#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/59/1515997.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_1515997
loop_
_publ_author_name
'Jacobsen, George M.'
'Yang, Jenny Y.'
'Twamley, Brendan'
'Wilson, Aaron D.'
'Bullock, R. Morris'
'Rakowski DuBois, M.'
'DuBois, Daniel L.'
_publ_section_title
;
 Hydrogen production using cobalt-based molecular catalysts containing a
 proton relay in the second coordination sphere
;
_journal_issue                   1
_journal_name_full               'Energy & Environmental Science'
_journal_page_first              167
_journal_paper_doi               10.1039/b805309j
_journal_volume                  1
_journal_year                    2008
_chemical_formula_moiety         'C56 H56 Cl Co N4 P4, 0.5(B F4), 0.5(B F4)'
_chemical_formula_sum            'C56 H56 B Cl Co F4 N4 P4'
_chemical_formula_weight         1090.12
_chemical_name_common            '[RCoCl][BF4]'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.872(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.2939(13)
_cell_length_b                   12.9425(5)
_cell_length_c                   28.6361(11)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.38
_cell_volume                     10793.8(7)
_computing_cell_refinement       'SAINT+ v. 7.23a (Bruker, 2006)'
_computing_data_collection       'SMART v. 5.632 (Bruker, 2006)'
_computing_data_reduction        'SAINT+ v. 7.23a (Bruker, 2006)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_publication_material  'XCIF, SHELXTL, v. 6.14 (Bruker, 2003)'
_computing_structure_refinement  'XL, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_structure_solution    'XS, SHELXTL v. 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            62971
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.40
_diffrn_source                   'normal-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.9529
_exptl_absorpt_correction_T_min  0.7851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2007/4 (Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             4520
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.597
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         9775
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0860P)²+14.8951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                7862
_reflns_number_total             9775
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b805309j.txt
_cod_data_source_block           bt1161
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1515997
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.115879(13) 0.10100(3) 0.082859(15) 0.02156(12) Uani 1 1 d . . .
B1 B 0.0000 0.6557(6) 0.2500 0.0617(16) Uani 1 2 d S . .
F1 F 0.03249(8) 0.5898(2) 0.29212(10) 0.0606(6) Uani 1 1 d . . .
F2 F 0.02148(12) 0.7157(2) 0.23109(12) 0.0816(9) Uani 1 1 d . . .
Cl1 Cl 0.04174(2) 0.13209(6) 0.01371(3) 0.02820(18) Uani 1 1 d . . .
P1 P 0.13261(3) 0.04756(6) 0.02202(3) 0.02236(18) Uani 1 1 d . . .
P2 P 0.14362(3) -0.05459(6) 0.11936(3) 0.02548(19) Uani 1 1 d . . .
P3 P 0.10096(3) 0.14790(6) 0.14575(3) 0.02625(19) Uani 1 1 d . . .
P4 P 0.15576(3) 0.24805(6) 0.11003(3) 0.02353(18) Uani 1 1 d . . .
C1 C 0.12175(10) 0.1228(2) -0.03732(12) 0.0256(6) Uani 1 1 d . . .
C2 C 0.09889(10) 0.2164(2) -0.05150(12) 0.0279(7) Uani 1 1 d . . .
H2A H 0.0900 0.2469 -0.0283 0.033 Uiso 1 1 calc R . .
C3 C 0.08887(11) 0.2661(3) -0.09990(13) 0.0321(7) Uani 1 1 d . . .
H3A H 0.0732 0.3305 -0.1095 0.038 Uiso 1 1 calc R . .
C4 C 0.10158(11) 0.2222(3) -0.13406(14) 0.0366(8) Uani 1 1 d . . .
H4A H 0.0944 0.2559 -0.1672 0.044 Uiso 1 1 calc R . .
C5 C 0.12478(12) 0.1291(3) -0.11980(14) 0.0382(8) Uani 1 1 d . . .
H5A H 0.1337 0.0991 -0.1430 0.046 Uiso 1 1 calc R . .
C6 C 0.13494(11) 0.0799(3) -0.07203(13) 0.0339(7) Uani 1 1 d . . .
H6A H 0.1511 0.0161 -0.0624 0.041 Uiso 1 1 calc R . .
C7 C 0.09766(10) -0.0675(2) -0.01320(12) 0.0264(6) Uani 1 1 d . A .
H7A H 0.0651 -0.0529 -0.0265 0.032 Uiso 1 1 calc R . .
H7B H 0.0998 -0.0834 -0.0456 0.032 Uiso 1 1 calc R . .
N8 N 0.11288(9) -0.15693(19) 0.02333(11) 0.0291(6) Uani 1 1 d . . .
C9A C 0.10121(16) -0.2568(3) -0.0030(2) 0.0273(16) Uiso 0.647(12) 1 d PG A 1
C10A C 0.12882(15) -0.2946(4) -0.0200(2) 0.046(2) Uiso 0.647(12) 1 d PG A 1
H10A H 0.1555 -0.2571 -0.0121 0.055 Uiso 0.647(12) 1 calc PR A 1
C11A C 0.11880(17) -0.3848(4) -0.0481(2) 0.057(2) Uiso 0.647(12) 1 d PG A 1
H11A H 0.1387 -0.4092 -0.0594 0.068 Uiso 0.647(12) 1 calc PR A 1
C12A C 0.08095(17) -0.4414(3) -0.0606(2) 0.0490(18) Uiso 0.647(12) 1 d PG A 1
H12A H 0.0742 -0.5042 -0.0806 0.059 Uiso 0.647(12) 1 calc PR A 1
C13A C 0.05206(14) -0.4044(4) -0.0431(2) 0.0525(18) Uiso 0.647(12) 1 d PG A 1
H13A H 0.0255 -0.4421 -0.0509 0.063 Uiso 0.647(12) 1 calc PR A 1
C14A C 0.06297(14) -0.3122(4) -0.0143(2) 0.0390(15) Uiso 0.647(12) 1 d PG A 1
H14A H 0.0437 -0.2868 -0.0023 0.047 Uiso 0.647(12) 1 calc PR A 1
C9B C 0.1022(3) -0.2459(6) -0.0117(4) 0.023(3) Uiso 0.353(12) 1 d PG A 2
C10B C 0.1321(2) -0.2821(7) -0.0256(4) 0.043(4) Uiso 0.353(12) 1 d PG A 2
H10B H 0.1595 -0.2450 -0.0144 0.051 Uiso 0.353(12) 1 calc PR A 2
C11B C 0.1231(3) -0.3701(7) -0.0552(4) 0.046(3) Uiso 0.353(12) 1 d PG A 2
H11B H 0.1446 -0.3935 -0.0642 0.056 Uiso 0.353(12) 1 calc PR A 2
C12B C 0.0842(3) -0.4261(6) -0.0724(4) 0.035(3) Uiso 0.353(12) 1 d PG A 2
H12B H 0.0783 -0.4873 -0.0934 0.042 Uiso 0.353(12) 1 calc PR A 2
C13B C 0.0528(2) -0.3907(6) -0.0582(4) 0.052(3) Uiso 0.353(12) 1 d PG A 2
H13B H 0.0254 -0.4280 -0.0693 0.062 Uiso 0.353(12) 1 calc PR A 2
C14B C 0.0627(3) -0.3006(6) -0.0278(4) 0.041(3) Uiso 0.353(12) 1 d PG A 2
H14B H 0.0418 -0.2763 -0.0180 0.050 Uiso 0.353(12) 1 calc PR A 2
C15 C 0.10397(11) -0.1509(2) 0.06739(13) 0.0312(7) Uani 1 1 d . A .
H15A H 0.1087 -0.2195 0.0849 0.037 Uiso 1 1 calc R . .
H15B H 0.0717 -0.1300 0.0524 0.037 Uiso 1 1 calc R . .
C16 C 0.19206(10) 0.0001(2) 0.04933(12) 0.0281(7) Uani 1 1 d . . .
H16A H 0.1906 -0.0667 0.0316 0.034 Uiso 1 1 calc R . .
H16B H 0.2084 0.0500 0.0395 0.034 Uiso 1 1 calc R . .
N17 N 0.21799(8) -0.0138(2) 0.10864(10) 0.0273(6) Uani 1 1 d . . .
C18 C 0.26665(10) -0.0077(3) 0.13594(13) 0.0311(7) Uani 1 1 d . . .
C19 C 0.28919(11) 0.0043(3) 0.10800(15) 0.0407(8) Uani 1 1 d . . .
H19A H 0.2726 -0.0021 0.0691 0.049 Uiso 1 1 calc R . .
C20 C 0.33621(12) 0.0259(3) 0.13652(17) 0.0517(10) Uani 1 1 d . . .
H20A H 0.3512 0.0353 0.1168 0.062 Uiso 1 1 calc R . .
C21 C 0.36080(13) 0.0334(4) 0.19254(18) 0.0617(13) Uani 1 1 d . . .
H21A H 0.3926 0.0501 0.2117 0.074 Uiso 1 1 calc R . .
C22 C 0.33909(12) 0.0167(4) 0.22108(17) 0.0610(13) Uani 1 1 d . . .
H22A H 0.3564 0.0186 0.2601 0.073 Uiso 1 1 calc R . .
C23 C 0.29218(11) -0.0030(3) 0.19315(15) 0.0424(9) Uani 1 1 d . . .
H23A H 0.2775 -0.0132 0.2131 0.051 Uiso 1 1 calc R . .
C24 C 0.19928(10) -0.0928(2) 0.12817(13) 0.0300(7) Uani 1 1 d . . .
H24A H 0.2217 -0.1063 0.1676 0.036 Uiso 1 1 calc R . .
H24B H 0.1950 -0.1578 0.1078 0.036 Uiso 1 1 calc R . .
C25 C 0.14897(11) -0.1019(2) 0.18263(13) 0.0285(7) Uani 1 1 d . . .
C26 C 0.11586(11) -0.1665(3) 0.18132(14) 0.0337(7) Uani 1 1 d . . .
H26A H 0.0894 -0.1849 0.1470 0.040 Uiso 1 1 calc R . .
C27 C 0.12134(12) -0.2040(3) 0.22976(14) 0.0371(8) Uani 1 1 d . . .
H27A H 0.0989 -0.2485 0.2287 0.045 Uiso 1 1 calc R . .
C28 C 0.15966(11) -0.1764(3) 0.27970(14) 0.0361(8) Uani 1 1 d . . .
H28A H 0.1637 -0.2033 0.3129 0.043 Uiso 1 1 calc R . .
C29 C 0.19222(11) -0.1098(3) 0.28171(14) 0.0332(7) Uani 1 1 d . . .
H29A H 0.2180 -0.0898 0.3162 0.040 Uiso 1 1 calc R . .
C30 C 0.18704(11) -0.0725(2) 0.23328(13) 0.0288(7) Uani 1 1 d . . .
H30A H 0.2093 -0.0270 0.2346 0.035 Uiso 1 1 calc R . .
C31 C 0.06472(11) 0.0665(3) 0.15918(13) 0.0317(7) Uani 1 1 d . . .
C32 C 0.06932(14) 0.0663(4) 0.21044(16) 0.0538(11) Uani 1 1 d . . .
H32A H 0.0913 0.1099 0.2388 0.065 Uiso 1 1 calc R . .
C33 C 0.04166(14) 0.0020(4) 0.22027(16) 0.0595(12) Uani 1 1 d . . .
H33A H 0.0450 0.0019 0.2554 0.071 Uiso 1 1 calc R . .
C34 C 0.00964(12) -0.0612(3) 0.17917(15) 0.0434(9) Uani 1 1 d . . .
H34A H -0.0089 -0.1053 0.1860 0.052 Uiso 1 1 calc R . .
C35 C 0.00445(10) -0.0604(3) 0.12778(13) 0.0311(7) Uani 1 1 d . . .
H35A H -0.0178 -0.1037 0.0994 0.037 Uiso 1 1 calc R . .
C36 C 0.03174(10) 0.0033(2) 0.11756(13) 0.0279(7) Uani 1 1 d . . .
H36A H 0.0279 0.0039 0.0822 0.034 Uiso 1 1 calc R . .
C37 C 0.15081(10) 0.1761(3) 0.21537(12) 0.0299(7) Uani 1 1 d . . .
H37A H 0.1450 0.2417 0.2284 0.036 Uiso 1 1 calc R . .
H37B H 0.1534 0.1207 0.2407 0.036 Uiso 1 1 calc R . .
N38 N 0.19432(8) 0.1842(2) 0.21809(10) 0.0281(6) Uani 1 1 d . . .
C39 C 0.23488(11) 0.1698(2) 0.27151(13) 0.0296(7) Uani 1 1 d . . .
C40 C 0.23279(12) 0.1569(3) 0.31854(13) 0.0338(7) Uani 1 1 d . . .
H40A H 0.2044 0.1654 0.3164 0.041 Uiso 1 1 calc R . .
C41 C 0.27211(12) 0.1315(3) 0.36841(14) 0.0378(8) Uani 1 1 d . . .
H41A H 0.2702 0.1217 0.4000 0.045 Uiso 1 1 calc R . .
C42 C 0.31388(12) 0.1204(3) 0.37259(14) 0.0386(8) Uani 1 1 d . . .
H42A H 0.3405 0.1014 0.4066 0.046 Uiso 1 1 calc R . .
C43 C 0.31639(12) 0.1371(3) 0.32674(14) 0.0380(8) Uani 1 1 d . . .
H43A H 0.3452 0.1315 0.3296 0.046 Uiso 1 1 calc R . .
C44 C 0.27749(11) 0.1621(3) 0.27647(14) 0.0331(7) Uani 1 1 d . . .
H44A H 0.2799 0.1739 0.2454 0.040 Uiso 1 1 calc R . .
C45 C 0.19575(11) 0.2686(2) 0.18510(12) 0.0278(7) Uani 1 1 d . . .
H45A H 0.2274 0.2754 0.1930 0.033 Uiso 1 1 calc R . .
H45B H 0.1877 0.3340 0.1959 0.033 Uiso 1 1 calc R . .
C46 C 0.06867(11) 0.2693(3) 0.12600(13) 0.0310(7) Uani 1 1 d . A .
H46A H 0.0415 0.2619 0.0883 0.037 Uiso 1 1 calc R . .
H46B H 0.0574 0.2818 0.1510 0.037 Uiso 1 1 calc R . .
N47 N 0.09539(9) 0.3600(2) 0.12758(11) 0.0321(6) Uani 1 1 d . . .
C48A C 0.07234(19) 0.4489(5) 0.1278(3) 0.0266(16) Uiso 0.647(12) 1 d P A 1
C49A C 0.0613(2) 0.4640(6) 0.1677(3) 0.0373(16) Uiso 0.647(12) 1 d P A 1
H49A H 0.0696 0.4130 0.1953 0.045 Uiso 0.647(12) 1 calc PR A 1
C50A C 0.0386(2) 0.5516(5) 0.1677(3) 0.0425(18) Uiso 0.647(12) 1 d P A 1
H50A H 0.0316 0.5615 0.1954 0.051 Uiso 0.647(12) 1 calc PR A 1
C51A C 0.0262(2) 0.6241(6) 0.1276(3) 0.0351(16) Uiso 0.647(12) 1 d P A 1
H51A H 0.0106 0.6843 0.1280 0.042 Uiso 0.647(12) 1 calc PR A 1
C52A C 0.0356(2) 0.6131(5) 0.0866(3) 0.0398(16) Uiso 0.647(12) 1 d P A 1
H52A H 0.0262 0.6637 0.0586 0.048 Uiso 0.647(12) 1 calc PR A 1
C53A C 0.0597(2) 0.5242(5) 0.0877(4) 0.0368(17) Uiso 0.647(12) 1 d P A 1
H53A H 0.0674 0.5154 0.0606 0.044 Uiso 0.647(12) 1 calc PR A 1
C48B C 0.0690(3) 0.4665(9) 0.1126(5) 0.024(3) Uiso 0.353(12) 1 d P A 2
C49B C 0.0571(3) 0.4906(9) 0.1515(5) 0.027(3) Uiso 0.353(12) 1 d P A 2
H49B H 0.0661 0.4452 0.1816 0.032 Uiso 0.353(12) 1 calc PR A 2
C50B C 0.0326(3) 0.5790(10) 0.1467(6) 0.028(3) Uiso 0.353(12) 1 d P A 2
H50B H 0.0252 0.5963 0.1734 0.034 Uiso 0.353(12) 1 calc PR A 2
C51B C 0.0194(4) 0.6407(8) 0.1019(6) 0.035(3) Uiso 0.353(12) 1 d P A 2
H51B H 0.0020 0.7012 0.0970 0.042 Uiso 0.353(12) 1 calc PR A 2
C52B C 0.0316(4) 0.6158(9) 0.0620(6) 0.047(3) Uiso 0.353(12) 1 d P A 2
H52B H 0.0233 0.6604 0.0318 0.056 Uiso 0.353(12) 1 calc PR A 2
C53B C 0.0554(4) 0.5258(8) 0.0689(6) 0.031(3) Uiso 0.353(12) 1 d P A 2
H53B H 0.0623 0.5060 0.0420 0.037 Uiso 0.353(12) 1 calc PR A 2
C54 C 0.11394(11) 0.3549(2) 0.09188(13) 0.0284(7) Uani 1 1 d . A .
H54A H 0.1292 0.4213 0.0942 0.034 Uiso 1 1 calc R . .
H54B H 0.0883 0.3458 0.0534 0.034 Uiso 1 1 calc R . .
C55 C 0.18948(10) 0.2948(2) 0.08178(12) 0.0264(7) Uani 1 1 d . . .
C56 C 0.17655(12) 0.3786(3) 0.04595(13) 0.0344(7) Uani 1 1 d . . .
H56A H 0.1489 0.4147 0.0350 0.041 Uiso 1 1 calc R . .
C57 C 0.20406(13) 0.4090(3) 0.02630(15) 0.0448(9) Uani 1 1 d . . .
H57A H 0.1952 0.4663 0.0020 0.054 Uiso 1 1 calc R . .
C58 C 0.24415(13) 0.3571(3) 0.04156(14) 0.0425(9) Uani 1 1 d . . .
H58A H 0.2628 0.3788 0.0280 0.051 Uiso 1 1 calc R . .
C59 C 0.25709(12) 0.2732(3) 0.07664(14) 0.0362(8) Uani 1 1 d . . .
H59A H 0.2844 0.2365 0.0867 0.043 Uiso 1 1 calc R . .
C60 C 0.23016(11) 0.2425(2) 0.09720(13) 0.0289(7) Uani 1 1 d . . .
H60A H 0.2395 0.1856 0.1218 0.035 Uiso 1 1 calc R . .
B2 B 0.2389(4) 0.2036(8) 0.4794(4) 0.0617(16) Uani 0.50 1 d PD . .
F3 F 0.2467(3) 0.2710(9) 0.4470(4) 0.1217(14) Uani 0.50 1 d PD . .
F4 F 0.1979(3) 0.1447(7) 0.4462(3) 0.1217(14) Uani 0.50 1 d PD . .
F5 F 0.2737(3) 0.1442(7) 0.5029(4) 0.1217(14) Uani 0.50 1 d PD . .
F6 F 0.2378(3) 0.2400(9) 0.5230(4) 0.1217(14) Uani 0.50 1 d PD . .
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'
Cl Cl 0.1484 0.1585 '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
P3 Co1 P1 177.34(4) . .
P3 Co1 P4 81.02(3) . .
P1 Co1 P4 100.09(3) . .
P3 Co1 P2 95.23(3) . .
P1 Co1 P2 82.15(3) . .
P4 Co1 P2 125.04(3) . .
P3 Co1 Cl1 91.57(3) . .
P1 Co1 Cl1 90.30(3) . .
P4 Co1 Cl1 110.40(3) . .
P2 Co1 Cl1 124.55(3) . .
F2 B1 F2 110.6(6) 2 .
F2 B1 F1 109.53(19) 2 2
F2 B1 F1 110.60(15) . 2
F2 B1 F1 110.60(15) 2 .
F2 B1 F1 109.53(18) . .
F1 B1 F1 105.9(6) 2 .
C1 P1 C7 99.71(14) . .
C1 P1 C16 102.01(14) . .
C7 P1 C16 102.40(14) . .
C1 P1 Co1 123.91(11) . .
C7 P1 Co1 108.62(10) . .
C16 P1 Co1 117.01(10) . .
C25 P2 C24 102.62(14) . .
C25 P2 C15 102.48(15) . .
C24 P2 C15 101.22(15) . .
C25 P2 Co1 124.08(11) . .
C24 P2 Co1 117.15(10) . .
C15 P2 Co1 106.13(11) . .
C31 P3 C46 101.14(15) . .
C31 P3 C37 103.39(14) . .
C46 P3 C37 103.15(15) . .
C31 P3 Co1 119.55(11) . .
C46 P3 Co1 110.36(11) . .
C37 P3 Co1 116.98(10) . .
C55 P4 C54 101.84(14) . .
C55 P4 C45 102.21(13) . .
C54 P4 C45 101.89(15) . .
C55 P4 Co1 122.84(10) . .
C54 P4 Co1 107.27(10) . .
C45 P4 Co1 117.86(10) . .
C2 C1 C6 118.9(3) . .
C2 C1 P1 123.3(2) . .
C6 C1 P1 117.7(2) . .
C1 C2 C3 120.0(3) . .
C1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
C4 C3 C2 120.5(3) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C5 C4 C3 119.7(3) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
C6 C5 C4 120.1(3) . .
C6 C5 H5A 119.9 . .
C4 C5 H5A 119.9 . .
C5 C6 C1 120.8(3) . .
C5 C6 H6A 119.6 . .
C1 C6 H6A 119.6 . .
N8 C7 P1 111.4(2) . .
N8 C7 H7A 109.3 . .
P1 C7 H7A 109.3 . .
N8 C7 H7B 109.3 . .
P1 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
C9B N8 C15 123.7(5) . .
C9A N8 C15 112.0(3) . .
C9B N8 C7 105.8(5) . .
C9A N8 C7 116.2(3) . .
C15 N8 C7 115.0(2) . .
C10A C9A C14A 119.0 . .
C10A C9A N8 117.0(3) . .
C14A C9A N8 123.9(3) . .
C11A C10A C9A 121.0 . .
C11A C10A H10A 119.5 . .
C9A C10A H10A 119.5 . .
C10A C11A C12A 121.9 . .
C10A C11A H11A 119.1 . .
C12A C11A H11A 119.1 . .
C11A C12A C13A 118.3 . .
C11A C12A H12A 120.9 . .
C13A C12A H12A 120.9 . .
C14A C13A C12A 119.0 . .
C14A C13A H13A 120.5 . .
C12A C13A H13A 120.5 . .
C9A C14A C13A 121.0 . .
C9A C14A H14A 119.5 . .
C13A C14A H14A 119.5 . .
C10B C9B C14B 118.9 . .
C10B C9B N8 121.5(5) . .
C14B C9B N8 119.4(5) . .
C11B C10B C9B 121.0 . .
C11B C10B H10B 119.5 . .
C9B C10B H10B 119.5 . .
C10B C11B C12B 121.9 . .
C10B C11B H11B 119.1 . .
C12B C11B H11B 119.1 . .
C11B C12B C13B 118.2 . .
C11B C12B H12B 120.9 . .
C13B C12B H12B 120.9 . .
C14B C13B C12B 118.9 . .
C14B C13B H13B 120.5 . .
C12B C13B H13B 120.5 . .
C9B C14B C13B 121.0 . .
C9B C14B H14B 119.5 . .
C13B C14B H14B 119.5 . .
N8 C15 P2 109.3(2) . .
N8 C15 H15A 109.8 . .
P2 C15 H15A 109.8 . .
N8 C15 H15B 109.8 . .
P2 C15 H15B 109.8 . .
H15A C15 H15B 108.3 . .
N17 C16 P1 113.0(2) . .
N17 C16 H16A 109.0 . .
P1 C16 H16A 109.0 . .
N17 C16 H16B 109.0 . .
P1 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
C18 N17 C16 116.9(3) . .
C18 N17 C24 116.9(3) . .
C16 N17 C24 114.3(2) . .
C19 C18 C23 118.6(3) . .
C19 C18 N17 122.7(3) . .
C23 C18 N17 118.4(3) . .
C18 C19 C20 120.6(3) . .
C18 C19 H19A 119.7 . .
C20 C19 H19A 119.7 . .
C21 C20 C19 120.5(4) . .
C21 C20 H20A 119.8 . .
C19 C20 H20A 119.8 . .
C20 C21 C22 119.5(4) . .
C20 C21 H21A 120.3 . .
C22 C21 H21A 120.3 . .
C21 C22 C23 120.6(4) . .
C21 C22 H22A 119.7 . .
C23 C22 H22A 119.7 . .
C22 C23 C18 120.2(4) . .
C22 C23 H23A 119.9 . .
C18 C23 H23A 119.9 . .
N17 C24 P2 112.9(2) . .
N17 C24 H24A 109.0 . .
P2 C24 H24A 109.0 . .
N17 C24 H24B 109.0 . .
P2 C24 H24B 109.0 . .
H24A C24 H24B 107.8 . .
C26 C25 C30 119.5(3) . .
C26 C25 P2 121.3(2) . .
C30 C25 P2 119.2(2) . .
C27 C26 C25 120.3(3) . .
C27 C26 H26A 119.8 . .
C25 C26 H26A 119.8 . .
C28 C27 C26 119.8(3) . .
C28 C27 H27A 120.1 . .
C26 C27 H27A 120.1 . .
C27 C28 C29 120.5(3) . .
C27 C28 H28A 119.7 . .
C29 C28 H28A 119.7 . .
C28 C29 C30 119.9(3) . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C29 C30 C25 119.9(3) . .
C29 C30 H30A 120.0 . .
C25 C30 H30A 120.0 . .
C32 C31 C36 119.3(3) . .
C32 C31 P3 121.0(3) . .
C36 C31 P3 119.7(2) . .
C31 C32 C33 120.2(3) . .
C31 C32 H32A 119.9 . .
C33 C32 H32A 119.9 . .
C34 C33 C32 120.1(3) . .
C34 C33 H33A 120.0 . .
C32 C33 H33A 120.0 . .
C33 C34 C35 120.1(3) . .
C33 C34 H34A 120.0 . .
C35 C34 H34A 120.0 . .
C34 C35 C36 120.3(3) . .
C34 C35 H35A 119.8 . .
C36 C35 H35A 119.8 . .
C35 C36 C31 120.0(3) . .
C35 C36 H36A 120.0 . .
C31 C36 H36A 120.0 . .
N38 C37 P3 114.1(2) . .
N38 C37 H37A 108.7 . .
P3 C37 H37A 108.7 . .
N38 C37 H37B 108.7 . .
P3 C37 H37B 108.7 . .
H37A C37 H37B 107.6 . .
C39 N38 C37 115.9(2) . .
C39 N38 C45 116.2(2) . .
C37 N38 C45 113.7(3) . .
C44 C39 C40 118.5(3) . .
C44 C39 N38 119.4(3) . .
C40 C39 N38 121.9(3) . .
C41 C40 C39 120.2(3) . .
C41 C40 H40A 119.9 . .
C39 C40 H40A 119.9 . .
C42 C41 C40 120.9(3) . .
C42 C41 H41A 119.6 . .
C40 C41 H41A 119.6 . .
C43 C42 C41 119.0(3) . .
C43 C42 H42A 120.5 . .
C41 C42 H42A 120.5 . .
C42 C43 C44 121.0(3) . .
C42 C43 H43A 119.5 . .
C44 C43 H43A 119.5 . .
C43 C44 C39 120.2(3) . .
C43 C44 H44A 119.9 . .
C39 C44 H44A 119.9 . .
N38 C45 P4 112.6(2) . .
N38 C45 H45A 109.1 . .
P4 C45 H45A 109.1 . .
N38 C45 H45B 109.1 . .
P4 C45 H45B 109.1 . .
H45A C45 H45B 107.8 . .
N47 C46 P3 114.1(2) . .
N47 C46 H46A 108.7 . .
P3 C46 H46A 108.7 . .
N47 C46 H46B 108.7 . .
P3 C46 H46B 108.7 . .
H46A C46 H46B 107.6 . .
C48A N47 C54 119.7(4) . .
C48A N47 C46 108.1(3) . .
C54 N47 C46 115.8(2) . .
C54 N47 C48B 104.3(5) . .
C46 N47 C48B 115.4(4) . .
C53A C48A C49A 118.5(6) . .
C53A C48A N47 120.3(6) . .
C49A C48A N47 121.2(6) . .
C50A C49A C48A 121.0(7) . .
C50A C49A H49A 119.5 . .
C48A C49A H49A 119.5 . .
C51A C50A C49A 119.4(7) . .
C51A C50A H50A 120.3 . .
C49A C50A H50A 120.3 . .
C50A C51A C52A 122.4(6) . .
C50A C51A H51A 118.8 . .
C52A C51A H51A 118.8 . .
C51A C52A C53A 117.6(7) . .
C51A C52A H52A 121.2 . .
C53A C52A H52A 121.2 . .
C48A C53A C52A 121.1(7) . .
C48A C53A H53A 119.5 . .
C52A C53A H53A 119.5 . .
C53B C48B C49B 121.0(11) . .
C53B C48B N47 128.8(9) . .
C49B C48B N47 110.0(10) . .
C50B C49B C48B 121.2(11) . .
C50B C49B H49B 119.4 . .
C48B C49B H49B 119.4 . .
C51B C50B C49B 117.3(10) . .
C51B C50B H50B 121.3 . .
C49B C50B H50B 121.3 . .
C50B C51B C52B 121.3(11) . .
C50B C51B H51B 119.3 . .
C52B C51B H51B 119.3 . .
C53B C52B C51B 118.4(12) . .
C53B C52B H52B 120.8 . .
C51B C52B H52B 120.8 . .
C48B C53B C52B 120.6(12) . .
C48B C53B H53B 119.7 . .
C52B C53B H53B 119.7 . .
N47 C54 P4 113.2(2) . .
N47 C54 H54A 108.9 . .
P4 C54 H54A 108.9 . .
N47 C54 H54B 108.9 . .
P4 C54 H54B 108.9 . .
H54A C54 H54B 107.7 . .
C56 C55 C60 119.1(3) . .
C56 C55 P4 123.6(2) . .
C60 C55 P4 117.4(2) . .
C57 C56 C55 120.0(3) . .
C57 C56 H56A 120.0 . .
C55 C56 H56A 120.0 . .
C58 C57 C56 120.8(4) . .
C58 C57 H57A 119.6 . .
C56 C57 H57A 119.6 . .
C57 C58 C59 119.8(3) . .
C57 C58 H58A 120.1 . .
C59 C58 H58A 120.1 . .
C58 C59 C60 120.1(3) . .
C58 C59 H59A 119.9 . .
C60 C59 H59A 119.9 . .
C59 C60 C55 120.3(3) . .
C59 C60 H60A 119.9 . .
C55 C60 H60A 119.9 . .
F6 B2 F5 85.8(10) 7_556 .
F6 B2 F6 101.5(11) 7_556 .
F5 B2 F6 101.3(9) . .
F5 B2 F3 105.9(9) . .
F6 B2 F3 120.2(12) . .
F6 B2 F4 142.8(11) 7_556 .
F5 B2 F4 110.3(9) . .
F6 B2 F4 107.5(9) . .
F3 B2 F4 111.0(8) . .
F6 B2 B2 57.7(9) 7_556 7_556
F5 B2 B2 96.7(11) . 7_556
F3 B2 B2 80.5(10) . 7_556
F4 B2 B2 145.2(12) . 7_556
F6 B2 F3 100.3(10) 7_556 7_556
F5 B2 F3 84.1(7) . 7_556
F3 B2 F3 126.3(8) . 7_556
F4 B2 F3 114.2(8) . 7_556
B2 B2 F3 45.7(6) 7_556 7_556
F6 F3 B2 52.3(13) 7_556 .
B2 F3 B2 53.7(8) . 7_556
F3 F6 B2 95.6(16) 7_556 7_556
F3 F6 B2 130.2(19) 7_556 .
B2 F6 B2 78.5(11) 7_556 .
F3 F6 F5 123.6(19) 7_556 7_556
B2 F6 F5 51.2(7) 7_556 7_556
B2 F6 F5 91.0(8) . 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 P3 2.2014(9) .
Co1 P1 2.2133(8) .
Co1 P4 2.2303(8) .
Co1 P2 2.2368(9) .
Co1 Cl1 2.2870(8) .
B1 F2 1.364(5) 2
B1 F2 1.364(5) .
B1 F1 1.416(5) 2
B1 F1 1.416(5) .
P1 C1 1.818(3) .
P1 C7 1.843(3) .
P1 C16 1.861(3) .
P2 C25 1.828(3) .
P2 C24 1.856(3) .
P2 C15 1.866(3) .
P3 C31 1.819(3) .
P3 C46 1.831(3) .
P3 C37 1.852(3) .
P4 C55 1.829(3) .
P4 C54 1.858(3) .
P4 C45 1.860(3) .
C1 C2 1.382(4) .
C1 C6 1.406(4) .
C2 C3 1.396(4) .
C2 H2A 0.9500 .
C3 C4 1.386(5) .
C3 H3A 0.9500 .
C4 C5 1.381(5) .
C4 H4A 0.9500 .
C5 C6 1.377(5) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 N8 1.459(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
N8 C9B 1.441(6) .
N8 C9A 1.443(4) .
N8 C15 1.448(4) .
C9A C10A 1.3648 .
C9A C14A 1.3738 .
C10A C11A 1.3543 .
C10A H10A 0.9500 .
C11A C12A 1.3635 .
C11A H11A 0.9500 .
C12A C13A 1.4103 .
C12A H12A 0.9500 .
C13A C14A 1.3846 .
C13A H13A 0.9500 .
C14A H14A 0.9500 .
C9B C10B 1.3650 .
C9B C14B 1.3732 .
C10B C11B 1.3543 .
C10B H10B 0.9500 .
C11B C12B 1.3633 .
C11B H11B 0.9500 .
C12B C13B 1.4112 .
C12B H12B 0.9500 .
C13B C14B 1.3849 .
C13B H13B 0.9500 .
C14B H14B 0.9500 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 N17 1.453(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
N17 C18 1.423(4) .
N17 C24 1.465(4) .
C18 C19 1.384(5) .
C18 C23 1.393(5) .
C19 C20 1.398(5) .
C19 H19A 0.9500 .
C20 C21 1.366(6) .
C20 H20A 0.9500 .
C21 C22 1.382(6) .
C21 H21A 0.9500 .
C22 C23 1.391(5) .
C22 H22A 0.9500 .
C23 H23A 0.9500 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.394(4) .
C25 C30 1.398(4) .
C26 C27 1.385(5) .
C26 H26A 0.9500 .
C27 C28 1.384(5) .
C27 H27A 0.9500 .
C28 C29 1.387(5) .
C28 H28A 0.9500 .
C29 C30 1.389(4) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C32 1.391(5) .
C31 C36 1.394(4) .
C32 C33 1.398(5) .
C32 H32A 0.9500 .
C33 C34 1.376(5) .
C33 H33A 0.9500 .
C34 C35 1.386(5) .
C34 H34A 0.9500 .
C35 C36 1.390(4) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 N38 1.456(4) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
N38 C39 1.436(4) .
N38 C45 1.462(4) .
C39 C44 1.395(5) .
C39 C40 1.396(5) .
C40 C41 1.390(5) .
C40 H40A 0.9500 .
C41 C42 1.380(5) .
C41 H41A 0.9500 .
C42 C43 1.378(5) .
C42 H42A 0.9500 .
C43 C44 1.388(5) .
C43 H43A 0.9500 .
C44 H44A 0.9500 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 N47 1.475(4) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
N47 C48A 1.398(6) .
N47 C54 1.463(4) .
N47 C48B 1.579(12) .
C48A C53A 1.389(9) .
C48A C49A 1.393(9) .
C49A C50A 1.375(9) .
C49A H49A 0.9500 .
C50A C51A 1.365(9) .
C50A H50A 0.9500 .
C51A C52A 1.380(10) .
C51A H51A 0.9500 .
C52A C53A 1.406(9) .
C52A H52A 0.9500 .
C53A H53A 0.9500 .
C48B C53B 1.326(18) .
C48B C49B 1.409(15) .
C49B C50B 1.383(16) .
C49B H49B 0.9500 .
C50B C51B 1.368(17) .
C50B H50B 0.9500 .
C51B C52B 1.445(18) .
C51B H51B 0.9500 .
C52B C53B 1.376(16) .
C52B H52B 0.9500 .
C53B H53B 0.9500 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.395(5) .
C55 C60 1.396(4) .
C56 C57 1.387(5) .
C56 H56A 0.9500 .
C57 C58 1.378(6) .
C57 H57A 0.9500 .
C58 C59 1.383(5) .
C58 H58A 0.9500 .
C59 C60 1.390(4) .
C59 H59A 0.9500 .
C60 H60A 0.9500 .
B2 F6 1.110(14) 7_556
B2 F5 1.271(11) .
B2 F6 1.355(11) .
B2 F3 1.397(12) .
B2 F4 1.432(12) .
B2 B2 1.57(2) 7_556
B2 F3 1.923(14) 7_556
F3 F6 0.746(11) 7_556
F3 B2 1.923(14) 7_556
F5 F6 1.626(13) 7_556
F6 F3 0.746(11) 7_556
F6 B2 1.110(14) 7_556
F6 F5 1.626(13) 7_556
