#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:38:12 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256028 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/68/7126891.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_7126891
loop_
_publ_author_name
'Spentzos, Ariana Z.'
'Gau, Michael R.'
'Carroll, Patrick J.'
'Tomson, Neil C.'
_publ_section_title
;
 Unusual cyanide and methyl binding modes at a dicobalt macrocycle
 following acetonitrile C-C bond activation.
;
_journal_issue                   67
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9675
_journal_page_last               9678
_journal_paper_doi               10.1039/d0cc03521a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'2(C39 H64 Co2 N7 P2), 2(C F3 O3 S), 2(C6 H5 F), (C5 H12)'
_chemical_formula_sum            'C97 H150 Co4 F8 N14 O6 P4 S2'
_chemical_formula_weight         2184.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-06 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.833(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.620(4)
_cell_length_b                   21.110(4)
_cell_length_c                   12.650(2)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.63
_cell_volume                     5436.8(17)
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX2 v2018.1-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            82772
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.580
_diffrn_reflns_theta_min         1.390
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       plank
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Flack x determined using 3854 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         10823
_refine_ls_number_restraints     287
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0354
_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)+(0.0585P)²+5.3801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0912
_reflns_Friedel_coverage         0.683
_reflns_Friedel_fraction_full    0.754
_reflns_Friedel_fraction_max     0.680
_reflns_number_gt                10211
_reflns_number_total             10823
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03521a2.cif
_cod_data_source_block           3623
_cod_depositor_comments
'Adding full bibliography for 7126890--7126893.cif.'
_cod_database_code               7126891
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.941
_shelx_estimated_absorpt_t_min   0.724
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -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
Co1 Co 0.47767(3) 0.500000 0.45235(5) 0.01251(14) Uani 1 2 d S T P . .
Co2 Co 0.66984(3) 0.500000 0.79231(6) 0.01515(15) Uani 1 2 d S T P . .
P1 P 0.47942(6) 0.500000 0.28056(11) 0.0156(3) Uani 1 2 d S T P A .
P2 P 0.76444(7) 0.500000 0.78286(13) 0.0203(3) Uani 1 2 d S T P . .
N1 N 0.46577(14) 0.41174(14) 0.4688(3) 0.0143(6) Uani 1 1 d . . . . .
N2 N 0.3905(2) 0.500000 0.4072(4) 0.0166(9) Uani 1 2 d S T P A .
N3 N 0.6944(2) 0.500000 0.9489(4) 0.0169(9) Uani 1 2 d S T P . .
N4 N 0.65984(14) 0.41112(14) 0.8129(3) 0.0165(6) Uani 1 1 d . . . . .
N5 N 0.5692(3) 0.500000 0.5467(4) 0.0184(10) Uani 0.5 2 d S T P A 1
C6* C 0.6166(2) 0.500000 0.6267(5) 0.0187(10) Uani 0.5 2 d S T P A 1
N6 N 0.6166(2) 0.500000 0.6267(5) 0.0187(10) Uani 0.5 2 d S T P A 2
C5* C 0.5692(3) 0.500000 0.5467(4) 0.0184(10) Uani 0.5 2 d S T P A 2
C1 C 0.40397(18) 0.39179(17) 0.4228(3) 0.0167(7) Uani 1 1 d . . . . .
C2 C 0.35747(17) 0.44335(17) 0.3865(3) 0.0175(7) Uani 1 1 d . . . . .
C3 C 0.28997(18) 0.44264(18) 0.3430(3) 0.0192(7) Uani 1 1 d . . . . .
H3 H 0.267323 0.403398 0.330131 0.023 Uiso 1 1 calc R . . . .
C4 C 0.2544(3) 0.500000 0.3177(5) 0.0212(11) Uani 1 2 d S T P . .
C5 C 0.7510(3) 0.500000 1.1939(5) 0.0236(12) Uani 1 2 d S T P . .
C6 C 0.73456(18) 0.4429(2) 1.1295(3) 0.0225(8) Uani 1 1 d . . . . .
H6 H 0.742991 0.403646 1.170245 0.027 Uiso 1 1 calc R . . . .
C7 C 0.70617(17) 0.44315(18) 1.0072(3) 0.0183(7) Uani 1 1 d . . . . .
C8 C 0.68478(18) 0.39127(17) 0.9246(3) 0.0185(7) Uani 1 1 d . . . . .
C9 C 0.63003(17) 0.36663(17) 0.7138(3) 0.0174(7) Uani 1 1 d . . . . .
H9a H 0.642645 0.322757 0.742401 0.021 Uiso 1 1 calc R . . . .
H9b H 0.646853 0.375631 0.655042 0.021 Uiso 1 1 calc R . . . .
C10 C 0.55430(17) 0.37258(17) 0.6554(3) 0.0160(7) Uani 1 1 d . . . . .
H10a H 0.536079 0.339202 0.687663 0.019 Uiso 1 1 calc R . . . .
H10b H 0.542356 0.414053 0.677129 0.019 Uiso 1 1 calc R . . . .
C11 C 0.52162(18) 0.36702(17) 0.5203(3) 0.0166(7) Uani 1 1 d . . . . .
H11a H 0.554228 0.376610 0.489888 0.020 Uiso 1 1 calc R . . . .
H11b H 0.505752 0.323164 0.497106 0.020 Uiso 1 1 calc R . . . .
C12 C 0.38358(19) 0.32284(18) 0.4077(4) 0.0220(8) Uani 1 1 d . . . . .
H12a H 0.398212 0.302472 0.353551 0.033 Uiso 1 1 calc GR . . . .
H12b H 0.335647 0.319956 0.375610 0.033 Uiso 1 1 calc GR . . . .
H12c H 0.403666 0.301459 0.483993 0.033 Uiso 1 1 calc GR . . . .
C13 C 0.1795(3) 0.500000 0.2734(6) 0.0289(13) Uani 1 2 d S T P . .
C14 C 0.1645(4) 0.4719(5) 0.3719(8) 0.037(2) Uani 0.5 1 d . U . . .
H14a H 0.178055 0.502066 0.437240 0.056 Uiso 1 2 calc R . . . .
H14b H 0.117286 0.463781 0.341340 0.056 Uiso 0.5 1 calc R . . . .
H14c H 0.188701 0.432151 0.399724 0.056 Uiso 0.5 1 calc R . . . .
C15 C 0.1486(4) 0.4523(5) 0.1673(8) 0.034(2) Uani 0.5 1 d . U . . .
H15a H 0.149619 0.471220 0.097272 0.051 Uiso 0.5 1 calc R . . . .
H15b H 0.174021 0.412885 0.186892 0.051 Uiso 0.5 1 calc R . . . .
H15c H 0.103080 0.443246 0.151644 0.051 Uiso 0.5 1 calc R . . . .
C16 C 0.1491(5) 0.5641(6) 0.2413(16) 0.063(4) Uani 0.5 1 d . U . . .
H16a H 0.183028 0.596592 0.277053 0.095 Uiso 0.5 1 calc R . . . .
H16b H 0.128732 0.568962 0.155740 0.095 Uiso 0.5 1 calc R . . . .
H16c H 0.115566 0.568962 0.270202 0.095 Uiso 0.5 1 calc R . . . .
C17 C 0.7824(3) 0.500000 1.3276(6) 0.0446(19) Uani 1 2 d DS T P . .
C18 C 0.7297(5) 0.5289(5) 1.3649(9) 0.042(2) Uani 0.5 1 d D U . . .
H18a H 0.691026 0.501358 1.336822 0.063 Uiso 1 2 calc R . . . .
H18b H 0.748728 0.532106 1.450680 0.063 Uiso 0.5 1 calc R . . . .
H18c H 0.716878 0.571143 1.330296 0.063 Uiso 0.5 1 calc R . . . .
C19 C 0.8350(6) 0.5570(6) 1.3677(11) 0.047(3) Uani 0.5 1 d D U . . .
H19a H 0.863793 0.552651 1.328479 0.070 Uiso 0.5 1 calc R . . . .
H19b H 0.811767 0.597600 1.345965 0.070 Uiso 0.5 1 calc R . . . .
H19c H 0.861385 0.555411 1.452968 0.070 Uiso 0.5 1 calc R . . . .
C20 C 0.8148(5) 0.4434(5) 1.3893(9) 0.033(3) Uani 0.5 1 d D U . . .
H20a H 0.791292 0.406097 1.344488 0.050 Uiso 0.5 1 calc R . . . .
H20b H 0.860095 0.442753 1.398397 0.050 Uiso 0.5 1 calc R . . . .
H20c H 0.815022 0.442753 1.466920 0.050 Uiso 0.5 1 calc R . . . .
C21 C 0.6913(2) 0.32343(18) 0.9630(4) 0.0230(8) Uani 1 1 d . . . . .
H21a H 0.648953 0.301944 0.921340 0.035 Uiso 1 1 calc GR . . . .
H21b H 0.704701 0.321534 1.047757 0.035 Uiso 1 1 calc GR . . . .
H21c H 0.724439 0.302459 0.944892 0.035 Uiso 1 1 calc GR . . . .
C22 C 0.5594(3) 0.500000 0.2779(6) 0.0285(13) Uani 1 2 d S T P . .
H22a H 0.585808 0.535357 0.325238 0.043 Uiso 0.5 1 calc R . . A -1
H22b H 0.582034 0.459980 0.310266 0.043 Uiso 0.5 1 calc R . . A -1
H22c H 0.553417 0.504663 0.196738 0.043 Uiso 0.5 1 calc R . . A -1
C23 C 0.4381(2) 0.4323(2) 0.1896(4) 0.0268(9) Uani 1 1 d . . . . .
H23a H 0.457383 0.393063 0.232067 0.040 Uiso 1 1 calc R . . A .
H23b H 0.391244 0.433623 0.170929 0.040 Uiso 1 1 calc R . . . .
H23c H 0.443270 0.433624 0.116634 0.040 Uiso 1 1 calc R . . . .
C24 C 0.8316(4) 0.4684(5) 0.9191(8) 0.036(2) Uani 0.5 1 d . . . . .
H24a H 0.817787 0.428105 0.939767 0.054 Uiso 0.5 1 calc R . . A .
H24b H 0.870833 0.461630 0.906360 0.054 Uiso 0.5 1 calc R . . . .
H24c H 0.841533 0.498814 0.983181 0.054 Uiso 1 2 calc R . . . .
C25 C 0.7969(5) 0.5730(5) 0.7570(11) 0.039(2) Uani 0.5 1 d . . . . .
H25a H 0.775019 0.608835 0.774449 0.059 Uiso 0.5 1 calc R . . A .
H25b H 0.844227 0.575051 0.807908 0.059 Uiso 0.5 1 calc R . . . .
H25c H 0.789265 0.575050 0.674643 0.059 Uiso 0.5 1 calc R . . . .
C26 C 0.7693(6) 0.4456(5) 0.6731(11) 0.042(2) Uani 0.5 1 d . . . . .
H26a H 0.752447 0.403879 0.680565 0.062 Uiso 0.5 1 calc R . . A .
H26b H 0.742994 0.462337 0.594102 0.062 Uiso 0.5 1 calc R . . . .
H26c H 0.815198 0.441489 0.686270 0.062 Uiso 0.5 1 calc R . . . .
Co1' Co 0.33820(2) 0.39045(2) 0.87189(4) 0.01395(11) Uani 1 1 d . . . . .
P1' P 0.28219(5) 0.33730(5) 0.70876(8) 0.0195(2) Uani 1 1 d . . . . .
N1' N 0.42370(14) 0.39119(14) 0.8774(3) 0.0145(6) Uani 1 1 d . . . . .
N2' N 0.37565(14) 0.32858(14) 0.9790(3) 0.0149(6) Uani 1 1 d . . . . .
N3' N 0.27809(14) 0.39000(14) 0.9408(3) 0.0164(6) Uani 1 1 d . . . . .
N4' N 0.31587(16) 0.47296(17) 0.8078(3) 0.0192(7) Uani 0.5 1 d . . . . .
C4" C 0.31587(16) 0.47296(17) 0.8078(3) 0.0192(7) Uani 0.5 1 d . . . . .
C1' C 0.46463(17) 0.34583(17) 0.9404(3) 0.0166(7) Uani 1 1 d . . . . .
C2' C 0.43670(17) 0.30660(17) 1.0003(3) 0.0166(7) Uani 1 1 d . . . . .
C3' C 0.46288(18) 0.25476(17) 1.0739(3) 0.0188(7) Uani 1 1 d . . . . .
H3' H 0.505136 0.239338 1.088044 0.023 Uiso 1 1 calc R . . . .
C4' C 0.42741(18) 0.22500(17) 1.1275(3) 0.0209(8) Uani 1 1 d D . . . .
C5' C 0.36672(18) 0.25180(18) 1.1097(3) 0.0185(7) Uani 1 1 d . . . . .
H5' H 0.342436 0.233543 1.147230 0.022 Uiso 1 1 calc R . . . .
C6' C 0.34187(17) 0.30456(17) 1.0381(3) 0.0156(7) Uani 1 1 d . . . . .
C7' C 0.28487(17) 0.34272(17) 1.0147(3) 0.0158(7) Uani 1 1 d . . . . .
C8' C 0.22729(17) 0.43884(17) 0.9169(4) 0.0184(7) Uani 1 1 d . . . . .
H8a' H 0.193494 0.422936 0.940225 0.022 Uiso 1 1 calc R . . . .
H8b' H 0.205610 0.448250 0.831769 0.022 Uiso 1 1 calc R . . . .
C9' C 0.2585(2) 0.500000 0.9861(5) 0.0168(10) Uani 1 2 d S T P . .
H9a' H 0.253719 0.499999 1.060288 0.020 Uiso 1 2 calc RS T P . .
H9b' H 0.306049 0.500001 1.006764 0.020 Uiso 1 2 calc RS T P . .
C10' C 0.4669(2) 0.500000 0.8908(5) 0.0174(10) Uani 1 2 d S T P . .
H10a' H 0.447830 0.500001 0.947925 0.021 Uiso 1 2 calc RS T P . .
H10b' H 0.515291 0.500000 0.935703 0.021 Uiso 1 2 calc RS T P . .
C11' C 0.44542(18) 0.43884(17) 0.8162(3) 0.0178(7) Uani 1 1 d . . . . .
H11a' H 0.409030 0.448489 0.738479 0.021 Uiso 1 1 calc R . . . .
H11b' H 0.482651 0.421838 0.803598 0.021 Uiso 1 1 calc R . . . .
C12' C 0.53359(19) 0.33721(19) 0.9536(4) 0.0233(8) Uani 1 1 d . . . . .
H12a' H 0.532152 0.321027 0.879937 0.035 Uiso 1 1 calc GR . . . .
H12b' H 0.556970 0.306962 1.016995 0.035 Uiso 1 1 calc GR . . . .
H12c' H 0.556520 0.378017 0.972556 0.035 Uiso 1 1 calc GR . . . .
C13' C 0.45430(19) 0.16522(17) 1.2043(4) 0.0351(11) Uani 1 1 d D . . . .
C14' C 0.5158(3) 0.1875(4) 1.3126(6) 0.041(3) Uani 0.45 1 d G U . B 1
H14a' H 0.547636 0.205132 1.287344 0.061 Uiso 0.45 1 calc GR . . B 1
H14b' H 0.535527 0.151390 1.364982 0.061 Uiso 0.45 1 calc GR . . B 1
H14c' H 0.503363 0.220017 1.354386 0.061 Uiso 0.45 1 calc GR . . B 1
C15' C 0.4741(4) 0.1152(3) 1.1371(7) 0.037(3) Uani 0.45 1 d G U . B 1
H15a' H 0.436043 0.104946 1.063126 0.055 Uiso 0.45 1 calc GR . . B 1
H15b' H 0.489211 0.076789 1.185015 0.055 Uiso 0.45 1 calc GR . . B 1
H15c' H 0.509502 0.131922 1.120370 0.055 Uiso 0.45 1 calc GR . . B 1
C16' C 0.4049(3) 0.1362(4) 1.2441(8) 0.044(3) Uani 0.45 1 d G U . B 1
H16a' H 0.399832 0.164360 1.301198 0.065 Uiso 0.45 1 calc GR . . B 1
H16b' H 0.421023 0.094839 1.280540 0.065 Uiso 0.45 1 calc GR . . B 1
H16c' H 0.362288 0.130817 1.175923 0.065 Uiso 0.45 1 calc GR . . B 1
C14" C 0.4603(4) 0.1725(4) 1.3193(6) 0.044(2) Uani 0.55 1 d D U . B 2
H14a" H 0.493758 0.204606 1.360827 0.065 Uiso 0.55 1 calc GR . . B 2
H14b" H 0.473297 0.132062 1.361149 0.065 Uiso 0.55 1 calc GR . . B 2
H14c" H 0.418068 0.185990 1.315973 0.065 Uiso 0.55 1 calc GR . . B 2
C15" C 0.5105(4) 0.1355(4) 1.1876(8) 0.047(3) Uani 0.55 1 d DG U . B 2
H15a" H 0.498860 0.132482 1.103516 0.071 Uiso 0.55 1 calc GR . . B 2
H15b" H 0.519156 0.092983 1.222251 0.071 Uiso 0.55 1 calc GR . . B 2
H15c" H 0.549927 0.161702 1.226201 0.071 Uiso 0.55 1 calc GR . . B 2
C16" C 0.3913(3) 0.1141(4) 1.1327(7) 0.040(2) Uani 0.55 1 d DG U . B 2
H16a" H 0.350238 0.132687 1.126608 0.059 Uiso 0.55 1 calc GR . . B 2
H16b" H 0.399733 0.074180 1.176418 0.059 Uiso 0.55 1 calc GR . . B 2
H16c" H 0.387627 0.105957 1.053792 0.059 Uiso 0.55 1 calc GR . . B 2
C17' C 0.24216(18) 0.33192(18) 1.0760(4) 0.0206(8) Uani 1 1 d . . . . .
H17a' H 0.245322 0.368424 1.126057 0.031 Uiso 1 1 calc GR . . . .
H17b' H 0.256708 0.293676 1.124474 0.031 Uiso 1 1 calc GR . . . .
H17c' H 0.196495 0.326599 1.017604 0.031 Uiso 1 1 calc GR . . . .
C18' C 0.2681(3) 0.2553(2) 0.7344(5) 0.0421(12) Uani 1 1 d . . . . .
H18a' H 0.310215 0.234972 0.783264 0.063 Uiso 1 1 calc GR . . . .
H18b' H 0.246829 0.233092 0.659127 0.063 Uiso 1 1 calc GR . . . .
H18c' H 0.239727 0.253685 0.774806 0.063 Uiso 1 1 calc GR . . . .
C19' C 0.3225(2) 0.3306(3) 0.6130(4) 0.0379(12) Uani 1 1 d . . . . .
H19a' H 0.327593 0.372829 0.585845 0.057 Uiso 1 1 calc GR . . . .
H19b' H 0.295881 0.304125 0.545188 0.057 Uiso 1 1 calc GR . . . .
H19c' H 0.365853 0.311206 0.656122 0.057 Uiso 1 1 calc GR . . . .
C20' C 0.2000(2) 0.3647(3) 0.6117(5) 0.0472(13) Uani 1 1 d . . . . .
H20a' H 0.172303 0.363497 0.653370 0.071 Uiso 1 1 calc GR . . . .
H20b' H 0.181172 0.337229 0.542471 0.071 Uiso 1 1 calc GR . . . .
H20c' H 0.202349 0.408290 0.586901 0.071 Uiso 1 1 calc GR . . . .
S1 S 0.68493(16) 0.24930(15) 0.2655(3) 0.0292(9) Uani 0.6 1 d . U . C 1
F1 F 0.6925(2) 0.31929(19) 0.4459(3) 0.0657(18) Uani 0.6 1 d G U . C 1
F2 F 0.6139(2) 0.34642(17) 0.2781(4) 0.0723(19) Uani 0.6 1 d G U . C 1
F3 F 0.6040(2) 0.2631(2) 0.3660(4) 0.079(2) Uani 0.6 1 d G U . C 1
O1 O 0.7173(2) 0.19949(16) 0.3495(4) 0.0351(15) Uani 0.6 1 d G U . C 1
O2 O 0.7286(2) 0.2941(2) 0.2496(4) 0.0329(14) Uani 0.6 1 d G U . C 1
O3 O 0.6280(2) 0.2303(2) 0.1588(3) 0.0357(19) Uani 0.6 1 d G U . C 1
C28 C 0.64703(16) 0.29686(14) 0.3425(3) 0.048(2) Uani 0.6 1 d G U . C 1
S1' S 0.6891(2) 0.2598(2) 0.2770(4) 0.0203(11) Uani 0.4 1 d . U . D 2
F1' F 0.6445(3) 0.3776(2) 0.2509(7) 0.082(3) Uani 0.4 1 d G U . D 2
F2' F 0.6016(3) 0.3160(3) 0.3337(8) 0.127(5) Uani 0.4 1 d G U . D 2
F3' F 0.7014(4) 0.3496(3) 0.4323(6) 0.102(4) Uani 0.4 1 d G U . D 2
O1' O 0.7484(2) 0.2844(3) 0.2748(6) 0.020(2) Uani 0.4 1 d G U . D 2
O2' O 0.6351(3) 0.2460(3) 0.1629(5) 0.025(2) Uani 0.4 1 d G U . D 2
O3' O 0.6997(4) 0.2144(2) 0.3689(6) 0.070(4) Uani 0.4 1 d G U . D 2
C28' C 0.6577(2) 0.3291(2) 0.3258(5) 0.062(3) Uani 0.4 1 d G U . D 2
F4 F 0.61568(18) 0.18740(18) 0.7905(3) 0.0636(9) Uani 1 1 d . . . . .
C29 C 0.5499(3) 0.1835(2) 0.7552(5) 0.0434(12) Uani 1 1 d . . . . .
C30 C 0.5277(3) 0.1820(3) 0.8402(5) 0.0512(14) Uani 1 1 d . . . . .
H30 H 0.557243 0.183812 0.921258 0.061 Uiso 1 1 calc R . . . .
C31 C 0.4606(3) 0.1778(3) 0.8033(5) 0.0542(15) Uani 1 1 d . . . . .
H31 H 0.443619 0.176811 0.859969 0.065 Uiso 1 1 calc R . . . .
C32 C 0.4171(3) 0.1748(3) 0.6831(6) 0.0515(14) Uani 1 1 d . . . . .
H32 H 0.371100 0.171725 0.658456 0.062 Uiso 1 1 calc R . . . .
C33 C 0.4423(3) 0.1766(2) 0.6015(5) 0.0473(14) Uani 1 1 d . . . . .
H33 H 0.413328 0.174492 0.520175 0.057 Uiso 1 1 calc R . . . .
C34 C 0.5087(3) 0.1813(2) 0.6368(5) 0.0452(13) Uani 1 1 d . . . . .
H34 H 0.525934 0.182947 0.580496 0.054 Uiso 1 1 calc R . . . .
C35 C 0.4895(6) 0.000000 0.8815(11) 0.077(3) Uani 1 2 d DS T P . .
H35a H 0.453380 0.027935 0.832182 0.116 Uiso 0.5 1 calc GR . . E -1
H35b H 0.508529 0.015213 0.962763 0.116 Uiso 0.5 1 calc GR . . E -1
H35c H 0.472824 -0.043148 0.878222 0.116 Uiso 0.5 1 calc GR . . E -1
C36 C 0.5403(5) 0.000000 0.8382(9) 0.085(4) Uani 1 2 d DS T P . .
H36a H 0.568469 -0.037930 0.868428 0.102 Uiso 0.5 1 calc R . . . .
H36b H 0.568469 0.037930 0.868428 0.102 Uiso 0.5 1 calc R . . . .
C37 C 0.5105(5) 0.000000 0.7058(8) 0.083(4) Uani 1 2 d DS T P . .
H37a H 0.482111 0.037839 0.676482 0.100 Uiso 0.5 1 calc R . . . .
H37b H 0.482111 -0.037839 0.676482 0.100 Uiso 0.5 1 calc R . . . .
C38 C 0.5599(5) 0.000000 0.6550(10) 0.097(4) Uani 1 2 d DS T P . .
H38a H 0.588318 -0.037783 0.685017 0.116 Uiso 0.5 1 calc R . . . .
H38b H 0.588318 0.037783 0.685017 0.116 Uiso 0.5 1 calc R . . . .
C39 C 0.5320(8) 0.000000 0.5214(10) 0.129(7) Uani 1 2 d DS T P . .
H39a H 0.557648 -0.028829 0.496920 0.193 Uiso 0.5 1 calc GR . . F -1
H39b H 0.534150 0.042935 0.493844 0.193 Uiso 0.5 1 calc GR . . F -1
H39c H 0.486125 -0.014106 0.487557 0.193 Uiso 0.5 1 calc GR . . F -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 P1 99.96(9) . . ?
N1 Co1 P1 99.96(9) 2_565 . ?
N1 Co1 N1 155.41(18) 2_565 . ?
N2 Co1 P1 100.13(15) . . ?
N2 Co1 N1 81.21(9) . 2_565 ?
N2 Co1 N1 81.21(9) . . ?
N2 Co1 N5 161.9(2) . . ?
N2 Co1 C5* 161.9(2) . . ?
N5 Co1 P1 97.93(16) . . ?
N5 Co1 N1 95.70(9) . . ?
N5 Co1 N1 95.70(9) . 2_565 ?
C5* Co1 P1 97.93(16) . . ?
C5* Co1 N1 95.70(9) . . ?
N3 Co2 P2 102.61(15) . . ?
N3 Co2 N4 81.36(10) . 2_565 ?
N3 Co2 N4 81.35(10) . . ?
N3 Co2 C6* 161.4(2) . . ?
N3 Co2 N6 161.4(2) . . ?
N4 Co2 P2 100.52(9) 2_565 . ?
N4 Co2 P2 100.52(9) . . ?
N4 Co2 N4 155.20(19) . 2_565 ?
C6* Co2 P2 95.95(15) . . ?
C6* Co2 N4 95.37(10) . . ?
C6* Co2 N4 95.37(10) . 2_565 ?
N6 Co2 P2 95.95(15) . . ?
N6 Co2 N4 95.37(10) . . ?
C22 P1 Co1 117.7(2) . . ?
C23 P1 Co1 113.66(15) 2_565 . ?
C23 P1 Co1 113.66(15) . . ?
C23 P1 C22 103.2(2) . . ?
C23 P1 C22 103.2(2) 2_565 . ?
C23 P1 C23 103.7(3) . 2_565 ?
C24 P2 Co2 111.9(3) . . ?
C24 P2 Co2 111.9(3) 2_565 . ?
C24 P2 C24 42.1(6) 2_565 . ?
C25 P2 Co2 119.7(3) . . ?
C25 P2 Co2 119.7(3) 2_565 . ?
C25 P2 C24 104.1(5) 2_565 2_565 ?
C25 P2 C24 68.1(5) 2_565 . ?
C25 P2 C24 68.1(5) . 2_565 ?
C25 P2 C24 104.1(5) . . ?
C25 P2 C25 118.1(7) . 2_565 ?
C25 P2 C26 33.3(5) . 2_565 ?
C25 P2 C26 103.6(5) . . ?
C25 P2 C26 33.3(5) 2_565 . ?
C25 P2 C26 103.6(5) 2_565 2_565 ?
C26 P2 Co2 114.9(3) 2_565 . ?
C26 P2 Co2 114.9(3) . . ?
C26 P2 C24 129.1(5) . 2_565 ?
C26 P2 C24 100.5(5) 2_565 2_565 ?
C26 P2 C24 129.1(5) 2_565 . ?
C26 P2 C24 100.5(5) . . ?
C26 P2 C26 77.2(7) . 2_565 ?
C1 N1 Co1 115.7(2) . . ?
C1 N1 C11 121.6(3) . . ?
C11 N1 Co1 122.5(2) . . ?
C2 N2 Co1 119.4(2) 2_565 . ?
C2 N2 Co1 119.4(2) . . ?
C2 N2 C2 121.1(4) 2_565 . ?
C7 N3 Co2 118.9(2) . . ?
C7 N3 Co2 118.9(2) 2_565 . ?
C7 N3 C7 122.0(5) 2_565 . ?
C8 N4 Co2 115.3(3) . . ?
C8 N4 C9 121.6(3) . . ?
C9 N4 Co2 123.0(2) . . ?
C6* N5 Co1 159.4(5) . . ?
N5 C6* Co2 154.1(5) . . ?
C5* N6 Co2 154.1(5) . . ?
N6 C5* Co1 159.4(5) . . ?
N1 C1 C2 112.5(3) . . ?
N1 C1 C12 124.4(3) . . ?
C2 C1 C12 123.1(3) . . ?
N2 C2 C1 109.6(3) . . ?
N2 C2 C3 120.1(4) . . ?
C3 C2 C1 130.2(3) . . ?
C2 C3 C4 120.2(4) . . ?
C3 C4 C3 118.3(5) 2_565 . ?
C3 C4 C13 120.8(2) . . ?
C3 C4 C13 120.8(2) 2_565 . ?
C6 C5 C6 117.4(5) . 2_565 ?
C6 C5 C17 121.3(3) 2_565 . ?
C6 C5 C17 121.3(3) . . ?
C7 C6 C5 121.0(4) . . ?
N3 C7 C6 119.2(4) . . ?
N3 C7 C8 110.5(3) . . ?
C6 C7 C8 130.4(4) . . ?
N4 C8 C7 112.3(3) . . ?
N4 C8 C21 125.2(4) . . ?
C7 C8 C21 122.4(3) . . ?
N4 C9 C10 110.8(3) . . ?
C11 C10 C9 114.8(3) . . ?
N1 C11 C10 110.1(3) . . ?
C4 C13 C14 107.5(5) . . ?
C4 C13 C14 107.5(5) . 2_565 ?
C4 C13 C15 108.7(4) . . ?
C4 C13 C15 108.7(4) . 2_565 ?
C14 C13 C14 45.1(8) 2_565 . ?
C14 C13 C15 139.5(6) . 2_565 ?
C14 C13 C15 105.7(5) . . ?
C14 C13 C15 105.7(5) 2_565 2_565 ?
C14 C13 C15 139.5(6) 2_565 . ?
C15 C13 C15 79.3(9) . 2_565 ?
C16 C13 C4 113.8(5) . . ?
C16 C13 C4 113.8(5) 2_565 . ?
C16 C13 C14 68.5(8) . 2_565 ?
C16 C13 C14 68.5(8) 2_565 . ?
C16 C13 C14 109.2(8) 2_565 2_565 ?
C16 C13 C14 109.2(8) . . ?
C16 C13 C15 111.5(9) . . ?
C16 C13 C15 111.5(9) 2_565 2_565 ?
C16 C13 C15 37.7(7) . 2_565 ?
C16 C13 C15 37.7(7) 2_565 . ?
C16 C13 C16 130.2(10) 2_565 . ?
C13 C14 C16 54.3(6) . 2_565 ?
C13 C15 C15 50.3(4) . 2_565 ?
C5 C17 C18 106.5(5) . . ?
C5 C17 C18 106.5(6) . 2_565 ?
C5 C17 C19 105.9(6) . . ?
C5 C17 C19 105.9(6) . 2_565 ?
C18 C17 C18 45.4(8) 2_565 . ?
C18 C17 C19 138.0(7) 2_565 . ?
C18 C17 C19 138.0(7) . 2_565 ?
C18 C17 C19 99.6(7) 2_565 2_565 ?
C18 C17 C19 99.6(7) . . ?
C19 C17 C19 96.7(11) . 2_565 ?
C20 C17 C5 118.9(6) . . ?
C20 C17 C5 118.9(5) 2_565 . ?
C20 C17 C18 115.4(7) . . ?
C20 C17 C18 77.9(6) . 2_565 ?
C20 C17 C18 115.4(7) 2_565 2_565 ?
C20 C17 C18 77.9(6) 2_565 . ?
C20 C17 C19 108.5(7) 2_565 2_565 ?
C20 C17 C19 22.8(5) . 2_565 ?
C20 C17 C19 108.5(7) . . ?
C20 C17 C19 22.8(5) 2_565 . ?
C20 C17 C20 112.1(10) 2_565 . ?
C17 C18 C20 47.8(4) . 2_565 ?
H20b C20 C17 109.5 . . ?
N1' Co1' P1' 101.47(10) . . ?
N1' Co1' N3' 153.84(13) . . ?
N2' Co1' P1' 103.01(10) . . ?
N2' Co1' N1' 80.90(13) . . ?
N2' Co1' N3' 81.26(13) . . ?
N2' Co1' N4' 159.50(14) . . ?
N3' Co1' P1' 101.08(10) . . ?
N4' Co1' P1' 97.49(11) . . ?
N4' Co1' N1' 94.89(13) . . ?
N4' Co1' N3' 95.16(14) . . ?
C18' P1' Co1' 113.11(17) . . ?
C18' P1' C20' 102.6(3) . . ?
C19' P1' Co1' 114.52(15) . . ?
C19' P1' C18' 102.9(2) . . ?
C19' P1' C20' 103.7(3) . . ?
C20' P1' Co1' 118.17(18) . . ?
C1' N1' Co1' 116.5(2) . . ?
C1' N1' C11' 120.1(3) . . ?
C11' N1' Co1' 123.4(2) . . ?
C2' N2' Co1' 119.7(2) . . ?
C2' N2' C6' 121.3(3) . . ?
C6' N2' Co1' 118.9(2) . . ?
C7' N3' Co1' 116.0(2) . . ?
C7' N3' C8' 120.7(3) . . ?
C8' N3' Co1' 123.4(2) . . ?
N4' N4' Co1' 156.84(11) 2_565 . ?
N1' C1' C2' 112.3(3) . . ?
N1' C1' C12' 124.8(3) . . ?
C2' C1' C12' 122.9(3) . . ?
N2' C2' C1' 109.8(3) . . ?
N2' C2' C3' 119.8(3) . . ?
C3' C2' C1' 130.4(3) . . ?
C2' C3' C4' 120.6(3) . . ?
C3' C4' C5' 117.7(3) . . ?
C3' C4' C13' 121.2(3) . . ?
C5' C4' C13' 121.1(3) . . ?
C6' C5' C4' 121.0(3) . . ?
N2' C6' C5' 119.1(3) . . ?
N2' C6' C7' 110.0(3) . . ?
C5' C6' C7' 130.9(3) . . ?
N3' C7' C6' 112.6(3) . . ?
N3' C7' C17' 125.2(3) . . ?
C6' C7' C17' 122.1(3) . . ?
N3' C8' C9' 110.2(3) . . ?
C8' C9' C8' 113.1(4) 2_565 . ?
C11' C10' C11' 113.1(4) 2_565 . ?
N1' C11' C10' 109.6(3) . . ?
C4' C13' C16" 100.0(4) . . ?
C14' C13' C4' 105.4(4) . . ?
C15' C13' C4' 110.0(4) . . ?
C15' C13' C14' 109.5 . . ?
C15' C13' C16' 109.5 . . ?
C16' C13' C4' 112.8(4) . . ?
C16' C13' C14' 109.5 . . ?
C14" C13' C4' 113.2(5) . . ?
C14" C13' C15" 118.7(4) . . ?
C14" C13' C16" 107.5(4) . . ?
C15" C13' C4' 112.0(4) . . ?
C15" C13' C16" 102.9(3) . . ?
O1 S1 O3 116.1 . . ?
O1 S1 C28 102.1 . . ?
O2 S1 O1 114.9 . . ?
O2 S1 O3 115.7 . . ?
O2 S1 C28 102.7 . . ?
O3 S1 C28 102.2 . . ?
F1 C28 S1 111.6 . . ?
F2 C28 S1 111.6 . . ?
F2 C28 F1 107.7 . . ?
F2 C28 F3 106.5 . . ?
F3 C28 S1 112.1 . . ?
F3 C28 F1 107.1 . . ?
O1' S1' O2' 115.8 . . ?
O1' S1' C28' 102.6 . . ?
O2' S1' C28' 102.2 . . ?
O3' S1' O1' 115.0 . . ?
O3' S1' O2' 116.0 . . ?
O3' S1' C28' 102.1 . . ?
F1' C28' S1' 111.6 . . ?
F1' C28' F2' 106.5 . . ?
F1' C28' F3' 107.5 . . ?
F2' C28' S1' 112.1 . . ?
F2' C28' F3' 107.3 . . ?
F3' C28' S1' 111.5 . . ?
F4 C29 C30 117.9(5) . . ?
F4 C29 C34 119.1(5) . . ?
C30 C29 C34 123.1(6) . . ?
C29 C30 C31 117.4(6) . . ?
C30 C31 C32 121.0(6) . . ?
C33 C32 C31 119.0(6) . . ?
C34 C33 C32 120.6(5) . . ?
C33 C34 C29 118.9(5) . . ?
C35 C36 C37 111.6(9) . . ?
C36 C37 C38 114.5(9) . . ?
C37 C38 C39 116.4(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P1 2.1907(15) . ?
Co1 N1 1.907(3) . ?
Co1 N1 1.907(3) 2_565 ?
Co1 N2 1.798(4) . ?
Co1 N5 1.886(5) . ?
Co1 C5* 1.886(5) . ?
Co2 P2 2.1946(16) . ?
Co2 N3 1.810(5) . ?
Co2 N4 1.921(3) 2_565 ?
Co2 N4 1.921(3) . ?
Co2 C6* 1.908(5) . ?
Co2 N6 1.908(5) . ?
P1 C22 1.825(6) . ?
P1 C23 1.818(4) 2_565 ?
P1 C23 1.818(4) . ?
P2 C24 1.855(8) . ?
P2 C24 1.855(8) 2_565 ?
P2 C25 1.798(9) 2_565 ?
P2 C25 1.798(9) . ?
P2 C26 1.843(10) 2_565 ?
P2 C26 1.843(10) . ?
N1 C1 1.327(4) . ?
N1 C11 1.481(4) . ?
N2 C2 1.374(4) 2_565 ?
N2 C2 1.374(4) . ?
N3 C7 1.372(4) 2_565 ?
N3 C7 1.372(4) . ?
N4 C8 1.340(5) . ?
N4 C9 1.473(5) . ?
N5 C6* 1.109(7) . ?
N6 C5* 1.109(7) . ?
C1 C2 1.442(5) . ?
C1 C12 1.514(5) . ?
C2 C3 1.379(5) . ?
C3 C4 1.411(5) . ?
C4 C13 1.536(7) . ?
C5 C6 1.411(5) . ?
C5 C6 1.411(5) 2_565 ?
C5 C17 1.522(8) . ?
C6 C7 1.393(5) . ?
C7 C8 1.444(5) . ?
C8 C21 1.498(5) . ?
C9 C10 1.547(5) . ?
C10 C11 1.542(5) . ?
C13 C14 1.546(11) . ?
C13 C14 1.546(11) 2_565 ?
C13 C15 1.576(11) . ?
C13 C15 1.576(11) 2_565 ?
C13 C16 1.492(12) . ?
C13 C16 1.492(12) 2_565 ?
C14 C16 1.711(18) 2_565 ?
C15 C15 2.01(2) 2_565 ?
C17 C18 1.583(9) 2_565 ?
C17 C18 1.583(9) . ?
C17 C19 1.610(10) . ?
C17 C19 1.610(10) 2_565 ?
C17 C20 1.441(9) . ?
C17 C20 1.441(9) 2_565 ?
C18 C20 1.903(15) 2_565 ?
C20 H20b 0.9800 . ?
Co1' P1' 2.2009(11) . ?
Co1' N1' 1.905(3) . ?
Co1' N2' 1.805(3) . ?
Co1' N3' 1.909(3) . ?
Co1' N4' 1.894(4) . ?
Co1' C4" 1.894(4) . ?
P1' C18' 1.814(5) . ?
P1' C19' 1.812(5) . ?
P1' C20' 1.819(5) . ?
N1' C1' 1.329(5) . ?
N1' C11' 1.478(5) . ?
N2' C2' 1.368(5) . ?
N2' C6' 1.378(5) . ?
N3' C7' 1.329(5) . ?
N3' C8' 1.474(5) . ?
N4' N4' 1.142(7) 2_565 ?
C4" N4' 1.142(7) 2_565 ?
C1' C2' 1.440(5) . ?
C1' C12' 1.506(5) . ?
C2' C3' 1.391(5) . ?
C3' C4' 1.404(5) . ?
C4' C5' 1.409(5) . ?
C4' C13' 1.546(5) . ?
C5' C6' 1.390(5) . ?
C6' C7' 1.438(5) . ?
C7' C17' 1.496(5) . ?
C8' C9' 1.547(5) . ?
C10' C11' 1.547(5) 2_565 ?
C10' C11' 1.547(5) . ?
C13' C14' 1.5400 . ?
C13' C15' 1.5394 . ?
C13' C16' 1.5397 . ?
C13' C14" 1.410(7) . ?
C13' C15" 1.513(6) . ?
C13' C16" 1.700(6) . ?
S1 O1 1.4466 . ?
S1 O2 1.4446 . ?
S1 O3 1.4585 . ?
S1 C28 1.8492 . ?
F1 C28 1.3489 . ?
F2 C28 1.3371 . ?
F3 C28 1.3400 . ?
S1' O1' 1.4504 . ?
S1' O2' 1.4577 . ?
S1' O3' 1.4445 . ?
S1' C28' 1.8455 . ?
F1' C28' 1.3383 . ?
F2' C28' 1.3435 . ?
F3' C28' 1.3489 . ?
F4 C29 1.356(7) . ?
C29 C30 1.372(8) . ?
C29 C34 1.378(8) . ?
C30 C31 1.382(9) . ?
C31 C32 1.408(9) . ?
C32 C33 1.378(9) . ?
C33 C34 1.372(8) . ?
C35 C36 1.473(10) . ?
C36 C37 1.508(10) . ?
C37 C38 1.514(11) . ?
C38 C39 1.524(11) . ?
