#------------------------------------------------------------------------------
#$Date: 2019-11-24 11:12:08 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/86/4088677.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_4088677
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 H76 Co N3 O3, 2(C2.48 H6), 0.05(C7 H8)'
_chemical_formula_sum            'C83.28 H88.37 Co N3 O3'
_chemical_formula_weight         1238.23
_chemical_melting_point          ?
_chemical_name_common            Co(Mes2NCC(H)NArMes2)(CO)3(CNArMes2)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-02-22
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.2209(13)
_cell_length_b                   18.8401(9)
_cell_length_c                   14.1228(7)
_cell_measurement_reflns_used    8362
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.38
_cell_volume                     6976.7(6)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0381
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28752
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.481
_diffrn_reflns_theta_min         1.553
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0501 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.8380.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'Lusterous Yellow'
_exptl_crystal_colour_lustre     Lusterous
_exptl_crystal_colour_modifier   Yellow
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6678
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0392
_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)+(0.0562P)²+4.0864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5615
_reflns_number_total             6678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00297_si_002.cif
_cod_data_source_block           jfig569_0ma
_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.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4088677
_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   0.943
_shelx_estimated_absorpt_t_min   0.916
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H6SC-C12S
 2.666 with sigma of 0.02
 H6SB-C12S
 2.684 with sigma of 0.02
 H6SA-H1SC
 2.27 with sigma of 0.02
3. Restrained planarity
 C6S, C7S, C8S, C9S, C10S, C11S, C12S
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C7S) = Uanis(C8S) = Uanis(C6S) = Uanis(C9S) = Uanis(C10S) = Uanis(C11S) =
Uanis(C12S) = Uanis(C52) = Uanis(C50) = Uanis(C49) = Uanis(C51)
5. Rigid body (RIGU) restrains
 C1S, C2S, C3S, C4S, C5S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(H6SC)=Sof(C9S)=Sof(H9S)=Sof(C10S)=Sof(H10S)=
 Sof(C11S)=Sof(H11S)=Sof(C12S)=Sof(H12S)=Sof(C7S)=Sof(C8S)=Sof(H8S)=0.5*(1-
 FVAR(2))
 Sof(C5S)=0.5*FVAR(2)
 Fixed Sof: C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C2S(0.5) H2SA(0.5)
 H2SB(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H5SA(0.5)
 H5SB(0.5) H5SC(0.5)
 Fixed X: C6S(0.584419)
 Fixed Y: C6S(0.25348)
 Fixed Z: C6S(-0.023992)
7.a Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB)
7.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C25(H25), C28(H28), C34(H34), C35(H35), C49(H49),
 C52(H52), C58(H58), C59(H59), C73(H73), C76(H76), C9S(H9S), C10S(H10S),
 C11S(H11S), C12S(H12S), C8S(H8S)
7.c Fitted hexagon refined as free rotating group:
 C9S(C10S,C11S,C12S,C7S,C8S)
7.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C48(H48A,H48B,
 H48C), C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C72(H72A,H72B,H72C), C75(H75A,
 H75B,H75C), C78(H78A,H78B,H78C), C1S(H1SA,H1SB,H1SC), C5S(H5SA,H5SB,H5SC),
 C6S(H6SA,H6SB,H6SC)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
H2 H 0.4036(10) 0.2500 0.568(2) 0.024(7) Uiso 1 2 d S T P . .
C1 C 0.35815(9) 0.2500 0.68891(17) 0.0169(5) Uani 1 2 d S T P . .
C2 C 0.40798(9) 0.2500 0.63689(18) 0.0183(5) Uani 1 2 d S T P . .
C4 C 0.38511(7) 0.16215(10) 0.81389(12) 0.0236(4) Uani 1 1 d . . . . .
C5 C 0.29148(9) 0.2500 0.85939(17) 0.0211(5) Uani 1 2 d S T P . .
C6 C 0.37777(9) 0.2500 0.95809(18) 0.0188(5) Uani 1 2 d S T P . .
C7 C 0.41494(9) 0.2500 1.12551(17) 0.0180(5) Uani 1 2 d S T P . .
C10 C 0.46175(10) 0.2500 1.29958(18) 0.0247(6) Uani 1 2 d S T P . .
H10 H 0.4784 0.2500 1.3593 0.030 Uiso 1 2 calc RS T P . .
C11 C 0.44964(7) 0.18607(10) 1.25605(13) 0.0230(4) Uani 1 1 d . . . . .
H11 H 0.4576 0.1427 1.2870 0.028 Uiso 1 1 calc R . . . .
C12 C 0.42595(6) 0.18455(9) 1.16765(12) 0.0197(4) Uani 1 1 d . . . . .
C22 C 0.41143(6) 0.11620(9) 1.12117(12) 0.0197(4) Uani 1 1 d . . . . .
C23 C 0.43844(6) 0.09148(9) 1.04177(13) 0.0200(4) Uani 1 1 d . . . . .
C24 C 0.48342(7) 0.13170(10) 1.00171(13) 0.0245(4) Uani 1 1 d . . . . .
H24A H 0.5025 0.1539 1.0535 0.037 Uiso 1 1 calc GR . . . .
H24B H 0.4712 0.1685 0.9582 0.037 Uiso 1 1 calc GR . . . .
H24C H 0.5057 0.0988 0.9675 0.037 Uiso 1 1 calc GR . . . .
C25 C 0.42286(7) 0.02844(9) 0.99871(13) 0.0234(4) Uani 1 1 d . . . . .
H25 H 0.4414 0.0111 0.9458 0.028 Uiso 1 1 calc R . . . .
C26 C 0.38083(7) -0.00971(10) 1.03126(14) 0.0251(4) Uani 1 1 d . . . . .
C27 C 0.36345(8) -0.07641(11) 0.98167(15) 0.0353(5) Uani 1 1 d . . . . .
H27A H 0.3391 -0.0641 0.9317 0.053 Uiso 1 1 calc GR . . . .
H27B H 0.3470 -0.1081 1.0275 0.053 Uiso 1 1 calc GR . . . .
H27C H 0.3930 -0.1004 0.9536 0.053 Uiso 1 1 calc GR . . . .
C28 C 0.35498(7) 0.01556(10) 1.11021(14) 0.0245(4) Uani 1 1 d . . . . .
H28 H 0.3262 -0.0100 1.1330 0.029 Uiso 1 1 calc R . . . .
C29 C 0.36995(7) 0.07731(10) 1.15711(13) 0.0225(4) Uani 1 1 d . . . . .
C30 C 0.34169(8) 0.10007(11) 1.24512(14) 0.0311(5) Uani 1 1 d . . . . .
H30A H 0.3612 0.0861 1.3013 0.047 Uiso 1 1 calc GR . . . .
H30B H 0.3082 0.0771 1.2467 0.047 Uiso 1 1 calc GR . . . .
H30C H 0.3373 0.1517 1.2446 0.047 Uiso 1 1 calc GR . . . .
C31 C 0.49417(9) 0.2500 0.61227(16) 0.0171(5) Uani 1 2 d S T P . .
C34 C 0.57748(10) 0.2500 0.4900(2) 0.0278(6) Uani 1 2 d S T P . .
H34 H 0.6053 0.2500 0.4468 0.033 Uiso 1 2 calc RS T P . .
C35 C 0.55704(7) 0.18646(10) 0.52176(14) 0.0246(4) Uani 1 1 d . . . . .
H35 H 0.5716 0.1430 0.5010 0.030 Uiso 1 1 calc R . . . .
C36 C 0.51556(6) 0.18506(9) 0.58370(12) 0.0192(4) Uani 1 1 d . . . . .
C46 C 0.49638(6) 0.11528(9) 0.62127(12) 0.0186(4) Uani 1 1 d . . . . .
C47 C 0.45885(6) 0.07629(9) 0.57332(12) 0.0203(4) Uani 1 1 d . . . . .
C48 C 0.43625(8) 0.10099(11) 0.48109(13) 0.0298(4) Uani 1 1 d . . . . .
H48A H 0.4472 0.0692 0.4300 0.045 Uiso 1 1 calc GR . . . .
H48B H 0.4479 0.1494 0.4676 0.045 Uiso 1 1 calc GR . . . .
H48C H 0.3990 0.1004 0.4856 0.045 Uiso 1 1 calc GR . . . .
C49 C 0.44218(7) 0.01212(9) 0.61213(13) 0.0240(2) Uani 1 1 d . . . . .
H49 H 0.4165 -0.0141 0.5800 0.029 Uiso 1 1 calc R . . . .
C50 C 0.46184(7) -0.01450(9) 0.69569(13) 0.0240(2) Uani 1 1 d . . . . .
C51 C 0.44014(7) -0.08160(9) 0.73819(13) 0.0240(2) Uani 1 1 d . . . . .
H51A H 0.4417 -0.1199 0.6914 0.036 Uiso 1 1 calc GR . . . .
H51B H 0.4046 -0.0735 0.7567 0.036 Uiso 1 1 calc GR . . . .
H51C H 0.4601 -0.0949 0.7941 0.036 Uiso 1 1 calc GR . . . .
C52 C 0.50033(7) 0.02354(9) 0.74080(14) 0.0240(2) Uani 1 1 d . . . . .
H52 H 0.5152 0.0050 0.7970 0.029 Uiso 1 1 calc R . . . .
C53 C 0.51756(6) 0.08826(10) 0.70515(13) 0.0223(4) Uani 1 1 d . . . . .
C54 C 0.55791(8) 0.12961(11) 0.75803(15) 0.0330(5) Uani 1 1 d . . . . .
H54A H 0.5433 0.1741 0.7814 0.049 Uiso 1 1 calc GR . . . .
H54B H 0.5864 0.1401 0.7153 0.049 Uiso 1 1 calc GR . . . .
H54C H 0.5703 0.1014 0.8116 0.049 Uiso 1 1 calc GR . . . .
C55 C 0.26887(9) 0.2500 0.65979(16) 0.0171(5) Uani 1 2 d S T P . .
C58 C 0.16673(10) 0.2500 0.7115(2) 0.0264(6) Uani 1 2 d S T P . .
H58 H 0.1323 0.2500 0.7323 0.032 Uiso 1 2 calc RS T P . .
C59 C 0.19199(7) 0.31359(10) 0.69629(13) 0.0238(4) Uani 1 1 d . . . . .
H59 H 0.1741 0.3570 0.7045 0.029 Uiso 1 1 calc R . . . .
C60 C 0.24322(6) 0.31523(9) 0.66912(12) 0.0192(4) Uani 1 1 d . . . . .
C70 C 0.26701(6) 0.38561(9) 0.64455(13) 0.0215(4) Uani 1 1 d . . . . .
C71 C 0.27386(7) 0.43917(10) 0.71297(14) 0.0254(4) Uani 1 1 d . . . . .
C72 C 0.26195(8) 0.42787(11) 0.81640(14) 0.0329(5) Uani 1 1 d . . . . .
H72A H 0.2262 0.4134 0.8233 0.049 Uiso 1 1 calc GR . . . .
H72B H 0.2677 0.4722 0.8512 0.049 Uiso 1 1 calc GR . . . .
H72C H 0.2842 0.3907 0.8419 0.049 Uiso 1 1 calc GR . . . .
C73 C 0.29174(7) 0.50576(10) 0.68441(16) 0.0319(5) Uani 1 1 d . . . . .
H73 H 0.2966 0.5415 0.7310 0.038 Uiso 1 1 calc R . . . .
C74 C 0.30255(7) 0.52154(11) 0.59069(17) 0.0349(5) Uani 1 1 d . . . . .
C75 C 0.31930(9) 0.59489(12) 0.5595(2) 0.0542(7) Uani 1 1 d . . . . .
H75A H 0.3393 0.6172 0.6100 0.081 Uiso 1 1 calc GR . . . .
H75B H 0.2892 0.6240 0.5459 0.081 Uiso 1 1 calc GR . . . .
H75C H 0.3403 0.5909 0.5023 0.081 Uiso 1 1 calc GR . . . .
C76 C 0.29626(7) 0.46794(11) 0.52452(16) 0.0337(5) Uani 1 1 d . . . . .
H76 H 0.3043 0.4774 0.4601 0.040 Uiso 1 1 calc R . . . .
C77 C 0.27857(7) 0.40060(10) 0.54910(14) 0.0266(4) Uani 1 1 d . . . . .
C78 C 0.27172(8) 0.34665(11) 0.47161(14) 0.0318(5) Uani 1 1 d . . . . .
H78A H 0.2408 0.3188 0.4837 0.048 Uiso 1 1 calc GR . . . .
H78B H 0.3014 0.3150 0.4700 0.048 Uiso 1 1 calc GR . . . .
H78C H 0.2685 0.3710 0.4106 0.048 Uiso 1 1 calc GR . . . .
N1 N 0.32064(7) 0.2500 0.63198(14) 0.0172(4) Uani 1 2 d S T P . .
N2 N 0.45159(7) 0.2500 0.67519(14) 0.0181(4) Uani 1 2 d S T P . .
N6 N 0.39174(7) 0.2500 1.03574(15) 0.0185(4) Uani 1 2 d S T P . .
O4 O 0.39843(6) 0.10540(8) 0.80241(10) 0.0374(4) Uani 1 1 d . . . . .
O5 O 0.25201(7) 0.2500 0.89298(13) 0.0301(4) Uani 1 2 d S T P . .
Co1 Co 0.35973(2) 0.2500 0.83075(2) 0.01627(10) Uani 1 2 d S T P . .
C1S C 0.59752(15) 0.2441(14) 0.1527(3) 0.039(2) Uani 0.5 1 d . U . A -1
H1SA H 0.5853 0.2721 0.2066 0.058 Uiso 0.5 1 calc GR . . A -1
H1SB H 0.5784 0.1994 0.1494 0.058 Uiso 0.5 1 calc GR . . A -1
H1SC H 0.5924 0.2709 0.0941 0.058 Uiso 0.5 1 calc DGR . . A -1
C2S C 0.65307(16) 0.2284(2) 0.1651(3) 0.0413(12) Uani 0.5 1 d . U . A -1
H2SA H 0.6575 0.1784 0.1455 0.050 Uiso 0.5 1 calc R . . A -1
H2SB H 0.6708 0.2574 0.1168 0.050 Uiso 0.5 1 calc R . . A -1
C3S C 0.68042(17) 0.2358(4) 0.2450(3) 0.045(2) Uani 0.5 1 d . U . A -1
H3SA H 0.6790 0.1884 0.2752 0.054 Uiso 0.5 1 calc R . . A -1
H3SB H 0.6594 0.2672 0.2854 0.054 Uiso 0.5 1 calc R . . A -1
C4S C 0.73469(15) 0.2608(7) 0.2613(3) 0.040(3) Uani 0.5 1 d . U . A -1
H4SA H 0.7348 0.3133 0.2645 0.048 Uiso 0.5 1 calc R . . A -1
H4SB H 0.7557 0.2467 0.2062 0.048 Uiso 0.5 1 calc R . . A -1
C5S C 0.7595(2) 0.2316(3) 0.3514(3) 0.0502(18) Uani 0.4767(14) 1 d . U . A -1
H5SA H 0.7617 0.1798 0.3471 0.075 Uiso 0.5 1 calc GR . . A -1
H5SB H 0.7387 0.2448 0.4064 0.075 Uiso 0.5 1 calc GR . . A -1
H5SC H 0.7938 0.2516 0.3582 0.075 Uiso 0.5 1 calc GR . . A -1
C6S C 0.5844 0.2535 -0.0240 0.0240(2) Uani 0.0233(14) 1 d . . . A -2
H6SA H 0.6116 0.2605 -0.0707 0.036 Uiso 0.0233(14) 1 calc DGR . . A -2
H6SB H 0.5602 0.2930 -0.0276 0.036 Uiso 0.0233(14) 1 calc DGR . . A -2
H6SC H 0.5666 0.2088 -0.0373 0.036 Uiso 0.0233(14) 1 calc DGR . . A -2
C9S C 0.6791(10) 0.252(7) 0.172(2) 0.0240(2) Uani 0.0233(14) 1 d . . . A -2
H9S H 0.7149 0.2552 0.1806 0.029 Uiso 0.0233(14) 1 calc R . . A -2
C10S C 0.6471(12) 0.246(5) 0.2500(18) 0.0240(2) Uani 0.0233(14) 1 d G . . A -2
H10S H 0.6611 0.2443 0.3120 0.029 Uiso 0.0233(14) 1 calc R . . A -2
C11S C 0.5946(11) 0.242(4) 0.2373(10) 0.0240(2) Uani 0.0233(14) 1 d G . . A -2
H11S H 0.5727 0.2375 0.2906 0.029 Uiso 0.0233(14) 1 calc R . . A -2
C12S C 0.5741(10) 0.244(4) 0.1466(11) 0.0240(2) Uani 0.0233(14) 1 d DG . . A -2
H12S H 0.5382 0.2415 0.1379 0.029 Uiso 0.0233(14) 1 calc R . . A -2
C7S C 0.6061(12) 0.2507(18) 0.0686(10) 0.0240(2) Uani 0.0233(14) 1 d G . . A -2
C8S C 0.6585(11) 0.255(5) 0.081(2) 0.0240(2) Uani 0.0233(14) 1 d G . . A -2
H8S H 0.6804 0.2591 0.0279 0.029 Uiso 0.0233(14) 1 calc R . . A -2
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'
O O 0.0106 0.0060 '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
C2 C1 Co1 118.16(16) . .
N1 C1 C2 111.4(2) . .
N1 C1 Co1 130.45(18) . .
C1 C2 H2 112.6(16) . .
N2 C2 H2 122.0(16) . .
N2 C2 C1 125.3(2) . .
O4 C4 Co1 176.17(17) . .
O5 C5 Co1 168.1(2) . .
N6 C6 Co1 176.3(2) . .
C12 C7 C12 123.6(2) . 8_565
C12 C7 N6 118.21(11) . .
C12 C7 N6 118.21(11) 8_565 .
C11 C10 H10 119.9 8_565 .
C11 C10 H10 119.9 . .
C11 C10 C11 120.3(2) 8_565 .
C10 C11 H11 119.5 . .
C10 C11 C12 121.05(17) . .
C12 C11 H11 119.5 . .
C7 C12 C22 121.33(16) . .
C11 C12 C7 117.03(17) . .
C11 C12 C22 121.62(16) . .
C23 C22 C12 120.49(15) . .
C23 C22 C29 120.33(16) . .
C29 C22 C12 119.17(16) . .
C22 C23 C24 121.70(16) . .
C25 C23 C22 118.82(16) . .
C25 C23 C24 119.48(16) . .
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 . .
C26 C25 C23 121.79(17) . .
C26 C25 H25 119.1 . .
C25 C26 C27 121.01(17) . .
C28 C26 C25 118.28(17) . .
C28 C26 C27 120.70(17) . .
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 . .
C26 C28 H28 119.0 . .
C26 C28 C29 121.98(17) . .
C29 C28 H28 119.0 . .
C22 C29 C30 121.94(17) . .
C28 C29 C22 118.73(16) . .
C28 C29 C30 119.33(16) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C36 C31 C36 121.1(2) . 8_565
C36 C31 N2 119.42(11) 8_565 .
C36 C31 N2 119.42(11) . .
C35 C34 H34 120.3 8_565 .
C35 C34 H34 120.3 . .
C35 C34 C35 119.5(2) 8_565 .
C34 C35 H35 119.3 . .
C34 C35 C36 121.35(17) . .
C36 C35 H35 119.3 . .
C31 C36 C46 121.75(15) . .
C35 C36 C31 118.33(16) . .
C35 C36 C46 119.87(15) . .
C47 C46 C36 121.47(15) . .
C47 C46 C53 119.67(16) . .
C53 C46 C36 118.84(15) . .
C46 C47 C48 122.16(16) . .
C49 C47 C46 118.90(16) . .
C49 C47 C48 118.94(16) . .
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 118.9 . .
C50 C49 C47 122.15(17) . .
C50 C49 H49 118.9 . .
C49 C50 C51 120.16(17) . .
C49 C50 C52 118.32(17) . .
C52 C50 C51 121.47(17) . .
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 . .
C50 C52 H52 119.3 . .
C50 C52 C53 121.32(17) . .
C53 C52 H52 119.3 . .
C46 C53 C54 120.46(16) . .
C52 C53 C46 119.59(16) . .
C52 C53 C54 119.94(17) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C60 C55 C60 121.7(2) . 8_565
C60 C55 N1 119.02(11) . .
C60 C55 N1 119.02(11) 8_565 .
C59 C58 H58 120.2 . .
C59 C58 H58 120.2 8_565 .
C59 C58 C59 119.7(2) 8_565 .
C58 C59 H59 119.3 . .
C58 C59 C60 121.41(17) . .
C60 C59 H59 119.3 . .
C55 C60 C70 123.33(15) . .
C59 C60 C55 117.76(16) . .
C59 C60 C70 118.75(15) . .
C71 C70 C60 121.71(16) . .
C71 C70 C77 118.99(17) . .
C77 C70 C60 119.05(16) . .
C70 C71 C72 122.45(17) . .
C73 C71 C70 119.18(19) . .
C73 C71 C72 118.37(18) . .
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 118.8 . .
C74 C73 C71 122.4(2) . .
C74 C73 H73 118.8 . .
C73 C74 C75 122.2(2) . .
C76 C74 C73 117.61(18) . .
C76 C74 C75 120.2(2) . .
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 . .
C74 C76 H76 118.8 . .
C74 C76 C77 122.3(2) . .
C77 C76 H76 118.8 . .
C70 C77 C78 122.30(17) . .
C76 C77 C70 119.45(19) . .
C76 C77 C78 118.25(18) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78B 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C1 N1 C55 124.6(2) . .
C2 N2 C31 116.2(2) . .
C6 N6 C7 172.8(2) . .
C4 Co1 C1 82.84(6) . .
C4 Co1 C1 82.84(6) 8_565 .
C4 Co1 C4 133.74(12) . 8_565
C4 Co1 C5 112.95(6) . .
C4 Co1 C5 112.95(6) 8_565 .
C4 Co1 C6 91.94(6) . .
C4 Co1 C6 91.94(6) 8_565 .
C5 Co1 C1 101.55(10) . .
C5 Co1 C6 92.01(11) . .
C6 Co1 C1 166.44(10) . .
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 H2SA 105.7 . .
C1S C2S H2SB 105.7 . .
H2SA C2S H2SB 106.1 . .
C3S C2S C1S 126.6(5) . .
C3S C2S H2SA 105.7 . .
C3S C2S H2SB 105.7 . .
C2S C3S H3SA 104.4 . .
C2S C3S H3SB 104.4 . .
C2S C3S C4S 131.3(4) . .
H3SA C3S H3SB 105.6 . .
C4S C3S H3SA 104.4 . .
C4S C3S H3SB 104.4 . .
C3S C4S H4SA 108.7 . .
C3S C4S H4SB 108.7 . .
C3S C4S C5S 114.4(6) . .
H4SA C4S H4SB 107.6 . .
C5S C4S H4SA 108.7 . .
C5S C4S H4SB 108.7 . .
C4S C5S H5SA 109.5 . .
C4S C5S H5SB 109.5 . .
C4S C5S H5SC 109.5 . .
H5SA C5S H5SB 109.5 . .
H5SA C5S H5SC 109.5 . .
H5SB C5S H5SC 109.5 . .
H6SA C6S H6SB 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
C7S C6S H6SA 109.5 . .
C7S C6S H6SB 109.5 . .
C7S C6S H6SC 109.5 . .
C10S C9S H9S 120.0 . .
C10S C9S C8S 120.0 . .
C8S C9S H9S 120.0 . .
C9S C10S H10S 120.0 . .
C11S C10S C9S 120.0 . .
C11S C10S H10S 120.0 . .
C10S C11S H11S 120.0 . .
C10S C11S C12S 120.0 . .
C12S C11S H11S 120.0 . .
C11S C12S H12S 120.0 . .
C11S C12S C7S 120.0 . .
C7S C12S H12S 120.0 . .
C12S C7S C6S 119.3(17) . .
C12S C7S C8S 120.0 . .
C8S C7S C6S 120.7(17) . .
C9S C8S H8S 120.0 . .
C7S C8S C9S 120.0 . .
C7S C8S H8S 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.499(3) .
C1 N1 1.270(3) .
C1 Co1 2.004(2) .
C2 H2 0.98(3) .
C2 N2 1.265(3) .
C4 O4 1.136(2) .
C4 Co1 1.7998(19) .
C5 O5 1.138(3) .
C5 Co1 1.835(3) .
C6 N6 1.156(3) .
C6 Co1 1.860(3) .
C7 C12 1.399(2) 8_565
C7 C12 1.399(2) .
C7 N6 1.406(3) .
C10 H10 0.9500 .
C10 C11 1.389(2) 8_565
C10 C11 1.389(2) .
C11 H11 0.9500 .
C11 C12 1.395(2) .
C12 C22 1.495(2) .
C22 C23 1.406(2) .
C22 C29 1.406(2) .
C23 C24 1.512(2) .
C23 C25 1.395(2) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25 0.9500 .
C25 C26 1.394(3) .
C26 C27 1.509(3) .
C26 C28 1.389(3) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28 0.9500 .
C28 C29 1.395(3) .
C29 C30 1.509(3) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C36 1.405(2) 8_565
C31 C36 1.405(2) .
C31 N2 1.427(3) .
C34 H34 0.9500 .
C34 C35 1.386(2) 8_565
C34 C35 1.386(2) .
C35 H35 0.9500 .
C35 C36 1.396(2) .
C36 C46 1.504(2) .
C46 C47 1.402(2) .
C46 C53 1.404(3) .
C47 C48 1.505(3) .
C47 C49 1.398(2) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49 0.9500 .
C49 C50 1.382(3) .
C50 C51 1.511(2) .
C50 C52 1.392(3) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52 0.9500 .
C52 C53 1.394(2) .
C53 C54 1.511(3) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C60 1.407(2) 8_565
C55 C60 1.407(2) .
C55 N1 1.413(3) .
C58 H58 0.9500 .
C58 C59 1.386(2) 8_565
C58 C59 1.386(2) .
C59 H59 0.9500 .
C59 C60 1.397(2) .
C60 C70 1.506(2) .
C70 C71 1.409(3) .
C70 C77 1.410(3) .
C71 C72 1.509(3) .
C71 C73 1.399(3) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73 0.9500 .
C73 C74 1.386(3) .
C74 C75 1.516(3) .
C74 C76 1.386(3) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76 0.9500 .
C76 C77 1.395(3) .
C77 C78 1.504(3) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
Co1 C4 1.7999(19) 8_565
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C1S C2S 1.496(7) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C2S C3S 1.344(6) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C3S C4S 1.517(7) .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
C4S C5S 1.530(8) .
C5S H5SA 0.9800 .
C5S H5SB 0.9800 .
C5S H5SC 0.9800 .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H6SC 0.9800 .
C6S C7S 1.426(19) .
C9S H9S 0.9500 .
C9S C10S 1.3900 .
C9S C8S 1.3900 .
C10S H10S 0.9500 .
C10S C11S 1.3900 .
C11S H11S 0.9500 .
C11S C12S 1.3900 .
C12S H12S 0.9500 .
C12S C7S 1.3900 .
C7S C8S 1.3900 .
C8S H8S 0.9500 .
