#------------------------------------------------------------------------------
#$Date: 2021-12-21 01:57:44 +0200 (Tue, 21 Dec 2021) $
#$Revision: 271551 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/91/7709126.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_7709126
loop_
_publ_author_name
'Uemura, Kazuhiro'
'Aoki, Yusuke'
'Takamori, Atsushi'
_publ_section_title
;
 Paramagnetic one-dimensional chains containing high-spin manganese atoms
 showing antiferromagnetic interaction through --Pt--Rh--Rh--Pt-- bonds
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03537A
_journal_year                    2022
_chemical_formula_sum            'C62 H140 F24 Mn2 N16 O27 P4 Pt4 Rh4'
_chemical_formula_weight         3423.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-30 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                105.038(4)
_cell_angle_beta                 102.407(4)
_cell_angle_gamma                94.234(4)
_cell_formula_units_Z            1
_cell_length_a                   13.3429(6)
_cell_length_b                   14.0834(6)
_cell_length_c                   17.3084(8)
_cell_measurement_reflns_used    11797
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.7810
_cell_measurement_theta_min      2.2200
_cell_volume                     3038.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'profile data from φ-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24291
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.030
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_description       plate
_exptl_crystal_F_000             1658
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         4.416
_refine_diff_density_min         -2.558
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         13750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10862
_reflns_number_total             13750
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03537a2.cif
_cod_data_source_block           2
_cod_original_cell_volume        3038.7(2)
_cod_database_code               7709126
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.192
_shelx_estimated_absorpt_t_max   0.853
_oxdiff_exptl_absorpt_empirical_full_min 0.765
_oxdiff_exptl_absorpt_empirical_full_max 1.434
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.16692(2) 0.41619(2) 0.83346(2) 0.02457(10) Uani 1 1 d . . . . .
Pt2 Pt 0.32729(2) 0.17739(2) 0.61519(2) 0.02494(10) Uani 1 1 d . . . . .
Rh1 Rh 0.04603(5) 0.47464(5) 0.94755(4) 0.02358(15) Uani 1 1 d . . . . .
Rh2 Rh 0.45068(5) 0.05537(5) 0.53613(4) 0.02403(15) Uani 1 1 d . . . . .
Mn1 Mn 0.25553(9) 0.39581(10) 0.68496(7) 0.0274(3) Uani 1 1 d . . . . .
P1 P 0.4682(2) 0.2704(2) 0.99251(18) 0.0464(6) Uani 1 1 d . . . . .
P2 P 0.0526(2) 0.0098(2) 0.70737(17) 0.0428(6) Uani 1 1 d . . . . .
O9 O 0.5259(4) 0.1670(4) 0.5056(4) 0.0286(13) Uani 1 1 d . . . . .
O10 O 0.6192(4) 0.0614(4) 0.4353(4) 0.0272(13) Uani 1 1 d . . . . .
O7 O 0.1493(4) 0.6002(5) 1.0026(4) 0.0336(14) Uani 1 1 d . . . . .
O6 O 0.0430(4) 0.4464(4) 1.1179(3) 0.0273(12) Uani 1 1 d . . . . .
O8 O 0.0633(4) 0.6493(4) 1.1044(4) 0.0291(13) Uani 1 1 d . . . . .
O5 O 0.1296(4) 0.3977(5) 1.0185(3) 0.0278(12) Uani 1 1 d . . . . .
O11 O 0.5656(4) 0.0745(4) 0.6414(4) 0.0276(12) Uani 1 1 d . . . . .
O12 O 0.6582(4) -0.0315(4) 0.5729(4) 0.0306(13) Uani 1 1 d . . . . .
O3 O 0.3881(4) 0.3774(5) 0.7637(3) 0.0306(13) Uani 1 1 d . . . . .
O1 O 0.1116(5) 0.3150(6) 0.6409(4) 0.0439(18) Uani 1 1 d . . . . .
O2 O 0.2544(5) 0.5465(5) 0.7260(4) 0.0458(18) Uani 1 1 d . . . . .
F8 F 0.1150(6) 0.1110(5) 0.7049(4) 0.065(2) Uani 1 1 d . . . . .
O4 O 0.2943(5) 0.3927(4) 0.5770(4) 0.0337(14) Uani 1 1 d . . . . .
N4 N 0.1449(6) 0.5461(6) 0.8088(5) 0.0349(18) Uani 1 1 d . . . . .
H4 H 0.098872 0.578200 0.830559 0.042 Uiso 1 1 calc R U . . .
N5 N 0.1944(5) 0.0760(6) 0.5535(4) 0.0308(16) Uani 1 1 d . . . . .
H5 H 0.137381 0.105045 0.561799 0.046 Uiso 1 1 calc R U . . .
H5A H 0.196180 0.022066 0.573166 0.046 Uiso 1 1 calc R U . . .
H5B H 0.191524 0.056785 0.498557 0.046 Uiso 1 1 calc R U . . .
N8 N 0.3034(5) 0.2296(6) 0.5163(4) 0.0314(16) Uani 1 1 d . . . . .
H8 H 0.298545 0.185616 0.468659 0.038 Uiso 1 1 calc R U . . .
N2 N 0.1825(7) 0.2835(6) 0.8636(5) 0.043(2) Uani 1 1 d . . . . .
H2 H 0.247806 0.268618 0.863830 0.065 Uiso 1 1 calc R U . . .
H2A H 0.135830 0.233953 0.825603 0.065 Uiso 1 1 calc R U . . .
H2B H 0.170760 0.289729 0.914405 0.065 Uiso 1 1 calc R U . . .
N7 N 0.4577(5) 0.2761(6) 0.6707(4) 0.0319(17) Uani 1 1 d . . . . .
H7 H 0.513073 0.263889 0.651916 0.038 Uiso 1 1 calc R U . . .
N3 N 0.0360(5) 0.3484(6) 0.7485(4) 0.0328(18) Uani 1 1 d . . . . .
H3 H -0.021269 0.340851 0.764960 0.039 Uiso 1 1 calc R U . . .
N6 N 0.3571(6) 0.1175(6) 0.7142(4) 0.0321(17) Uani 1 1 d . . . . .
H6 H 0.379231 0.167409 0.762042 0.048 Uiso 1 1 calc R U . . .
H6A H 0.407033 0.077322 0.708711 0.048 Uiso 1 1 calc R U . . .
H6B H 0.298162 0.081590 0.715364 0.048 Uiso 1 1 calc R U . . .
N1 N 0.3024(6) 0.4887(7) 0.9170(5) 0.045(2) Uani 1 1 d . . . . .
H1 H 0.354530 0.488148 0.890594 0.067 Uiso 1 1 calc R U . . .
H1A H 0.318274 0.457344 0.956963 0.067 Uiso 1 1 calc R U . . .
H1B H 0.294189 0.552499 0.940219 0.067 Uiso 1 1 calc R U . . .
F12 F 0.1317(6) -0.0531(5) 0.6619(4) 0.071(2) Uani 1 1 d . . . . .
F3 F 0.4743(7) 0.3824(6) 0.9896(5) 0.082(2) Uani 1 1 d . . . . .
F11 F -0.0227(6) 0.0752(6) 0.7519(6) 0.081(2) Uani 1 1 d . . . . .
C6 C 0.1917(6) 0.5897(7) 0.7633(5) 0.0294(18) Uani 1 1 d . . . . .
F7 F 0.1260(7) 0.0173(8) 0.7942(4) 0.101(3) Uani 1 1 d . . . . .
F6 F 0.4101(7) 0.2404(7) 0.8973(4) 0.094(3) Uani 1 1 d . . . . .
C1 C 0.0324(6) 0.3149(7) 0.6696(5) 0.0298(19) Uani 1 1 d . . . . .
C25 C 0.5888(6) 0.1462(7) 0.4596(5) 0.0301(18) Uani 1 1 d . . . . .
F4 F 0.3585(6) 0.2838(8) 1.0160(5) 0.092(3) Uani 1 1 d . . . . .
C23 C 0.1347(6) 0.6628(6) 1.0680(5) 0.0288(18) Uani 1 1 d . . . . .
C27 C 0.6418(6) 0.0277(7) 0.6390(5) 0.0292(18) Uani 1 1 d . . . . .
C11 C 0.4672(6) 0.3565(6) 0.7321(5) 0.0240(16) Uani 1 1 d . . . . .
C16 C 0.2940(6) 0.3211(6) 0.5133(5) 0.0247(16) Uani 1 1 d . . . . .
C12 C 0.5667(6) 0.4307(7) 0.7645(5) 0.033(2) Uani 1 1 d . . . . .
C15 C 0.5381(7) 0.5263(7) 0.7434(6) 0.037(2) Uani 1 1 d . . . . .
H15 H 0.511368 0.511995 0.683643 0.055 Uiso 1 1 calc R U . . .
H15A H 0.599774 0.576291 0.761759 0.055 Uiso 1 1 calc R U . . .
H15B H 0.484847 0.551534 0.771349 0.055 Uiso 1 1 calc R U . . .
C21 C 0.1081(7) 0.3972(7) 1.0872(5) 0.034(2) Uani 1 1 d . . . . .
F9 F -0.0148(7) 0.0040(7) 0.6174(5) 0.100(3) Uani 1 1 d . . . . .
C14 C 0.6003(7) 0.4486(7) 0.8583(5) 0.034(2) Uani 1 1 d . . . . .
H14 H 0.550083 0.483970 0.884220 0.051 Uiso 1 1 calc R U . . .
H14A H 0.668809 0.488519 0.879671 0.051 Uiso 1 1 calc R U . . .
H14B H 0.603309 0.384722 0.870768 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6547(6) 0.3917(8) 0.7245(6) 0.038(2) Uani 1 1 d . . . . .
H13 H 0.668458 0.328400 0.735400 0.057 Uiso 1 1 calc R U . . .
H13A H 0.717602 0.440127 0.748042 0.057 Uiso 1 1 calc R U . . .
H13B H 0.633547 0.381914 0.664850 0.057 Uiso 1 1 calc R U . . .
C7 C 0.1711(7) 0.6918(8) 0.7548(5) 0.037(2) Uani 1 1 d . . . . .
F10 F -0.0098(7) -0.0898(7) 0.7080(7) 0.112(3) Uani 1 1 d . . . . .
C24 C 0.2087(7) 0.7576(7) 1.1033(6) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.169861 0.813612 1.116522 0.062 Uiso 1 1 calc R U . . .
H24A H 0.247128 0.766493 1.062786 0.062 Uiso 1 1 calc R U . . .
H24B H 0.257346 0.754626 1.153532 0.062 Uiso 1 1 calc R U . . .
C26 C 0.6295(7) 0.2288(7) 0.4276(6) 0.037(2) Uani 1 1 d . . . . .
H26 H 0.697489 0.217335 0.416909 0.055 Uiso 1 1 calc R U . . .
H26A H 0.636164 0.292893 0.468948 0.055 Uiso 1 1 calc R U . . .
H26B H 0.581176 0.229285 0.376375 0.055 Uiso 1 1 calc R U . . .
C22 C 0.1665(7) 0.3339(8) 1.1358(6) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.126023 0.268147 1.121528 0.059 Uiso 1 1 calc R U . . .
H22A H 0.177510 0.365930 1.194976 0.059 Uiso 1 1 calc R U . . .
H22B H 0.233701 0.326843 1.122149 0.059 Uiso 1 1 calc R U . . .
C3 C -0.0615(8) 0.2022(8) 0.5280(6) 0.044(2) Uani 1 1 d . . . . .
H3A H -0.126297 0.188621 0.485119 0.066 Uiso 1 1 calc R U . . .
H3B H -0.045975 0.140815 0.541775 0.066 Uiso 1 1 calc R U . . .
H3C H -0.005001 0.227837 0.507767 0.066 Uiso 1 1 calc R U . . .
C2 C -0.0732(6) 0.2808(7) 0.6064(5) 0.0304(18) Uani 1 1 d . . . . .
F2 F 0.5748(7) 0.2639(8) 0.9696(7) 0.111(3) Uani 1 1 d . . . . .
C17 C 0.2790(8) 0.3478(8) 0.4303(6) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.1323(9) 0.6813(10) 0.6623(6) 0.056(3) Uani 1 1 d . . . . .
H8A H 0.183660 0.653759 0.633202 0.084 Uiso 1 1 calc R U . . .
H8B H 0.121986 0.746596 0.654413 0.084 Uiso 1 1 calc R U . . .
H8C H 0.066499 0.636708 0.640415 0.084 Uiso 1 1 calc R U . . .
F5 F 0.5211(8) 0.3087(9) 1.0874(5) 0.118(4) Uani 1 1 d . . . . .
C28 C 0.7178(7) 0.0350(8) 0.7183(6) 0.039(2) Uani 1 1 d . . . . .
H28 H 0.774234 0.088758 0.728617 0.058 Uiso 1 1 calc R U . . .
H28A H 0.746060 -0.027856 0.714684 0.058 Uiso 1 1 calc R U . . .
H28B H 0.682849 0.048844 0.763572 0.058 Uiso 1 1 calc R U . . .
C5 C -0.1571(8) 0.2336(9) 0.6413(7) 0.053(3) Uani 1 1 d . . . . .
H5C H -0.156937 0.276495 0.695895 0.079 Uiso 1 1 calc R U . . .
H5D H -0.141478 0.168060 0.645894 0.079 Uiso 1 1 calc R U . . .
H5E H -0.225541 0.226605 0.603997 0.079 Uiso 1 1 calc R U . . .
F1 F 0.4647(12) 0.1617(7) 0.9938(8) 0.149(5) Uani 1 1 d . . . . .
C4 C -0.1063(9) 0.3742(8) 0.5830(7) 0.052(3) Uani 1 1 d . . . . .
H4A H -0.104195 0.427105 0.633146 0.078 Uiso 1 1 calc R U . . .
H4B H -0.176911 0.358641 0.547772 0.078 Uiso 1 1 calc R U . . .
H4C H -0.058844 0.396356 0.553095 0.078 Uiso 1 1 calc R U . . .
C19 C 0.3489(12) 0.4395(10) 0.4413(7) 0.070(4) Uani 1 1 d . . . . .
H19 H 0.340108 0.491471 0.488478 0.105 Uiso 1 1 calc R U . . .
H19A H 0.331928 0.461577 0.391376 0.105 Uiso 1 1 calc R U . . .
H19B H 0.420882 0.426092 0.451276 0.105 Uiso 1 1 calc R U . . .
O13 O 0.5372(11) 0.0449(11) 0.8331(8) 0.114(5) Uani 1 1 d . . . . .
H13C H 0.522308 0.093100 0.866898 0.171 Uiso 1 1 calc R U . . .
C18 C 0.2967(10) 0.2621(9) 0.3603(6) 0.055(3) Uani 1 1 d . . . . .
H18 H 0.281931 0.280176 0.308438 0.082 Uiso 1 1 calc R U . . .
H18A H 0.250486 0.201901 0.354565 0.082 Uiso 1 1 calc R U . . .
H18B H 0.368855 0.249704 0.373516 0.082 Uiso 1 1 calc R U . . .
C10 C 0.0897(11) 0.7359(9) 0.8013(8) 0.069(4) Uani 1 1 d . . . . .
H10 H 0.024386 0.690490 0.780687 0.103 Uiso 1 1 calc R U . . .
H10A H 0.077913 0.800316 0.791951 0.103 Uiso 1 1 calc R U . . .
H10B H 0.115505 0.744544 0.860472 0.103 Uiso 1 1 calc R U . . .
C9 C 0.2764(10) 0.7604(9) 0.7886(9) 0.064(3) Uani 1 1 d . . . . .
H9 H 0.298651 0.771738 0.848448 0.096 Uiso 1 1 calc R U . . .
H9A H 0.268826 0.824037 0.776433 0.096 Uiso 1 1 calc R U . . .
H9B H 0.328402 0.728800 0.762451 0.096 Uiso 1 1 calc R U . . .
C20 C 0.1658(10) 0.3661(11) 0.4082(8) 0.068(4) Uani 1 1 d . . . . .
H20 H 0.152155 0.417187 0.453800 0.102 Uiso 1 1 calc R U . . .
H20A H 0.119810 0.304403 0.398286 0.102 Uiso 1 1 calc R U . . .
H20B H 0.153128 0.388514 0.358264 0.102 Uiso 1 1 calc R U . . .
C29 C 0.5342(19) -0.0386(14) 0.8625(13) 0.130(9) Uani 1 1 d . . . . .
H29 H 0.464612 -0.052950 0.871750 0.156 Uiso 1 1 calc R U . . .
H29A H 0.585340 -0.024030 0.916231 0.156 Uiso 1 1 calc R U . . .
C30 C 0.556(2) -0.1244(17) 0.8068(14) 0.168(12) Uani 1 1 d . . . . .
H30 H 0.529118 -0.122603 0.749898 0.252 Uiso 1 1 calc R U . . .
H30A H 0.522993 -0.184353 0.814806 0.252 Uiso 1 1 calc R U . . .
H30B H 0.631170 -0.124935 0.817333 0.252 Uiso 1 1 calc R U . . .
C31 C -0.094(3) -0.048(2) 1.0073(16) 0.089(14) Uani 0.5 1 d . . P . .
C32 C 0.003(2) -0.088(2) 1.0328(18) 0.069(7) Uani 0.5 1 d . . P . .
O14 O -0.094(3) -0.021(4) 0.951(2) 0.30(4) Uani 0.5 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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
N3 Pt1 N4 90.7(3) . . ?
N3 Pt1 N1 177.6(3) . . ?
N4 Pt1 N1 87.5(4) . . ?
N3 Pt1 N2 88.6(4) . . ?
N4 Pt1 N2 176.2(3) . . ?
N1 Pt1 N2 93.3(4) . . ?
N3 Pt1 Rh1 88.44(18) . . ?
N4 Pt1 Rh1 84.88(18) . . ?
N1 Pt1 Rh1 93.0(2) . . ?
N2 Pt1 Rh1 91.40(19) . . ?
N3 Pt1 Mn1 83.38(19) . . ?
N4 Pt1 Mn1 78.65(18) . . ?
N1 Pt1 Mn1 94.6(2) . . ?
N2 Pt1 Mn1 104.94(19) . . ?
Rh1 Pt1 Mn1 161.47(3) . . ?
N8 Pt2 N7 91.4(3) . . ?
N8 Pt2 N6 176.7(3) . . ?
N7 Pt2 N6 88.6(3) . . ?
N8 Pt2 N5 86.6(3) . . ?
N7 Pt2 N5 177.7(3) . . ?
N6 Pt2 N5 93.4(3) . . ?
N8 Pt2 Rh2 85.54(18) . . ?
N7 Pt2 Rh2 86.88(19) . . ?
N6 Pt2 Rh2 91.13(19) . . ?
N5 Pt2 Rh2 91.82(19) . . ?
O7 Rh1 O6 88.4(3) . 2_567 ?
O7 Rh1 O5 91.8(3) . . ?
O6 Rh1 O5 176.37(19) 2_567 . ?
O7 Rh1 O8 177.1(2) . 2_567 ?
O6 Rh1 O8 90.8(2) 2_567 2_567 ?
O5 Rh1 O8 88.8(3) . 2_567 ?
O7 Rh1 Rh1 88.90(15) . 2_567 ?
O6 Rh1 Rh1 87.55(14) 2_567 2_567 ?
O5 Rh1 Rh1 88.83(15) . 2_567 ?
O8 Rh1 Rh1 88.24(15) 2_567 2_567 ?
O7 Rh1 Pt1 88.79(15) . . ?
O6 Rh1 Pt1 95.80(14) 2_567 . ?
O5 Rh1 Pt1 87.83(14) . . ?
O8 Rh1 Pt1 94.11(14) 2_567 . ?
Rh1 Rh1 Pt1 175.88(4) 2_567 . ?
O9 Rh2 O12 87.7(2) . 2_656 ?
O9 Rh2 O10 176.9(2) . 2_656 ?
O12 Rh2 O10 92.9(2) 2_656 2_656 ?
O9 Rh2 O11 91.7(2) . . ?
O12 Rh2 O11 176.5(2) 2_656 . ?
O10 Rh2 O11 87.6(2) 2_656 . ?
O9 Rh2 Rh2 87.56(14) . 2_656 ?
O12 Rh2 Rh2 88.74(15) 2_656 2_656 ?
O10 Rh2 Rh2 89.46(14) 2_656 2_656 ?
O11 Rh2 Rh2 87.79(15) . 2_656 ?
O9 Rh2 Pt2 94.20(14) . . ?
O12 Rh2 Pt2 89.03(15) 2_656 . ?
O10 Rh2 Pt2 88.81(14) 2_656 . ?
O11 Rh2 Pt2 94.46(14) . . ?
Rh2 Rh2 Pt2 177.11(4) 2_656 . ?
O4 Mn1 O1 100.1(3) . . ?
O4 Mn1 O2 97.6(3) . . ?
O1 Mn1 O2 114.0(3) . . ?
O4 Mn1 O3 106.0(2) . . ?
O1 Mn1 O3 132.1(3) . . ?
O2 Mn1 O3 101.6(3) . . ?
O4 Mn1 Pt1 170.23(19) . . ?
O1 Mn1 Pt1 74.82(17) . . ?
O2 Mn1 Pt1 77.33(17) . . ?
O3 Mn1 Pt1 83.39(15) . . ?
F1 P1 F2 88.6(7) . . ?
F1 P1 F5 91.9(7) . . ?
F2 P1 F5 92.3(6) . . ?
F1 P1 F3 178.4(6) . . ?
F2 P1 F3 89.8(5) . . ?
F5 P1 F3 88.7(6) . . ?
F1 P1 F6 92.6(7) . . ?
F2 P1 F6 90.4(5) . . ?
F5 P1 F6 174.9(5) . . ?
F3 P1 F6 86.9(5) . . ?
F1 P1 F4 94.7(6) . . ?
F2 P1 F4 176.6(6) . . ?
F5 P1 F4 87.6(5) . . ?
F3 P1 F4 86.8(5) . . ?
F6 P1 F4 89.5(5) . . ?
F7 P2 F10 90.5(6) . . ?
F7 P2 F11 90.1(5) . . ?
F10 P2 F11 91.7(5) . . ?
F7 P2 F9 176.1(6) . . ?
F10 P2 F9 92.1(6) . . ?
F11 P2 F9 92.6(5) . . ?
F7 P2 F8 90.5(5) . . ?
F10 P2 F8 178.9(6) . . ?
F11 P2 F8 88.5(4) . . ?
F9 P2 F8 86.8(5) . . ?
F7 P2 F12 89.9(4) . . ?
F10 P2 F12 90.3(5) . . ?
F11 P2 F12 177.9(4) . . ?
F9 P2 F12 87.3(5) . . ?
F8 P2 F12 89.5(4) . . ?
C25 O9 Rh2 119.3(5) . . ?
C25 O10 Rh2 116.8(5) . 2_656 ?
C23 O7 Rh1 118.7(5) . . ?
C21 O6 Rh1 120.1(5) . 2_567 ?
C23 O8 Rh1 118.8(5) . 2_567 ?
C21 O5 Rh1 118.4(6) . . ?
C27 O11 Rh2 120.0(5) . . ?
C27 O12 Rh2 118.2(5) . 2_656 ?
C11 O3 Mn1 116.9(5) . . ?
C1 O1 Mn1 132.6(5) . . ?
C6 O2 Mn1 126.9(6) . . ?
C16 O4 Mn1 132.2(6) . . ?
C6 N4 Pt1 127.9(5) . . ?
C6 N4 H4 116.1 . . ?
Pt1 N4 H4 116.1 . . ?
Pt2 N5 H5 109.5 . . ?
Pt2 N5 H5A 109.5 . . ?
H5 N5 H5A 109.5 . . ?
Pt2 N5 H5B 109.5 . . ?
H5 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
C16 N8 Pt2 128.5(6) . . ?
C16 N8 H8 115.7 . . ?
Pt2 N8 H8 115.7 . . ?
Pt1 N2 H2 109.5 . . ?
Pt1 N2 H2A 109.5 . . ?
H2 N2 H2A 109.5 . . ?
Pt1 N2 H2B 109.5 . . ?
H2 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C11 N7 Pt2 126.1(6) . . ?
C11 N7 H7 117.0 . . ?
Pt2 N7 H7 117.0 . . ?
C1 N3 Pt1 122.9(5) . . ?
C1 N3 H3 118.6 . . ?
Pt1 N3 H3 118.6 . . ?
Pt2 N6 H6 109.5 . . ?
Pt2 N6 H6A 109.5 . . ?
H6 N6 H6A 109.5 . . ?
Pt2 N6 H6B 109.5 . . ?
H6 N6 H6B 109.5 . . ?
H6A N6 H6B 109.5 . . ?
Pt1 N1 H1 109.5 . . ?
Pt1 N1 H1A 109.5 . . ?
H1 N1 H1A 109.5 . . ?
Pt1 N1 H1B 109.5 . . ?
H1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
O2 C6 N4 120.4(8) . . ?
O2 C6 C7 118.2(8) . . ?
N4 C6 C7 121.4(7) . . ?
O1 C1 N3 123.2(8) . . ?
O1 C1 C2 116.6(7) . . ?
N3 C1 C2 120.0(7) . . ?
O9 C25 O10 126.6(8) . . ?
O9 C25 C26 117.1(8) . . ?
O10 C25 C26 116.3(7) . . ?
O8 C23 O7 125.2(8) . . ?
O8 C23 C24 117.9(7) . . ?
O7 C23 C24 116.9(7) . . ?
O11 C27 O12 125.1(8) . . ?
O11 C27 C28 118.4(7) . . ?
O12 C27 C28 116.3(7) . . ?
O3 C11 N7 119.7(7) . . ?
O3 C11 C12 118.4(7) . . ?
N7 C11 C12 121.8(7) . . ?
O4 C16 N8 123.2(7) . . ?
O4 C16 C17 115.9(7) . . ?
N8 C16 C17 120.9(7) . . ?
C11 C12 C14 107.8(7) . . ?
C11 C12 C15 106.0(7) . . ?
C14 C12 C15 110.8(7) . . ?
C11 C12 C13 111.8(7) . . ?
C14 C12 C13 109.8(7) . . ?
C15 C12 C13 110.7(8) . . ?
C12 C15 H15 109.5 . . ?
C12 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O6 C21 O5 124.9(9) . . ?
O6 C21 C22 117.9(7) . . ?
O5 C21 C22 117.2(8) . . ?
C12 C14 H14 109.5 . . ?
C12 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C13 H13 109.5 . . ?
C12 C13 H13A 109.5 . . ?
H13 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C7 C8 107.3(8) . . ?
C6 C7 C9 106.8(8) . . ?
C8 C7 C9 109.2(9) . . ?
C6 C7 C10 113.3(8) . . ?
C8 C7 C10 109.6(9) . . ?
C9 C7 C10 110.4(9) . . ?
C23 C24 H24 109.5 . . ?
C23 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C26 H26 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C22 H22 109.5 . . ?
C21 C22 H22A 109.5 . . ?
H22 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 C4 105.9(8) . . ?
C1 C2 C3 110.3(7) . . ?
C4 C2 C3 109.3(8) . . ?
C1 C2 C5 112.7(7) . . ?
C4 C2 C5 110.7(8) . . ?
C3 C2 C5 107.9(8) . . ?
C19 C17 C20 109.7(11) . . ?
C19 C17 C18 110.7(9) . . ?
C20 C17 C18 108.6(10) . . ?
C19 C17 C16 109.8(9) . . ?
C20 C17 C16 105.7(7) . . ?
C18 C17 C16 112.1(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C27 C28 H28 109.5 . . ?
C27 C28 H28A 109.5 . . ?
H28 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
C2 C5 H5D 109.5 . . ?
H5C C5 H5D 109.5 . . ?
C2 C5 H5E 109.5 . . ?
H5C C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C17 C19 H19 109.5 . . ?
C17 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C29 O13 H13C 109.5 . . ?
C17 C18 H18 109.5 . . ?
C17 C18 H18A 109.5 . . ?
H18 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C7 C10 H10 109.5 . . ?
C7 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C9 H9 109.5 . . ?
C7 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C17 C20 H20 109.5 . . ?
C17 C20 H20A 109.5 . . ?
H20 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O13 C29 C30 112.4(16) . . ?
O13 C29 H29 109.1 . . ?
C30 C29 H29 109.1 . . ?
O13 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
H29 C29 H29A 107.8 . . ?
C29 C30 H30 109.5 . . ?
C29 C30 H30A 109.5 . . ?
H30 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O14 C31 C32 111(4) . . ?
C31 C32 O14 99(2) . 2_557 ?
C31 O14 C32 115(3) . 2_557 ?
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
Pt1 N3 2.011(7) . ?
Pt1 N4 2.012(7) . ?
Pt1 N1 2.058(8) . ?
Pt1 N2 2.080(8) . ?
Pt1 Rh1 2.8108(6) . ?
Pt1 Mn1 3.0099(12) . ?
Pt2 N8 2.007(8) . ?
Pt2 N7 2.029(7) . ?
Pt2 N6 2.077(7) . ?
Pt2 N5 2.084(7) . ?
Pt2 Rh2 2.7752(6) . ?
Rh1 O7 2.033(6) . ?
Rh1 O6 2.049(6) 2_567 ?
Rh1 O5 2.051(6) . ?
Rh1 O8 2.057(6) 2_567 ?
Rh1 Rh1 2.3937(11) 2_567 ?
Rh2 O9 2.046(6) . ?
Rh2 O12 2.050(6) 2_656 ?
Rh2 O10 2.053(6) 2_656 ?
Rh2 O11 2.056(6) . ?
Rh2 Rh2 2.3931(11) 2_656 ?
Mn1 O4 2.035(6) . ?
Mn1 O1 2.040(7) . ?
Mn1 O2 2.058(7) . ?
Mn1 O3 2.066(6) . ?
P1 F1 1.535(10) . ?
P1 F2 1.558(8) . ?
P1 F5 1.573(9) . ?
P1 F3 1.588(9) . ?
P1 F6 1.593(8) . ?
P1 F4 1.612(8) . ?
P2 F7 1.581(8) . ?
P2 F10 1.582(8) . ?
P2 F11 1.598(7) . ?
P2 F9 1.600(8) . ?
P2 F8 1.611(7) . ?
P2 F12 1.628(7) . ?
O9 C25 1.274(9) . ?
O10 C25 1.285(10) . ?
O7 C23 1.303(9) . ?
O6 C21 1.271(10) . ?
O8 C23 1.278(9) . ?
O5 C21 1.283(9) . ?
O11 C27 1.255(10) . ?
O12 C27 1.301(9) . ?
O3 C11 1.308(9) . ?
O1 C1 1.262(9) . ?
O2 C6 1.261(9) . ?
O4 C16 1.286(9) . ?
N4 C6 1.340(11) . ?
N4 H4 0.8800 . ?
N5 H5 0.9100 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N8 C16 1.316(11) . ?
N8 H8 0.8800 . ?
N2 H2 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N7 C11 1.312(10) . ?
N7 H7 0.8800 . ?
N3 C1 1.313(10) . ?
N3 H3 0.8800 . ?
N6 H6 0.9100 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N1 H1 0.9100 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
C6 C7 1.521(13) . ?
C1 C2 1.542(11) . ?
C25 C26 1.526(12) . ?
C23 C24 1.501(12) . ?
C27 C28 1.495(12) . ?
C11 C12 1.530(11) . ?
C16 C17 1.553(12) . ?
C12 C14 1.535(12) . ?
C12 C15 1.537(14) . ?
C12 C13 1.551(11) . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C21 C22 1.523(14) . ?
C14 H14 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C13 H13 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C7 C8 1.536(13) . ?
C7 C9 1.551(15) . ?
C7 C10 1.559(13) . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C22 H22 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C3 C2 1.557(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 C4 1.542(13) . ?
C2 C5 1.566(13) . ?
C17 C19 1.481(15) . ?
C17 C20 1.535(15) . ?
C17 C18 1.545(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C28 H28 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C19 H19 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
O13 C29 1.40(2) . ?
O13 H13C 0.8400 . ?
C18 H18 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C9 H9 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C20 H20 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C29 C30 1.43(2) . ?
C29 H29 0.9900 . ?
C29 H29A 0.9900 . ?
C30 H30 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 O14 1.14(7) . ?
C31 C32 1.46(5) . ?
C32 O14 1.81(7) 2_557 ?
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
Mn1 O2 C6 N4 27.0(12) . . . . ?
Mn1 O2 C6 C7 -152.9(7) . . . . ?
Pt1 N4 C6 O2 3.9(13) . . . . ?
Pt1 N4 C6 C7 -176.2(7) . . . . ?
Mn1 O1 C1 N3 -22.1(15) . . . . ?
Mn1 O1 C1 C2 153.1(7) . . . . ?
Pt1 N3 C1 O1 5.9(14) . . . . ?
Pt1 N3 C1 C2 -169.1(6) . . . . ?
Rh2 O9 C25 O10 -7.3(11) . . . . ?
Rh2 O9 C25 C26 170.6(6) . . . . ?
Rh2 O10 C25 O9 6.3(11) 2_656 . . . ?
Rh2 O10 C25 C26 -171.5(6) 2_656 . . . ?
Rh1 O8 C23 O7 -5.4(12) 2_567 . . . ?
Rh1 O8 C23 C24 175.2(6) 2_567 . . . ?
Rh1 O7 C23 O8 4.6(12) . . . . ?
Rh1 O7 C23 C24 -176.0(6) . . . . ?
Rh2 O11 C27 O12 3.0(12) . . . . ?
Rh2 O11 C27 C28 -173.4(6) . . . . ?
Rh2 O12 C27 O11 -2.4(12) 2_656 . . . ?
Rh2 O12 C27 C28 174.1(6) 2_656 . . . ?
Mn1 O3 C11 N7 -59.3(9) . . . . ?
Mn1 O3 C11 C12 116.7(7) . . . . ?
Pt2 N7 C11 O3 1.3(12) . . . . ?
Pt2 N7 C11 C12 -174.6(6) . . . . ?
Mn1 O4 C16 N8 -26.0(12) . . . . ?
Mn1 O4 C16 C17 152.6(6) . . . . ?
Pt2 N8 C16 O4 -3.4(12) . . . . ?
Pt2 N8 C16 C17 178.1(6) . . . . ?
O3 C11 C12 C14 55.8(10) . . . . ?
N7 C11 C12 C14 -128.2(9) . . . . ?
O3 C11 C12 C15 -62.9(9) . . . . ?
N7 C11 C12 C15 113.1(9) . . . . ?
O3 C11 C12 C13 176.5(8) . . . . ?
N7 C11 C12 C13 -7.5(12) . . . . ?
Rh1 O6 C21 O5 5.4(12) 2_567 . . . ?
Rh1 O6 C21 C22 -175.6(6) 2_567 . . . ?
Rh1 O5 C21 O6 -4.9(12) . . . . ?
Rh1 O5 C21 C22 176.1(6) . . . . ?
O2 C6 C7 C8 57.1(11) . . . . ?
N4 C6 C7 C8 -122.8(9) . . . . ?
O2 C6 C7 C9 -60.0(11) . . . . ?
N4 C6 C7 C9 120.1(10) . . . . ?
O2 C6 C7 C10 178.2(9) . . . . ?
N4 C6 C7 C10 -1.7(13) . . . . ?
O1 C1 C2 C4 -87.0(10) . . . . ?
N3 C1 C2 C4 88.3(11) . . . . ?
O1 C1 C2 C3 31.1(12) . . . . ?
N3 C1 C2 C3 -153.6(9) . . . . ?
O1 C1 C2 C5 151.8(9) . . . . ?
N3 C1 C2 C5 -32.9(12) . . . . ?
O4 C16 C17 C19 47.5(11) . . . . ?
N8 C16 C17 C19 -133.9(10) . . . . ?
O4 C16 C17 C20 -70.8(11) . . . . ?
N8 C16 C17 C20 107.8(10) . . . . ?
O4 C16 C17 C18 171.1(8) . . . . ?
N8 C16 C17 C18 -10.3(12) . . . . ?
O14 C31 C32 O14 58(3) . . . 2_557 ?
C32 C31 O14 C32 -68(4) . . . 2_557 ?
