#------------------------------------------------------------------------------
#$Date: 2020-04-25 05:18:24 +0300 (Sat, 25 Apr 2020) $
#$Revision: 251180 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/33/2243376.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243376
loop_
_publ_author_name
'Williams, DaShawn'
'Brannon, Jacob P.'
'Chandrasekaran, Perumalreddy'
'Stieber, S. Chantal E.'
_publ_section_title
;
 A five-coordinate cobalt bis(dithiolene)--phosphine complex
 [Co(pdt)₂(PTA)] (pdt = phenyldithiolene; PTA =
 1,3,5-triaza-7-phosphaadamantane)
;
_journal_coeditor_code           ZL2776
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              736
_journal_page_last               741
_journal_paper_doi               10.1107/S2056989020005447
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Co (C14 H10 S2)2 (C6 H12 N3 P), 0.5C2 H4 Cl2'
_chemical_formula_moiety         'C34 H32 Co N3 P S4, 0.5(C2 H4 Cl2)'
_chemical_formula_sum            'C35 H34 Cl Co N3 P S4'
_chemical_formula_weight         750.24
_chemical_name_systematic
;Bis(1,2-diphenyl-2-sulfanylideneethanethiolato-κ²S,S')(1,3,5-triaza-7-phosphaadamantane-κP)cobalt(II)
dichloromethane hemisolvate
;
_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-2016/6
_cell_angle_alpha                97.074(3)
_cell_angle_beta                 94.680(3)
_cell_angle_gamma                107.354(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0954(7)
_cell_length_b                   13.4319(9)
_cell_length_c                   14.7905(10)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      34.93
_cell_measurement_theta_min      3.54
_cell_volume                     1698.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
OLEX2 (Dolomanov et al.,  2009) and SHELXL2017 (Sheldrick,
2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      113.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture Kappa'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.133
_diffrn_reflns_theta_min         2.593
_diffrn_source                   'microfocus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.571
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0327P)²+1.8472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                6778
_reflns_number_total             7487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zl2776sup1.cif
_cod_data_source_block           I
_cod_database_code               2243376
_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   0.625
_shelx_estimated_absorpt_t_max   0.885
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.2841(2) 0.44175(16) 0.13148(14) 0.0238(4) Uani d 1 . .
H H1A 0.327954 0.444029 0.072381 0.029 Uiso calc 1 . .
H H1B 0.262644 0.369103 0.145884 0.029 Uiso calc 1 . .
Co Co1 0.64640(3) 0.50794(2) 0.24515(2) 0.01404(7) Uani d 1 . .
N N1 0.1384(2) 0.46794(14) 0.12245(13) 0.0265(4) Uani d 1 . .
Cl Cl1 -0.03998(7) 0.64232(4) 0.56103(4) 0.03132(12) Uani d 1 . .
S S1 0.59835(5) 0.34986(3) 0.17196(3) 0.01709(10) Uani d 1 . .
P P1 0.42620(5) 0.53418(4) 0.22219(3) 0.01466(10) Uani d 1 . .
C C2 0.3048(2) 0.52908(19) 0.31626(14) 0.0262(4) Uani d 1 . .
H H2A 0.284600 0.459895 0.337846 0.031 Uiso calc 1 . .
H H2B 0.360251 0.584927 0.368404 0.031 Uiso calc 1 . .
S S2 0.61456(5) 0.44452(3) 0.37252(3) 0.01757(10) Uani d 1 . .
N N2 0.1566(2) 0.54440(16) 0.28436(13) 0.0279(4) Uani d 1 . .
C C3 0.0688(2) 0.46267(18) 0.20808(17) 0.0319(5) Uani d 1 . .
H H3A 0.058232 0.392641 0.226358 0.038 Uiso calc 1 . .
H H3B -0.036915 0.468504 0.196775 0.038 Uiso calc 1 . .
S S3 0.71513(5) 0.56935(3) 0.12089(3) 0.01568(10) Uani d 1 . .
N N3 0.25473(19) 0.65989(13) 0.17147(12) 0.0225(3) Uani d 1 . .
C C4 0.1799(2) 0.64750(18) 0.25548(15) 0.0276(4) Uani d 1 . .
H H4A 0.244268 0.702669 0.305799 0.033 Uiso calc 1 . .
H H4B 0.077805 0.659288 0.245456 0.033 Uiso calc 1 . .
S S4 0.76992(5) 0.65936(3) 0.32479(3) 0.01744(10) Uani d 1 . .
C C20 0.4388(3) 0.24991(15) 0.47931(13) 0.0238(4) Uani d 1 . .
H H20 0.373511 0.292452 0.470978 0.029 Uiso calc 1 . .
C C21 0.8023(2) 0.70357(14) 0.15445(13) 0.0156(3) Uani d 1 . .
C C22 0.8262(2) 0.74384(14) 0.24571(12) 0.0150(3) Uani d 1 . .
C C23 0.8953(2) 0.85744(14) 0.28453(13) 0.0169(3) Uani d 1 . .
C C24 1.0120(2) 0.88975(16) 0.35854(15) 0.0265(4) Uani d 1 . .
H H24 1.051162 0.839134 0.382873 0.032 Uiso calc 1 . .
C C25 1.0716(3) 0.99529(17) 0.39707(17) 0.0330(5) Uani d 1 . .
H H25 1.151905 1.016440 0.447350 0.040 Uiso calc 1 . .
C C26 1.0157(3) 1.06997(16) 0.36321(16) 0.0291(5) Uani d 1 . .
H H26 1.057262 1.142228 0.389814 0.035 Uiso calc 1 . .
C C27 0.8984(3) 1.03871(16) 0.29017(15) 0.0279(4) Uani d 1 . .
H H27 0.858604 1.089600 0.266868 0.033 Uiso calc 1 . .
C C28 0.8388(2) 0.93339(16) 0.25086(14) 0.0228(4) Uani d 1 . .
H H28 0.758727 0.912696 0.200497 0.027 Uiso calc 1 . .
C C29 0.8531(2) 0.76591(14) 0.07994(12) 0.0159(3) Uani d 1 . .
C C30 0.7460(2) 0.78816(16) 0.01894(14) 0.0229(4) Uani d 1 . .
H H30 0.638499 0.763550 0.025136 0.027 Uiso calc 1 . .
C C31 0.7949(3) 0.84572(17) -0.05041(14) 0.0293(5) Uani d 1 . .
H H31 0.721373 0.861822 -0.090688 0.035 Uiso calc 1 . .
C C32 0.9510(3) 0.87993(17) -0.06125(15) 0.0300(5) Uani d 1 . .
H H32 0.984506 0.918433 -0.109521 0.036 Uiso calc 1 . .
C C33 1.0578(3) 0.85777(18) -0.00151(16) 0.0311(5) Uani d 1 . .
H H33 1.164953 0.881375 -0.008711 0.037 Uiso calc 1 . .
C C34 1.0094(2) 0.80118(16) 0.06902(14) 0.0240(4) Uani d 1 . .
H H34 1.083649 0.786567 0.109948 0.029 Uiso calc 1 . .
C C35 0.0253(2) 0.55372(15) 0.48550(14) 0.0226(4) Uani d 1 . .
H H35A -0.019761 0.549633 0.421409 0.027 Uiso calc 1 . .
H H35B 0.139845 0.579612 0.488730 0.027 Uiso calc 1 . .
C C5 0.1638(2) 0.57416(17) 0.09845(14) 0.0252(4) Uani d 1 . .
H H5A 0.217909 0.579321 0.042966 0.030 Uiso calc 1 . .
H H5B 0.061620 0.584021 0.082845 0.030 Uiso calc 1 . .
C C8 0.5691(2) 0.30997(14) 0.34348(13) 0.0173(4) Uani d 1 . .
C C7 0.5610(2) 0.26674(14) 0.25345(13) 0.0173(4) Uani d 1 . .
C C6 0.4165(2) 0.65983(16) 0.18756(15) 0.0232(4) Uani d 1 . .
H H6A 0.474959 0.719078 0.236339 0.028 Uiso calc 1 . .
H H6B 0.465750 0.670512 0.130753 0.028 Uiso calc 1 . .
C C9 0.5189(2) 0.15214(14) 0.21930(13) 0.0183(4) Uani d 1 . .
C C19 0.4218(3) 0.18900(17) 0.54991(15) 0.0341(5) Uani d 1 . .
H H19 0.342685 0.188436 0.588150 0.041 Uiso calc 1 . .
C C10 0.5971(2) 0.11500(15) 0.15203(14) 0.0215(4) Uani d 1 . .
H H10 0.680174 0.163381 0.129720 0.026 Uiso calc 1 . .
C C11 0.5548(3) 0.00803(16) 0.11733(14) 0.0252(4) Uani d 1 . .
H H11 0.608667 -0.016269 0.071427 0.030 Uiso calc 1 . .
C C12 0.4341(3) -0.06324(16) 0.14966(15) 0.0273(4) Uani d 1 . .
H H12 0.405635 -0.136409 0.126284 0.033 Uiso calc 1 . .
C C14 0.3962(2) 0.07902(15) 0.25086(13) 0.0216(4) Uani d 1 . .
H H14 0.340984 0.102673 0.296318 0.026 Uiso calc 1 . .
C C13 0.3552(2) -0.02763(16) 0.21590(14) 0.0260(4) Uani d 1 . .
H H13 0.272179 -0.076569 0.237726 0.031 Uiso calc 1 . .
C C15 0.5509(2) 0.24862(14) 0.42110(13) 0.0190(4) Uani d 1 . .
C C16 0.6491(2) 0.18828(16) 0.43625(15) 0.0268(4) Uani d 1 . .
H H16 0.726843 0.187116 0.397345 0.032 Uiso calc 1 . .
C C17 0.6331(3) 0.12979(17) 0.50830(17) 0.0356(6) Uani d 1 . .
H H17 0.701147 0.089642 0.518871 0.043 Uiso calc 1 . .
C C18 0.5191(3) 0.12967(17) 0.56452(15) 0.0367(6) Uani d 1 . .
H H18 0.507881 0.088833 0.613074 0.044 Uiso calc 1 . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
P P 0.1023 0.0942 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H1A C1 H1B . . 108.0 ?
N1 C1 H1A . . 109.4 ?
N1 C1 H1B . . 109.4 ?
N1 C1 P1 . . 111.30(13) ?
P1 C1 H1A . . 109.4 ?
P1 C1 H1B . . 109.4 ?
S1 Co1 S2 . . 89.729(19) ?
S1 Co1 S3 . . 88.927(19) ?
P1 Co1 S1 . . 101.94(2) ?
P1 Co1 S2 . . 98.12(2) ?
P1 Co1 S3 . . 90.975(19) ?
P1 Co1 S4 . . 97.22(2) ?
S2 Co1 S3 . . 170.88(2) ?
S4 Co1 S1 . . 160.81(2) ?
S4 Co1 S2 . . 88.415(19) ?
S4 Co1 S3 . . 89.895(19) ?
C3 N1 C1 . . 110.66(17) ?
C3 N1 C5 . . 108.76(17) ?
C5 N1 C1 . . 111.36(16) ?
C7 S1 Co1 . . 106.05(7) ?
C1 P1 Co1 . . 116.49(7) ?
C1 P1 C2 . . 99.60(10) ?
C1 P1 C6 . . 99.16(10) ?
C2 P1 Co1 . . 119.19(7) ?
C2 P1 C6 . . 98.56(10) ?
C6 P1 Co1 . . 119.84(6) ?
P1 C2 H2A . . 109.6 ?
P1 C2 H2B . . 109.6 ?
H2A C2 H2B . . 108.2 ?
N2 C2 P1 . . 110.06(14) ?
N2 C2 H2A . . 109.6 ?
N2 C2 H2B . . 109.6 ?
C8 S2 Co1 . . 105.84(7) ?
C3 N2 C2 . . 111.82(17) ?
C4 N2 C2 . . 111.77(17) ?
C4 N2 C3 . . 108.62(17) ?
N1 C3 N2 . . 114.42(17) ?
N1 C3 H3A . . 108.7 ?
N1 C3 H3B . . 108.7 ?
N2 C3 H3A . . 108.7 ?
N2 C3 H3B . . 108.7 ?
H3A C3 H3B . . 107.6 ?
C21 S3 Co1 . . 105.31(6) ?
C4 N3 C6 . . 110.70(16) ?
C5 N3 C4 . . 108.50(16) ?
C5 N3 C6 . . 111.41(16) ?
N2 C4 N3 . . 114.23(16) ?
N2 C4 H4A . . 108.7 ?
N2 C4 H4B . . 108.7 ?
N3 C4 H4A . . 108.7 ?
N3 C4 H4B . . 108.7 ?
H4A C4 H4B . . 107.6 ?
C22 S4 Co1 . . 105.61(6) ?
C19 C20 H20 . . 119.9 ?
C15 C20 H20 . . 119.9 ?
C15 C20 C19 . . 120.3(2) ?
C22 C21 S3 . . 119.00(13) ?
C22 C21 C29 . . 124.87(16) ?
C29 C21 S3 . . 116.05(13) ?
C21 C22 S4 . . 119.29(14) ?
C21 C22 C23 . . 125.07(16) ?
C23 C22 S4 . . 115.62(13) ?
C24 C23 C22 . . 120.60(17) ?
C24 C23 C28 . . 118.51(18) ?
C28 C23 C22 . . 120.80(17) ?
C23 C24 H24 . . 119.8 ?
C25 C24 C23 . . 120.45(19) ?
C25 C24 H24 . . 119.8 ?
C24 C25 H25 . . 119.6 ?
C26 C25 C24 . . 120.7(2) ?
C26 C25 H25 . . 119.6 ?
C25 C26 H26 . . 120.3 ?
C25 C26 C27 . . 119.41(19) ?
C27 C26 H26 . . 120.3 ?
C26 C27 H27 . . 119.9 ?
C26 C27 C28 . . 120.24(19) ?
C28 C27 H27 . . 119.9 ?
C23 C28 H28 . . 119.7 ?
C27 C28 C23 . . 120.67(19) ?
C27 C28 H28 . . 119.7 ?
C30 C29 C21 . . 121.23(17) ?
C34 C29 C21 . . 119.85(17) ?
C34 C29 C30 . . 118.91(17) ?
C29 C30 H30 . . 119.7 ?
C31 C30 C29 . . 120.58(19) ?
C31 C30 H30 . . 119.7 ?
C30 C31 H31 . . 119.9 ?
C30 C31 C32 . . 120.1(2) ?
C32 C31 H31 . . 119.9 ?
C31 C32 H32 . . 120.2 ?
C33 C32 C31 . . 119.68(19) ?
C33 C32 H32 . . 120.2 ?
C32 C33 H33 . . 119.8 ?
C32 C33 C34 . . 120.4(2) ?
C34 C33 H33 . . 119.8 ?
C29 C34 C33 . . 120.29(19) ?
C29 C34 H34 . . 119.9 ?
C33 C34 H34 . . 119.9 ?
Cl1 C35 H35A . . 110.0 ?
Cl1 C35 H35B . . 110.0 ?
C35 C35 Cl1 2_566 . 108.53(18) ?
C35 C35 H35A 2_566 . 110.0 ?
C35 C35 H35B 2_566 . 110.0 ?
H35A C35 H35B . . 108.4 ?
N1 C5 H5A . . 108.7 ?
N1 C5 H5B . . 108.7 ?
N3 C5 N1 . . 114.18(16) ?
N3 C5 H5A . . 108.7 ?
N3 C5 H5B . . 108.7 ?
H5A C5 H5B . . 107.6 ?
C7 C8 S2 . . 119.61(14) ?
C7 C8 C15 . . 124.29(17) ?
C15 C8 S2 . . 115.98(14) ?
C8 C7 S1 . . 118.77(14) ?
C8 C7 C9 . . 124.82(17) ?
C9 C7 S1 . . 116.40(14) ?
P1 C6 H6A . . 109.4 ?
P1 C6 H6B . . 109.4 ?
N3 C6 P1 . . 111.14(13) ?
N3 C6 H6A . . 109.4 ?
N3 C6 H6B . . 109.4 ?
H6A C6 H6B . . 108.0 ?
C10 C9 C7 . . 120.40(17) ?
C10 C9 C14 . . 118.51(18) ?
C14 C9 C7 . . 121.05(17) ?
C20 C19 H19 . . 119.8 ?
C18 C19 C20 . . 120.4(2) ?
C18 C19 H19 . . 119.8 ?
C9 C10 H10 . . 119.6 ?
C11 C10 C9 . . 120.75(19) ?
C11 C10 H10 . . 119.6 ?
C10 C11 H11 . . 120.0 ?
C12 C11 C10 . . 120.1(2) ?
C12 C11 H11 . . 120.0 ?
C11 C12 H12 . . 120.1 ?
C13 C12 C11 . . 119.86(19) ?
C13 C12 H12 . . 120.1 ?
C9 C14 H14 . . 119.9 ?
C13 C14 C9 . . 120.25(19) ?
C13 C14 H14 . . 119.9 ?
C12 C13 C14 . . 120.58(19) ?
C12 C13 H13 . . 119.7 ?
C14 C13 H13 . . 119.7 ?
C20 C15 C8 . . 121.69(17) ?
C20 C15 C16 . . 119.03(18) ?
C16 C15 C8 . . 119.29(18) ?
C15 C16 H16 . . 120.0 ?
C17 C16 C15 . . 120.1(2) ?
C17 C16 H16 . . 120.0 ?
C16 C17 H17 . . 119.7 ?
C18 C17 C16 . . 120.5(2) ?
C18 C17 H17 . . 119.7 ?
C19 C18 C17 . . 119.7(2) ?
C19 C18 H18 . . 120.1 ?
C17 C18 H18 . . 120.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C1 N1 . 1.469(3) ?
C1 P1 . 1.833(2) ?
Co1 S1 . 2.1620(5) ?
Co1 P1 . 2.1424(5) ?
Co1 S2 . 2.1669(5) ?
Co1 S3 . 2.1685(5) ?
Co1 S4 . 2.1487(5) ?
N1 C3 . 1.462(3) ?
N1 C5 . 1.469(3) ?
Cl1 C35 . 1.794(2) ?
S1 C7 . 1.7282(18) ?
P1 C2 . 1.841(2) ?
P1 C6 . 1.847(2) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C2 N2 . 1.472(3) ?
S2 C8 . 1.7192(19) ?
N2 C3 . 1.463(3) ?
N2 C4 . 1.460(3) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
S3 C21 . 1.7286(18) ?
N3 C4 . 1.468(3) ?
N3 C5 . 1.468(3) ?
N3 C6 . 1.471(2) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
S4 C22 . 1.7307(18) ?
C20 H20 . 0.9500 ?
C20 C19 . 1.395(3) ?
C20 C15 . 1.390(3) ?
C21 C22 . 1.365(3) ?
C21 C29 . 1.486(2) ?
C22 C23 . 1.485(2) ?
C23 C24 . 1.390(3) ?
C23 C28 . 1.396(3) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.386(3) ?
C25 H25 . 0.9500 ?
C25 C26 . 1.379(3) ?
C26 H26 . 0.9500 ?
C26 C27 . 1.383(3) ?
C27 H27 . 0.9500 ?
C27 C28 . 1.386(3) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.396(3) ?
C29 C34 . 1.388(3) ?
C30 H30 . 0.9500 ?
C30 C31 . 1.383(3) ?
C31 H31 . 0.9500 ?
C31 C32 . 1.385(3) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.382(3) ?
C33 H33 . 0.9500 ?
C33 C34 . 1.389(3) ?
C34 H34 . 0.9500 ?
C35 C35 2_566 1.506(4) ?
C35 H35A . 0.9900 ?
C35 H35B . 0.9900 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C8 C7 . 1.372(3) ?
C8 C15 . 1.486(2) ?
C7 C9 . 1.482(3) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C9 C10 . 1.396(3) ?
C9 C14 . 1.405(3) ?
C19 H19 . 0.9500 ?
C19 C18 . 1.377(4) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.390(3) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.386(3) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.381(3) ?
C14 H14 . 0.9500 ?
C14 C13 . 1.388(3) ?
C13 H13 . 0.9500 ?
C15 C16 . 1.395(3) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.392(3) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.380(4) ?
C18 H18 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C28 H28 C11 1_565 0.95 2.833 3.575(3) 135.7
C19 H19 S4 2_666 0.95 2.775 3.513(3) 135.1
C2 H2a Cl1 2_566 0.99 2.881 3.582(2) 128.5
C35 H35a N2 . 0.99 2.692 3.297(3) 119.7
C26 H26 Cl1 2_676 0.95 2.950 3.824(2) 153.6
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 N1 C3 N2 . . . . 68.0(2) ?
C1 N1 C5 N3 . . . . -67.8(2) ?
C1 P1 C2 N2 . . . . -49.64(17) ?
C1 P1 C6 N3 . . . . 49.67(16) ?
Co1 S1 C7 C8 . . . . -0.88(16) ?
Co1 S1 C7 C9 . . . . 177.96(12) ?
Co1 P1 C2 N2 . . . . -177.43(12) ?
Co1 P1 C6 N3 . . . . 177.50(11) ?
Co1 S2 C8 C7 . . . . 0.23(16) ?
Co1 S2 C8 C15 . . . . 176.41(12) ?
Co1 S3 C21 C22 . . . . 6.17(16) ?
Co1 S3 C21 C29 . . . . -176.88(12) ?
Co1 S4 C22 C21 . . . . -6.88(16) ?
Co1 S4 C22 C23 . . . . 171.84(12) ?
N1 C1 P1 Co1 . . . . 179.98(12) ?
N1 C1 P1 C2 . . . . 50.42(17) ?
N1 C1 P1 C6 . . . . -49.96(16) ?
S1 C7 C9 C10 . . . . 41.3(2) ?
S1 C7 C9 C14 . . . . -136.15(16) ?
P1 C1 N1 C3 . . . . -60.4(2) ?
P1 C1 N1 C5 . . . . 60.7(2) ?
P1 C2 N2 C3 . . . . 60.2(2) ?
P1 C2 N2 C4 . . . . -61.8(2) ?
C2 P1 C6 N3 . . . . -51.58(16) ?
C2 N2 C3 N1 . . . . -68.7(2) ?
C2 N2 C4 N3 . . . . 68.5(2) ?
S2 C8 C7 S1 . . . . 0.4(2) ?
S2 C8 C7 C9 . . . . -178.29(14) ?
S2 C8 C15 C20 . . . . 60.8(2) ?
S2 C8 C15 C16 . . . . -119.02(17) ?
C3 N1 C5 N3 . . . . 54.4(2) ?
C3 N2 C4 N3 . . . . -55.3(2) ?
S3 C21 C22 S4 . . . . 0.4(2) ?
S3 C21 C22 C23 . . . . -178.16(14) ?
S3 C21 C29 C30 . . . . 74.4(2) ?
S3 C21 C29 C34 . . . . -104.22(18) ?
C4 N2 C3 N1 . . . . 55.1(2) ?
C4 N3 C5 N1 . . . . -54.5(2) ?
C4 N3 C6 P1 . . . . 60.85(19) ?
S4 C22 C23 C24 . . . . 48.6(2) ?
S4 C22 C23 C28 . . . . -127.87(17) ?
C20 C19 C18 C17 . . . . -0.6(3) ?
C20 C15 C16 C17 . . . . 0.5(3) ?
C21 C22 C23 C24 . . . . -132.7(2) ?
C21 C22 C23 C28 . . . . 50.8(3) ?
C21 C29 C30 C31 . . . . -179.60(18) ?
C21 C29 C34 C33 . . . . 178.76(19) ?
C22 C21 C29 C30 . . . . -108.8(2) ?
C22 C21 C29 C34 . . . . 72.5(2) ?
C22 C23 C24 C25 . . . . -177.3(2) ?
C22 C23 C28 C27 . . . . 176.84(19) ?
C23 C24 C25 C26 . . . . 0.5(4) ?
C24 C23 C28 C27 . . . . 0.3(3) ?
C24 C25 C26 C27 . . . . 0.2(4) ?
C25 C26 C27 C28 . . . . -0.6(3) ?
C26 C27 C28 C23 . . . . 0.4(3) ?
C28 C23 C24 C25 . . . . -0.7(3) ?
C29 C21 C22 S4 . . . . -176.22(14) ?
C29 C21 C22 C23 . . . . 5.2(3) ?
C29 C30 C31 C32 . . . . 1.4(3) ?
C30 C29 C34 C33 . . . . 0.1(3) ?
C30 C31 C32 C33 . . . . -1.1(3) ?
C31 C32 C33 C34 . . . . 0.2(3) ?
C32 C33 C34 C29 . . . . 0.3(3) ?
C34 C29 C30 C31 . . . . -0.9(3) ?
C5 N1 C3 N2 . . . . -54.7(2) ?
C5 N3 C4 N2 . . . . 55.1(2) ?
C5 N3 C6 P1 . . . . -59.98(19) ?
C8 C7 C9 C10 . . . . -140.0(2) ?
C8 C7 C9 C14 . . . . 42.6(3) ?
C8 C15 C16 C17 . . . . -179.60(18) ?
C7 C8 C15 C20 . . . . -123.2(2) ?
C7 C8 C15 C16 . . . . 57.0(3) ?
C7 C9 C10 C11 . . . . -177.73(18) ?
C7 C9 C14 C13 . . . . 177.89(18) ?
C6 P1 C2 N2 . . . . 51.23(17) ?
C6 N3 C4 N2 . . . . -67.4(2) ?
C6 N3 C5 N1 . . . . 67.6(2) ?
C9 C10 C11 C12 . . . . -0.2(3) ?
C9 C14 C13 C12 . . . . -0.1(3) ?
C19 C20 C15 C8 . . . . 178.12(18) ?
C19 C20 C15 C16 . . . . -2.0(3) ?
C10 C9 C14 C13 . . . . 0.4(3) ?
C10 C11 C12 C13 . . . . 0.5(3) ?
C11 C12 C13 C14 . . . . -0.3(3) ?
C14 C9 C10 C11 . . . . -0.2(3) ?
C15 C20 C19 C18 . . . . 2.1(3) ?
C15 C8 C7 S1 . . . . -175.40(14) ?
C15 C8 C7 C9 . . . . 5.9(3) ?
C15 C16 C17 C18 . . . . 0.9(3) ?
C16 C17 C18 C19 . . . . -0.9(3) ?

_cod_database_fobs_code 2243376
