#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:31:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179752 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/48/7004858.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_7004858
loop_
_publ_author_name
'Suzuki, Takayoshi'
'Fujiiwara, Katsuhiro'
'Takagi, Hideo D.'
'Kashiwabara, Kazuo'
_publ_section_title
;
 Preparation and characterization of mixed-ligand cobalt(III) complexes
 containing (3-aminopropyl)dimethylphosphine (pdmp). Conformation of
 the six-membered pdmp chelate ring.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              308
_journal_page_last               319
_journal_paper_doi               10.1039/b612025c
_journal_year                    2007
_chemical_formula_moiety         'C13 H34 Co N3 P2 S2 2+, 2(C24 H20 B 1-)'
_chemical_formula_sum            'C61 H74 B2 Co N3 P2 S2'
_chemical_formula_weight         1055.84
_chemical_name_common
;
trans(P,N)-(N,N-Dimethyldithiocarbamato)bis((3-
aminopropyl)dimethylphosphine) cobalt(iii) Bis(tetraphenylborate)
;
_chemical_name_systematic
;
trans(P,N)-(N,N-Dimethyldithiocarbamato)bis((3-aminopropyl)dimethylphosphine)
cobalt(III) Bis(tetraphenylborate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.825(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.854(4)
_cell_length_b                   14.294(4)
_cell_length_c                   22.041(5)
_cell_measurement_reflns_used    36079
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5612(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'CrystalStructure 3.7.0'
_computing_molecular_graphics    'ORTEP3 for win'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53694
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.8938
_exptl_absorpt_correction_T_min  0.8466
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         12687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0659P)²+1.4751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                10114
_reflns_number_total             12687
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            b612025c.txt
_cod_data_source_block           pdmp2dtc
_cod_database_code               7004858
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.248457(14) 0.212315(17) 0.360968(10) 0.03473(8) Uani 1 1 d . . .
S1 S 0.25439(3) 0.35336(4) 0.30999(2) 0.05335(14) Uani 1 1 d . . .
S2 S 0.17631(3) 0.30878(4) 0.41299(2) 0.05040(13) Uani 1 1 d . . .
P1 P 0.21645(3) 0.10007(3) 0.42522(2) 0.03829(11) Uani 1 1 d . . .
P2 P 0.35441(3) 0.25507(4) 0.41315(2) 0.04417(12) Uani 1 1 d . . .
N1 N 0.15705(10) 0.17719(12) 0.30342(7) 0.0457(4) Uani 1 1 d . . .
H1A H 0.1170 0.2077 0.3164 0.055 Uiso 1 1 calc R . .
H1B H 0.1652 0.2003 0.2664 0.055 Uiso 1 1 calc R . .
N2 N 0.31211(11) 0.13679(13) 0.30553(8) 0.0530(4) Uani 1 1 d . . .
H2A H 0.3316 0.0888 0.3278 0.064 Uiso 1 1 calc R . .
H2B H 0.2804 0.1117 0.2765 0.064 Uiso 1 1 calc R . .
N3 N 0.17156(13) 0.48127(13) 0.36598(10) 0.0692(6) Uani 1 1 d . . .
C1 C 0.26120(15) -0.01318(16) 0.42325(12) 0.0645(6) Uani 1 1 d . . .
H1C H 0.2607 -0.0347 0.3820 0.077 Uiso 1 1 calc R . .
H1D H 0.2345 -0.0569 0.4469 0.077 Uiso 1 1 calc R . .
H1E H 0.3121 -0.0082 0.4399 0.077 Uiso 1 1 calc R . .
C2 C 0.22128(13) 0.13196(18) 0.50491(9) 0.0545(5) Uani 1 1 d . . .
H2C H 0.1984 0.1921 0.5094 0.065 Uiso 1 1 calc R . .
H2D H 0.2729 0.1345 0.5202 0.065 Uiso 1 1 calc R . .
H2E H 0.1951 0.0861 0.5273 0.065 Uiso 1 1 calc R . .
C3 C 0.11694(12) 0.07615(18) 0.41012(10) 0.0554(5) Uani 1 1 d . . .
H3A H 0.1019 0.0310 0.4398 0.066 Uiso 1 1 calc R . .
H3B H 0.0894 0.1335 0.4165 0.066 Uiso 1 1 calc R . .
C4 C 0.09294(15) 0.03907(19) 0.34681(11) 0.0647(6) Uani 1 1 d . . .
H4A H 0.0983 -0.0285 0.3473 0.078 Uiso 1 1 calc R . .
H4B H 0.0401 0.0529 0.3384 0.078 Uiso 1 1 calc R . .
C5 C 0.13536(14) 0.07716(16) 0.29521(10) 0.0562(5) Uani 1 1 d . . .
H5A H 0.1803 0.0401 0.2916 0.067 Uiso 1 1 calc R . .
H5B H 0.1044 0.0707 0.2576 0.067 Uiso 1 1 calc R . .
C6 C 0.35257(17) 0.3589(2) 0.46028(14) 0.0803(8) Uani 1 1 d . . .
H6A H 0.3154 0.3515 0.4895 0.096 Uiso 1 1 calc R . .
H6B H 0.3403 0.4123 0.4352 0.096 Uiso 1 1 calc R . .
H6C H 0.4010 0.3678 0.4811 0.096 Uiso 1 1 calc R . .
C7 C 0.40256(13) 0.1699(2) 0.46289(11) 0.0628(6) Uani 1 1 d . . .
H7A H 0.3697 0.1497 0.4931 0.075 Uiso 1 1 calc R . .
H7B H 0.4467 0.1979 0.4825 0.075 Uiso 1 1 calc R . .
H7C H 0.4167 0.1170 0.4394 0.075 Uiso 1 1 calc R . .
C8 C 0.42692(14) 0.2812(2) 0.36144(12) 0.0659(7) Uani 1 1 d . . .
H8A H 0.4126 0.3373 0.3388 0.079 Uiso 1 1 calc R . .
H8B H 0.4733 0.2946 0.3853 0.079 Uiso 1 1 calc R . .
C9 C 0.44135(15) 0.2039(2) 0.31678(13) 0.0775(8) Uani 1 1 d . . .
H9A H 0.4828 0.2225 0.2931 0.093 Uiso 1 1 calc R . .
H9B H 0.4568 0.1482 0.3395 0.093 Uiso 1 1 calc R . .
C10 C 0.37533(15) 0.1793(2) 0.27378(11) 0.0668(7) Uani 1 1 d . . .
H10A H 0.3575 0.2355 0.2527 0.080 Uiso 1 1 calc R . .
H10B H 0.3914 0.1357 0.2436 0.080 Uiso 1 1 calc R . .
C11 C 0.19640(13) 0.39478(14) 0.36259(10) 0.0511(5) Uani 1 1 d . . .
C12 C 0.1929(2) 0.55109(19) 0.32174(16) 0.1008(12) Uani 1 1 d . . .
H12A H 0.1813 0.6125 0.3361 0.121 Uiso 1 1 calc R . .
H12B H 0.1656 0.5399 0.2834 0.121 Uiso 1 1 calc R . .
H12C H 0.2458 0.5467 0.3167 0.121 Uiso 1 1 calc R . .
C13 C 0.1239(2) 0.5095(2) 0.41436(16) 0.1006(12) Uani 1 1 d . . .
H13A H 0.1018 0.5694 0.4047 0.121 Uiso 1 1 calc R . .
H13B H 0.1537 0.5137 0.4522 0.121 Uiso 1 1 calc R . .
H13C H 0.0848 0.4641 0.4179 0.121 Uiso 1 1 calc R . .
C14 C 0.12679(11) 0.20235(13) 0.13395(8) 0.0379(4) Uani 1 1 d . . .
C15 C 0.10721(13) 0.10778(16) 0.12692(10) 0.0542(5) Uani 1 1 d . . .
H15 H 0.0566 0.0920 0.1247 0.065 Uiso 1 1 calc R . .
C16 C 0.15938(16) 0.03645(17) 0.12305(12) 0.0646(6) Uani 1 1 d . . .
H16 H 0.1432 -0.0251 0.1183 0.077 Uiso 1 1 calc R . .
C17 C 0.23437(15) 0.05613(18) 0.12613(10) 0.0606(6) Uani 1 1 d . . .
H17 H 0.2696 0.0086 0.1235 0.073 Uiso 1 1 calc R . .
C18 C 0.25646(13) 0.14733(19) 0.13320(11) 0.0626(6) Uani 1 1 d . . .
H18 H 0.3073 0.1621 0.1354 0.075 Uiso 1 1 calc R . .
C19 C 0.20343(12) 0.21826(16) 0.13711(10) 0.0506(5) Uani 1 1 d . . .
H19 H 0.2204 0.2795 0.1421 0.061 Uiso 1 1 calc R . .
C20 C 0.09380(10) 0.39005(13) 0.12310(8) 0.0370(4) Uani 1 1 d . . .
C21 C 0.15353(12) 0.42868(14) 0.15962(9) 0.0448(4) Uani 1 1 d . . .
H21 H 0.1741 0.3935 0.1921 0.054 Uiso 1 1 calc R . .
C22 C 0.18348(13) 0.51652(16) 0.14985(10) 0.0514(5) Uani 1 1 d . . .
H22 H 0.2242 0.5380 0.1745 0.062 Uiso 1 1 calc R . .
C23 C 0.15253(13) 0.57211(15) 0.10331(10) 0.0528(5) Uani 1 1 d . . .
H23 H 0.1723 0.6310 0.0962 0.063 Uiso 1 1 calc R . .
C24 C 0.09230(13) 0.53918(15) 0.06781(10) 0.0506(5) Uani 1 1 d . . .
H24 H 0.0701 0.5768 0.0372 0.061 Uiso 1 1 calc R . .
C25 C 0.06405(11) 0.45011(14) 0.07713(8) 0.0418(4) Uani 1 1 d . . .
H25 H 0.0237 0.4293 0.0518 0.050 Uiso 1 1 calc R . .
C26 C -0.00383(11) 0.25847(13) 0.08001(8) 0.0386(4) Uani 1 1 d . . .
C27 C 0.01544(13) 0.21801(18) 0.02549(9) 0.0549(6) Uani 1 1 d . . .
H27 H 0.0658 0.2061 0.0202 0.066 Uiso 1 1 calc R . .
C28 C -0.03724(15) 0.1949(2) -0.02111(10) 0.0636(6) Uani 1 1 d . . .
H28 H -0.0217 0.1669 -0.0562 0.076 Uiso 1 1 calc R . .
C29 C -0.11207(14) 0.21294(16) -0.01606(10) 0.0540(5) Uani 1 1 d . . .
H29 H -0.1475 0.1970 -0.0472 0.065 Uiso 1 1 calc R . .
C30 C -0.13352(12) 0.25515(15) 0.03623(10) 0.0487(5) Uani 1 1 d . . .
H30 H -0.1838 0.2690 0.0403 0.058 Uiso 1 1 calc R . .
C31 C -0.08007(11) 0.27711(13) 0.08294(9) 0.0422(4) Uani 1 1 d . . .
H31 H -0.0960 0.3056 0.1178 0.051 Uiso 1 1 calc R . .
C32 C 0.02183(10) 0.28122(14) 0.20101(8) 0.0399(4) Uani 1 1 d . . .
C33 C -0.01415(12) 0.20044(17) 0.21971(9) 0.0505(5) Uani 1 1 d . . .
H33 H -0.0154 0.1484 0.1943 0.061 Uiso 1 1 calc R . .
C34 C -0.04829(13) 0.1940(2) 0.27462(10) 0.0605(6) Uani 1 1 d . . .
H34 H -0.0714 0.1386 0.2852 0.073 Uiso 1 1 calc R . .
C35 C -0.04785(14) 0.2693(2) 0.31291(10) 0.0705(8) Uani 1 1 d . . .
H35 H -0.0707 0.2657 0.3495 0.085 Uiso 1 1 calc R . .
C36 C -0.01331(16) 0.3498(2) 0.29651(11) 0.0713(7) Uani 1 1 d . . .
H36 H -0.0124 0.4012 0.3224 0.086 Uiso 1 1 calc R . .
C37 C 0.02084(13) 0.35599(17) 0.24115(9) 0.0532(5) Uani 1 1 d . . .
H37 H 0.0435 0.4119 0.2310 0.064 Uiso 1 1 calc R . .
C38 C 0.35445(11) 0.80401(15) 0.33834(8) 0.0430(4) Uani 1 1 d . . .
C39 C 0.37040(13) 0.86817(19) 0.29294(10) 0.0603(6) Uani 1 1 d . . .
H39 H 0.4193 0.8900 0.2916 0.072 Uiso 1 1 calc R . .
C40 C 0.31641(15) 0.9007(2) 0.24979(11) 0.0693(7) Uani 1 1 d . . .
H40 H 0.3296 0.9436 0.2206 0.083 Uiso 1 1 calc R . .
C41 C 0.24391(14) 0.86971(19) 0.25001(11) 0.0626(6) Uani 1 1 d . . .
H41 H 0.2080 0.8893 0.2202 0.075 Uiso 1 1 calc R . .
C42 C 0.22484(12) 0.80903(18) 0.29504(11) 0.0571(6) Uani 1 1 d . . .
H42 H 0.1755 0.7886 0.2964 0.068 Uiso 1 1 calc R . .
C43 C 0.27940(12) 0.77837(15) 0.33851(9) 0.0480(5) Uani 1 1 d . . .
H43 H 0.2650 0.7388 0.3691 0.058 Uiso 1 1 calc R . .
C44 C 0.38760(11) 0.73122(14) 0.45008(9) 0.0430(4) Uani 1 1 d . . .
C45 C 0.35107(18) 0.64582(18) 0.45940(11) 0.0721(7) Uani 1 1 d . . .
H45 H 0.3480 0.6026 0.4278 0.087 Uiso 1 1 calc R . .
C46 C 0.3193(2) 0.6224(2) 0.51336(13) 0.0848(9) Uani 1 1 d . . .
H46 H 0.2944 0.5656 0.5167 0.102 Uiso 1 1 calc R . .
C47 C 0.32459(17) 0.6834(2) 0.56168(11) 0.0724(7) Uani 1 1 d . . .
H47 H 0.3065 0.6669 0.5988 0.087 Uiso 1 1 calc R . .
C48 C 0.35672(17) 0.7679(2) 0.55394(11) 0.0689(7) Uani 1 1 d . . .
H48 H 0.3585 0.8112 0.5855 0.083 Uiso 1 1 calc R . .
C49 C 0.38717(15) 0.79098(17) 0.49924(11) 0.0592(6) Uani 1 1 d . . .
H49 H 0.4084 0.8500 0.4957 0.071 Uiso 1 1 calc R . .
C50 C 0.49214(10) 0.83037(14) 0.38884(8) 0.0403(4) Uani 1 1 d . . .
C51 C 0.48573(12) 0.92165(15) 0.41128(10) 0.0482(5) Uani 1 1 d . . .
H51 H 0.4400 0.9398 0.4254 0.058 Uiso 1 1 calc R . .
C52 C 0.54338(12) 0.98609(16) 0.41360(10) 0.0523(5) Uani 1 1 d . . .
H52 H 0.5361 1.0452 0.4298 0.063 Uiso 1 1 calc R . .
C53 C 0.61188(12) 0.96300(17) 0.39188(10) 0.0546(5) Uani 1 1 d . . .
H53 H 0.6512 1.0058 0.3935 0.066 Uiso 1 1 calc R . .
C54 C 0.62016(13) 0.87585(18) 0.36808(12) 0.0612(6) Uani 1 1 d . . .
H54 H 0.6655 0.8594 0.3525 0.073 Uiso 1 1 calc R . .
C55 C 0.56183(12) 0.81111(17) 0.36671(10) 0.0530(5) Uani 1 1 d . . .
H55 H 0.5697 0.7523 0.3503 0.064 Uiso 1 1 calc R . .
C56 C 0.44811(13) 0.65792(16) 0.35397(11) 0.0563(5) Uani 1 1 d . . .
C57 C 0.50024(18) 0.6008(2) 0.38677(19) 0.0921(10) Uani 1 1 d . . .
H57 H 0.5180 0.6198 0.4255 0.110 Uiso 1 1 calc R . .
C58 C 0.5266(2) 0.5174(3) 0.3642(3) 0.1301(19) Uani 1 1 d . . .
H58 H 0.5618 0.4822 0.3873 0.156 Uiso 1 1 calc R . .
C59 C 0.5008(3) 0.4873(3) 0.3084(3) 0.138(2) Uani 1 1 d . . .
H59 H 0.5177 0.4309 0.2934 0.166 Uiso 1 1 calc R . .
C60 C 0.4505(3) 0.5396(3) 0.2747(2) 0.1213(18) Uani 1 1 d . . .
H60 H 0.4333 0.5190 0.2363 0.146 Uiso 1 1 calc R . .
C61 C 0.42404(19) 0.6247(2) 0.29722(13) 0.0801(9) Uani 1 1 d . . .
H61 H 0.3894 0.6595 0.2732 0.096 Uiso 1 1 calc R . .
B1 B 0.06057(12) 0.28462(15) 0.13471(9) 0.0361(4) Uani 1 1 d . . .
B2 B 0.42083(13) 0.75667(16) 0.38375(10) 0.0419(5) 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
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 87.26(8) . . ?
N2 Co1 P2 88.08(6) . . ?
N1 Co1 P2 173.03(5) . . ?
N2 Co1 P1 100.14(6) . . ?
N1 Co1 P1 89.40(5) . . ?
P2 Co1 P1 96.52(2) . . ?
N2 Co1 S2 172.96(6) . . ?
N1 Co1 S2 90.36(6) . . ?
P2 Co1 S2 93.66(3) . . ?
P1 Co1 S2 86.44(3) . . ?
N2 Co1 S1 97.19(6) . . ?
N1 Co1 S1 88.48(5) . . ?
P2 Co1 S1 86.96(2) . . ?
P1 Co1 S1 162.42(2) . . ?
S2 Co1 S1 76.12(3) . . ?
C11 S1 Co1 85.59(7) . . ?
C11 S2 Co1 87.57(8) . . ?
C1 P1 C2 104.84(12) . . ?
C1 P1 C3 104.80(12) . . ?
C2 P1 C3 101.98(10) . . ?
C1 P1 Co1 119.66(9) . . ?
C2 P1 Co1 115.80(8) . . ?
C3 P1 Co1 107.85(8) . . ?
C6 P2 C7 103.24(14) . . ?
C6 P2 C8 103.39(15) . . ?
C7 P2 C8 100.84(12) . . ?
C6 P2 Co1 118.17(10) . . ?
C7 P2 Co1 118.56(9) . . ?
C8 P2 Co1 110.32(9) . . ?
C5 N1 Co1 119.83(13) . . ?
C5 N1 H1A 107.4 . . ?
Co1 N1 H1A 107.4 . . ?
C5 N1 H1B 107.4 . . ?
Co1 N1 H1B 107.4 . . ?
H1A N1 H1B 106.9 . . ?
C10 N2 Co1 122.31(16) . . ?
C10 N2 H2A 106.8 . . ?
Co1 N2 H2A 106.8 . . ?
C10 N2 H2B 106.8 . . ?
Co1 N2 H2B 106.8 . . ?
H2A N2 H2B 106.6 . . ?
C11 N3 C12 119.9(3) . . ?
C11 N3 C13 121.0(2) . . ?
C12 N3 C13 119.1(2) . . ?
P1 C1 H1C 109.5 . . ?
P1 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
P1 C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
P1 C2 H2C 109.5 . . ?
P1 C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
P1 C2 H2E 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
C4 C3 P1 116.34(17) . . ?
C4 C3 H3A 108.2 . . ?
P1 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
P1 C3 H3B 108.2 . . ?
H3A C3 H3B 107.4 . . ?
C5 C4 C3 116.03(19) . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
N1 C5 C4 113.23(19) . . ?
N1 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
N1 C5 H5B 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P2 C7 H7A 109.5 . . ?
P2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P2 114.59(18) . . ?
C9 C8 H8A 108.6 . . ?
P2 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
P2 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C8 114.8(2) . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
N2 C10 C9 112.58(19) . . ?
N2 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N3 C11 S2 123.5(2) . . ?
N3 C11 S1 125.8(2) . . ?
S2 C11 S1 110.73(12) . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 113.72(18) . . ?
C19 C14 B1 125.63(18) . . ?
C15 C14 B1 120.59(17) . . ?
C16 C15 C14 123.5(2) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 118.4(2) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C17 C18 C19 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 123.4(2) . . ?
C14 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C25 C20 C21 114.13(18) . . ?
C25 C20 B1 123.28(17) . . ?
C21 C20 B1 122.57(16) . . ?
C22 C21 C20 123.53(18) . . ?
C22 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 119.1(2) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 120.60(19) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 122.88(19) . . ?
C24 C25 H25 118.6 . . ?
C20 C25 H25 118.6 . . ?
C31 C26 C27 114.62(18) . . ?
C31 C26 B1 123.89(16) . . ?
C27 C26 B1 121.46(17) . . ?
C28 C27 C26 122.8(2) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C29 C28 C27 120.8(2) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 118.5(2) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
C29 C30 C31 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 123.12(19) . . ?
C30 C31 H31 118.4 . . ?
C26 C31 H31 118.4 . . ?
C37 C32 C33 114.99(18) . . ?
C37 C32 B1 124.25(18) . . ?
C33 C32 B1 120.75(17) . . ?
C34 C33 C32 123.2(2) . . ?
C34 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 118.9(2) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C37 120.9(2) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C32 C37 C36 122.0(2) . . ?
C32 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C43 C38 C39 114.63(18) . . ?
C43 C38 B2 123.07(18) . . ?
C39 C38 B2 122.11(18) . . ?
C40 C39 C38 122.9(2) . . ?
C40 C39 H39 118.5 . . ?
C38 C39 H39 118.5 . . ?
C41 C40 C39 120.2(2) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 119.0(2) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C41 C42 C43 120.0(2) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C38 C43 C42 123.1(2) . . ?
C38 C43 H43 118.4 . . ?
C42 C43 H43 118.4 . . ?
C49 C44 C45 113.3(2) . . ?
C49 C44 B2 125.36(19) . . ?
C45 C44 B2 121.15(19) . . ?
C46 C45 C44 123.6(2) . . ?
C46 C45 H45 118.2 . . ?
C44 C45 H45 118.2 . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 118.4(2) . . ?
C48 C47 H47 120.8 . . ?
C46 C47 H47 120.8 . . ?
C47 C48 C49 120.9(2) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C44 C49 C48 123.7(2) . . ?
C44 C49 H49 118.1 . . ?
C48 C49 H49 118.1 . . ?
C55 C50 C51 113.75(19) . . ?
C55 C50 B2 123.56(18) . . ?
C51 C50 B2 122.48(17) . . ?
C52 C51 C50 123.77(19) . . ?
C52 C51 H51 118.1 . . ?
C50 C51 H51 118.1 . . ?
C51 C52 C53 120.2(2) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 118.2(2) . . ?
C54 C53 H53 120.9 . . ?
C52 C53 H53 120.9 . . ?
C53 C54 C55 121.0(2) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C54 C55 C50 123.0(2) . . ?
C54 C55 H55 118.5 . . ?
C50 C55 H55 118.5 . . ?
C61 C56 C57 115.0(3) . . ?
C61 C56 B2 125.1(2) . . ?
C57 C56 B2 119.9(2) . . ?
C58 C57 C56 123.0(4) . . ?
C58 C57 H57 118.5 . . ?
C56 C57 H57 118.5 . . ?
C59 C58 C57 119.8(5) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C60 C59 C58 119.8(4) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C59 C60 C61 120.7(4) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C56 C61 C60 121.7(4) . . ?
C56 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
C20 B1 C26 109.53(14) . . ?
C20 B1 C32 109.85(15) . . ?
C26 B1 C32 108.99(15) . . ?
C20 B1 C14 112.38(15) . . ?
C26 B1 C14 107.00(15) . . ?
C32 B1 C14 109.01(14) . . ?
C56 B2 C38 109.32(17) . . ?
C56 B2 C50 109.11(16) . . ?
C38 B2 C50 107.45(17) . . ?
C56 B2 C44 107.29(17) . . ?
C38 B2 C44 109.99(16) . . ?
C50 B2 C44 113.63(16) . . ?
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
Co1 N2 2.0336(17) . ?
Co1 N1 2.0611(17) . ?
Co1 P2 2.2327(7) . ?
Co1 P1 2.2392(6) . ?
Co1 S2 2.2521(7) . ?
Co1 S1 2.3139(8) . ?
S1 C11 1.711(2) . ?
S2 C11 1.711(2) . ?
P1 C1 1.807(2) . ?
P1 C2 1.811(2) . ?
P1 C3 1.818(2) . ?
P2 C6 1.813(3) . ?
P2 C7 1.816(2) . ?
P2 C8 1.820(2) . ?
N1 C5 1.489(3) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C10 1.496(3) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C11 1.317(3) . ?
N3 C12 1.463(4) . ?
N3 C13 1.465(4) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C2 H2C 0.9600 . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C3 C4 1.527(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.509(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.514(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.504(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.384(3) . ?
C14 C15 1.402(3) . ?
C14 B1 1.668(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.405(3) . ?
C20 C21 1.406(3) . ?
C20 B1 1.646(3) . ?
C21 C22 1.387(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.393(3) . ?
C26 C27 1.397(3) . ?
C26 B1 1.652(3) . ?
C27 C28 1.385(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.388(3) . ?
C32 C33 1.397(3) . ?
C32 B1 1.659(3) . ?
C33 C34 1.394(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.367(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.366(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.403(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C43 1.390(3) . ?
C38 C39 1.401(3) . ?
C38 B2 1.645(3) . ?
C39 C40 1.388(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.368(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.378(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.391(3) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C49 1.380(3) . ?
C44 C45 1.406(3) . ?
C44 B2 1.654(3) . ?
C45 C46 1.393(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.374(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.353(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.395(3) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C55 1.394(3) . ?
C50 C51 1.403(3) . ?
C50 B2 1.650(3) . ?
C51 C52 1.379(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.383(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.364(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.392(3) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C61 1.380(4) . ?
C56 C57 1.402(4) . ?
C56 B2 1.644(3) . ?
C57 C58 1.387(5) . ?
C57 H57 0.9300 . ?
C58 C59 1.353(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.352(7) . ?
C59 H59 0.9300 . ?
C60 C61 1.408(5) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
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
N2 Co1 S1 C11 177.58(9) . . . . ?
N1 Co1 S1 C11 90.53(9) . . . . ?
P2 Co1 S1 C11 -94.74(7) . . . . ?
P1 Co1 S1 C11 7.32(11) . . . . ?
S2 Co1 S1 C11 -0.21(7) . . . . ?
N1 Co1 S2 C11 -88.13(8) . . . . ?
P2 Co1 S2 C11 86.17(7) . . . . ?
P1 Co1 S2 C11 -177.51(7) . . . . ?
S1 Co1 S2 C11 0.21(7) . . . . ?
N2 Co1 P1 C1 9.86(12) . . . . ?
N1 Co1 P1 C1 96.97(12) . . . . ?
P2 Co1 P1 C1 -79.35(11) . . . . ?
S2 Co1 P1 C1 -172.64(11) . . . . ?
S1 Co1 P1 C1 -179.97(12) . . . . ?
N2 Co1 P1 C2 136.92(10) . . . . ?
N1 Co1 P1 C2 -135.97(10) . . . . ?
P2 Co1 P1 C2 47.71(9) . . . . ?
S2 Co1 P1 C2 -45.58(9) . . . . ?
S1 Co1 P1 C2 -52.91(12) . . . . ?
N2 Co1 P1 C3 -109.63(11) . . . . ?
N1 Co1 P1 C3 -22.52(10) . . . . ?
P2 Co1 P1 C3 161.16(9) . . . . ?
S2 Co1 P1 C3 67.87(9) . . . . ?
S1 Co1 P1 C3 60.55(12) . . . . ?
N2 Co1 P2 C6 159.79(14) . . . . ?
P1 Co1 P2 C6 -100.22(13) . . . . ?
S2 Co1 P2 C6 -13.39(13) . . . . ?
S1 Co1 P2 C6 62.48(13) . . . . ?
N2 Co1 P2 C7 -74.25(11) . . . . ?
P1 Co1 P2 C7 25.74(10) . . . . ?
S2 Co1 P2 C7 112.58(10) . . . . ?
S1 Co1 P2 C7 -171.55(10) . . . . ?
N2 Co1 P2 C8 41.21(11) . . . . ?
P1 Co1 P2 C8 141.20(10) . . . . ?
S2 Co1 P2 C8 -131.96(10) . . . . ?
S1 Co1 P2 C8 -56.09(10) . . . . ?
N2 Co1 N1 C5 61.94(17) . . . . ?
P1 Co1 N1 C5 -38.25(16) . . . . ?
S2 Co1 N1 C5 -124.68(16) . . . . ?
S1 Co1 N1 C5 159.21(16) . . . . ?
N1 Co1 N2 C10 120.45(18) . . . . ?
P2 Co1 N2 C10 -54.36(17) . . . . ?
P1 Co1 N2 C10 -150.65(17) . . . . ?
S1 Co1 N2 C10 32.33(18) . . . . ?
C1 P1 C3 C4 -66.3(2) . . . . ?
C2 P1 C3 C4 -175.35(19) . . . . ?
Co1 P1 C3 C4 62.2(2) . . . . ?
P1 C3 C4 C5 -35.2(3) . . . . ?
Co1 N1 C5 C4 78.8(2) . . . . ?
C3 C4 C5 N1 -35.5(3) . . . . ?
C6 P2 C8 C9 179.0(2) . . . . ?
C7 P2 C8 C9 72.4(2) . . . . ?
Co1 P2 C8 C9 -53.7(2) . . . . ?
P2 C8 C9 C10 61.9(3) . . . . ?
Co1 N2 C10 C9 70.4(3) . . . . ?
C8 C9 C10 N2 -66.4(3) . . . . ?
C12 N3 C11 S2 178.6(2) . . . . ?
C13 N3 C11 S2 -0.1(3) . . . . ?
C12 N3 C11 S1 0.6(3) . . . . ?
C13 N3 C11 S1 -178.0(2) . . . . ?
Co1 S2 C11 N3 -178.51(19) . . . . ?
Co1 S2 C11 S1 -0.30(10) . . . . ?
Co1 S1 C11 N3 178.4(2) . . . . ?
Co1 S1 C11 S2 0.29(10) . . . . ?
C19 C14 C15 C16 -0.4(3) . . . . ?
B1 C14 C15 C16 176.9(2) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C15 C14 C19 C18 0.5(3) . . . . ?
B1 C14 C19 C18 -176.6(2) . . . . ?
C17 C18 C19 C14 -0.3(4) . . . . ?
C25 C20 C21 C22 -3.0(3) . . . . ?
B1 C20 C21 C22 178.54(18) . . . . ?
C20 C21 C22 C23 2.3(3) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C23 C24 C25 -2.0(3) . . . . ?
C23 C24 C25 C20 1.1(3) . . . . ?
C21 C20 C25 C24 1.3(3) . . . . ?
B1 C20 C25 C24 179.75(18) . . . . ?
C31 C26 C27 C28 -2.3(3) . . . . ?
B1 C26 C27 C28 179.7(2) . . . . ?
C26 C27 C28 C29 1.4(4) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
C28 C29 C30 C31 -1.1(3) . . . . ?
C29 C30 C31 C26 0.0(3) . . . . ?
C27 C26 C31 C30 1.7(3) . . . . ?
B1 C26 C31 C30 179.55(18) . . . . ?
C37 C32 C33 C34 -0.4(3) . . . . ?
B1 C32 C33 C34 -179.32(19) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C33 C34 C35 C36 -0.3(4) . . . . ?
C34 C35 C36 C37 0.5(4) . . . . ?
C33 C32 C37 C36 0.6(3) . . . . ?
B1 C32 C37 C36 179.4(2) . . . . ?
C35 C36 C37 C32 -0.6(4) . . . . ?
C43 C38 C39 C40 -2.7(4) . . . . ?
B2 C38 C39 C40 172.4(2) . . . . ?
C38 C39 C40 C41 -0.4(4) . . . . ?
C39 C40 C41 C42 2.6(4) . . . . ?
C40 C41 C42 C43 -1.6(4) . . . . ?
C39 C38 C43 C42 3.8(3) . . . . ?
B2 C38 C43 C42 -171.2(2) . . . . ?
C41 C42 C43 C38 -1.8(4) . . . . ?
C49 C44 C45 C46 -1.6(4) . . . . ?
B2 C44 C45 C46 -177.2(3) . . . . ?
C44 C45 C46 C47 -1.9(5) . . . . ?
C45 C46 C47 C48 4.3(5) . . . . ?
C46 C47 C48 C49 -3.2(5) . . . . ?
C45 C44 C49 C48 2.8(4) . . . . ?
B2 C44 C49 C48 178.1(2) . . . . ?
C47 C48 C49 C44 -0.5(5) . . . . ?
C55 C50 C51 C52 -2.3(3) . . . . ?
B2 C50 C51 C52 -177.07(19) . . . . ?
C50 C51 C52 C53 1.4(3) . . . . ?
C51 C52 C53 C54 0.4(3) . . . . ?
C52 C53 C54 C55 -1.2(4) . . . . ?
C53 C54 C55 C50 0.3(4) . . . . ?
C51 C50 C55 C54 1.4(3) . . . . ?
B2 C50 C55 C54 176.2(2) . . . . ?
C61 C56 C57 C58 0.5(5) . . . . ?
B2 C56 C57 C58 -179.0(3) . . . . ?
C56 C57 C58 C59 -1.1(6) . . . . ?
C57 C58 C59 C60 1.1(6) . . . . ?
C58 C59 C60 C61 -0.6(6) . . . . ?
C57 C56 C61 C60 0.0(4) . . . . ?
B2 C56 C61 C60 179.5(2) . . . . ?
C59 C60 C61 C56 0.0(5) . . . . ?
C25 C20 B1 C26 6.7(2) . . . . ?
C21 C20 B1 C26 -174.98(16) . . . . ?
C25 C20 B1 C32 -112.99(18) . . . . ?
C21 C20 B1 C32 65.3(2) . . . . ?
C25 C20 B1 C14 125.46(18) . . . . ?
C21 C20 B1 C14 -56.2(2) . . . . ?
C31 C26 B1 C20 -90.7(2) . . . . ?
C27 C26 B1 C20 87.1(2) . . . . ?
C31 C26 B1 C32 29.5(2) . . . . ?
C27 C26 B1 C32 -152.73(19) . . . . ?
C31 C26 B1 C14 147.26(18) . . . . ?
C27 C26 B1 C14 -35.0(2) . . . . ?
C37 C32 B1 C20 -2.3(3) . . . . ?
C33 C32 B1 C20 176.44(17) . . . . ?
C37 C32 B1 C26 -122.3(2) . . . . ?
C33 C32 B1 C26 56.4(2) . . . . ?
C37 C32 B1 C14 121.2(2) . . . . ?
C33 C32 B1 C14 -60.0(2) . . . . ?
C19 C14 B1 C20 13.9(3) . . . . ?
C15 C14 B1 C20 -163.09(17) . . . . ?
C19 C14 B1 C26 134.11(19) . . . . ?
C15 C14 B1 C26 -42.8(2) . . . . ?
C19 C14 B1 C32 -108.2(2) . . . . ?
C15 C14 B1 C32 74.9(2) . . . . ?
C61 C56 B2 C38 5.6(3) . . . . ?
C57 C56 B2 C38 -174.9(2) . . . . ?
C61 C56 B2 C50 -111.6(2) . . . . ?
C57 C56 B2 C50 67.8(3) . . . . ?
C61 C56 B2 C44 124.8(2) . . . . ?
C57 C56 B2 C44 -55.7(3) . . . . ?
C43 C38 B2 C56 83.1(2) . . . . ?
C39 C38 B2 C56 -91.5(2) . . . . ?
C43 C38 B2 C50 -158.58(19) . . . . ?
C39 C38 B2 C50 26.8(3) . . . . ?
C43 C38 B2 C44 -34.4(3) . . . . ?
C39 C38 B2 C44 150.9(2) . . . . ?
C55 C50 B2 C56 4.2(3) . . . . ?
C51 C50 B2 C56 178.49(19) . . . . ?
C55 C50 B2 C38 -114.2(2) . . . . ?
C51 C50 B2 C38 60.1(2) . . . . ?
C55 C50 B2 C44 123.9(2) . . . . ?
C51 C50 B2 C44 -61.8(2) . . . . ?
C49 C44 B2 C56 152.4(2) . . . . ?
C45 C44 B2 C56 -32.6(3) . . . . ?
C49 C44 B2 C38 -88.8(3) . . . . ?
C45 C44 B2 C38 86.2(3) . . . . ?
C49 C44 B2 C50 31.7(3) . . . . ?
C45 C44 B2 C50 -153.3(2) . . . . ?
