#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:12:08 +0100 (dom 24 de nov de 2019) $
#$Revision: 237758 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/86/4088674.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_4088674
loop_
_publ_author_name
'Carpenter, Alex E.'
'Rheingold, Arnold L.'
'Figueroa, Joshua S.'
_publ_section_title
;
 A Well-Defined Isocyano Analogue of HCo(CO)4. 1: Synthesis,
 Decomposition, and Catalytic 1,1-Hydrogenation of Isocyanides
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2309
_journal_paper_doi               10.1021/acs.organomet.6b00297
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C78 H85 Co N3 P, C2 H3 N'
_chemical_formula_sum            'C80 H88 Co N4 P'
_chemical_formula_weight         1195.44
_chemical_melting_point          ?
_chemical_name_common            CoH(PMe3)(CNArMes2)3
_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
_audit_creation_date             2014-08-21
_audit_creation_method
; 
Olex2 1.2-beta 
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862) 
;
_cell_angle_alpha                98.851(5)
_cell_angle_beta                 91.101(5)
_cell_angle_gamma                110.393(4)
_cell_formula_units_Z            2
_cell_length_a                   13.363(2)
_cell_length_b                   15.442(2)
_cell_length_c                   17.940(3)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.019
_cell_measurement_theta_min      2.498
_cell_volume                     3418.0(9)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    XS
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.0
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            73916
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.210
_diffrn_reflns_theta_min         1.631
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0803 before and 0.0358 after correction. 
The Ratio of minimum to maximum transmission is 0.9126. 
The λ/2 correction factor is 0.0015. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         19102
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0376
_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)+(0.0469P)²+1.7588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15771
_reflns_number_total             19102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00297_si_002.cif
_cod_data_source_block           jfig636_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3417.8(9)
_cod_database_code               4088674
_shelxl_version_number           2014-3
_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_max   0.969
_shelx_estimated_absorpt_t_min   0.910
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups 
2. Restrained distances 
 C1S-C2SB 
 1.5 with sigma of 0.02 
 N1S-C2SA 
 1.35 with sigma of 0.02 
3. Rigid bond restraints 
 C2SA, N1S 
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 
4. Uiso/Uaniso restraints and constraints 
Uanis(N1S) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2 
5. Others 
 Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C2SA)=1-FVAR(1) 
 Sof(H1SD)=Sof(H1SE)=Sof(H1SF)=Sof(C2SB)=FVAR(1) 
6.a Aromatic/amide H refined with riding coordinates: 
 C9(H9), C10(H10), C11(H11), C16(H16), C20(H20), C26(H26), C29(H29), C34(H34), 
 C35(H35), C36(H36), C41(H41), C44(H44), C50(H50), C53(H53), C58(H58), C59(H59), 
  C60(H60), C65(H65), C68(H68), C74(H74), C77(H77) 
6.b Idealised Me refined with everything fixed: 
 C1S(H1SA,H1SB,H1SC), C1S(H1SD,H1SE,H1SF) 
6.c Idealised Me refined as rotating group: 
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C15(H15A,H15B,H15C), 
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C28(H28A,H28B, 
 H28C), C31(H31A,H31B,H31C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C46(H46A, 
 H46B,H46C), C49(H49A,H49B,H49C), C52(H52A,H52B,H52C), C55(H55A,H55B,H55C), 
 C64(H64A,H64B,H64C), C67(H67A,H67B,H67C), C70(H70A,H70B,H70C), C73(H73A,H73B, 
 H73C), C76(H76A,H76B,H76C), C79(H79A,H79B,H79C) 
;
_olex2_submission_special_instructions 'No special instructions were received'
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
H H 0.8608(15) 0.7692(14) 0.2605(11) 0.039(5) Uiso 1 1 d . . . . .
C1 C 0.80362(10) 0.62073(9) 0.27103(7) 0.0169(2) Uani 1 1 d . . . . .
C2 C 0.70032(10) 0.76817(9) 0.28941(7) 0.0172(2) Uani 1 1 d . . . . .
C3 C 0.80585(10) 0.73290(9) 0.13938(7) 0.0185(2) Uani 1 1 d . . . . .
C4 C 0.57423(13) 0.47653(10) 0.20378(9) 0.0301(3) Uani 1 1 d . . . . .
H4A H 0.6293 0.4492 0.1919 0.045 Uiso 1 1 calc GR . . . .
H4B H 0.5055 0.4345 0.1775 0.045 Uiso 1 1 calc GR . . . .
H4C H 0.5676 0.4849 0.2585 0.045 Uiso 1 1 calc GR . . . .
C5 C 0.48891(12) 0.61465(12) 0.17871(11) 0.0358(4) Uani 1 1 d . . . . .
H5A H 0.4742 0.6264 0.2319 0.054 Uiso 1 1 calc GR . . . .
H5B H 0.4295 0.5609 0.1514 0.054 Uiso 1 1 calc GR . . . .
H5C H 0.4967 0.6702 0.1559 0.054 Uiso 1 1 calc GR . . . .
C6 C 0.61325(14) 0.55469(12) 0.07139(9) 0.0362(4) Uani 1 1 d . . . . .
H6A H 0.6178 0.6075 0.0459 0.054 Uiso 1 1 calc GR . . . .
H6B H 0.5474 0.5017 0.0524 0.054 Uiso 1 1 calc GR . . . .
H6C H 0.6753 0.5361 0.0612 0.054 Uiso 1 1 calc GR . . . .
C7 C 0.89719(10) 0.53213(9) 0.33488(6) 0.0158(2) Uani 1 1 d . . . . .
C8 C 1.00395(10) 0.58972(9) 0.35559(7) 0.0162(2) Uani 1 1 d . . . . .
C9 C 1.06928(10) 0.55387(9) 0.39266(7) 0.0202(2) Uani 1 1 d . . . . .
H9 H 1.1415 0.5925 0.4082 0.024 Uiso 1 1 calc R . . . .
C10 C 1.03094(11) 0.46277(10) 0.40740(8) 0.0230(3) Uani 1 1 d . . . . .
H10 H 1.0767 0.4393 0.4325 0.028 Uiso 1 1 calc R . . . .
C11 C 0.92568(11) 0.40649(9) 0.38535(7) 0.0209(2) Uani 1 1 d . . . . .
H11 H 0.8998 0.3441 0.3953 0.025 Uiso 1 1 calc R . . . .
C12 C 0.85689(10) 0.43950(9) 0.34887(7) 0.0169(2) Uani 1 1 d . . . . .
C13 C 0.74351(10) 0.37810(9) 0.32634(7) 0.0181(2) Uani 1 1 d . . . . .
C14 C 0.66647(11) 0.37079(9) 0.37923(7) 0.0206(2) Uani 1 1 d . . . . .
C15 C 0.69704(12) 0.42537(12) 0.45818(8) 0.0291(3) Uani 1 1 d . . . . .
H15A H 0.7401 0.3990 0.4859 0.044 Uiso 1 1 calc GR . . . .
H15B H 0.6321 0.4217 0.4841 0.044 Uiso 1 1 calc GR . . . .
H15C H 0.7388 0.4911 0.4561 0.044 Uiso 1 1 calc GR . . . .
C16 C 0.56134(11) 0.31114(10) 0.35816(8) 0.0247(3) Uani 1 1 d . . . . .
H16 H 0.5090 0.3067 0.3939 0.030 Uiso 1 1 calc R . . . .
C17 C 0.53118(11) 0.25807(10) 0.28622(9) 0.0266(3) Uani 1 1 d . . . . .
C18 C 0.41703(13) 0.19303(13) 0.26458(11) 0.0402(4) Uani 1 1 d . . . . .
H18A H 0.3802 0.1796 0.3105 0.060 Uiso 1 1 calc GR . . . .
H18B H 0.4165 0.1344 0.2343 0.060 Uiso 1 1 calc GR . . . .
H18C H 0.3802 0.2229 0.2349 0.060 Uiso 1 1 calc GR . . . .
C20 C 0.60882(12) 0.26653(10) 0.23461(8) 0.0261(3) Uani 1 1 d . . . . .
H20 H 0.5892 0.2306 0.1851 0.031 Uiso 1 1 calc R . . . .
C21 C 0.71448(11) 0.32608(10) 0.25334(7) 0.0222(3) Uani 1 1 d . . . . .
C22 C 0.79591(13) 0.33552(12) 0.19538(8) 0.0333(3) Uani 1 1 d . . . . .
H22A H 0.8262 0.4011 0.1883 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.7613 0.2958 0.1472 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.8532 0.3159 0.2129 0.050 Uiso 1 1 calc GR . . . .
C23 C 1.04834(9) 0.68630(9) 0.33705(7) 0.0162(2) Uani 1 1 d . . . . .
C24 C 1.07052(11) 0.76453(9) 0.39402(7) 0.0203(2) Uani 1 1 d . . . . .
C25 C 1.04249(16) 0.75391(11) 0.47372(8) 0.0368(4) Uani 1 1 d . . . . .
H25A H 0.9674 0.7131 0.4732 0.055 Uiso 1 1 calc GR . . . .
H25B H 1.0531 0.8156 0.5035 0.055 Uiso 1 1 calc GR . . . .
H25C H 1.0886 0.7260 0.4964 0.055 Uiso 1 1 calc GR . . . .
C26 C 1.11850(11) 0.85373(9) 0.37599(8) 0.0231(3) Uani 1 1 d . . . . .
H26 H 1.1338 0.9069 0.4148 0.028 Uiso 1 1 calc R . . . .
C27 C 1.14463(11) 0.86723(9) 0.30312(8) 0.0243(3) Uani 1 1 d . . . . .
C28 C 1.19675(15) 0.96428(11) 0.28477(11) 0.0381(4) Uani 1 1 d . . . . .
H28A H 1.2508 0.9638 0.2487 0.057 Uiso 1 1 calc GR . . . .
H28B H 1.2310 1.0083 0.3312 0.057 Uiso 1 1 calc GR . . . .
H28C H 1.1423 0.9838 0.2624 0.057 Uiso 1 1 calc GR . . . .
C29 C 1.11968(11) 0.78889(10) 0.24711(8) 0.0244(3) Uani 1 1 d . . . . .
H29 H 1.1361 0.7970 0.1968 0.029 Uiso 1 1 calc R . . . .
C30 C 1.07126(10) 0.69862(9) 0.26257(7) 0.0202(2) Uani 1 1 d . . . . .
C31 C 1.04418(14) 0.61640(10) 0.19911(8) 0.0314(3) Uani 1 1 d . . . . .
H31A H 1.0554 0.5638 0.2177 0.047 Uiso 1 1 calc GR . . . .
H31B H 1.0904 0.6339 0.1580 0.047 Uiso 1 1 calc GR . . . .
H31C H 0.9691 0.5979 0.1802 0.047 Uiso 1 1 calc GR . . . .
C32 C 0.63665(10) 0.85698(9) 0.39837(7) 0.0181(2) Uani 1 1 d . . . . .
C33 C 0.69095(10) 0.95257(9) 0.42623(7) 0.0194(2) Uani 1 1 d . . . . .
C34 C 0.65729(11) 0.99266(10) 0.49139(8) 0.0241(3) Uani 1 1 d . . . . .
H34 H 0.6925 1.0575 0.5107 0.029 Uiso 1 1 calc R . . . .
C35 C 0.57370(12) 0.94003(11) 0.52864(8) 0.0267(3) Uani 1 1 d . . . . .
H35 H 0.5526 0.9685 0.5734 0.032 Uiso 1 1 calc R . . . .
C36 C 0.52101(12) 0.84578(11) 0.50044(8) 0.0256(3) Uani 1 1 d . . . . .
H36 H 0.4634 0.8100 0.5259 0.031 Uiso 1 1 calc R . . . .
C37 C 0.55113(10) 0.80246(9) 0.43525(8) 0.0209(2) Uani 1 1 d . . . . .
C38 C 0.49391(11) 0.70116(10) 0.40647(8) 0.0220(3) Uani 1 1 d . . . . .
C39 C 0.39072(11) 0.67116(11) 0.37025(9) 0.0276(3) Uani 1 1 d . . . . .
C40 C 0.33661(13) 0.74043(13) 0.36107(11) 0.0393(4) Uani 1 1 d . . . . .
H40A H 0.3037 0.7538 0.4077 0.059 Uiso 1 1 calc GR . . . .
H40B H 0.2812 0.7138 0.3189 0.059 Uiso 1 1 calc GR . . . .
H40C H 0.3898 0.7987 0.3506 0.059 Uiso 1 1 calc GR . . . .
C41 C 0.33798(12) 0.57599(12) 0.34388(9) 0.0315(3) Uani 1 1 d . . . . .
H41 H 0.2686 0.5556 0.3184 0.038 Uiso 1 1 calc R . . . .
C42 C 0.38346(13) 0.51001(11) 0.35360(9) 0.0319(3) Uani 1 1 d . . . . .
C43 C 0.32481(16) 0.40706(13) 0.32464(13) 0.0473(5) Uani 1 1 d . . . . .
H43A H 0.3649 0.3846 0.2859 0.071 Uiso 1 1 calc GR . . . .
H43B H 0.2534 0.3976 0.3026 0.071 Uiso 1 1 calc GR . . . .
H43C H 0.3181 0.3721 0.3666 0.071 Uiso 1 1 calc GR . . . .
C44 C 0.48501(12) 0.54090(10) 0.39056(9) 0.0298(3) Uani 1 1 d . . . . .
H44 H 0.5166 0.4962 0.3982 0.036 Uiso 1 1 calc R . . . .
C45 C 0.54176(11) 0.63551(10) 0.41663(8) 0.0238(3) Uani 1 1 d . . . . .
C46 C 0.65226(12) 0.66518(11) 0.45507(9) 0.0298(3) Uani 1 1 d . . . . .
H46A H 0.7054 0.6800 0.4176 0.045 Uiso 1 1 calc GR . . . .
H46B H 0.6586 0.6141 0.4789 0.045 Uiso 1 1 calc GR . . . .
H46C H 0.6649 0.7208 0.4938 0.045 Uiso 1 1 calc GR . . . .
C47 C 0.78579(11) 1.01040(9) 0.39099(7) 0.0217(2) Uani 1 1 d . . . . .
C48 C 0.88206(11) 0.99313(10) 0.39650(8) 0.0248(3) Uani 1 1 d . . . . .
C49 C 0.88998(12) 0.91338(11) 0.43250(9) 0.0296(3) Uani 1 1 d . . . . .
H49A H 0.8399 0.9015 0.4721 0.044 Uiso 1 1 calc GR . . . .
H49B H 0.9632 0.9300 0.4548 0.044 Uiso 1 1 calc GR . . . .
H49C H 0.8721 0.8568 0.3939 0.044 Uiso 1 1 calc GR . . . .
C50 C 0.97301(12) 1.05305(12) 0.36977(8) 0.0316(3) Uani 1 1 d . . . . .
H50 H 1.0383 1.0419 0.3738 0.038 Uiso 1 1 calc R . . . .
C51 C 0.97098(14) 1.12829(12) 0.33761(8) 0.0352(4) Uani 1 1 d . . . . .
C52 C 1.07239(16) 1.19617(15) 0.31417(11) 0.0532(6) Uani 1 1 d . . . . .
H52A H 1.1162 1.2368 0.3593 0.080 Uiso 1 1 calc GR . . . .
H52B H 1.0541 1.2347 0.2815 0.080 Uiso 1 1 calc GR . . . .
H52C H 1.1127 1.1612 0.2865 0.080 Uiso 1 1 calc GR . . . .
C53 C 0.87471(14) 1.14264(10) 0.33039(8) 0.0331(3) Uani 1 1 d . . . . .
H53 H 0.8721 1.1927 0.3065 0.040 Uiso 1 1 calc R . . . .
C54 C 0.78140(13) 1.08545(10) 0.35733(8) 0.0269(3) Uani 1 1 d . . . . .
C55 C 0.67995(15) 1.10676(12) 0.35095(10) 0.0378(4) Uani 1 1 d . . . . .
H55A H 0.6181 1.0479 0.3413 0.057 Uiso 1 1 calc GR . . . .
H55B H 0.6824 1.1413 0.3091 0.057 Uiso 1 1 calc GR . . . .
H55C H 0.6734 1.1449 0.3983 0.057 Uiso 1 1 calc GR . . . .
C56 C 0.84406(11) 0.79521(9) 0.01693(7) 0.0213(2) Uani 1 1 d . . . . .
C57 C 0.92061(12) 0.78940(9) -0.03384(7) 0.0232(3) Uani 1 1 d . . . . .
C58 C 0.92676(14) 0.83218(11) -0.09779(8) 0.0312(3) Uani 1 1 d . . . . .
H58 H 0.9792 0.8300 -0.1323 0.037 Uiso 1 1 calc R . . . .
C59 C 0.85722(15) 0.87769(11) -0.11132(8) 0.0339(3) Uani 1 1 d . . . . .
H59 H 0.8622 0.9064 -0.1550 0.041 Uiso 1 1 calc R . . . .
C60 C 0.78054(14) 0.88143(10) -0.06147(8) 0.0289(3) Uani 1 1 d . . . . .
H60 H 0.7322 0.9117 -0.0718 0.035 Uiso 1 1 calc R . . . .
C61 C 0.77308(12) 0.84136(9) 0.00401(7) 0.0227(3) Uani 1 1 d . . . . .
C62 C 0.69058(12) 0.84844(10) 0.05689(8) 0.0245(3) Uani 1 1 d . . . . .
C63 C 0.58182(13) 0.80155(11) 0.03296(9) 0.0302(3) Uani 1 1 d . . . . .
C64 C 0.54656(14) 0.73954(13) -0.04320(10) 0.0381(4) Uani 1 1 d . . . . .
H64A H 0.5545 0.7785 -0.0825 0.057 Uiso 1 1 calc GR . . . .
H64B H 0.4713 0.6991 -0.0439 0.057 Uiso 1 1 calc GR . . . .
H64C H 0.5909 0.7007 -0.0527 0.057 Uiso 1 1 calc GR . . . .
C65 C 0.50515(14) 0.81193(13) 0.08141(11) 0.0390(4) Uani 1 1 d . . . . .
H65 H 0.4315 0.7807 0.0650 0.047 Uiso 1 1 calc R . . . .
C66 C 0.53310(16) 0.86643(14) 0.15278(10) 0.0425(4) Uani 1 1 d . . . . .
C67 C 0.4478(2) 0.8754(2) 0.20426(15) 0.0696(8) Uani 1 1 d . . . . .
H67A H 0.4791 0.8969 0.2566 0.104 Uiso 1 1 calc GR . . . .
H67B H 0.3901 0.8142 0.2004 0.104 Uiso 1 1 calc GR . . . .
H67C H 0.4187 0.9208 0.1891 0.104 Uiso 1 1 calc GR . . . .
C68 C 0.64064(16) 0.91126(12) 0.17553(9) 0.0375(4) Uani 1 1 d . . . . .
H68 H 0.6608 0.9482 0.2246 0.045 Uiso 1 1 calc R . . . .
C69 C 0.72091(13) 0.90414(11) 0.12870(8) 0.0288(3) Uani 1 1 d . . . . .
C70 C 0.83570(15) 0.95672(11) 0.15664(9) 0.0358(4) Uani 1 1 d . . . . .
H70A H 0.8607 0.9196 0.1870 0.054 Uiso 1 1 calc GR . . . .
H70B H 0.8423 1.0167 0.1878 0.054 Uiso 1 1 calc GR . . . .
H70C H 0.8793 0.9683 0.1134 0.054 Uiso 1 1 calc GR . . . .
C71 C 0.99334(11) 0.73741(10) -0.02238(7) 0.0226(3) Uani 1 1 d . . . . .
C72 C 0.96720(12) 0.64550(10) -0.06037(8) 0.0255(3) Uani 1 1 d . . . . .
C73 C 0.86580(15) 0.59845(12) -0.11128(10) 0.0382(4) Uani 1 1 d . . . . .
H73A H 0.8045 0.6012 -0.0831 0.057 Uiso 1 1 calc GR . . . .
H73B H 0.8571 0.5328 -0.1292 0.057 Uiso 1 1 calc GR . . . .
H73C H 0.8697 0.6307 -0.1547 0.057 Uiso 1 1 calc GR . . . .
C74 C 1.03753(13) 0.59851(11) -0.05105(8) 0.0283(3) Uani 1 1 d . . . . .
H74 H 1.0194 0.5355 -0.0760 0.034 Uiso 1 1 calc R . . . .
C75 C 1.13319(12) 0.64114(11) -0.00644(8) 0.0292(3) Uani 1 1 d . . . . .
C76 C 1.21016(14) 0.58996(14) -0.00105(11) 0.0410(4) Uani 1 1 d . . . . .
H76A H 1.1706 0.5222 -0.0116 0.061 Uiso 1 1 calc GR . . . .
H76B H 1.2463 0.6076 0.0500 0.061 Uiso 1 1 calc GR . . . .
H76C H 1.2635 0.6069 -0.0381 0.061 Uiso 1 1 calc GR . . . .
C77 C 1.15720(13) 0.73211(11) 0.03070(9) 0.0305(3) Uani 1 1 d . . . . .
H77 H 1.2223 0.7620 0.0618 0.037 Uiso 1 1 calc R . . . .
C78 C 1.08849(13) 0.78096(10) 0.02378(8) 0.0286(3) Uani 1 1 d . . . . .
C79 C 1.11595(18) 0.88002(12) 0.06484(11) 0.0478(5) Uani 1 1 d . . . . .
H79A H 1.1138 0.9207 0.0284 0.072 Uiso 1 1 calc GR . . . .
H79B H 1.1880 0.9020 0.0905 0.072 Uiso 1 1 calc GR . . . .
H79C H 1.0640 0.8818 0.1023 0.072 Uiso 1 1 calc GR . . . .
N1 N 0.83036(8) 0.56766(8) 0.30029(6) 0.0190(2) Uani 1 1 d . . . . .
N2 N 0.66828(9) 0.81502(8) 0.33371(6) 0.0187(2) Uani 1 1 d . . . . .
N3 N 0.83814(9) 0.75240(8) 0.08062(6) 0.0214(2) Uani 1 1 d . . . . .
P1 P 0.61177(3) 0.58957(2) 0.17297(2) 0.02019(7) Uani 1 1 d . . . . .
Co1 Co 0.75868(2) 0.69857(2) 0.22703(2) 0.01545(4) Uani 1 1 d . . . . .
C1S C 0.6517(2) 1.08348(17) 0.06567(18) 0.0709(7) Uani 1 1 d D . . . .
H1SA H 0.6544 1.0738 0.0106 0.106 Uiso 0.7032 1 calc . . P A 1
H1SB H 0.6831 1.0432 0.0871 0.106 Uiso 0.7032 1 calc . . P A 1
H1SC H 0.6923 1.1493 0.0869 0.106 Uiso 0.7032 1 calc . . P A 1
H1SD H 0.6917 1.1503 0.0667 0.106 Uiso 0.2968 1 calc . . P A 2
H1SE H 0.6960 1.0563 0.0914 0.106 Uiso 0.2968 1 calc . . P A 2
H1SF H 0.5861 1.0760 0.0916 0.106 Uiso 0.2968 1 calc . . P A 2
C2SA C 0.5371(3) 1.05920(19) 0.08476(16) 0.0472(9) Uani 0.703(6) 1 d D U P A 1
C2SB C 0.6207(6) 1.0298(4) -0.0221(5) 0.055(2) Uani 0.297(6) 1 d D . P A 2
N1S N 0.4381(3) 1.0362(2) 0.09375(14) 0.0895(9) Uani 1 1 d D U . . .
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'
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'
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
N1 C1 Co1 178.10(11) .
N2 C2 Co1 175.32(11) .
N3 C3 Co1 177.29(11) .
H4A C4 H4B 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
P1 C4 H4A 109.5 .
P1 C4 H4B 109.5 .
P1 C4 H4C 109.5 .
H5A C5 H5B 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
P1 C5 H5A 109.5 .
P1 C5 H5B 109.5 .
P1 C5 H5C 109.5 .
H6A C6 H6B 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
P1 C6 H6A 109.5 .
P1 C6 H6B 109.5 .
P1 C6 H6C 109.5 .
C8 C7 C12 121.39(10) .
N1 C7 C8 118.95(11) .
N1 C7 C12 119.66(11) .
C7 C8 C23 121.41(10) .
C9 C8 C7 118.22(11) .
C9 C8 C23 120.36(11) .
C8 C9 H9 119.3 .
C10 C9 C8 121.31(12) .
C10 C9 H9 119.3 .
C9 C10 H10 120.2 .
C11 C10 C9 119.56(11) .
C11 C10 H10 120.2 .
C10 C11 H11 119.4 .
C10 C11 C12 121.26(12) .
C12 C11 H11 119.4 .
C7 C12 C13 121.34(10) .
C11 C12 C7 118.25(11) .
C11 C12 C13 120.41(11) .
C14 C13 C12 119.75(12) .
C21 C13 C12 120.16(11) .
C21 C13 C14 120.07(12) .
C13 C14 C15 120.54(12) .
C16 C14 C13 119.24(13) .
C16 C14 C15 120.21(12) .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15B 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C14 C16 H16 119.2 .
C17 C16 C14 121.56(13) .
C17 C16 H16 119.2 .
C16 C17 C18 120.85(14) .
C16 C17 C20 118.25(13) .
C20 C17 C18 120.91(15) .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18B 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C17 C20 H20 119.1 .
C17 C20 C21 121.86(14) .
C21 C20 H20 119.1 .
C13 C21 C22 120.51(12) .
C20 C21 C13 119.01(13) .
C20 C21 C22 120.47(13) .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22B 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C24 C23 C8 120.28(11) .
C24 C23 C30 119.78(11) .
C30 C23 C8 119.91(11) .
C23 C24 C25 121.13(12) .
C26 C24 C23 119.01(12) .
C26 C24 C25 119.85(12) .
C24 C25 H25A 109.5 .
C24 C25 H25B 109.5 .
C24 C25 H25C 109.5 .
H25A C25 H25B 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C24 C26 H26 119.0 .
C27 C26 C24 122.02(13) .
C27 C26 H26 119.0 .
C26 C27 C28 121.24(14) .
C29 C27 C26 118.07(12) .
C29 C27 C28 120.68(13) .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28B 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C27 C29 H29 119.1 .
C27 C29 C30 121.77(13) .
C30 C29 H29 119.1 .
C23 C30 C31 121.38(12) .
C29 C30 C23 119.30(12) .
C29 C30 C31 119.32(12) .
C30 C31 H31A 109.5 .
C30 C31 H31B 109.5 .
C30 C31 H31C 109.5 .
H31A C31 H31B 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C33 C32 C37 121.24(11) .
N2 C32 C33 119.50(11) .
N2 C32 C37 119.26(12) .
C32 C33 C47 122.27(11) .
C34 C33 C32 118.11(12) .
C34 C33 C47 119.54(12) .
C33 C34 H34 119.3 .
C35 C34 C33 121.45(13) .
C35 C34 H34 119.3 .
C34 C35 H35 120.1 .
C36 C35 C34 119.70(13) .
C36 C35 H35 120.1 .
C35 C36 H36 119.5 .
C35 C36 C37 121.09(13) .
C37 C36 H36 119.5 .
C32 C37 C38 121.54(12) .
C36 C37 C32 118.39(13) .
C36 C37 C38 120.07(12) .
C39 C38 C37 119.46(12) .
C39 C38 C45 120.17(13) .
C45 C38 C37 120.36(12) .
C38 C39 C40 120.89(14) .
C41 C39 C38 118.77(13) .
C41 C39 C40 120.33(14) .
C39 C40 H40A 109.5 .
C39 C40 H40B 109.5 .
C39 C40 H40C 109.5 .
H40A C40 H40B 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C39 C41 H41 119.0 .
C42 C41 C39 122.01(15) .
C42 C41 H41 119.0 .
C41 C42 C43 121.17(16) .
C41 C42 C44 118.38(15) .
C44 C42 C43 120.45(16) .
C42 C43 H43A 109.5 .
C42 C43 H43B 109.5 .
C42 C43 H43C 109.5 .
H43A C43 H43B 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C42 C44 H44 119.1 .
C42 C44 C45 121.72(14) .
C45 C44 H44 119.1 .
C38 C45 C46 121.59(13) .
C44 C45 C38 118.94(14) .
C44 C45 C46 119.48(13) .
C45 C46 H46A 109.5 .
C45 C46 H46B 109.5 .
C45 C46 H46C 109.5 .
H46A C46 H46B 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
C48 C47 C33 119.16(12) .
C54 C47 C33 120.39(12) .
C54 C47 C48 120.30(13) .
C47 C48 C49 121.83(13) .
C50 C48 C47 118.80(14) .
C50 C48 C49 119.35(13) .
C48 C49 H49A 109.5 .
C48 C49 H49B 109.5 .
C48 C49 H49C 109.5 .
H49A C49 H49B 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C48 C50 H50 119.1 .
C51 C50 C48 121.88(15) .
C51 C50 H50 119.1 .
C50 C51 C52 120.78(18) .
C50 C51 C53 118.63(14) .
C53 C51 C52 120.52(18) .
C51 C52 H52A 109.5 .
C51 C52 H52B 109.5 .
C51 C52 H52C 109.5 .
H52A C52 H52B 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
C51 C53 H53 119.1 .
C51 C53 C54 121.78(15) .
C54 C53 H53 119.1 .
C47 C54 C55 121.89(13) .
C53 C54 C47 118.56(14) .
C53 C54 C55 119.54(14) .
C54 C55 H55A 109.5 .
C54 C55 H55B 109.5 .
C54 C55 H55C 109.5 .
H55A C55 H55B 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
C57 C56 C61 121.32(12) .
N3 C56 C57 118.43(12) .
N3 C56 C61 120.25(12) .
C56 C57 C71 121.81(11) .
C58 C57 C56 118.60(13) .
C58 C57 C71 119.57(13) .
C57 C58 H58 119.7 .
C59 C58 C57 120.70(14) .
C59 C58 H58 119.7 .
C58 C59 H59 119.9 .
C60 C59 C58 120.17(13) .
C60 C59 H59 119.9 .
C59 C60 H60 119.5 .
C59 C60 C61 121.02(14) .
C61 C60 H60 119.5 .
C56 C61 C62 122.53(11) .
C60 C61 C56 118.17(13) .
C60 C61 C62 119.29(12) .
C63 C62 C61 119.32(13) .
C69 C62 C61 120.45(14) .
C69 C62 C63 120.19(14) .
C62 C63 C64 121.52(14) .
C65 C63 C62 118.97(15) .
C65 C63 C64 119.50(16) .
C63 C64 H64A 109.5 .
C63 C64 H64B 109.5 .
C63 C64 H64C 109.5 .
H64A C64 H64B 109.5 .
H64A C64 H64C 109.5 .
H64B C64 H64C 109.5 .
C63 C65 H65 119.0 .
C66 C65 C63 121.94(17) .
C66 C65 H65 119.0 .
C65 C66 C67 120.6(2) .
C68 C66 C65 118.16(15) .
C68 C66 C67 121.3(2) .
C66 C67 H67A 109.5 .
C66 C67 H67B 109.5 .
C66 C67 H67C 109.5 .
H67A C67 H67B 109.5 .
H67A C67 H67C 109.5 .
H67B C67 H67C 109.5 .
C66 C68 H68 118.9 .
C66 C68 C69 122.21(16) .
C69 C68 H68 118.9 .
C62 C69 C70 122.39(14) .
C68 C69 C62 118.52(16) .
C68 C69 C70 119.09(15) .
C69 C70 H70A 109.5 .
C69 C70 H70B 109.5 .
C69 C70 H70C 109.5 .
H70A C70 H70B 109.5 .
H70A C70 H70C 109.5 .
H70B C70 H70C 109.5 .
C72 C71 C57 119.30(13) .
C78 C71 C57 120.49(13) .
C78 C71 C72 120.17(13) .
C71 C72 C73 120.63(13) .
C74 C72 C71 118.81(14) .
C74 C72 C73 120.56(14) .
C72 C73 H73A 109.5 .
C72 C73 H73B 109.5 .
C72 C73 H73C 109.5 .
H73A C73 H73B 109.5 .
H73A C73 H73C 109.5 .
H73B C73 H73C 109.5 .
C72 C74 H74 119.1 .
C75 C74 C72 121.83(14) .
C75 C74 H74 119.1 .
C74 C75 C76 120.37(15) .
C77 C75 C74 118.27(14) .
C77 C75 C76 121.33(16) .
C75 C76 H76A 109.5 .
C75 C76 H76B 109.5 .
C75 C76 H76C 109.5 .
H76A C76 H76B 109.5 .
H76A C76 H76C 109.5 .
H76B C76 H76C 109.5 .
C75 C77 H77 119.2 .
C75 C77 C78 121.68(15) .
C78 C77 H77 119.2 .
C71 C78 C79 119.87(14) .
C77 C78 C71 119.23(14) .
C77 C78 C79 120.91(15) .
C78 C79 H79A 109.5 .
C78 C79 H79B 109.5 .
C78 C79 H79C 109.5 .
H79A C79 H79B 109.5 .
H79A C79 H79C 109.5 .
H79B C79 H79C 109.5 .
C1 N1 C7 158.88(12) .
C2 N2 C32 165.45(12) .
C3 N3 C56 154.81(13) .
C4 P1 C6 100.80(8) .
C4 P1 Co1 116.91(5) .
C5 P1 C4 102.50(8) .
C5 P1 C6 101.87(9) .
C5 P1 Co1 117.58(6) .
C6 P1 Co1 114.68(6) .
C1 Co1 H 84.0(8) .
C1 Co1 C2 114.73(5) .
C1 Co1 C3 121.85(5) .
C1 Co1 P1 94.79(4) .
C2 Co1 H 84.4(8) .
C2 Co1 P1 98.88(4) .
C3 Co1 H 84.5(8) .
C3 Co1 C2 120.47(5) .
C3 Co1 P1 93.64(4) .
P1 Co1 H 176.7(8) .
H1SA C1S H1SB 109.5 .
H1SA C1S H1SC 109.5 .
H1SB C1S H1SC 109.5 .
H1SD C1S H1SE 109.5 .
H1SD C1S H1SF 109.5 .
H1SE C1S H1SF 109.5 .
C2SA C1S H1SA 109.5 .
C2SA C1S H1SB 109.5 .
C2SA C1S H1SC 109.5 .
C2SB C1S H1SD 109.5 .
C2SB C1S H1SE 109.5 .
C2SB C1S H1SF 109.5 .
N1S C2SA C1S 174.2(3) .
N1S C2SB C1S 163.0(5) 2_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.1850(16) .
C1 Co1 1.7902(12) .
C2 N2 1.1790(16) .
C2 Co1 1.8065(13) .
C3 N3 1.1886(17) .
C3 Co1 1.7923(13) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C4 P1 1.8171(15) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C5 P1 1.8147(15) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C6 P1 1.8215(16) .
C7 C8 1.3992(18) .
C7 C12 1.4063(17) .
C7 N1 1.3815(15) .
C8 C9 1.3924(16) .
C8 C23 1.4934(17) .
C9 H9 0.9500 .
C9 C10 1.3888(18) .
C10 H10 0.9500 .
C10 C11 1.382(2) .
C11 H11 0.9500 .
C11 C12 1.3926(16) .
C12 C13 1.4884(18) .
C13 C14 1.4008(18) .
C13 C21 1.3966(18) .
C14 C15 1.501(2) .
C14 C16 1.3912(19) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16 0.9500 .
C16 C17 1.387(2) .
C17 C18 1.509(2) .
C17 C20 1.389(2) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C20 H20 0.9500 .
C20 C21 1.391(2) .
C21 C22 1.505(2) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.3967(18) .
C23 C30 1.4031(17) .
C24 C25 1.5038(19) .
C24 C26 1.3936(18) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26 0.9500 .
C26 C27 1.387(2) .
C27 C28 1.508(2) .
C27 C29 1.384(2) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29 0.9500 .
C29 C30 1.3913(18) .
C30 C31 1.5028(19) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.4027(19) .
C32 C37 1.4080(18) .
C32 N2 1.3865(16) .
C33 C34 1.3941(18) .
C33 C47 1.4897(18) .
C34 H34 0.9500 .
C34 C35 1.385(2) .
C35 H35 0.9500 .
C35 C36 1.384(2) .
C36 H36 0.9500 .
C36 C37 1.3937(19) .
C37 C38 1.484(2) .
C38 C39 1.402(2) .
C38 C45 1.4050(18) .
C39 C40 1.511(2) .
C39 C41 1.390(2) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41 0.9500 .
C41 C42 1.386(2) .
C42 C43 1.508(2) .
C42 C44 1.388(2) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44 0.9500 .
C44 C45 1.390(2) .
C45 C46 1.503(2) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.4064(19) .
C47 C54 1.4043(19) .
C48 C49 1.509(2) .
C48 C50 1.392(2) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50 0.9500 .
C50 C51 1.383(3) .
C51 C52 1.510(2) .
C51 C53 1.386(3) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53 0.9500 .
C53 C54 1.398(2) .
C54 C55 1.509(2) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.3995(19) .
C56 C61 1.4052(19) .
C56 N3 1.3958(16) .
C57 C58 1.3994(18) .
C57 C71 1.4894(19) .
C58 H58 0.9500 .
C58 C59 1.384(2) .
C59 H59 0.9500 .
C59 C60 1.383(2) .
C60 H60 0.9500 .
C60 C61 1.3993(18) .
C61 C62 1.4898(19) .
C62 C63 1.403(2) .
C62 C69 1.400(2) .
C63 C64 1.505(2) .
C63 C65 1.392(2) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65 0.9500 .
C65 C66 1.385(3) .
C66 C67 1.511(3) .
C66 C68 1.381(3) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68 0.9500 .
C68 C69 1.399(2) .
C69 C70 1.497(2) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C72 1.396(2) .
C71 C78 1.395(2) .
C72 C73 1.503(2) .
C72 C74 1.394(2) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74 0.9500 .
C74 C75 1.386(2) .
C75 C76 1.509(2) .
C75 C77 1.382(2) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77 0.9500 .
C77 C78 1.391(2) .
C78 C79 1.506(2) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
P1 Co1 2.1793(5) .
Co1 H 1.46(2) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C1S H1SD 0.9800 .
C1S H1SE 0.9800 .
C1S H1SF 0.9800 .
C1S C2SA 1.505(4) .
C1S C2SB 1.635(9) .
C2SA N1S 1.264(4) .
C2SB N1S 1.519(8) 2_675
N1S C2SB 1.519(8) 2_675
