#------------------------------------------------------------------------------
#$Date: 2019-11-24 11:12:08 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/86/4088675.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_4088675
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         'C93 H91 Co N3 P, C3.5 H4'
_chemical_formula_sum            'C96.5 H95 Co N3 P'
_chemical_formula_weight         1386.65
_chemical_melting_point          ?
_chemical_name_common            CoH(PPh3)(CNArMes2)3
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 94.636(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.971(9)
_cell_length_b                   15.184(5)
_cell_length_c                   43.841(15)
_cell_measurement_reflns_used    2887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.13
_cell_measurement_theta_min      2.422
_cell_volume                     15241(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      100.15
_diffrn_detector_area_resol_mean 8.0
_diffrn_measured_fraction_theta_full 0.689
_diffrn_measured_fraction_theta_max 0.839
_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  0.1063
_diffrn_reflns_av_unetI/netI     0.1805
_diffrn_reflns_Laue_measured_fraction_full 0.689
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            29924
_diffrn_reflns_point_group_measured_fraction_full 0.689
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.547
_diffrn_reflns_theta_min         1.895
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0805 before and 0.0584 after correction. 
The Ratio of minimum to maximum transmission is 0.8178. 
The λ/2 correction factor is 0.0015. 
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         9522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0681P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4938
_reflns_number_total             9522
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00297_si_002.cif
_cod_data_source_block           jfig708_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        15242(9)
_cod_original_formula_sum        'C96.50 H95 Co N3 P'
_cod_database_code               4088675
_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   0.997
_shelx_estimated_absorpt_t_min   0.943
_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 
2. Others 
 Fixed Sof: C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) H2S(0.5) 
3.a Aromatic/amide H refined with riding coordinates: 
 C6(H6), C7(H7), C8(H8), C13(H13), C16(H16), C22(H22), C25(H25), C30(H30), 
 C31(H31), C32(H32), C37(H37), C40(H40), C46(H46), C49(H49), C54(H54), C55(H55), 
  C56(H56), C61(H61), C64(H64), C70(H70), C73(H73), C77(H77), C78(H78), 
 C79(H79), C80(H80), C81(H81), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), 
  C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C2S(H2S), C3S(H3S), C4S(H4S) 
3.b Idealised Me refined as rotating group: 
 C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C21(H21A,H21B, 
 H21C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C39(H39A, 
 H39B,H39C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C48(H48A,H48B,H48C), 
 C51(H51A,H51B,H51C), C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C66(H66A,H66B, 
 H66C), C69(H69A,H69B,H69C), C72(H72A,H72B,H72C), C75(H75A,H75B,H75C), C1S(H1SA, 
 H1SB,H1SC) 
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.22674(3) 0.33282(5) 0.36883(2) 0.0246(3) Uani 1 1 d . . . .
H H 0.212(2) 0.354(3) 0.3338(13) 0.07(2) Uiso 1 1 d . . . .
P1 P 0.23701(7) 0.29447(10) 0.41697(4) 0.0272(5) Uani 1 1 d . . . .
N1 N 0.25423(19) 0.1566(4) 0.34326(11) 0.0240(13) Uani 1 1 d . . . .
N2 N 0.3040(2) 0.4902(3) 0.37613(10) 0.0249(13) Uani 1 1 d . . . .
N3 N 0.1006(2) 0.3834(3) 0.36758(11) 0.0290(13) Uani 1 1 d . . . .
C1 C 0.2447(2) 0.2276(4) 0.35308(13) 0.0209(16) Uani 1 1 d . . . .
C2 C 0.2754(3) 0.4257(4) 0.37312(13) 0.0238(16) Uani 1 1 d . . . .
C3 C 0.1498(3) 0.3626(4) 0.36771(13) 0.0272(16) Uani 1 1 d . . . .
C4 C 0.2709(2) 0.0845(4) 0.32648(13) 0.0230(15) Uani 1 1 d . . . .
C5 C 0.2489(2) 0.0008(4) 0.33312(13) 0.0197(15) Uani 1 1 d . . . .
C6 C 0.2637(2) -0.0693(4) 0.31453(14) 0.0263(16) Uani 1 1 d . . . .
H6 H 0.2480 -0.1262 0.3178 0.032 Uiso 1 1 calc R . . .
C7 C 0.3011(2) -0.0575(4) 0.29120(14) 0.0272(16) Uani 1 1 d . . . .
H7 H 0.3109 -0.1060 0.2789 0.033 Uiso 1 1 calc R . . .
C8 C 0.3233(2) 0.0242(5) 0.28622(13) 0.0276(16) Uani 1 1 d . . . .
H8 H 0.3497 0.0311 0.2708 0.033 Uiso 1 1 calc R . . .
C9 C 0.3086(2) 0.0982(4) 0.30298(13) 0.0227(15) Uani 1 1 d . . . .
C10 C 0.2125(3) -0.0154(4) 0.35913(15) 0.0275(16) Uani 1 1 d . . . .
C11 C 0.1528(3) -0.0343(4) 0.35376(15) 0.0285(16) Uani 1 1 d . . . .
C12 C 0.1239(3) -0.0344(4) 0.32159(15) 0.0380(18) Uani 1 1 d . . . .
H12A H 0.1341 0.0199 0.3111 0.057 Uiso 1 1 calc GR . . .
H12B H 0.0814 -0.0377 0.3223 0.057 Uiso 1 1 calc GR . . .
H12C H 0.1375 -0.0853 0.3104 0.057 Uiso 1 1 calc GR . . .
C13 C 0.1215(3) -0.0554(4) 0.37844(16) 0.0351(17) Uani 1 1 d . . . .
H13 H 0.0812 -0.0687 0.3747 0.042 Uiso 1 1 calc R . . .
C14 C 0.1463(3) -0.0581(4) 0.40828(15) 0.0303(17) Uani 1 1 d . . . .
C15 C 0.1118(3) -0.0824(4) 0.43491(15) 0.0451(19) Uani 1 1 d . . . .
H15A H 0.0749 -0.0498 0.4335 0.068 Uiso 1 1 calc GR . . .
H15B H 0.1344 -0.0675 0.4541 0.068 Uiso 1 1 calc GR . . .
H15C H 0.1037 -0.1458 0.4344 0.068 Uiso 1 1 calc GR . . .
C16 C 0.2057(3) -0.0386(3) 0.41285(15) 0.0305(17) Uani 1 1 d . . . .
H16 H 0.2235 -0.0387 0.4332 0.037 Uiso 1 1 calc R . . .
C17 C 0.2398(3) -0.0192(4) 0.38914(15) 0.0266(16) Uani 1 1 d . . . .
C18 C 0.3040(2) -0.0073(4) 0.39513(14) 0.0339(17) Uani 1 1 d . . . .
H18A H 0.3242 -0.0596 0.3882 0.051 Uiso 1 1 calc GR . . .
H18B H 0.3137 0.0011 0.4171 0.051 Uiso 1 1 calc GR . . .
H18C H 0.3164 0.0445 0.3840 0.051 Uiso 1 1 calc GR . . .
C19 C 0.3336(3) 0.1862(4) 0.29608(13) 0.0252(16) Uani 1 1 d . . . .
C20 C 0.3918(3) 0.2068(4) 0.30514(14) 0.0280(16) Uani 1 1 d . . . .
C21 C 0.4292(3) 0.1457(4) 0.32563(14) 0.0414(18) Uani 1 1 d . . . .
H21A H 0.4085 0.1306 0.3436 0.062 Uiso 1 1 calc GR . . .
H21B H 0.4661 0.1750 0.3322 0.062 Uiso 1 1 calc GR . . .
H21C H 0.4372 0.0919 0.3144 0.062 Uiso 1 1 calc GR . . .
C22 C 0.4154(3) 0.2850(4) 0.29581(14) 0.0315(17) Uani 1 1 d . . . .
H22 H 0.4551 0.2978 0.3019 0.038 Uiso 1 1 calc R . . .
C23 C 0.3828(3) 0.3458(4) 0.27766(13) 0.0301(16) Uani 1 1 d . . . .
C24 C 0.4097(3) 0.4304(4) 0.26678(15) 0.0448(19) Uani 1 1 d . . . .
H24A H 0.4265 0.4638 0.2845 0.067 Uiso 1 1 calc GR . . .
H24B H 0.3796 0.4658 0.2554 0.067 Uiso 1 1 calc GR . . .
H24C H 0.4406 0.4160 0.2534 0.067 Uiso 1 1 calc GR . . .
C25 C 0.3247(3) 0.3252(4) 0.26918(13) 0.0340(17) Uani 1 1 d . . . .
H25 H 0.3017 0.3654 0.2568 0.041 Uiso 1 1 calc R . . .
C26 C 0.2993(3) 0.2471(4) 0.27842(14) 0.0264(16) Uani 1 1 d . . . .
C27 C 0.2358(3) 0.2289(4) 0.26844(14) 0.0414(18) Uani 1 1 d . . . .
H27A H 0.2307 0.1661 0.2638 0.062 Uiso 1 1 calc GR . . .
H27B H 0.2241 0.2636 0.2501 0.062 Uiso 1 1 calc GR . . .
H27C H 0.2115 0.2453 0.2849 0.062 Uiso 1 1 calc GR . . .
C28 C 0.0407(2) 0.3988(4) 0.36138(15) 0.0283(16) Uani 1 1 d . . . .
C29 C 0.0100(3) 0.4432(4) 0.38300(14) 0.0248(16) Uani 1 1 d . . . .
C30 C -0.0489(3) 0.4586(4) 0.37612(14) 0.0262(16) Uani 1 1 d . . . .
H30 H -0.0703 0.4887 0.3906 0.031 Uiso 1 1 calc R . . .
C31 C -0.0776(3) 0.4315(4) 0.34880(15) 0.0314(17) Uani 1 1 d . . . .
H31 H -0.1180 0.4437 0.3444 0.038 Uiso 1 1 calc R . . .
C32 C -0.0468(2) 0.3867(4) 0.32805(14) 0.0269(16) Uani 1 1 d . . . .
H32 H -0.0667 0.3673 0.3094 0.032 Uiso 1 1 calc R . . .
C33 C 0.0126(3) 0.3688(4) 0.33340(14) 0.0239(15) Uani 1 1 d . . . .
C34 C 0.0366(2) 0.4775(4) 0.41270(14) 0.0272(16) Uani 1 1 d . . . .
C35 C 0.0645(3) 0.5593(4) 0.41423(16) 0.0320(17) Uani 1 1 d . . . .
C36 C 0.0755(3) 0.6092(4) 0.38541(14) 0.0436(19) Uani 1 1 d . . . .
H36A H 0.1046 0.5777 0.3744 0.065 Uiso 1 1 calc GR . . .
H36B H 0.0900 0.6683 0.3908 0.065 Uiso 1 1 calc GR . . .
H36C H 0.0390 0.6138 0.3723 0.065 Uiso 1 1 calc GR . . .
C37 C 0.0827(3) 0.5936(4) 0.44256(16) 0.0373(18) Uani 1 1 d . . . .
H37 H 0.1016 0.6493 0.4436 0.045 Uiso 1 1 calc R . . .
C38 C 0.0743(3) 0.5495(5) 0.46978(15) 0.0310(17) Uani 1 1 d . . . .
C39 C 0.0944(3) 0.5899(4) 0.50027(14) 0.051(2) Uani 1 1 d . . . .
H39A H 0.0791 0.5554 0.5168 0.076 Uiso 1 1 calc GR . . .
H39B H 0.0799 0.6505 0.5011 0.076 Uiso 1 1 calc GR . . .
H39C H 0.1372 0.5901 0.5028 0.076 Uiso 1 1 calc GR . . .
C40 C 0.0483(3) 0.4675(5) 0.46801(15) 0.0359(18) Uani 1 1 d . . . .
H40 H 0.0439 0.4354 0.4863 0.043 Uiso 1 1 calc R . . .
C41 C 0.0283(3) 0.4309(4) 0.43974(15) 0.0304(17) Uani 1 1 d . . . .
C42 C -0.0026(3) 0.3426(4) 0.43839(13) 0.0397(18) Uani 1 1 d . . . .
H42A H -0.0439 0.3512 0.4316 0.060 Uiso 1 1 calc GR . . .
H42B H 0.0006 0.3156 0.4588 0.060 Uiso 1 1 calc GR . . .
H42C H 0.0154 0.3040 0.4239 0.060 Uiso 1 1 calc GR . . .
C43 C 0.0436(2) 0.3238(4) 0.30887(14) 0.0271(16) Uani 1 1 d . . . .
C44 C 0.0492(3) 0.2328(5) 0.30888(15) 0.0376(18) Uani 1 1 d . . . .
C45 C 0.0325(3) 0.1775(4) 0.33606(15) 0.059(2) Uani 1 1 d . . . .
H45A H 0.0507 0.2025 0.3551 0.088 Uiso 1 1 calc GR . . .
H45B H 0.0462 0.1169 0.3338 0.088 Uiso 1 1 calc GR . . .
H45C H -0.0100 0.1776 0.3367 0.088 Uiso 1 1 calc GR . . .
C46 C 0.0685(3) 0.1913(4) 0.28309(17) 0.0437(19) Uani 1 1 d . . . .
H46 H 0.0711 0.1289 0.2826 0.052 Uiso 1 1 calc R . . .
C47 C 0.0841(3) 0.2396(5) 0.25815(15) 0.0340(17) Uani 1 1 d . . . .
C48 C 0.1014(3) 0.1927(4) 0.22957(14) 0.0438(19) Uani 1 1 d . . . .
H48A H 0.1218 0.1378 0.2354 0.066 Uiso 1 1 calc GR . . .
H48B H 0.1273 0.2307 0.2187 0.066 Uiso 1 1 calc GR . . .
H48C H 0.0663 0.1793 0.2162 0.066 Uiso 1 1 calc GR . . .
C49 C 0.0823(2) 0.3295(5) 0.25977(14) 0.0328(17) Uani 1 1 d . . . .
H49 H 0.0955 0.3629 0.2434 0.039 Uiso 1 1 calc R . . .
C50 C 0.0616(3) 0.3743(5) 0.28485(15) 0.0324(17) Uani 1 1 d . . . .
C51 C 0.0586(3) 0.4730(4) 0.28518(16) 0.056(2) Uani 1 1 d . . . .
H51A H 0.0179 0.4916 0.2859 0.085 Uiso 1 1 calc GR . . .
H51B H 0.0741 0.4963 0.2666 0.085 Uiso 1 1 calc GR . . .
H51C H 0.0819 0.4955 0.3032 0.085 Uiso 1 1 calc GR . . .
C52 C 0.3371(3) 0.5674(4) 0.37708(14) 0.0266(16) Uani 1 1 d . . . .
C53 C 0.3917(3) 0.5690(4) 0.39473(14) 0.0275(16) Uani 1 1 d . . . .
C54 C 0.4238(3) 0.6463(4) 0.39440(15) 0.0369(18) Uani 1 1 d . . . .
H54 H 0.4606 0.6489 0.4060 0.044 Uiso 1 1 calc R . . .
C55 C 0.4046(3) 0.7193(5) 0.37797(16) 0.0437(19) Uani 1 1 d . . . .
H55 H 0.4278 0.7711 0.3781 0.052 Uiso 1 1 calc R . . .
C56 C 0.3504(3) 0.7160(4) 0.36111(15) 0.0393(18) Uani 1 1 d . . . .
H56 H 0.3368 0.7664 0.3499 0.047 Uiso 1 1 calc R . . .
C57 C 0.3155(3) 0.6401(4) 0.36036(14) 0.0290(17) Uani 1 1 d . . . .
C58 C 0.4164(2) 0.4946(4) 0.41367(15) 0.0262(16) Uani 1 1 d . . . .
C59 C 0.4394(3) 0.4198(4) 0.39966(15) 0.0295(16) Uani 1 1 d . . . .
C60 C 0.4355(3) 0.4106(4) 0.36513(14) 0.0448(19) Uani 1 1 d . . . .
H60A H 0.3964 0.3896 0.3579 0.067 Uiso 1 1 calc GR . . .
H60B H 0.4649 0.3684 0.3593 0.067 Uiso 1 1 calc GR . . .
H60C H 0.4425 0.4680 0.3559 0.067 Uiso 1 1 calc GR . . .
C61 C 0.4668(3) 0.3554(4) 0.41836(16) 0.0346(17) Uani 1 1 d . . . .
H61 H 0.4827 0.3053 0.4091 0.041 Uiso 1 1 calc R . . .
C62 C 0.4717(2) 0.3616(4) 0.44979(16) 0.0318(17) Uani 1 1 d . . . .
C63 C 0.5027(3) 0.2903(4) 0.46918(15) 0.0462(19) Uani 1 1 d . . . .
H63A H 0.4773 0.2385 0.4697 0.069 Uiso 1 1 calc GR . . .
H63B H 0.5117 0.3124 0.4900 0.069 Uiso 1 1 calc GR . . .
H63C H 0.5390 0.2741 0.4603 0.069 Uiso 1 1 calc GR . . .
C64 C 0.4482(3) 0.4349(5) 0.46316(15) 0.0332(17) Uani 1 1 d . . . .
H64 H 0.4506 0.4395 0.4848 0.040 Uiso 1 1 calc R . . .
C65 C 0.4212(3) 0.5018(4) 0.44553(15) 0.0296(16) Uani 1 1 d . . . .
C66 C 0.3980(3) 0.5808(4) 0.46117(14) 0.0416(19) Uani 1 1 d . . . .
H66A H 0.4208 0.6329 0.4565 0.062 Uiso 1 1 calc GR . . .
H66B H 0.4010 0.5710 0.4833 0.062 Uiso 1 1 calc GR . . .
H66C H 0.3570 0.5900 0.4539 0.062 Uiso 1 1 calc GR . . .
C67 C 0.2573(3) 0.6456(4) 0.34270(14) 0.0261(16) Uani 1 1 d . . . .
C68 C 0.2139(3) 0.7002(4) 0.35373(15) 0.0292(16) Uani 1 1 d . . . .
C69 C 0.2226(3) 0.7401(4) 0.38541(14) 0.0396(18) Uani 1 1 d . . . .
H69A H 0.2307 0.6933 0.4005 0.059 Uiso 1 1 calc GR . . .
H69B H 0.1872 0.7719 0.3900 0.059 Uiso 1 1 calc GR . . .
H69C H 0.2557 0.7811 0.3862 0.059 Uiso 1 1 calc GR . . .
C70 C 0.1634(3) 0.7164(4) 0.33531(16) 0.0344(17) Uani 1 1 d . . . .
H70 H 0.1350 0.7546 0.3427 0.041 Uiso 1 1 calc R . . .
C71 C 0.1524(3) 0.6793(4) 0.30656(15) 0.0301(16) Uani 1 1 d . . . .
C72 C 0.0965(3) 0.6991(4) 0.28698(15) 0.0443(19) Uani 1 1 d . . . .
H72A H 0.0637 0.6698 0.2957 0.066 Uiso 1 1 calc GR . . .
H72B H 0.1000 0.6775 0.2661 0.066 Uiso 1 1 calc GR . . .
H72C H 0.0899 0.7629 0.2865 0.066 Uiso 1 1 calc GR . . .
C73 C 0.1949(3) 0.6223(4) 0.29694(14) 0.0334(17) Uani 1 1 d . . . .
H73 H 0.1882 0.5947 0.2775 0.040 Uiso 1 1 calc R . . .
C74 C 0.2466(3) 0.6041(4) 0.31449(15) 0.0291(16) Uani 1 1 d . . . .
C75 C 0.2900(3) 0.5397(4) 0.30242(14) 0.0356(17) Uani 1 1 d . . . .
H75A H 0.3299 0.5594 0.3086 0.053 Uiso 1 1 calc GR . . .
H75B H 0.2843 0.5373 0.2800 0.053 Uiso 1 1 calc GR . . .
H75C H 0.2839 0.4811 0.3109 0.053 Uiso 1 1 calc GR . . .
C76 C 0.2492(3) 0.3847(4) 0.44411(13) 0.0246(16) Uani 1 1 d . . . .
C77 C 0.2864(3) 0.3798(4) 0.47092(15) 0.0339(17) Uani 1 1 d . . . .
H77 H 0.3085 0.3277 0.4752 0.041 Uiso 1 1 calc R . . .
C78 C 0.2916(3) 0.4504(5) 0.49165(15) 0.0385(19) Uani 1 1 d . . . .
H78 H 0.3174 0.4457 0.5096 0.046 Uiso 1 1 calc R . . .
C79 C 0.2603(3) 0.5251(5) 0.48628(16) 0.0385(18) Uani 1 1 d . . . .
H79 H 0.2632 0.5721 0.5006 0.046 Uiso 1 1 calc R . . .
C80 C 0.2241(3) 0.5317(4) 0.45962(17) 0.0398(19) Uani 1 1 d . . . .
H80 H 0.2030 0.5847 0.4554 0.048 Uiso 1 1 calc R . . .
C81 C 0.2181(3) 0.4631(5) 0.43900(15) 0.0361(18) Uani 1 1 d . . . .
H81 H 0.1923 0.4692 0.4211 0.043 Uiso 1 1 calc R . . .
C82 C 0.2974(2) 0.2191(4) 0.42873(13) 0.0252(16) Uani 1 1 d . . . .
C83 C 0.3467(3) 0.2180(4) 0.41238(14) 0.0309(17) Uani 1 1 d . . . .
H83 H 0.3474 0.2529 0.3944 0.037 Uiso 1 1 calc R . . .
C84 C 0.3950(3) 0.1674(4) 0.42164(15) 0.0336(17) Uani 1 1 d . . . .
H84 H 0.4282 0.1677 0.4101 0.040 Uiso 1 1 calc R . . .
C85 C 0.3948(3) 0.1163(4) 0.44775(15) 0.0341(17) Uani 1 1 d . . . .
H85 H 0.4279 0.0815 0.4541 0.041 Uiso 1 1 calc R . . .
C86 C 0.3458(3) 0.1159(4) 0.46467(14) 0.0350(17) Uani 1 1 d . . . .
H86 H 0.3457 0.0817 0.4828 0.042 Uiso 1 1 calc R . . .
C87 C 0.2976(3) 0.1656(4) 0.45477(14) 0.0312(16) Uani 1 1 d . . . .
H87 H 0.2638 0.1635 0.4659 0.037 Uiso 1 1 calc R . . .
C88 C 0.1738(3) 0.2387(4) 0.43126(14) 0.0271(16) Uani 1 1 d . . . .
C89 C 0.1568(3) 0.2515(4) 0.46104(15) 0.0357(18) Uani 1 1 d . . . .
H89 H 0.1780 0.2911 0.4745 0.043 Uiso 1 1 calc R . . .
C90 C 0.1087(3) 0.2060(4) 0.47081(15) 0.0370(18) Uani 1 1 d . . . .
H90 H 0.0977 0.2146 0.4910 0.044 Uiso 1 1 calc R . . .
C91 C 0.0772(3) 0.1494(4) 0.45161(15) 0.0342(17) Uani 1 1 d . . . .
H91 H 0.0446 0.1187 0.4584 0.041 Uiso 1 1 calc R . . .
C92 C 0.0937(2) 0.1372(4) 0.42183(14) 0.0309(17) Uani 1 1 d . . . .
H92 H 0.0720 0.0985 0.4082 0.037 Uiso 1 1 calc R . . .
C93 C 0.1414(2) 0.1812(4) 0.41219(14) 0.0272(16) Uani 1 1 d . . . .
H93 H 0.1522 0.1719 0.3920 0.033 Uiso 1 1 calc R . . .
C1S C 0.3205(6) 0.7785(9) 0.4482(3) 0.059(4) Uani 0.5 1 d . P A 1
H1SA H 0.3145 0.7305 0.4333 0.088 Uiso 0.5 1 calc GR P A 1
H1SB H 0.3619 0.7815 0.4555 0.088 Uiso 0.5 1 calc GR P A 1
H1SC H 0.3086 0.8344 0.4383 0.088 Uiso 0.5 1 calc GR P A 1
C2S C 0.2860(5) 0.7626(6) 0.4735(3) 0.094(3) Uani 1 1 d . . . .
H2S H 0.3103 0.7713 0.4573 0.113 Uiso 0.5 1 calc R P A 2
C3S C 0.2252(5) 0.7699(5) 0.46929(19) 0.070(3) Uani 1 1 d . . . .
H3S H 0.2075 0.7816 0.4494 0.085 Uiso 1 1 calc R . . .
C4S C 0.1892(5) 0.7602(6) 0.4939(3) 0.112(4) Uani 1 1 d . . . .
H4S H 0.1482 0.7682 0.4901 0.135 Uiso 1 1 calc R . . .
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
_geom_angle_site_symmetry_3
P1 Co1 H 173(2) . .
C1 Co1 H 81.1(19) . .
C1 Co1 P1 97.10(18) . .
C1 Co1 C3 117.5(2) . .
C2 Co1 H 91(2) . .
C2 Co1 P1 95.19(19) . .
C2 Co1 C1 125.1(2) . .
C2 Co1 C3 113.7(3) . .
C3 Co1 H 78(2) . .
C3 Co1 P1 96.96(19) . .
C76 P1 Co1 115.5(2) . .
C76 P1 C82 102.2(3) . .
C76 P1 C88 102.0(3) . .
C82 P1 Co1 117.2(2) . .
C88 P1 Co1 115.3(2) . .
C88 P1 C82 102.5(3) . .
C1 N1 C4 166.8(6) . .
C2 N2 C52 175.3(6) . .
C3 N3 C28 167.7(6) . .
N1 C1 Co1 176.9(5) . .
N2 C2 Co1 175.4(5) . .
N3 C3 Co1 178.2(6) . .
N1 C4 C5 118.9(5) . .
N1 C4 C9 118.8(5) . .
C5 C4 C9 122.4(6) . .
C4 C5 C10 122.8(5) . .
C6 C5 C4 117.3(5) . .
C6 C5 C10 119.9(5) . .
C5 C6 H6 119.3 . .
C7 C6 C5 121.3(6) . .
C7 C6 H6 119.3 . .
C6 C7 H7 120.2 . .
C8 C7 C6 119.5(6) . .
C8 C7 H7 120.2 . .
C7 C8 H8 118.8 . .
C7 C8 C9 122.5(5) . .
C9 C8 H8 118.8 . .
C4 C9 C19 123.1(5) . .
C8 C9 C4 116.9(5) . .
C8 C9 C19 119.9(5) . .
C11 C10 C5 120.5(6) . .
C11 C10 C17 120.2(6) . .
C17 C10 C5 119.1(5) . .
C10 C11 C12 120.4(6) . .
C13 C11 C10 118.5(6) . .
C13 C11 C12 121.0(6) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13 118.4 . .
C11 C13 C14 123.1(6) . .
C14 C13 H13 118.4 . .
C13 C14 C15 122.4(6) . .
C13 C14 C16 116.9(6) . .
C16 C14 C15 120.6(6) . .
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 118.5 . .
C17 C16 C14 123.0(6) . .
C17 C16 H16 118.5 . .
C10 C17 C18 121.3(5) . .
C16 C17 C10 118.2(6) . .
C16 C17 C18 120.5(6) . .
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 . .
C20 C19 C9 121.0(5) . .
C20 C19 C26 119.3(6) . .
C26 C19 C9 119.5(6) . .
C19 C20 C21 121.1(6) . .
C22 C20 C19 119.8(6) . .
C22 C20 C21 119.1(6) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22 118.9 . .
C20 C22 C23 122.1(6) . .
C23 C22 H22 118.9 . .
C22 C23 C24 121.6(6) . .
C25 C23 C22 117.5(6) . .
C25 C23 C24 120.9(6) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25 119.1 . .
C23 C25 C26 121.8(6) . .
C26 C25 H25 119.1 . .
C19 C26 C27 121.5(6) . .
C25 C26 C19 119.4(6) . .
C25 C26 C27 119.1(6) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N3 C28 C29 119.4(6) . .
N3 C28 C33 119.1(5) . .
C29 C28 C33 121.5(5) . .
C28 C29 C34 124.5(5) . .
C30 C29 C28 118.2(6) . .
C30 C29 C34 117.3(5) . .
C29 C30 H30 119.1 . .
C29 C30 C31 121.9(6) . .
C31 C30 H30 119.1 . .
C30 C31 H31 120.5 . .
C32 C31 C30 119.0(6) . .
C32 C31 H31 120.5 . .
C31 C32 H32 118.9 . .
C31 C32 C33 122.3(6) . .
C33 C32 H32 118.9 . .
C28 C33 C43 124.0(5) . .
C32 C33 C28 117.1(5) . .
C32 C33 C43 118.9(5) . .
C35 C34 C29 120.5(6) . .
C35 C34 C41 120.0(6) . .
C41 C34 C29 119.2(6) . .
C34 C35 C36 120.9(6) . .
C37 C35 C34 118.9(6) . .
C37 C35 C36 120.2(6) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37 118.8 . .
C35 C37 C38 122.3(6) . .
C38 C37 H37 118.8 . .
C37 C38 C39 120.5(6) . .
C40 C38 C37 118.3(6) . .
C40 C38 C39 121.1(6) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40 119.4 . .
C38 C40 C41 121.2(6) . .
C41 C40 H40 119.4 . .
C34 C41 C42 120.5(6) . .
C40 C41 C34 119.2(6) . .
C40 C41 C42 120.3(6) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C33 120.1(5) . .
C44 C43 C50 121.0(6) . .
C50 C43 C33 118.6(6) . .
C43 C44 C45 121.2(6) . .
C43 C44 C46 118.9(6) . .
C46 C44 C45 119.8(7) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46 119.4 . .
C47 C46 C44 121.2(6) . .
C47 C46 H46 119.4 . .
C46 C47 C48 120.1(7) . .
C49 C47 C46 118.4(6) . .
C49 C47 C48 121.5(6) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49 118.8 . .
C47 C49 C50 122.5(6) . .
C50 C49 H49 118.8 . .
C43 C50 C49 117.7(6) . .
C43 C50 C51 121.7(6) . .
C49 C50 C51 120.6(6) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N2 C52 C53 119.0(6) . .
C57 C52 N2 118.7(6) . .
C57 C52 C53 122.3(6) . .
C52 C53 C58 124.9(6) . .
C54 C53 C52 117.1(6) . .
C54 C53 C58 118.0(6) . .
C53 C54 H54 118.7 . .
C55 C54 C53 122.6(7) . .
C55 C54 H54 118.7 . .
C54 C55 H55 120.6 . .
C54 C55 C56 118.9(6) . .
C56 C55 H55 120.6 . .
C55 C56 H56 119.2 . .
C55 C56 C57 121.7(6) . .
C57 C56 H56 119.2 . .
C52 C57 C56 117.4(6) . .
C52 C57 C67 125.6(6) . .
C56 C57 C67 116.9(6) . .
C59 C58 C53 120.4(6) . .
C65 C58 C53 119.7(6) . .
C65 C58 C59 119.7(6) . .
C58 C59 C60 120.9(6) . .
C61 C59 C58 118.4(6) . .
C61 C59 C60 120.7(6) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C59 C61 H61 118.7 . .
C62 C61 C59 122.5(6) . .
C62 C61 H61 118.7 . .
C61 C62 C63 120.6(6) . .
C61 C62 C64 118.3(6) . .
C64 C62 C63 121.1(6) . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C62 C64 H64 119.3 . .
C62 C64 C65 121.5(6) . .
C65 C64 H64 119.3 . .
C58 C65 C66 121.1(6) . .
C64 C65 C58 119.6(6) . .
C64 C65 C66 119.3(6) . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66B 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C68 C67 C57 118.9(6) . .
C74 C67 C57 121.4(6) . .
C74 C67 C68 119.4(6) . .
C67 C68 C69 120.3(6) . .
C70 C68 C67 119.2(6) . .
C70 C68 C69 120.5(6) . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69B 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C70 H70 118.6 . .
C68 C70 C71 122.8(6) . .
C71 C70 H70 118.6 . .
C70 C71 C72 121.2(6) . .
C70 C71 C73 116.6(6) . .
C73 C71 C72 122.2(6) . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72B 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C71 C73 H73 118.6 . .
C74 C73 C71 122.9(6) . .
C74 C73 H73 118.6 . .
C67 C74 C75 121.7(6) . .
C73 C74 C67 118.9(6) . .
C73 C74 C75 119.3(6) . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C77 C76 P1 124.1(5) . .
C77 C76 C81 116.7(6) . .
C81 C76 P1 119.1(5) . .
C76 C77 H77 119.4 . .
C76 C77 C78 121.2(6) . .
C78 C77 H77 119.4 . .
C77 C78 H78 119.6 . .
C79 C78 C77 120.7(7) . .
C79 C78 H78 119.6 . .
C78 C79 H79 120.6 . .
C78 C79 C80 118.9(6) . .
C80 C79 H79 120.6 . .
C79 C80 H80 119.3 . .
C81 C80 C79 121.4(6) . .
C81 C80 H80 119.3 . .
C76 C81 H81 119.5 . .
C80 C81 C76 121.0(7) . .
C80 C81 H81 119.5 . .
C83 C82 P1 119.4(5) . .
C83 C82 C87 117.6(5) . .
C87 C82 P1 122.8(4) . .
C82 C83 H83 119.2 . .
C84 C83 C82 121.5(6) . .
C84 C83 H83 119.2 . .
C83 C84 H84 120.0 . .
C83 C84 C85 120.0(6) . .
C85 C84 H84 120.0 . .
C84 C85 H85 120.0 . .
C84 C85 C86 119.9(6) . .
C86 C85 H85 120.0 . .
C85 C86 H86 120.3 . .
C87 C86 C85 119.3(6) . .
C87 C86 H86 120.3 . .
C82 C87 H87 119.2 . .
C86 C87 C82 121.6(5) . .
C86 C87 H87 119.2 . .
C89 C88 P1 122.7(5) . .
C93 C88 P1 119.2(5) . .
C93 C88 C89 118.1(5) . .
C88 C89 H89 119.9 . .
C90 C89 C88 120.1(6) . .
C90 C89 H89 119.9 . .
C89 C90 H90 119.6 . .
C91 C90 C89 120.9(6) . .
C91 C90 H90 119.6 . .
C90 C91 H91 120.4 . .
C90 C91 C92 119.1(6) . .
C92 C91 H91 120.4 . .
C91 C92 H92 119.9 . .
C93 C92 C91 120.3(6) . .
C93 C92 H92 119.9 . .
C88 C93 H93 119.2 . .
C92 C93 C88 121.5(6) . .
C92 C93 H93 119.2 . .
H1SA C1S H1SB 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C2S C1S H1SA 109.5 . .
C2S C1S H1SB 109.5 . .
C2S C1S H1SC 109.5 . .
C1S C2S C4S 124.8(11) . 7_566
C3S C2S C1S 119.4(13) . .
C3S C2S H2S 122.1 . .
C3S C2S C4S 115.7(10) . 7_566
C4S C2S H2S 122.1 7_566 .
C2S C3S H3S 119.0 . .
C2S C3S C4S 121.9(9) . .
C4S C3S H3S 119.0 . .
C2S C4S H4S 118.9 7_566 .
C3S C4S C2S 122.3(10) . 7_566
C3S C4S H4S 118.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 H 1.58(6) .
Co1 P1 2.184(2) .
Co1 C1 1.802(7) .
Co1 C2 1.800(7) .
Co1 C3 1.822(6) .
P1 C76 1.821(6) .
P1 C82 1.840(6) .
P1 C88 1.834(6) .
N1 C1 1.187(6) .
N1 C4 1.391(7) .
N2 C2 1.180(7) .
N2 C52 1.397(7) .
N3 C3 1.174(6) .
N3 C28 1.399(7) .
C4 C5 1.407(7) .
C4 C9 1.413(7) .
C5 C6 1.400(7) .
C5 C10 1.488(7) .
C6 H6 0.9500 .
C6 C7 1.399(7) .
C7 H7 0.9500 .
C7 C8 1.366(7) .
C8 H8 0.9500 .
C8 C9 1.398(7) .
C9 C19 1.495(8) .
C10 C11 1.404(8) .
C10 C17 1.412(8) .
C11 C12 1.509(8) .
C11 C13 1.383(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13 0.9500 .
C13 C14 1.384(8) .
C14 C15 1.509(8) .
C14 C16 1.393(8) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16 0.9500 .
C16 C17 1.384(7) .
C17 C18 1.487(8) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.399(8) .
C19 C26 1.405(8) .
C20 C21 1.510(8) .
C20 C22 1.381(7) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22 0.9500 .
C22 C23 1.397(8) .
C23 C24 1.519(8) .
C23 C25 1.391(8) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25 0.9500 .
C25 C26 1.397(8) .
C26 C27 1.515(8) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.400(7) .
C28 C33 1.414(8) .
C29 C30 1.381(7) .
C29 C34 1.487(8) .
C30 H30 0.9500 .
C30 C31 1.382(8) .
C31 H31 0.9500 .
C31 C32 1.377(7) .
C32 H32 0.9500 .
C32 C33 1.392(7) .
C33 C43 1.501(8) .
C34 C35 1.397(8) .
C34 C41 1.407(8) .
C35 C36 1.512(8) .
C35 C37 1.381(8) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37 0.9500 .
C37 C38 1.396(8) .
C38 C39 1.509(8) .
C38 C40 1.379(8) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40 0.9500 .
C40 C41 1.402(8) .
C41 C42 1.515(8) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.388(8) .
C43 C50 1.392(8) .
C44 C45 1.532(8) .
C44 C46 1.399(8) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46 0.9500 .
C46 C47 1.388(8) .
C47 C48 1.522(8) .
C47 C49 1.366(8) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49 0.9500 .
C49 C50 1.408(8) .
C50 C51 1.500(8) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.421(8) .
C52 C57 1.393(8) .
C53 C54 1.387(8) .
C53 C58 1.486(8) .
C54 H54 0.9500 .
C54 C55 1.376(8) .
C55 H55 0.9500 .
C55 C56 1.396(8) .
C56 H56 0.9500 .
C56 C57 1.402(8) .
C57 C67 1.493(8) .
C58 C59 1.414(8) .
C58 C65 1.397(8) .
C59 C60 1.516(8) .
C59 C61 1.393(8) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61 0.9500 .
C61 C62 1.377(8) .
C62 C63 1.517(8) .
C62 C64 1.387(8) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64 0.9500 .
C64 C65 1.392(8) .
C65 C66 1.501(8) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C68 1.411(8) .
C67 C74 1.392(8) .
C68 C69 1.514(8) .
C68 C70 1.381(8) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70 0.9500 .
C70 C71 1.385(8) .
C71 C72 1.516(8) .
C71 C73 1.395(8) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73 0.9500 .
C73 C74 1.389(8) .
C74 C75 1.522(8) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 C77 1.398(8) .
C76 C81 1.399(8) .
C77 H77 0.9500 .
C77 C78 1.405(8) .
C78 H78 0.9500 .
C78 C79 1.352(8) .
C79 H79 0.9500 .
C79 C80 1.382(8) .
C80 H80 0.9500 .
C80 C81 1.379(8) .
C81 H81 0.9500 .
C82 C83 1.389(7) .
C82 C87 1.401(7) .
C83 H83 0.9500 .
C83 C84 1.382(8) .
C84 H84 0.9500 .
C84 C85 1.383(8) .
C85 H85 0.9500 .
C85 C86 1.396(8) .
C86 H86 0.9500 .
C86 C87 1.381(8) .
C87 H87 0.9500 .
C88 C89 1.406(7) .
C88 C93 1.385(8) .
C89 H89 0.9500 .
C89 C90 1.399(8) .
C90 H90 0.9500 .
C90 C91 1.368(8) .
C91 H91 0.9500 .
C91 C92 1.401(7) .
C92 H92 0.9500 .
C92 C93 1.377(7) .
C93 H93 0.9500 .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C1S C2S 1.437(15) .
C2S H2S 0.9500 .
C2S C3S 1.397(12) .
C2S C4S 1.534(13) 7_566
C3S H3S 0.9500 .
C3S C4S 1.421(11) .
C4S C2S 1.534(13) 7_566
C4S H4S 0.9500 .
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_4
Co1 P1 C76 C77 -143.0(4) . .
Co1 P1 C76 C81 40.0(5) . .
Co1 P1 C82 C83 26.9(6) . .
Co1 P1 C82 C87 -156.9(4) . .
Co1 P1 C88 C89 -143.7(4) . .
Co1 P1 C88 C93 36.6(5) . .
P1 C76 C77 C78 -176.8(4) . .
P1 C76 C81 C80 177.3(4) . .
P1 C82 C83 C84 175.2(5) . .
P1 C82 C87 C86 -173.9(5) . .
P1 C88 C89 C90 -179.0(5) . .
P1 C88 C93 C92 179.6(4) . .
N1 C4 C5 C6 176.1(5) . .
N1 C4 C5 C10 -5.5(8) . .
N1 C4 C9 C8 -178.6(5) . .
N1 C4 C9 C19 2.7(8) . .
N2 C52 C53 C54 178.4(5) . .
N2 C52 C53 C58 -2.4(9) . .
N2 C52 C57 C56 -178.4(5) . .
N2 C52 C57 C67 4.4(9) . .
N3 C28 C29 C30 179.1(5) . .
N3 C28 C29 C34 0.9(9) . .
N3 C28 C33 C32 -179.1(5) . .
N3 C28 C33 C43 -2.5(9) . .
C1 N1 C4 C5 -167(2) . .
C1 N1 C4 C9 12(2) . .
C3 N3 C28 C29 177(2) . .
C3 N3 C28 C33 -2(3) . .
C4 C5 C6 C7 2.9(8) . .
C4 C5 C10 C11 109.2(6) . .
C4 C5 C10 C17 -76.3(7) . .
C4 C9 C19 C20 103.8(7) . .
C4 C9 C19 C26 -80.6(7) . .
C5 C4 C9 C8 0.2(8) . .
C5 C4 C9 C19 -178.5(5) . .
C5 C6 C7 C8 -0.5(8) . .
C5 C10 C11 C12 -2.7(8) . .
C5 C10 C11 C13 175.2(5) . .
C5 C10 C17 C16 -176.9(5) . .
C5 C10 C17 C18 -0.1(8) . .
C6 C5 C10 C11 -72.5(7) . .
C6 C5 C10 C17 102.1(6) . .
C6 C7 C8 C9 -2.2(9) . .
C7 C8 C9 C4 2.3(8) . .
C7 C8 C9 C19 -178.9(5) . .
C8 C9 C19 C20 -74.8(7) . .
C8 C9 C19 C26 100.8(6) . .
C9 C4 C5 C6 -2.7(8) . .
C9 C4 C5 C10 175.7(5) . .
C9 C19 C20 C21 -7.9(8) . .
C9 C19 C20 C22 173.4(5) . .
C9 C19 C26 C25 -173.0(5) . .
C9 C19 C26 C27 5.4(8) . .
C10 C5 C6 C7 -175.6(5) . .
C10 C11 C13 C14 0.6(9) . .
C11 C10 C17 C16 -2.3(8) . .
C11 C10 C17 C18 174.5(5) . .
C11 C13 C14 C15 -179.2(5) . .
C11 C13 C14 C16 -0.3(9) . .
C12 C11 C13 C14 178.6(5) . .
C13 C14 C16 C17 -1.5(9) . .
C14 C16 C17 C10 2.7(8) . .
C14 C16 C17 C18 -174.1(5) . .
C15 C14 C16 C17 177.5(5) . .
C17 C10 C11 C12 -177.2(5) . .
C17 C10 C11 C13 0.7(8) . .
C19 C20 C22 C23 0.7(9) . .
C20 C19 C26 C25 2.7(8) . .
C20 C19 C26 C27 -178.9(5) . .
C20 C22 C23 C24 -178.2(5) . .
C20 C22 C23 C25 0.2(8) . .
C21 C20 C22 C23 -177.9(5) . .
C22 C23 C25 C26 0.3(8) . .
C23 C25 C26 C19 -1.8(8) . .
C23 C25 C26 C27 179.8(5) . .
C24 C23 C25 C26 178.7(5) . .
C26 C19 C20 C21 176.4(5) . .
C26 C19 C20 C22 -2.2(8) . .
C28 C29 C30 C31 0.0(8) . .
C28 C29 C34 C35 83.4(8) . .
C28 C29 C34 C41 -103.0(7) . .
C28 C33 C43 C44 90.3(7) . .
C28 C33 C43 C50 -95.3(7) . .
C29 C28 C33 C32 1.1(8) . .
C29 C28 C33 C43 177.7(5) . .
C29 C30 C31 C32 1.0(9) . .
C29 C34 C35 C36 -8.3(8) . .
C29 C34 C35 C37 172.6(5) . .
C29 C34 C41 C40 -173.7(5) . .
C29 C34 C41 C42 5.5(8) . .
C30 C29 C34 C35 -94.8(7) . .
C30 C29 C34 C41 78.8(7) . .
C30 C31 C32 C33 -1.0(9) . .
C31 C32 C33 C28 0.0(8) . .
C31 C32 C33 C43 -176.8(5) . .
C32 C33 C43 C44 -93.1(7) . .
C32 C33 C43 C50 81.2(7) . .
C33 C28 C29 C30 -1.1(8) . .
C33 C28 C29 C34 -179.3(6) . .
C33 C43 C44 C45 -9.2(8) . .
C33 C43 C44 C46 168.6(6) . .
C33 C43 C50 C49 -170.4(5) . .
C33 C43 C50 C51 8.7(8) . .
C34 C29 C30 C31 178.3(5) . .
C34 C35 C37 C38 0.0(9) . .
C35 C34 C41 C40 0.0(8) . .
C35 C34 C41 C42 179.2(5) . .
C35 C37 C38 C39 -179.4(6) . .
C35 C37 C38 C40 2.0(9) . .
C36 C35 C37 C38 -179.1(5) . .
C37 C38 C40 C41 -3.0(9) . .
C38 C40 C41 C34 2.1(9) . .
C38 C40 C41 C42 -177.1(5) . .
C39 C38 C40 C41 178.4(5) . .
C41 C34 C35 C36 178.1(5) . .
C41 C34 C35 C37 -1.0(9) . .
C43 C44 C46 C47 2.3(9) . .
C44 C43 C50 C49 3.9(8) . .
C44 C43 C50 C51 -177.0(6) . .
C44 C46 C47 C48 -176.1(6) . .
C44 C46 C47 C49 2.6(9) . .
C45 C44 C46 C47 -179.8(6) . .
C46 C47 C49 C50 -4.3(8) . .
C47 C49 C50 C43 1.2(8) . .
C47 C49 C50 C51 -178.0(6) . .
C48 C47 C49 C50 174.3(5) . .
C50 C43 C44 C45 176.5(6) . .
C50 C43 C44 C46 -5.6(9) . .
C52 C53 C54 C55 0.1(9) . .
C52 C53 C58 C59 74.0(7) . .
C52 C53 C58 C65 -111.2(7) . .
C52 C57 C67 C68 109.2(7) . .
C52 C57 C67 C74 -76.2(8) . .
C53 C52 C57 C56 0.9(9) . .
C53 C52 C57 C67 -176.4(5) . .
C53 C54 C55 C56 0.5(10) . .
C53 C58 C59 C60 -4.5(8) . .
C53 C58 C59 C61 174.3(6) . .
C53 C58 C65 C64 -175.3(5) . .
C53 C58 C65 C66 4.4(8) . .
C54 C53 C58 C59 -106.8(7) . .
C54 C53 C58 C65 68.0(7) . .
C54 C55 C56 C57 -0.5(9) . .
C55 C56 C57 C52 -0.2(9) . .
C55 C56 C57 C67 177.3(6) . .
C56 C57 C67 C68 -68.1(7) . .
C56 C57 C67 C74 106.5(7) . .
C57 C52 C53 C54 -0.8(8) . .
C57 C52 C53 C58 178.3(6) . .
C57 C67 C68 C69 -10.2(8) . .
C57 C67 C68 C70 170.0(5) . .
C57 C67 C74 C73 -170.2(5) . .
C57 C67 C74 C75 9.6(9) . .
C58 C53 C54 C55 -179.1(6) . .
C58 C59 C61 C62 0.6(9) . .
C59 C58 C65 C64 -0.5(9) . .
C59 C58 C65 C66 179.2(5) . .
C59 C61 C62 C63 -179.2(5) . .
C59 C61 C62 C64 0.2(9) . .
C60 C59 C61 C62 179.5(6) . .
C61 C62 C64 C65 -1.2(9) . .
C62 C64 C65 C58 1.4(9) . .
C62 C64 C65 C66 -178.4(5) . .
C63 C62 C64 C65 178.1(6) . .
C65 C58 C59 C60 -179.3(6) . .
C65 C58 C59 C61 -0.5(8) . .
C67 C68 C70 C71 1.9(9) . .
C68 C67 C74 C73 4.4(8) . .
C68 C67 C74 C75 -175.8(5) . .
C68 C70 C71 C72 -179.7(5) . .
C68 C70 C71 C73 1.2(9) . .
C69 C68 C70 C71 -177.9(5) . .
C70 C71 C73 C74 -1.5(9) . .
C71 C73 C74 C67 -1.3(9) . .
C71 C73 C74 C75 178.9(5) . .
C72 C71 C73 C74 179.4(5) . .
C74 C67 C68 C69 175.1(5) . .
C74 C67 C68 C70 -4.7(8) . .
C76 P1 C82 C83 -100.4(5) . .
C76 P1 C82 C87 75.8(5) . .
C76 P1 C88 C89 -17.8(6) . .
C76 P1 C88 C93 162.5(5) . .
C76 C77 C78 C79 0.5(9) . .
C77 C76 C81 C80 0.0(8) . .
C77 C78 C79 C80 -1.6(9) . .
C78 C79 C80 C81 2.0(9) . .
C79 C80 C81 C76 -1.2(9) . .
C81 C76 C77 C78 0.3(8) . .
C82 P1 C76 C77 -14.6(5) . .
C82 P1 C76 C81 168.3(5) . .
C82 P1 C88 C89 87.8(5) . .
C82 P1 C88 C93 -91.9(5) . .
C82 C83 C84 C85 0.0(9) . .
C83 C82 C87 C86 2.4(9) . .
C83 C84 C85 C86 0.0(9) . .
C84 C85 C86 C87 1.1(9) . .
C85 C86 C87 C82 -2.4(9) . .
C87 C82 C83 C84 -1.2(9) . .
C88 P1 C76 C77 91.3(5) . .
C88 P1 C76 C81 -85.8(5) . .
C88 P1 C82 C83 154.2(5) . .
C88 P1 C82 C87 -29.7(6) . .
C88 C89 C90 C91 -0.6(9) . .
C89 C88 C93 C92 -0.2(9) . .
C89 C90 C91 C92 0.0(9) . .
C90 C91 C92 C93 0.6(9) . .
C91 C92 C93 C88 -0.5(9) . .
C93 C88 C89 C90 0.7(9) . .
C1S C2S C3S C4S -176.1(10) . .
C2S C3S C4S C2S -2.7(15) . 7_566
C4S C2S C3S C4S 2.5(14) 7_566 .
