#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:01:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179521 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/18/4341827.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_4341827
loop_
_publ_author_name
'Shaffer, David W.'
'Johnson, Samantha I.'
'Rheingold, Arnold L.'
'Ziller, Joseph W.'
'Goddard, 3rd, William A'
'Nielsen, Robert J.'
'Yang, Jenny Y.'
_publ_section_title
;
 Reactivity of a Series of Isostructural Cobalt Pincer Complexes with CO2,
 CO, and H(+)
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141203160549001
_journal_paper_doi               10.1021/ic5021725
_journal_year                    2014
_chemical_formula_sum            'C23 H44 B Co F4 N4 P2'
_chemical_formula_weight         584.30
_chemical_name_systematic
; 
 ? 
;
_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'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   16.299(2)
_cell_length_b                   21.997(3)
_cell_length_c                   32.508(4)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      28.71
_cell_measurement_theta_min      2.50
_cell_volume                     11655(3)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2013.10-0, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            131283
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.253
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.9007
_exptl_absorpt_correction_T_min  0.7763
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS 2014/2'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.305
_exptl_crystal_size_min          0.283
_refine_diff_density_max         2.334
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         13202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0508
_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)+(0.0638P)²+28.8128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10167
_reflns_number_total             13202
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5021725_si_006.cif
_cod_data_source_block           jyy9
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4341827
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.817
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.07858(3) 0.7500 0.82803(2) 0.01041(11) Uani 1 2 d S T P . .
P1 P 0.09079(4) 0.65118(3) 0.82548(2) 0.01023(14) Uani 1 1 d . . . . .
N1 N 0.16192(13) 0.64468(10) 0.78747(6) 0.0131(4) Uani 1 1 d . . . . .
H1 H 0.1787 0.6088 0.7790 0.016 Uiso 1 1 calc R U . . .
N2 N 0.16225(18) 0.7500 0.78624(9) 0.0109(6) Uani 1 2 d S T P . .
N3 N -0.00430(19) 0.7500 0.86620(10) 0.0142(6) Uani 1 2 d S T P . .
C1 C 0.19237(15) 0.69707(11) 0.77038(7) 0.0115(5) Uani 1 1 d . . . . .
C2 C 0.25003(16) 0.69546(12) 0.73860(8) 0.0149(5) Uani 1 1 d . . . . .
H2 H 0.2697 0.6578 0.7282 0.018 Uiso 1 1 calc R U . . .
C3 C 0.2778(2) 0.7500 0.72270(11) 0.0162(7) Uani 1 2 d S T P . .
H3 H 0.3161 0.7500 0.7007 0.019 Uiso 1 2 calc R U P . .
C4 C 0.14036(16) 0.61389(12) 0.87100(8) 0.0158(5) Uani 1 1 d . . . . .
C5 C 0.22482(17) 0.64462(15) 0.87568(9) 0.0268(7) Uani 1 1 d . . . . .
H5A H 0.2595 0.6340 0.8521 0.040 Uiso 1 1 calc R U . . .
H5B H 0.2510 0.6306 0.9011 0.040 Uiso 1 1 calc R U . . .
H5C H 0.2177 0.6888 0.8768 0.040 Uiso 1 1 calc R U . . .
C6 C 0.09040(18) 0.62788(14) 0.90981(8) 0.0230(6) Uani 1 1 d . . . . .
H6A H 0.0869 0.6720 0.9136 0.034 Uiso 1 1 calc R U . . .
H6B H 0.1173 0.6095 0.9337 0.034 Uiso 1 1 calc R U . . .
H6C H 0.0350 0.6110 0.9069 0.034 Uiso 1 1 calc R U . . .
C7 C 0.1536(2) 0.54545(13) 0.86686(9) 0.0266(7) Uani 1 1 d . . . . .
H7A H 0.1003 0.5248 0.8666 0.040 Uiso 1 1 calc R U . . .
H7B H 0.1862 0.5308 0.8902 0.040 Uiso 1 1 calc R U . . .
H7C H 0.1828 0.5369 0.8411 0.040 Uiso 1 1 calc R U . . .
C8 C 0.00361(16) 0.60552(12) 0.80441(8) 0.0165(5) Uani 1 1 d . . . . .
C9 C -0.06106(18) 0.59370(15) 0.83750(10) 0.0284(7) Uani 1 1 d . . . . .
H9A H -0.0390 0.5654 0.8580 0.043 Uiso 1 1 calc R U . . .
H9B H -0.1101 0.5760 0.8248 0.043 Uiso 1 1 calc R U . . .
H9C H -0.0756 0.6321 0.8509 0.043 Uiso 1 1 calc R U . . .
C10 C -0.03308(18) 0.64571(16) 0.77039(10) 0.0293(7) Uani 1 1 d . . . . .
H10A H -0.0541 0.6834 0.7825 0.044 Uiso 1 1 calc R U . . .
H10B H -0.0780 0.6239 0.7568 0.044 Uiso 1 1 calc R U . . .
H10C H 0.0095 0.6554 0.7501 0.044 Uiso 1 1 calc R U . . .
C11 C 0.02991(19) 0.54542(13) 0.78448(10) 0.0269(7) Uani 1 1 d . . . . .
H11A H 0.0706 0.5535 0.7630 0.040 Uiso 1 1 calc R U . . .
H11B H -0.0181 0.5255 0.7723 0.040 Uiso 1 1 calc R U . . .
H11C H 0.0540 0.5188 0.8054 0.040 Uiso 1 1 calc R U . . .
C12 C -0.0549(2) 0.7500 0.89097(12) 0.0184(8) Uani 1 2 d S T P . .
C13 C -0.1157(3) 0.7500 0.92382(14) 0.0303(10) Uani 1 2 d S T P . .
H13A H -0.1218 0.7087 0.9347 0.045 Uiso 0.5 1 calc R U P A -1
H13B H -0.1685 0.7641 0.9130 0.045 Uiso 0.5 1 calc R U P A -1
H13C H -0.0977 0.7772 0.9459 0.045 Uiso 0.5 1 calc R U P A -1
Co1B Co 0.08199(3) 0.7500 0.58563(2) 0.00913(11) Uani 1 2 d S T P . .
P1B P 0.09033(4) 0.65146(3) 0.58106(2) 0.00964(14) Uani 1 1 d . . . . .
N1B N 0.15870(13) 0.64473(9) 0.54190(6) 0.0128(4) Uani 1 1 d . . . . .
H1B H 0.1725 0.6088 0.5322 0.015 Uiso 1 1 calc R U . . .
N2B N 0.16206(17) 0.7500 0.54213(9) 0.0100(6) Uani 1 2 d S T P . .
N3B N 0.00302(19) 0.7500 0.62577(10) 0.0139(6) Uani 1 2 d S T P . .
C1B C 0.19166(15) 0.69694(11) 0.52591(7) 0.0108(5) Uani 1 1 d . . . . .
C2B C 0.25115(15) 0.69546(12) 0.49505(8) 0.0141(5) Uani 1 1 d . . . . .
H2B H 0.2709 0.6578 0.4847 0.017 Uiso 1 1 calc R U . . .
C3B C 0.2808(2) 0.7500 0.47973(11) 0.0160(7) Uani 1 2 d S T P . .
H3B H 0.3214 0.7500 0.4588 0.019 Uiso 1 2 calc R U P . .
C4B C 0.14043(16) 0.60925(12) 0.62421(8) 0.0152(5) Uani 1 1 d . . . . .
C5B C 0.22708(17) 0.63748(15) 0.62838(9) 0.0247(6) Uani 1 1 d . . . . .
H5BA H 0.2592 0.6285 0.6036 0.037 Uiso 1 1 calc R U . . .
H5BB H 0.2547 0.6202 0.6525 0.037 Uiso 1 1 calc R U . . .
H5BC H 0.2222 0.6816 0.6317 0.037 Uiso 1 1 calc R U . . .
C6B C 0.09491(18) 0.62113(14) 0.66464(8) 0.0233(6) Uani 1 1 d . . . . .
H6BA H 0.0931 0.6650 0.6699 0.035 Uiso 1 1 calc R U . . .
H6BB H 0.1237 0.6007 0.6872 0.035 Uiso 1 1 calc R U . . .
H6BC H 0.0389 0.6053 0.6626 0.035 Uiso 1 1 calc R U . . .
C7B C 0.14988(19) 0.54108(13) 0.61642(9) 0.0229(6) Uani 1 1 d . . . . .
H7BA H 0.0955 0.5221 0.6151 0.034 Uiso 1 1 calc R U . . .
H7BB H 0.1815 0.5227 0.6389 0.034 Uiso 1 1 calc R U . . .
H7BC H 0.1786 0.5346 0.5903 0.034 Uiso 1 1 calc R U . . .
C8B C -0.00168(16) 0.61082(12) 0.56037(8) 0.0163(5) Uani 1 1 d . . . . .
C9B C -0.06174(18) 0.59601(15) 0.59498(10) 0.0285(7) Uani 1 1 d . . . . .
H9BA H -0.0360 0.5676 0.6143 0.043 Uiso 1 1 calc R U . . .
H9BB H -0.1113 0.5775 0.5834 0.043 Uiso 1 1 calc R U . . .
H9BC H -0.0765 0.6335 0.6095 0.043 Uiso 1 1 calc R U . . .
C10B C -0.04116(19) 0.65586(14) 0.53020(10) 0.0288(7) Uani 1 1 d . . . . .
H10D H -0.0572 0.6928 0.5450 0.043 Uiso 1 1 calc R U . . .
H10E H -0.0898 0.6372 0.5177 0.043 Uiso 1 1 calc R U . . .
H10F H -0.0016 0.6663 0.5086 0.043 Uiso 1 1 calc R U . . .
C11B C 0.01905(18) 0.55324(12) 0.53586(9) 0.0219(6) Uani 1 1 d . . . . .
H11D H 0.0551 0.5638 0.5128 0.033 Uiso 1 1 calc R U . . .
H11E H -0.0316 0.5351 0.5253 0.033 Uiso 1 1 calc R U . . .
H11F H 0.0469 0.5240 0.5538 0.033 Uiso 1 1 calc R U . . .
C12B C -0.0470(2) 0.7500 0.65065(12) 0.0168(8) Uani 1 2 d S T P . .
C13B C -0.1098(3) 0.7500 0.68301(14) 0.0308(10) Uani 1 2 d S T P . .
H13D H -0.0896 0.7273 0.7069 0.046 Uiso 0.5 1 calc R U P B -1
H13E H -0.1599 0.7307 0.6726 0.046 Uiso 0.5 1 calc R U P B -1
H13F H -0.1219 0.7920 0.6911 0.046 Uiso 0.5 1 calc R U P B -1
Co1C Co 0.06110(3) 0.7500 0.33690(2) 0.01129(12) Uani 1 2 d S T P . .
P1C P 0.06772(4) 0.65146(3) 0.33172(2) 0.01138(14) Uani 1 1 d . . . . .
N1C N 0.13956(13) 0.64482(10) 0.29406(6) 0.0135(4) Uani 1 1 d . . . . .
H1C H 0.1568 0.6089 0.2859 0.016 Uiso 1 1 calc R U . . .
N2C N 0.14046(18) 0.7500 0.29291(9) 0.0116(6) Uani 1 2 d S T P . .
N3C N -0.0122(2) 0.7500 0.37946(10) 0.0162(6) Uani 1 2 d S T P . .
C1C C 0.16993(15) 0.69709(11) 0.27679(7) 0.0117(5) Uani 1 1 d . . . . .
C2C C 0.22789(16) 0.69544(12) 0.24518(8) 0.0148(5) Uani 1 1 d . . . . .
H2C H 0.2474 0.6578 0.2347 0.018 Uiso 1 1 calc R U . . .
C3C C 0.2562(2) 0.7500 0.22944(11) 0.0163(7) Uani 1 2 d S T P . .
H3C H 0.2953 0.7500 0.2077 0.020 Uiso 1 2 calc R U P . .
C4C C 0.11582(17) 0.60870(12) 0.37509(8) 0.0179(5) Uani 1 1 d . . . . .
C5C C 0.1801(2) 0.65231(16) 0.39258(10) 0.0327(7) Uani 1 1 d . . . . .
H5CA H 0.2185 0.6640 0.3708 0.049 Uiso 1 1 calc R U . . .
H5CB H 0.2102 0.6322 0.4148 0.049 Uiso 1 1 calc R U . . .
H5CC H 0.1528 0.6887 0.4033 0.049 Uiso 1 1 calc R U . . .
C6C C 0.0521(2) 0.59465(15) 0.40863(9) 0.0288(7) Uani 1 1 d . . . . .
H6CA H 0.0243 0.6323 0.4167 0.043 Uiso 1 1 calc R U . . .
H6CB H 0.0798 0.5770 0.4326 0.043 Uiso 1 1 calc R U . . .
H6CC H 0.0117 0.5657 0.3980 0.043 Uiso 1 1 calc R U . . .
C7C C 0.1592(2) 0.55010(14) 0.36184(9) 0.0270(7) Uani 1 1 d . . . . .
H7CA H 0.1192 0.5225 0.3492 0.040 Uiso 1 1 calc R U . . .
H7CB H 0.1837 0.5305 0.3860 0.040 Uiso 1 1 calc R U . . .
H7CC H 0.2022 0.5598 0.3419 0.040 Uiso 1 1 calc R U . . .
C8C C -0.02412(16) 0.61180(12) 0.31012(8) 0.0174(5) Uani 1 1 d . . . . .
C9C C -0.10019(18) 0.62522(14) 0.33647(10) 0.0261(6) Uani 1 1 d . . . . .
H9CA H -0.0911 0.6105 0.3645 0.039 Uiso 1 1 calc R U . . .
H9CB H -0.1480 0.6046 0.3246 0.039 Uiso 1 1 calc R U . . .
H9CC H -0.1101 0.6692 0.3371 0.039 Uiso 1 1 calc R U . . .
C10C C -0.0389(2) 0.64035(17) 0.26735(10) 0.0335(8) Uani 1 1 d . . . . .
H10G H -0.0416 0.6847 0.2700 0.050 Uiso 1 1 calc R U . . .
H10H H -0.0907 0.6252 0.2560 0.050 Uiso 1 1 calc R U . . .
H10I H 0.0063 0.6293 0.2489 0.050 Uiso 1 1 calc R U . . .
C11C C -0.01419(19) 0.54300(13) 0.30509(10) 0.0275(7) Uani 1 1 d . . . . .
H11G H 0.0342 0.5345 0.2881 0.041 Uiso 1 1 calc R U . . .
H11H H -0.0631 0.5262 0.2917 0.041 Uiso 1 1 calc R U . . .
H11I H -0.0073 0.5242 0.3322 0.041 Uiso 1 1 calc R U . . .
C12C C -0.0599(2) 0.7500 0.40551(12) 0.0216(8) Uani 1 2 d S T P . .
C13C C -0.1221(3) 0.7500 0.43796(14) 0.0399(13) Uani 1 2 d S T P . .
H13G H -0.1712 0.7713 0.4282 0.060 Uiso 0.5 1 calc R U P C -1
H13H H -0.1004 0.7707 0.4623 0.060 Uiso 0.5 1 calc R U P C -1
H13I H -0.1362 0.7080 0.4451 0.060 Uiso 0.5 1 calc R U P C -1
Co1D Co 0.05544(3) 0.7500 0.07942(2) 0.01070(12) Uani 1 2 d S T P . .
P1D P 0.06633(4) 0.65073(3) 0.07607(2) 0.01082(14) Uani 1 1 d . . . . .
N1D N 0.13932(13) 0.64468(10) 0.03897(7) 0.0139(4) Uani 1 1 d . . . . .
H1D H 0.1574 0.6088 0.0311 0.017 Uiso 1 1 calc R U . . .
N2D N 0.13829(18) 0.7500 0.03728(9) 0.0111(6) Uani 1 2 d S T P . .
N3D N -0.02246(19) 0.7500 0.12001(10) 0.0156(6) Uani 1 2 d S T P . .
C1D C 0.16928(15) 0.69691(11) 0.02169(7) 0.0117(5) Uani 1 1 d . . . . .
C2D C 0.22757(15) 0.69540(12) -0.00966(8) 0.0141(5) Uani 1 1 d . . . . .
H2D H 0.2478 0.6578 -0.0199 0.017 Uiso 1 1 calc R U . . .
C3D C 0.2552(2) 0.7500 -0.02549(11) 0.0149(7) Uani 1 2 d S T P . .
H3D H 0.2937 0.7500 -0.0475 0.018 Uiso 1 2 calc R U P . .
C4D C 0.11631(17) 0.61253(12) 0.12126(8) 0.0173(5) Uani 1 1 d . . . . .
C5D C 0.1773(2) 0.65935(15) 0.13753(10) 0.0317(7) Uani 1 1 d . . . . .
H5DA H 0.2158 0.6705 0.1156 0.048 Uiso 1 1 calc R U . . .
H5DB H 0.2077 0.6420 0.1607 0.048 Uiso 1 1 calc R U . . .
H5DC H 0.1477 0.6956 0.1467 0.048 Uiso 1 1 calc R U . . .
C6D C 0.0527(2) 0.59841(15) 0.15485(9) 0.0292(7) Uani 1 1 d . . . . .
H6DA H 0.0208 0.6351 0.1609 0.044 Uiso 1 1 calc R U . . .
H6DB H 0.0809 0.5849 0.1798 0.044 Uiso 1 1 calc R U . . .
H6DC H 0.0158 0.5662 0.1452 0.044 Uiso 1 1 calc R U . . .
C7D C 0.16366(18) 0.55453(13) 0.11059(9) 0.0243(6) Uani 1 1 d . . . . .
H7DA H 0.1257 0.5241 0.0995 0.036 Uiso 1 1 calc R U . . .
H7DB H 0.1899 0.5385 0.1354 0.036 Uiso 1 1 calc R U . . .
H7DC H 0.2057 0.5638 0.0900 0.036 Uiso 1 1 calc R U . . .
C8D C -0.02115(16) 0.60488(12) 0.05503(8) 0.0145(5) Uani 1 1 d . . . . .
C9D C -0.09873(17) 0.61617(13) 0.08083(8) 0.0201(6) Uani 1 1 d . . . . .
H9DA H -0.0890 0.6031 0.1092 0.030 Uiso 1 1 calc R U . . .
H9DB H -0.1446 0.5930 0.0692 0.030 Uiso 1 1 calc R U . . .
H9DC H -0.1121 0.6596 0.0805 0.030 Uiso 1 1 calc R U . . .
C10D C -0.03652(17) 0.62953(14) 0.01137(8) 0.0231(6) Uani 1 1 d . . . . .
H10J H -0.0441 0.6737 0.0126 0.035 Uiso 1 1 calc R U . . .
H10K H -0.0859 0.6106 -0.0001 0.035 Uiso 1 1 calc R U . . .
H10L H 0.0107 0.6200 -0.0062 0.035 Uiso 1 1 calc R U . . .
C11D C -0.00476(18) 0.53628(12) 0.05264(9) 0.0224(6) Uani 1 1 d . . . . .
H11J H 0.0454 0.5290 0.0368 0.034 Uiso 1 1 calc R U . . .
H11K H -0.0511 0.5161 0.0391 0.034 Uiso 1 1 calc R U . . .
H11L H 0.0019 0.5199 0.0805 0.034 Uiso 1 1 calc R U . . .
C12D C -0.0702(3) 0.7500 0.14585(13) 0.0216(8) Uani 1 2 d S T P . .
C13D C -0.1309(3) 0.7500 0.17891(15) 0.0409(13) Uani 1 2 d S T P . .
H13J H -0.1119 0.7763 0.2013 0.061 Uiso 0.5 1 calc R U P D -1
H13K H -0.1381 0.7085 0.1892 0.061 Uiso 0.5 1 calc R U P D -1
H13L H -0.1833 0.7652 0.1683 0.061 Uiso 0.5 1 calc R U P D -1
B1 B 0.2431(2) 0.48884(16) 0.49487(10) 0.0216(7) Uani 1 1 d . . . . .
F1 F 0.2108(4) 0.5095(3) 0.45987(16) 0.0665(17) Uani 0.55 1 d . . P E 1
F2 F 0.2598(3) 0.5410(2) 0.52187(15) 0.0327(11) Uani 0.5 1 d . . P E 1
F3 F 0.32083(11) 0.46373(9) 0.49307(7) 0.0399(5) Uani 1 1 d . . . . .
F4 F 0.19313(13) 0.45329(10) 0.51960(7) 0.0448(5) Uani 1 1 d . . . . .
B2 B 0.2637(2) 0.49464(17) 0.74510(11) 0.0251(7) Uani 1 1 d . . . . .
F5 F 0.2411(3) 0.5117(2) 0.70762(15) 0.0948(14) Uiso 0.78 1 d . . P F 1
F6 F 0.2728(2) 0.54440(12) 0.77128(11) 0.0815(10) Uani 1 1 d . . . . .
F7 F 0.20933(16) 0.45618(11) 0.76530(10) 0.0731(9) Uani 1 1 d . . . . .
F8 F 0.33933(12) 0.46604(9) 0.74426(6) 0.0385(5) Uani 1 1 d . . . . .
F1B F 0.2188(4) 0.4686(4) 0.45475(18) 0.0685(19) Uani 0.45 1 d . . P E 2
F2B F 0.2375(5) 0.5467(3) 0.5000(2) 0.073(2) Uani 0.5 1 d . . P E 2
F5B F 0.2239(12) 0.5449(9) 0.7396(6) 0.107(6) Uiso 0.22 1 d . . P F 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 '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
N3 Co1 N2 177.68(13) . .
N3 Co1 P1 95.32(2) . 7_575
N2 Co1 P1 84.76(2) . 7_575
N3 Co1 P1 95.32(2) . .
N2 Co1 P1 84.76(2) . .
P1 Co1 P1 168.67(4) 7_575 .
N1 P1 C8 101.93(11) . .
N1 P1 C4 104.06(11) . .
C8 P1 C4 112.43(12) . .
N1 P1 Co1 99.99(8) . .
C8 P1 Co1 118.63(9) . .
C4 P1 Co1 116.41(9) . .
C1 N1 P1 118.04(17) . .
C1 N2 C1 117.1(3) 7_575 .
C1 N2 Co1 121.44(15) 7_575 .
C1 N2 Co1 121.44(15) . .
C12 N3 Co1 178.3(3) . .
N2 C1 N1 115.7(2) . .
N2 C1 C2 122.9(2) . .
N1 C1 C2 121.4(2) . .
C3 C2 C1 118.3(3) . .
C2 C3 C2 120.4(3) 7_575 .
C7 C4 C6 110.2(2) . .
C7 C4 C5 108.4(2) . .
C6 C4 C5 107.8(2) . .
C7 C4 P1 115.02(19) . .
C6 C4 P1 109.44(18) . .
C5 C4 P1 105.73(18) . .
C9 C8 C11 110.1(2) . .
C9 C8 C10 109.6(2) . .
C11 C8 C10 107.5(2) . .
C9 C8 P1 110.96(19) . .
C11 C8 P1 113.92(19) . .
C10 C8 P1 104.50(19) . .
N3 C12 C13 177.1(4) . .
N3B Co1B N2B 178.10(13) . .
N3B Co1B P1B 95.30(2) . .
N2B Co1B P1B 84.69(2) . .
N3B Co1B P1B 95.31(2) . 7_575
N2B Co1B P1B 84.69(2) . 7_575
P1B Co1B P1B 169.38(4) . 7_575
N1B P1B C4B 103.45(11) . .
N1B P1B C8B 102.41(11) . .
C4B P1B C8B 112.49(12) . .
N1B P1B Co1B 100.30(8) . .
C4B P1B Co1B 118.06(9) . .
C8B P1B Co1B 116.76(9) . .
C1B N1B P1B 117.94(17) . .
C1B N2B C1B 117.0(3) 7_575 .
C1B N2B Co1B 121.48(15) 7_575 .
C1B N2B Co1B 121.48(15) . .
C12B N3B Co1B 179.4(3) . .
N2B C1B N1B 115.5(2) . .
N2B C1B C2B 122.8(2) . .
N1B C1B C2B 121.7(2) . .
C3B C2B C1B 118.7(2) . .
C2B C3B C2B 119.9(3) . 7_575
C7B C4B C6B 111.0(2) . .
C7B C4B C5B 108.4(2) . .
C6B C4B C5B 107.4(2) . .
C7B C4B P1B 114.00(19) . .
C6B C4B P1B 110.33(18) . .
C5B C4B P1B 105.35(18) . .
C9B C8B C11B 110.4(2) . .
C9B C8B C10B 109.9(2) . .
C11B C8B C10B 107.1(2) . .
C9B C8B P1B 110.55(19) . .
C11B C8B P1B 113.87(19) . .
C10B C8B P1B 104.90(18) . .
N3B C12B C13B 179.0(4) . .
N3C Co1C N2C 178.66(14) . .
N3C Co1C P1C 95.22(2) . 7_575
N2C Co1C P1C 84.80(2) . 7_575
N3C Co1C P1C 95.22(2) . .
N2C Co1C P1C 84.80(2) . .
P1C Co1C P1C 169.46(4) 7_575 .
N1C P1C C4C 102.19(12) . .
N1C P1C C8C 103.94(12) . .
C4C P1C C8C 112.63(12) . .
N1C P1C Co1C 100.10(8) . .
C4C P1C Co1C 117.64(9) . .
C8C P1C Co1C 117.01(9) . .
C1C N1C P1C 118.10(17) . .
C1C N2C C1C 117.2(3) 7_575 .
C1C N2C Co1C 121.41(15) 7_575 .
C1C N2C Co1C 121.42(15) . .
C12C N3C Co1C 178.2(3) . .
N2C C1C N1C 115.5(2) . .
N2C C1C C2C 122.9(2) . .
N1C C1C C2C 121.6(2) . .
C3C C2C C1C 118.4(2) . .
C2C C3C C2C 120.3(3) 7_575 .
C5C C4C C7C 108.4(2) . .
C5C C4C C6C 109.0(2) . .
C7C C4C C6C 110.0(2) . .
C5C C4C P1C 104.62(19) . .
C7C C4C P1C 113.90(19) . .
C6C C4C P1C 110.70(19) . .
C11C C8C C9C 109.6(2) . .
C11C C8C C10C 108.8(3) . .
C9C C8C C10C 107.3(2) . .
C11C C8C P1C 114.6(2) . .
C9C C8C P1C 110.32(19) . .
C10C C8C P1C 105.85(19) . .
N3C C12C C13C 178.8(5) . .
N3D Co1D N2D 179.30(13) . .
N3D Co1D P1D 95.27(2) . .
N2D Co1D P1D 84.72(2) . .
N3D Co1D P1D 95.26(2) . 7_575
N2D Co1D P1D 84.72(2) . 7_575
P1D Co1D P1D 169.12(4) . 7_575
N1D P1D C8D 103.37(11) . .
N1D P1D C4D 102.49(12) . .
C8D P1D C4D 111.99(12) . .
N1D P1D Co1D 99.77(8) . .
C8D P1D Co1D 119.46(9) . .
C4D P1D Co1D 116.21(9) . .
C1D N1D P1D 118.37(17) . .
C1D N2D C1D 117.0(3) 7_575 .
C1D N2D Co1D 121.50(15) 7_575 .
C1D N2D Co1D 121.50(15) . .
C12D N3D Co1D 178.9(3) . .
N1D C1D N2D 115.6(2) . .
N1D C1D C2D 121.5(2) . .
N2D C1D C2D 122.8(2) . .
C3D C2D C1D 118.3(2) . .
C2D C3D C2D 120.6(3) 7_575 .
C5D C4D C7D 108.2(2) . .
C5D C4D C6D 109.2(2) . .
C7D C4D C6D 109.4(2) . .
C5D C4D P1D 104.59(19) . .
C7D C4D P1D 114.48(19) . .
C6D C4D P1D 110.69(19) . .
C11D C8D C9D 109.2(2) . .
C11D C8D C10D 109.1(2) . .
C9D C8D C10D 108.2(2) . .
C11D C8D P1D 114.52(18) . .
C9D C8D P1D 109.85(18) . .
C10D C8D P1D 105.69(18) . .
N3D C12D C13D 179.9(5) . .
F2B B1 F3 117.7(4) . .
F1 B1 F3 117.5(4) . .
F2B B1 F4 116.2(4) . .
F1 B1 F4 117.1(4) . .
F3 B1 F4 109.7(3) . .
F2B B1 F1B 113.9(6) . .
F3 B1 F1B 95.2(4) . .
F4 B1 F1B 101.0(4) . .
F1 B1 F2 108.4(4) . .
F3 B1 F2 99.6(3) . .
F4 B1 F2 101.7(3) . .
F5B B2 F8 146.3(9) . .
F5 B2 F8 111.0(3) . .
F5B B2 F7 105.4(9) . .
F5 B2 F7 115.4(4) . .
F8 B2 F7 107.5(3) . .
F5B B2 F6 57.8(9) . .
F5 B2 F6 111.5(4) . .
F8 B2 F6 105.9(3) . .
F7 B2 F6 104.9(3) . .
F5B F6 B2 57.2(8) . .
B2 F5B F6 65.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 1.834(3) .
Co1 N2 1.925(3) .
Co1 P1 2.1843(7) 7_575
Co1 P1 2.1844(7) .
P1 N1 1.701(2) .
P1 C8 1.870(3) .
P1 C4 1.875(3) .
N1 C1 1.372(3) .
N2 C1 1.365(3) 7_575
N2 C1 1.365(3) .
N3 C12 1.153(5) .
C1 C2 1.397(3) .
C2 C3 1.382(3) .
C3 C2 1.382(3) 7_575
C4 C7 1.527(4) .
C4 C6 1.533(4) .
C4 C5 1.541(4) .
C8 C9 1.528(4) .
C8 C11 1.533(4) .
C8 C10 1.537(4) .
C12 C13 1.457(5) .
Co1B N3B 1.833(3) .
Co1B N2B 1.924(3) .
Co1B P1B 2.1769(7) .
Co1B P1B 2.1770(7) 7_575
P1B N1B 1.698(2) .
P1B C4B 1.870(3) .
P1B C8B 1.871(3) .
N1B C1B 1.370(3) .
N2B C1B 1.369(3) 7_575
N2B C1B 1.369(3) .
N3B C12B 1.148(5) .
C1B C2B 1.396(3) .
C2B C3B 1.386(3) .
C3B C2B 1.386(3) 7_575
C4B C7B 1.529(4) .
C4B C6B 1.532(4) .
C4B C5B 1.549(4) .
C8B C9B 1.527(4) .
C8B C11B 1.534(4) .
C8B C10B 1.535(4) .
C12B C13B 1.468(5) .
Co1C N3C 1.828(3) .
Co1C N2C 1.928(3) .
Co1C P1C 2.1768(7) 7_575
Co1C P1C 2.1769(7) .
P1C N1C 1.700(2) .
P1C C4C 1.867(3) .
P1C C8C 1.869(3) .
N1C C1C 1.372(3) .
N2C C1C 1.364(3) 7_575
N2C C1C 1.364(3) .
N3C C12C 1.150(5) .
C1C C2C 1.396(3) .
C2C C3C 1.384(3) .
C3C C2C 1.384(3) 7_575
C4C C5C 1.531(4) .
C4C C7C 1.532(4) .
C4C C6C 1.537(4) .
C8C C11C 1.531(4) .
C8C C9C 1.536(4) .
C8C C10C 1.544(4) .
C12C C13C 1.462(5) .
Co1D N3D 1.831(3) .
Co1D N2D 1.923(3) .
Co1D P1D 2.1936(7) .
Co1D P1D 2.1936(7) 7_575
P1D N1D 1.699(2) .
P1D C8D 1.875(3) .
P1D C4D 1.878(3) .
N1D C1D 1.369(3) .
N2D C1D 1.370(3) 7_575
N2D C1D 1.370(3) .
N3D C12D 1.145(5) .
C1D C2D 1.394(3) .
C2D C3D 1.382(3) .
C3D C2D 1.382(3) 7_575
C4D C5D 1.526(4) .
C4D C7D 1.531(4) .
C4D C6D 1.538(4) .
C8D C11D 1.534(4) .
C8D C9D 1.537(4) .
C8D C10D 1.540(4) .
C12D C13D 1.461(6) .
B1 F2B 1.286(7) .
B1 F1 1.334(6) .
B1 F3 1.384(4) .
B1 F4 1.386(4) .
B1 F1B 1.434(6) .
B1 F2 1.471(6) .
B2 F5B 1.294(19) .
B2 F5 1.327(6) .
B2 F8 1.384(4) .
B2 F7 1.390(4) .
B2 F6 1.394(5) .
F6 F5B 1.303(19) .
