N7 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C27 117.6(8) . . ?
C23 C22 C21 121.9(7) . . ?
C27 C22 C21 120.4(7) . . ?
C22 C23 C24 120.9(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 122.2(8) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 C25 C24 116.8(8) . . ?
C26 C25 C28 121.9(8) . . ?
C24 C25 C28 121.3(8) . . ?
C25 C26 C27 121.5(8) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C26 121.0(8) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
N8 C28 C25 113.1(7) . . ?
N8 C28 H28A 109.0 . . ?
C25 C28 H28A 109.0 . . ?
N8 C28 H28B 109.0 . . ?
C25 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
O2 C29 N8 124.7(8) . . ?
O2 C29 C32 119.3(9) . . ?
N8 C29 C32 116.0(8) . . ?
C31 C30 N6 121.6(8) . . ?
C31 C30 H30 119.2 . . ?
N6 C30 H30 119.2 . . ?
C30 C31 C32 120.6(9) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 117.6(9) . . ?
C33 C32 C29 115.8(8) . . ?
C31 C32 C29 126.6(9) . . ?
C32 C33 C34 120.2(9) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
N6 C34 C33 121.7(9) . . ?
N6 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C39 C35 C36 106.3(10) . . ?
C39 C35 C40 126.3(9) . . ?
C36 C35 C40 127.2(11) . . ?
C39 C35 Rh1 71.9(5) . . ?
C36 C35 Rh1 70.6(6) . . ?
C40 C35 Rh1 126.0(7) . . ?
C37 C36 C35 108.8(10) . . ?
C37 C36 C41 129.1(14) . . ?
C35 C36 C41 122.0(15) . . ?
C37 C36 Rh1 71.1(7) . . ?
C35 C36 Rh1 69.3(5) . . ?
C41 C36 Rh1 124.3(9) . . ?
C36 C37 C38 108.5(10) . . ?
C36 C37 C42 131.0(14) . . ?
C38 C37 C42 120.5(14) . . ?
C36 C37 Rh1 71.9(6) . . ?
C38 C37 Rh1 69.5(5) . . ?
C42 C37 Rh1 122.7(8) . . ?
C39 C38 C43 130.4(12) . . ?
C39 C38 C37 105.6(10) . . ?
C43 C38 C37 123.5(12) . . ?
C39 C38 Rh1 71.8(5) . . ?
C43 C38 Rh1 128.5(10) . . ?
C37 C38 Rh1 69.8(6) . . ?
C38 C39 C35 110.6(9) . . ?
C38 C39 C44 123.6(11) . . ?
C35 C39 C44 125.8(10) . . ?
C38 C39 Rh1 70.0(5) . . ?
C35 C39 Rh1 69.8(5) . . ?
C44 C39 Rh1 125.5(7) . . ?
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 106.0(10) . . ?
C49 C45 C50 127.2(11) . . ?
C46 C45 C50 126.7(12) . . ?
C49 C45 Rh2 72.2(6) . . ?
C46 C45 Rh2 69.5(5) . . ?
C50 C45 Rh2 125.1(8) . . ?
C47 C46 C45 108.1(10) . . ?
C47 C46 C51 132.4(14) . . ?
C45 C46 C51 119.4(15) . . ?
C47 C46 Rh2 71.1(6) . . ?
C45 C46 Rh2 70.4(5) . . ?
C51 C46 Rh2 126.2(8) . . ?
C48 C47 C46 108.6(10) . . ?
C48 C47 C52 126.3(15) . . ?
C46 C47 C52 125.0(14) . . ?
C48 C47 Rh2 70.8(6) . . ?
C46 C47 Rh2 69.8(6) . . ?
C52 C47 Rh2 125.0(8) . . ?
C47 C48 C49 106.9(12) . . ?
C47 C48 C53 125.7(13) . . ?
C49 C48 C53 126.8(12) . . ?
C47 C48 Rh2 71.6(6) . . ?
C49 C48 Rh2 70.9(5) . . ?
C53 C48 Rh2 129.0(9) . . ?
C45 C49 C48 110.2(10) . . ?
C45 C49 C54 128.5(11) . . ?
C48 C49 C54 121.3(11) . . ?
C45 C49 Rh2 70.7(5) . . ?
C48 C49 Rh2 69.2(5) . . ?
C54 C49 Rh2 124.9(8) . . ?
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 100(3) . . ?
F2 C55 F3 111(3) . . ?
F1 C55 F3 117(3) . . ?
F2 C55 S1 113(2) . . ?
F1 C55 S1 107(3) . . ?
F3 C55 S1 109(2) . . ?
F4 C56 F4 107.8(10) 3_565 2_665 ?
F4 C56 F4 107.8(10) 3_565 . ?
F4 C56 F4 107.8(10) 2_665 . ?
F4 C56 S2 111.1(9) 3_565 . ?
F4 C56 S2 111.1(9) 2_665 . ?
F4 C56 S2 111.1(9) . . ?
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 N5 2.124(6) . ?
Rh1 C35 2.152(8) . ?
Rh1 C38 2.156(10) . ?
Rh1 C37 2.160(10) . ?
Rh1 C36 2.170(11) . ?
Rh1 N2 2.171(7) . ?
Rh1 N1 2.176(6) . ?
Rh1 C39 2.179(9) . ?
Rh2 N6 2.133(7) 2_665 ?
Rh2 C46 2.147(10) . ?
Rh2 C48 2.155(10) . ?
Rh2 C45 2.160(9) . ?
Rh2 C47 2.166(10) . ?
Rh2 N4 2.174(8) . ?
Rh2 C49 2.179(8) . ?
Rh2 N3 2.194(6) . ?
Ca1 O1 2.297(7) 2_665 ?
Ca1 O1 2.297(7) 3_565 ?
Ca1 O1 2.297(7) . ?
Ca1 O3 2.315(9) . ?
Ca1 O3 2.315(9) 3_565 ?
Ca1 O3 2.315(9) 2_665 ?
S1 O4 1.38(2) . ?
S1 O5 1.419(18) . ?
S1 O3 1.430(10) . ?
S1 C55 1.81(4) . ?
S2 O6 1.437(8) 2_665 ?
S2 O6 1.437(8) . ?
S2 O6 1.437(8) 3_565 ?
S2 C56 1.78(2) . ?
N1 C1 1.323(11) . ?
N1 C14 1.374(12) . ?
N2 C2 1.310(10) . ?
N2 C3 1.406(10) . ?
N3 C2 1.332(11) . ?
N3 C8 1.410(10) . ?
N4 C1 1.329(11) . ?
N4 C9 1.364(14) . ?
N5 C19 1.326(10) . ?
N5 C15 1.345(11) . ?
N6 C34 1.347(12) . ?
N6 C30 1.360(12) . ?
N7 C20 1.319(11) . ?
N7 C21 1.467(10) . ?
N7 H7 0.8800 . ?
O1 C20 1.237(10) . ?
N8 C29 1.364(13) . ?
N8 C28 1.456(12) . ?
N8 H8 0.8800 . ?
O2 C29 1.196(12) . ?
C1 C2 1.430(10) . ?
C3 C4 1.384(12) . ?
C3 C8 1.419(11) . ?
C4 C5 1.401(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.349(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(12) . ?
C7 H7A 0.9500 . ?
C9 C10 1.41(2) . ?
C9 C10' 1.451(18) . ?
C9 C14 1.471(15) . ?
C10 C11 1.37(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.40(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.35(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.47(2) . ?
C13 H13 0.9500 . ?
C10' C11' 1.45(2) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.42(2) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.50(2) . ?
C12' H12' 0.9500 . ?
C13' C14 1.418(17) . ?
C13' H13' 0.9500 . ?
C15 C16 1.383(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(13) . ?
C17 C20 1.508(11) . ?
C18 C19 1.383(11) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.520(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.352(11) . ?
C22 C27 1.382(12) . ?
C23 C24 1.400(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.360(12) . ?
C25 C28 1.515(12) . ?
C26 C27 1.405(14) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C32 1.532(12) . ?
C30 C31 1.351(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(15) . ?
C33 C34 1.377(15) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C39 1.419(15) . ?
C35 C36 1.480(16) . ?
C35 C40 1.495(16) . ?
C36 C37 1.38(2) . ?
C36 C41 1.51(2) . ?
C37 C38 1.500(17) . ?
C37 C42 1.524(19) . ?
C38 C39 1.416(16) . ?
C38 C43 1.46(2) . ?
C39 C44 1.510(15) . ?
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 1.383(15) . ?
C45 C46 1.478(16) . ?
C45 C50 1.510(19) . ?
C46 C47 1.44(2) . ?
C46 C51 1.49(2) . ?
C47 C48 1.392(18) . ?
C47 C52 1.481(18) . ?
C48 C49 1.480(16) . ?
C48 C53 1.50(2) . ?
C49 C54 1.502(17) . ?
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 . ?
C55 F2 1.27(3) . ?
C55 F1 1.29(2) . ?
C55 F3 1.42(2) . ?
C56 F4 1.326(12) 3_565 ?
C56 F4 1.326(12) 2_665 ?
C56 F4 1.326(12) . ?
C57 O9 1.41(3) . ?
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
N8 H8 O6 0.88 2.07 2.929(11) 163.9 .
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
C14 N1 C1 N4 -5.2(10) . . . . ?
Rh1 N1 C1 N4 -177.2(6) . . . . ?
C14 N1 C1 C2 -173.8(8) . . . . ?
Rh1 N1 C1 C2 14.2(8) . . . . ?
C9 N4 C1 N1 4.2(10) . . . . ?
Rh2 N4 C1 N1 -178.8(5) . . . . ?
C9 N4 C1 C2 172.8(8) . . . . ?
Rh2 N4 C1 C2 -10.3(9) . . . . ?
C3 N2 C2 N3 -0.2(9) . . . . ?
Rh1 N2 C2 N3 176.1(5) . . . . ?
C3 N2 C2 C1 172.3(7) . . . . ?
Rh1 N2 C2 C1 -11.5(8) . . . . ?
C8 N3 C2 N2 0.3(9) . . . . ?
Rh2 N3 C2 N2 179.8(5) . . . . ?
C8 N3 C2 C1 -172.1(7) . . . . ?
Rh2 N3 C2 C1 7.3(8) . . . . ?
N1 C1 C2 N2 -2.1(11) . . . . ?
N4 C1 C2 N2 -170.3(7) . . . . ?
N1 C1 C2 N3 170.3(7) . . . . ?
N4 C1 C2 N3 2.1(11) . . . . ?
C2 N2 C3 C4 -175.8(9) . . . . ?
Rh1 N2 C3 C4 10.9(16) . . . . ?
C2 N2 C3 C8 -0.1(8) . . . . ?
Rh1 N2 C3 C8 -173.4(7) . . . . ?
N2 C3 C4 C5 178.1(9) . . . . ?
C8 C3 C4 C5 2.8(12) . . . . ?
C3 C4 C5 C6 -5.2(15) . . . . ?
C4 C5 C6 C7 4.3(17) . . . . ?
C5 C6 C7 C8 -0.8(15) . . . . ?
C6 C7 C8 N3 -176.7(8) . . . . ?
C6 C7 C8 C3 -1.5(13) . . . . ?
C2 N3 C8 C7 175.4(9) . . . . ?
Rh2 N3 C8 C7 -3.6(15) . . . . ?
C2 N3 C8 C3 -0.3(8) . . . . ?
Rh2 N3 C8 C3 -179.4(7) . . . . ?
C4 C3 C8 C7 0.4(12) . . . . ?
N2 C3 C8 C7 -175.9(8) . . . . ?
C4 C3 C8 N3 176.6(7) . . . . ?
N2 C3 C8 N3 0.3(8) . . . . ?
C1 N4 C9 C10 163.6(16) . . . . ?
Rh2 N4 C9 C10 -11(3) . . . . ?
C1 N4 C9 C10' -150.3(10) . . . . ?
Rh2 N4 C9 C10' 35.0(18) . . . . ?
C1 N4 C9 C14 -1.4(11) . . . . ?
Rh2 N4 C9 C14 -176.1(9) . . . . ?
N4 C9 C10 C11 -172(2) . . . . ?
C14 C9 C10 C11 -8(2) . . . . ?
C9 C10 C11 C12 3(4) . . . . ?
C10 C11 C12 C13 10(4) . . . . ?
C11 C12 C13 C14 -15(3) . . . . ?
N4 C9 C10' C11' 146.9(12) . . . . ?
C14 C9 C10' C11' 1.1(6) . . . . ?
C9 C10' C11' C12' 0.9(7) . . . . ?
C10' C11' C12' C13' -2.1(14) . . . . ?
C11' C12' C13' C14 1(2) . . . . ?
C1 N1 C14 C13' 151.6(13) . . . . ?
Rh1 N1 C14 C13' -43(2) . . . . ?
C1 N1 C14 C13 -166.8(14) . . . . ?
Rh1 N1 C14 C13 -1(2) . . . . ?
C1 N1 C14 C9 3.8(10) . . . . ?
Rh1 N1 C14 C9 169.7(9) . . . . ?
C12' C13' C14 N1 -144.6(14) . . . . ?
C12' C13' C14 C9 1(2) . . . . ?
C12 C13 C14 N1 178.8(17) . . . . ?
C12 C13 C14 C9 9(2) . . . . ?
N4 C9 C14 N1 -1.5(12) . . . . ?
C10 C9 C14 N1 -169.4(12) . . . . ?
C10' C9 C14 N1 150.4(9) . . . . ?
N4 C9 C14 C13' -153.8(12) . . . . ?
C10' C9 C14 C13' -1.8(13) . . . . ?
N4 C9 C14 C13 170.6(12) . . . . ?
C10 C9 C14 C13 2.8(17) . . . . ?
C19 N5 C15 C16 -0.4(11) . . . . ?
Rh1 N5 C15 C16 -178.5(6) . . . . ?
N5 C15 C16 C17 0.8(12) . . . . ?
C15 C16 C17 C18 -1.5(11) . . . . ?
C15 C16 C17 C20 -174.8(7) . . . . ?
C16 C17 C18 C19 1.7(11) . . . . ?
C20 C17 C18 C19 175.2(7) . . . . ?
C15 N5 C19 C18 0.7(11) . . . . ?
Rh1 N5 C19 C18 178.7(6) . . . . ?
C17 C18 C19 N5 -1.4(12) . . . . ?
Ca1 O1 C20 N7 43(4) . . . . ?
Ca1 O1 C20 C17 -138(3) . . . . ?
C21 N7 C20 O1 5.1(14) . . . . ?
C21 N7 C20 C17 -173.4(8) . . . . ?
C16 C17 C20 O1 30.7(11) . . . . ?
C18 C17 C20 O1 -142.6(8) . . . . ?
C16 C17 C20 N7 -150.7(8) . . . . ?
C18 C17 C20 N7 36.0(11) . . . . ?
C20 N7 C21 C22 96.2(10) . . . . ?
N7 C21 C22 C23 125.0(8) . . . . ?
N7 C21 C22 C27 -56.9(11) . . . . ?
C27 C22 C23 C24 -0.1(12) . . . . ?
C21 C22 C23 C24 178.0(7) . . . . ?
C22 C23 C24 C25 1.6(13) . . . . ?
C23 C24 C25 C26 -2.0(13) . . . . ?
C23 C24 C25 C28 178.1(8) . . . . ?
C24 C25 C26 C27 1.1(14) . . . . ?
C28 C25 C26 C27 -179.0(9) . . . . ?
C23 C22 C27 C26 -0.8(14) . . . . ?
C21 C22 C27 C26 -179.0(9) . . . . ?
C25 C26 C27 C22 0.3(16) . . . . ?
C29 N8 C28 C25 -76.4(10) . . . . ?
C26 C25 C28 N8 -33.5(12) . . . . ?
C24 C25 C28 N8 146.4(8) . . . . ?
C28 N8 C29 O2 -1.7(14) . . . . ?
C28 N8 C29 C32 177.3(8) . . . . ?
C34 N6 C30 C31 -1.6(12) . . . . ?
Rh2 N6 C30 C31 -175.1(6) 3_565 . . . ?
N6 C30 C31 C32 2.8(13) . . . . ?
C30 C31 C32 C33 -2.6(13) . . . . ?
C30 C31 C32 C29 178.3(8) . . . . ?
O2 C29 C32 C33 15.8(13) . . . . ?
N8 C29 C32 C33 -163.3(8) . . . . ?
O2 C29 C32 C31 -165.1(9) . . . . ?
N8 C29 C32 C31 15.8(13) . . . . ?
C31 C32 C33 C34 1.4(13) . . . . ?
C29 C32 C33 C34 -179.4(8) . . . . ?
C30 N6 C34 C33 0.4(13) . . . . ?
Rh2 N6 C34 C33 174.1(7) 3_565 . . . ?
C32 C33 C34 N6 -0.4(14) . . . . ?
C39 C35 C36 C37 -3.3(11) . . . . ?
C40 C35 C36 C37 -178.7(9) . . . . ?
Rh1 C35 C36 C37 60.3(8) . . . . ?
C39 C35 C36 C41 178.2(10) . . . . ?
C40 C35 C36 C41 2.7(16) . . . . ?
Rh1 C35 C36 C41 -118.3(11) . . . . ?
C39 C35 C36 Rh1 -63.6(6) . . . . ?
C40 C35 C36 Rh1 121.0(10) . . . . ?
C35 C36 C37 C38 0.9(12) . . . . ?
C41 C36 C37 C38 179.3(11) . . . . ?
Rh1 C36 C37 C38 60.1(7) . . . . ?
C35 C36 C37 C42 -177.1(11) . . . . ?
C41 C36 C37 C42 1(2) . . . . ?
Rh1 C36 C37 C42 -117.9(13) . . . . ?
C35 C36 C37 Rh1 -59.2(7) . . . . ?
C41 C36 C37 Rh1 119.2(13) . . . . ?
C36 C37 C38 C39 1.8(12) . . . . ?
C42 C37 C38 C39 -179.9(10) . . . . ?
Rh1 C37 C38 C39 63.4(6) . . . . ?
C36 C37 C38 C43 174.9(12) . . . . ?
C42 C37 C38 C43 -6.8(18) . . . . ?
Rh1 C37 C38 C43 -123.5(13) . . . . ?
C36 C37 C38 Rh1 -61.6(8) . . . . ?
C42 C37 C38 Rh1 116.7(10) . . . . ?
C43 C38 C39 C35 -176.4(13) . . . . ?
C37 C38 C39 C35 -4.0(11) . . . . ?
Rh1 C38 C39 C35 58.1(7) . . . . ?
C43 C38 C39 C44 5.5(19) . . . . ?
C37 C38 C39 C44 178.0(9) . . . . ?
Rh1 C38 C39 C44 -120.0(9) . . . . ?
C43 C38 C39 Rh1 125.5(14) . . . . ?
C37 C38 C39 Rh1 -62.1(6) . . . . ?
C36 C35 C39 C38 4.5(10) . . . . ?
C40 C35 C39 C38 -180.0(9) . . . . ?
Rh1 C35 C39 C38 -58.2(7) . . . . ?
C36 C35 C39 C44 -177.5(9) . . . . ?
C40 C35 C39 C44 -1.9(15) . . . . ?
Rh1 C35 C39 C44 119.8(10) . . . . ?
C36 C35 C39 Rh1 62.7(6) . . . . ?
C40 C35 C39 Rh1 -121.8(9) . . . . ?
C49 C45 C46 C47 -1.9(10) . . . . ?
C50 C45 C46 C47 -179.3(10) . . . . ?
Rh2 C45 C46 C47 61.5(6) . . . . ?
C49 C45 C46 C51 175.4(10) . . . . ?
C50 C45 C46 C51 -2.0(16) . . . . ?
Rh2 C45 C46 C51 -121.2(10) . . . . ?
C49 C45 C46 Rh2 -63.4(6) . . . . ?
C50 C45 C46 Rh2 119.2(10) . . . . ?
C45 C46 C47 C48 -0.7(11) . . . . ?
C51 C46 C47 C48 -177.4(11) . . . . ?
Rh2 C46 C47 C48 60.4(7) . . . . ?
C45 C46 C47 C52 179.7(10) . . . . ?
C51 C46 C47 C52 3.0(18) . . . . ?
Rh2 C46 C47 C52 -119.2(11) . . . . ?
C45 C46 C47 Rh2 -61.0(6) . . . . ?
C51 C46 C47 Rh2 122.2(12) . . . . ?
C46 C47 C48 C49 2.8(11) . . . . ?
C52 C47 C48 C49 -177.6(10) . . . . ?
Rh2 C47 C48 C49 62.5(7) . . . . ?
C46 C47 C48 C53 174.9(10) . . . . ?
C52 C47 C48 C53 -5.5(18) . . . . ?
Rh2 C47 C48 C53 -125.3(12) . . . . ?
C46 C47 C48 Rh2 -59.7(7) . . . . ?
C52 C47 C48 Rh2 119.9(11) . . . . ?
C46 C45 C49 C48 3.6(10) . . . . ?
C50 C45 C49 C48 -179.0(10) . . . . ?
Rh2 C45 C49 C48 -58.0(7) . . . . ?
C46 C45 C49 C54 -178.7(10) . . . . ?
C50 C45 C49 C54 -1.3(17) . . . . ?
Rh2 C45 C49 C54 119.7(11) . . . . ?
C46 C45 C49 Rh2 61.6(6) . . . . ?
C50 C45 C49 Rh2 -121.0(11) . . . . ?
C47 C48 C49 C45 -4.1(11) . . . . ?
C53 C48 C49 C45 -176.2(11) . . . . ?
Rh2 C48 C49 C45 58.9(7) . . . . ?
C47 C48 C49 C54 178.0(10) . . . . ?
C53 C48 C49 C54 6.0(17) . . . . ?
Rh2 C48 C49 C54 -119.0(10) . . . . ?
C47 C48 C49 Rh2 -63.0(7) . . . . ?
C53 C48 C49 Rh2 125.0(12) . . . . ?
O4 S1 C55 F2 -175(3) . . . . ?
O5 S1 C55 F2 -63(3) . . . . ?
O3 S1 C55 F2 61(3) . . . . ?
O4 S1 C55 F1 77(3) . . . . ?
O5 S1 C55 F1 -172(2) . . . . ?
O3 S1 C55 F1 -48(3) . . . . ?
O4 S1 C55 F3 -51(3) . . . . ?
O5 S1 C55 F3 61(3) . . . . ?
O3 S1 C55 F3 -175(2) . . . . ?
O6 S2 C56 F4 66.3(6) 2_665 . . 3_565 ?
O6 S2 C56 F4 -173.7(6) . . . 3_565 ?
O6 S2 C56 F4 -53.7(6) 3_565 . . 3_565 ?
O6 S2 C56 F4 -53.7(6) 2_665 . . 2_665 ?
O6 S2 C56 F4 66.3(6) . . . 2_665 ?
O6 S2 C56 F4 -173.7(6) 3_565 . . 2_665 ?
O6 S2 C56 F4 -173.7(6) 2_665 . . . ?
O6 S2 C56 F4 -53.7(6) . . . . ?
O6 S2 C56 F4 66.3(6) 3_565 . . . ?
