#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:33:41 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228685 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/98/1549888.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_1549888
loop_
_publ_author_name
'Sung, Simon'
'Wang, Qingyang'
'Krämer, Tobias'
'Young, Rowan D.'
_publ_section_title
;
 Synthesis and reactivity of a PCcarbeneP cobalt(i) complex:
 the missing link in the cobalt PXP pincer series (X = B, C, N).
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              8234
_journal_page_last               8241
_journal_paper_doi               10.1039/c8sc02782j
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C84 H67 B1 Co1 F24 P4'
_chemical_formula_sum            'C84 H67 B Co F24 P4'
_chemical_formula_weight         1726.05
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2018-06-10 deposited with the CCDC.
2018-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                103.179(4)
_cell_angle_beta                 108.177(3)
_cell_angle_gamma                99.430(3)
_cell_formula_units_Z            2
_cell_length_a                   13.0252(15)
_cell_length_b                   17.6478(19)
_cell_length_c                   18.721(2)
_cell_measurement_reflns_used    55030
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.476
_cell_measurement_theta_min      2.336
_cell_volume                     3850.3(7)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55030
_diffrn_reflns_theta_full        27.476
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.336
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1758
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.104
_refine_diff_density_max         1.49
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9753
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         17502
_refine_ls_number_restraints     1068
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.0005168
_refine_ls_shift/su_mean         0.0000229
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 7.21P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1304
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1304
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              22
_reflns_limit_k_min              -22
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                12305
_reflns_number_total             17558
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.38
_oxford_diffrn_Wilson_scale      177.09
_oxford_refine_ls_r_factor_ref   0.0730
_oxford_refine_ls_scale          0.079267(13)
_oxford_reflns_number_all        17503
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c8sc02782j3.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1549887--1549897.cif.'
_cod_original_cell_volume        3850.4(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C84 H67 B1 Co1 F24 P4'
_cod_database_code               1549888
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_adp
Co1 Co -0.12058(3) 0.23950(2) 0.339183(19) 0.0139 1.0000 Uani U
P2 P -0.11417(5) 0.11163(4) 0.31825(4) 0.0144 1.0000 Uani U
C3 C -0.2455(2) 0.04091(15) 0.30016(15) 0.0168 1.0000 Uani U
C4 C -0.2528(2) -0.04114(16) 0.28786(16) 0.0203 1.0000 Uani U
C5 C -0.3524(2) -0.09358(16) 0.27638(17) 0.0237 1.0000 Uani U
C6 C -0.4451(2) -0.06493(17) 0.27745(17) 0.0232 1.0000 Uani U
C7 C -0.4381(2) 0.01650(17) 0.29068(18) 0.0254 1.0000 Uani U
C8 C -0.3390(2) 0.06934(16) 0.30146(17) 0.0208 1.0000 Uani U
C9 C -0.0613(2) 0.05696(15) 0.24796(15) 0.0175 1.0000 Uani U
C10 C 0.0538(2) 0.06875(17) 0.26514(17) 0.0230 1.0000 Uani U
C11 C 0.0941(2) 0.03339(18) 0.20895(19) 0.0285 1.0000 Uani U
C12 C 0.0211(3) -0.01387(18) 0.13449(18) 0.0287 1.0000 Uani U
C13 C -0.0934(3) -0.02681(17) 0.11698(17) 0.0255 1.0000 Uani U
C14 C -0.1340(2) 0.00805(16) 0.17336(16) 0.0202 1.0000 Uani U
C15 C -0.0236(2) 0.11246(15) 0.41414(15) 0.0169 1.0000 Uani U
C16 C 0.0424(2) 0.06010(16) 0.43312(16) 0.0205 1.0000 Uani U
C17 C 0.1161(2) 0.07746(18) 0.51007(17) 0.0240 1.0000 Uani U
C18 C 0.1229(2) 0.14619(18) 0.56685(16) 0.0227 1.0000 Uani U
C19 C 0.0532(2) 0.19642(16) 0.54863(16) 0.0203 1.0000 Uani U
C20 C -0.0227(2) 0.17991(15) 0.47162(15) 0.0166 1.0000 Uani U
C1 C -0.0956(2) 0.23087(15) 0.44179(14) 0.0153 1.0000 Uani U
C22 C -0.1364(2) 0.27840(15) 0.49751(15) 0.0166 1.0000 Uani U
C23 C -0.1374(2) 0.26538(16) 0.56879(16) 0.0210 1.0000 Uani U
C24 C -0.1758(2) 0.31542(18) 0.61732(16) 0.0252 1.0000 Uani U
C25 C -0.2131(2) 0.37971(17) 0.59722(16) 0.0248 1.0000 Uani U
C26 C -0.2198(2) 0.39112(16) 0.52505(16) 0.0216 1.0000 Uani U
C27 C -0.1840(2) 0.33952(15) 0.47515(15) 0.0162 1.0000 Uani U
P1 P -0.21989(5) 0.32473(4) 0.37050(4) 0.0152 1.0000 Uani U
C29 C -0.3716(2) 0.27816(15) 0.33630(16) 0.0188 1.0000 Uani U
C30 C -0.4426(2) 0.28093(17) 0.26394(17) 0.0253 1.0000 Uani U
C31 C -0.5568(3) 0.24614(19) 0.23738(19) 0.0331 1.0000 Uani U
C32 C -0.6012(2) 0.20846(18) 0.2814(2) 0.0328 1.0000 Uani U
C33 C -0.5317(3) 0.20461(17) 0.35335(19) 0.0290 1.0000 Uani U
C34 C -0.4175(2) 0.23942(16) 0.38055(17) 0.0231 1.0000 Uani U
C35 C -0.2202(2) 0.42310(15) 0.35418(15) 0.0176 1.0000 Uani U
C36 C -0.1340(2) 0.46331(16) 0.33657(16) 0.0220 1.0000 Uani U
C37 C -0.1354(3) 0.53641(17) 0.32066(18) 0.0275 1.0000 Uani U
C38 C -0.2232(3) 0.57062(17) 0.32218(18) 0.0278 1.0000 Uani U
C39 C -0.3083(2) 0.53270(17) 0.34173(18) 0.0262 1.0000 Uani U
C40 C -0.3071(2) 0.45963(16) 0.35749(16) 0.0213 1.0000 Uani U
P4 P 0.05385(6) 0.31347(4) 0.37922(4) 0.0187 1.0000 Uani U
C42 C 0.1040(2) 0.36316(18) 0.31638(18) 0.0275 1.0000 Uani U
C43 C 0.1706(2) 0.26934(18) 0.41256(19) 0.0302 1.0000 Uani U
C44 C 0.0873(3) 0.39773(18) 0.46686(18) 0.0302 1.0000 Uani U
P3 P -0.18226(6) 0.22897(4) 0.20980(4) 0.0182 1.0000 Uani U
C46 C -0.3141(2) 0.15308(16) 0.15382(16) 0.0233 1.0000 Uani U
C47 C -0.0946(3) 0.20082(18) 0.15346(17) 0.0264 1.0000 Uani U
C48 C -0.2148(3) 0.31308(17) 0.17324(17) 0.0257 1.0000 Uani U
F49 F 0.05885(15) 0.50730(10) 0.22097(10) 0.0303 1.0000 Uani U
C50 C 0.1034(2) 0.46954(16) 0.17210(16) 0.0207 1.0000 Uani U
F51 F 0.02912(16) 0.39915(10) 0.12943(11) 0.0348 1.0000 Uani U
F52 F 0.19172(15) 0.45152(12) 0.21912(11) 0.0355 1.0000 Uani U
C53 C 0.1356(2) 0.51779(15) 0.12333(15) 0.0165 1.0000 Uani U
C54 C 0.1415(2) 0.47902(15) 0.05216(16) 0.0187 1.0000 Uani U
C55 C 0.1745(2) 0.52586(15) 0.00883(15) 0.0167 1.0000 Uani U
C56 C 0.1999(2) 0.60981(15) 0.03606(15) 0.0156 1.0000 Uani U
C57 C 0.1969(2) 0.65018(15) 0.10888(15) 0.0146 1.0000 Uani U
C58 C 0.1644(2) 0.60142(15) 0.15121(15) 0.0165 1.0000 Uani U
B1 B 0.2157(2) 0.74780(17) 0.14068(17) 0.0149 1.0000 Uani U
C60 C 0.2851(2) 0.78305(15) 0.23631(15) 0.0151 1.0000 Uani U
C61 C 0.3704(2) 0.75113(15) 0.27476(15) 0.0166 1.0000 Uani U
C62 C 0.4365(2) 0.78514(16) 0.35420(16) 0.0202 1.0000 Uani U
C63 C 0.4196(2) 0.85203(16) 0.39990(16) 0.0234 1.0000 Uani U
C64 C 0.3351(2) 0.88475(16) 0.36330(16) 0.0221 1.0000 Uani U
C65 C 0.2709(2) 0.85146(15) 0.28326(16) 0.0186 1.0000 Uani U
C66 C 0.3124(3) 0.95693(19) 0.40946(19) 0.0343 1.0000 Uani U
F67 F 0.3658(2) 0.97602(15) 0.48642(12) 0.0616 1.0000 Uani U
F68 F 0.20473(19) 0.94570(15) 0.39894(15) 0.0725 1.0000 Uani U
F69 F 0.3408(3) 1.02200(13) 0.38950(18) 0.0918 1.0000 Uani U
C70 C 0.5291(2) 0.74922(18) 0.38974(17) 0.0272 1.0000 Uani U
F71 F 0.5756(2) 0.77737(15) 0.46731(12) 0.0704 1.0000 Uani U
F72 F 0.49492(17) 0.66929(11) 0.37319(13) 0.0462 1.0000 Uani U
F73 F 0.60992(17) 0.75804(17) 0.36053(17) 0.0674 1.0000 Uani U
C74 C 0.0885(2) 0.75994(14) 0.11816(15) 0.0144 1.0000 Uani U
C75 C 0.0267(2) 0.76752(15) 0.04506(15) 0.0153 1.0000 Uani U
C76 C -0.0846(2) 0.77074(15) 0.02468(15) 0.0168 1.0000 Uani U
C77 C -0.1436(2) 0.78267(17) -0.05233(16) 0.0221 1.0000 Uani U
F78 F -0.24203(14) 0.79863(13) -0.05856(10) 0.0369 1.0000 Uani U
F79 F -0.08475(16) 0.84552(12) -0.06474(11) 0.0404 1.0000 Uani U
F80 F -0.16212(18) 0.71953(12) -0.11401(10) 0.0457 1.0000 Uani U
C81 C -0.1397(2) 0.76488(15) 0.07703(16) 0.0182 1.0000 Uani U
C82 C -0.0809(2) 0.75700(16) 0.14893(16) 0.0186 1.0000 Uani U
C83 C 0.0305(2) 0.75442(15) 0.16878(15) 0.0158 1.0000 Uani U
C84 C -0.1330(3) 0.7545(2) 0.20911(19) 0.0310 1.0000 Uani U
F85 F -0.10502(17) 0.70353(12) 0.24920(12) 0.0403 1.0000 Uani U
F86 F -0.0959(3) 0.82602(14) 0.26620(16) 0.0747 1.0000 Uani U
F87 F -0.24157(18) 0.7388(2) 0.18139(16) 0.0912 1.0000 Uani U
C88 C 0.2917(2) 0.80007(15) 0.10469(14) 0.0147 1.0000 Uani U
C89 C 0.3809(2) 0.77651(14) 0.08723(15) 0.0149 1.0000 Uani U
C90 C 0.4531(2) 0.82587(15) 0.06531(14) 0.0147 1.0000 Uani U
C91 C 0.5439(2) 0.79717(16) 0.04294(16) 0.0204 1.0000 Uani U
F92 F 0.64299(14) 0.85149(11) 0.07920(12) 0.0372 1.0000 Uani U
F93 F 0.55816(14) 0.72885(10) 0.05836(12) 0.0334 1.0000 Uani U
F94 F 0.52263(16) 0.78330(13) -0.03459(11) 0.0401 1.0000 Uani U
C95 C 0.4415(2) 0.90176(15) 0.06210(15) 0.0169 1.0000 Uani U
C96 C 0.3541(2) 0.92660(15) 0.07949(15) 0.0162 1.0000 Uani U
C97 C 0.2812(2) 0.87687(15) 0.10009(15) 0.0152 1.0000 Uani U
C98 C 0.3409(2) 1.00858(16) 0.07596(17) 0.0224 1.0000 Uani U
F99 F 0.2488(2) 1.02319(14) 0.0825(2) 0.0730 1.0000 Uani U
F100 F 0.3409(3) 1.02083(14) 0.00832(15) 0.0662 1.0000 Uani U
F101 F 0.4243(2) 1.06650(12) 0.12879(19) 0.0904 1.0000 Uani U
C102 C 0.1862(2) 0.48432(16) -0.06605(16) 0.0206 1.0000 Uani U
F103 F 0.21375(18) 0.53418(10) -0.10487(10) 0.0370 1.0000 Uani U
F104 F 0.09105(15) 0.43000(11) -0.11672(10) 0.0348 1.0000 Uani U
F105 F 0.26335(16) 0.44244(12) -0.05359(11) 0.0366 1.0000 Uani U
C106 C 0.4566(3) 0.4111(2) 0.1237(2) 0.0384 1.0000 Uani U
C107 C 0.4093(3) 0.4454(2) 0.1752(2) 0.0335 1.0000 Uani U
C108 C 0.4255(3) 0.52831(19) 0.19886(18) 0.0304 1.0000 Uani U
C109 C 0.4884(3) 0.5759(2) 0.1706(2) 0.0342 1.0000 Uani U
C110 C 0.5358(3) 0.5414(2) 0.1195(2) 0.0436 1.0000 Uani U
C111 C 0.5192(3) 0.4588(2) 0.0957(2) 0.0451 1.0000 Uani U
C112 C -0.4510(3) 0.4847(2) -0.4294(2) 0.0412 1.0000 Uani U
C113 C -0.4550(3) 0.5624(2) -0.4301(2) 0.0384 1.0000 Uani U
C114 C -0.5043(3) 0.5774(2) -0.5002(2) 0.0420 1.0000 Uani U
H41 H -0.1885 -0.0609 0.2871 0.0258 1.0000 Uiso .
H51 H -0.3560 -0.1488 0.2679 0.0282 1.0000 Uiso .
H61 H -0.5134 -0.1010 0.2690 0.0284 1.0000 Uiso .
H71 H -0.5023 0.0366 0.2927 0.0316 1.0000 Uiso .
H81 H -0.3347 0.1256 0.3103 0.0246 1.0000 Uiso .
H101 H 0.1046 0.1005 0.3152 0.0285 1.0000 Uiso .
H111 H 0.1727 0.0410 0.2205 0.0351 1.0000 Uiso .
H121 H 0.0501 -0.0378 0.0965 0.0354 1.0000 Uiso .
H131 H -0.1433 -0.0595 0.0656 0.0308 1.0000 Uiso .
H141 H -0.2135 -0.0021 0.1603 0.0245 1.0000 Uiso .
H161 H 0.0379 0.0134 0.3941 0.0255 1.0000 Uiso .
H171 H 0.1610 0.0421 0.5241 0.0295 1.0000 Uiso .
H181 H 0.1749 0.1592 0.6190 0.0273 1.0000 Uiso .
H191 H 0.0576 0.2434 0.5884 0.0258 1.0000 Uiso .
H231 H -0.1113 0.2220 0.5848 0.0262 1.0000 Uiso .
H241 H -0.1764 0.3053 0.6647 0.0320 1.0000 Uiso .
H251 H -0.2368 0.4157 0.6313 0.0302 1.0000 Uiso .
H261 H -0.2495 0.4334 0.5092 0.0266 1.0000 Uiso .
H301 H -0.4130 0.3082 0.2340 0.0309 1.0000 Uiso .
H311 H -0.6042 0.2468 0.1879 0.0408 1.0000 Uiso .
H321 H -0.6786 0.1862 0.2642 0.0404 1.0000 Uiso .
H331 H -0.5629 0.1787 0.3841 0.0361 1.0000 Uiso .
H341 H -0.3687 0.2370 0.4306 0.0287 1.0000 Uiso .
H361 H -0.0744 0.4392 0.3343 0.0271 1.0000 Uiso .
H371 H -0.0759 0.5626 0.3085 0.0337 1.0000 Uiso .
H381 H -0.2251 0.6201 0.3106 0.0332 1.0000 Uiso .
H391 H -0.3668 0.5573 0.3453 0.0326 1.0000 Uiso .
H401 H -0.3671 0.4339 0.3692 0.0262 1.0000 Uiso .
H421 H 0.0498 0.3905 0.2922 0.0432 1.0000 Uiso .
H423 H 0.1742 0.4024 0.3471 0.0429 1.0000 Uiso .
H422 H 0.1134 0.3239 0.2756 0.0423 1.0000 Uiso .
H432 H 0.1587 0.2393 0.4474 0.0473 1.0000 Uiso .
H431 H 0.2381 0.3105 0.4390 0.0472 1.0000 Uiso .
H433 H 0.1741 0.2338 0.3658 0.0469 1.0000 Uiso .
H443 H 0.0752 0.3775 0.5081 0.0473 1.0000 Uiso .
H441 H 0.0392 0.4322 0.4549 0.0471 1.0000 Uiso .
H442 H 0.1643 0.4269 0.4831 0.0471 1.0000 Uiso .
H461 H -0.3718 0.1680 0.1734 0.0369 1.0000 Uiso .
H463 H -0.3350 0.1493 0.0992 0.0371 1.0000 Uiso .
H462 H -0.3051 0.1017 0.1621 0.0375 1.0000 Uiso .
H472 H -0.0370 0.2481 0.1619 0.0414 1.0000 Uiso .
H471 H -0.1405 0.1790 0.0976 0.0411 1.0000 Uiso .
H473 H -0.0583 0.1611 0.1724 0.0411 1.0000 Uiso .
H482 H -0.1482 0.3557 0.1908 0.0396 1.0000 Uiso .
H483 H -0.2692 0.3345 0.1922 0.0403 1.0000 Uiso .
H481 H -0.2445 0.2941 0.1169 0.0403 1.0000 Uiso .
H541 H 0.1256 0.4228 0.0343 0.0230 1.0000 Uiso .
H561 H 0.2207 0.6392 0.0041 0.0186 1.0000 Uiso .
H581 H 0.1614 0.6260 0.2010 0.0209 1.0000 Uiso .
H611 H 0.3846 0.7049 0.2466 0.0213 1.0000 Uiso .
H631 H 0.4659 0.8745 0.4558 0.0280 1.0000 Uiso .
H651 H 0.2164 0.8763 0.2605 0.0237 1.0000 Uiso .
H751 H 0.0616 0.7714 0.0085 0.0189 1.0000 Uiso .
H811 H -0.2160 0.7672 0.0630 0.0237 1.0000 Uiso .
H831 H 0.0664 0.7490 0.2183 0.0192 1.0000 Uiso .
H891 H 0.3931 0.7262 0.0895 0.0189 1.0000 Uiso .
H951 H 0.4904 0.9358 0.0485 0.0204 1.0000 Uiso .
H971 H 0.2230 0.8958 0.1110 0.0188 1.0000 Uiso .
H1061 H 0.4464 0.3540 0.1071 0.0460 1.0000 Uiso .
H1071 H 0.3668 0.4125 0.1958 0.0418 1.0000 Uiso .
H1081 H 0.3907 0.5517 0.2331 0.0373 1.0000 Uiso .
H1091 H 0.4994 0.6327 0.1871 0.0422 1.0000 Uiso .
H1101 H 0.5787 0.5741 0.0998 0.0537 1.0000 Uiso .
H1111 H 0.5520 0.4344 0.0608 0.0551 1.0000 Uiso .
H1121 H -0.4189 0.4743 -0.3809 0.0500 1.0000 Uiso .
H1131 H -0.4233 0.6057 -0.3814 0.0472 1.0000 Uiso .
H1141 H -0.5082 0.6311 -0.5013 0.0513 1.0000 Uiso .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
P2 . Co1 C1 80.34(8) yes
P2 . Co1 P1 143.14(3) yes
C1 . Co1 P1 84.00(8) yes
P2 . Co1 P4 107.28(3) yes
C1 . Co1 P4 90.23(8) yes
P1 . Co1 P4 105.94(3) yes
P2 . Co1 P3 93.33(3) yes
C1 . Co1 P3 168.08(8) yes
P1 . Co1 P3 95.44(3) yes
P4 . Co1 P3 101.34(3) yes
Co1 . P2 C3 114.82(9) yes
Co1 . P2 C9 125.78(9) yes
C3 . P2 C9 102.73(12) yes
Co1 . P2 C15 101.78(9) yes
C3 . P2 C15 104.07(12) yes
C9 . P2 C15 105.44(12) yes
P2 . C3 C4 121.0(2) yes
P2 . C3 C8 119.8(2) yes
C4 . C3 C8 119.2(2) yes
C3 . C4 C5 120.1(3) yes
C3 . C4 H41 119.3 no
C5 . C4 H41 120.5 no
C4 . C5 C6 120.4(3) yes
C4 . C5 H51 119.0 no
C6 . C5 H51 120.6 no
C5 . C6 C7 119.8(2) yes
C5 . C6 H61 120.3 no
C7 . C6 H61 119.9 no
C6 . C7 C8 120.1(3) yes
C6 . C7 H71 119.8 no
C8 . C7 H71 120.1 no
C3 . C8 C7 120.3(2) yes
C3 . C8 H81 119.9 no
C7 . C8 H81 119.8 no
P2 . C9 C10 120.6(2) yes
P2 . C9 C14 120.9(2) yes
C10 . C9 C14 118.3(2) yes
C9 . C10 C11 120.6(3) yes
C9 . C10 H101 120.1 no
C11 . C10 H101 119.3 no
C10 . C11 C12 120.6(3) yes
C10 . C11 H111 120.9 no
C12 . C11 H111 118.4 no
C11 . C12 C13 119.4(3) yes
C11 . C12 H121 119.6 no
C13 . C12 H121 121.1 no
C12 . C13 C14 120.2(3) yes
C12 . C13 H131 118.9 no
C14 . C13 H131 120.9 no
C9 . C14 C13 120.9(3) yes
C9 . C14 H141 120.1 no
C13 . C14 H141 118.9 no
P2 . C15 C16 128.8(2) yes
P2 . C15 C20 109.27(19) yes
C16 . C15 C20 121.8(2) yes
C15 . C16 C17 119.2(3) yes
C15 . C16 H161 120.7 no
C17 . C16 H161 120.1 no
C16 . C17 C18 119.9(3) yes
C16 . C17 H171 120.2 no
C18 . C17 H171 119.9 no
C17 . C18 C19 120.9(2) yes
C17 . C18 H181 120.1 no
C19 . C18 H181 119.0 no
C18 . C19 C20 120.4(2) yes
C18 . C19 H191 120.4 no
C20 . C19 H191 119.3 no
C15 . C20 C19 117.7(2) yes
C15 . C20 C1 115.3(2) yes
C19 . C20 C1 126.6(2) yes
C20 . C1 Co1 119.38(19) yes
C20 . C1 C22 117.1(2) yes
Co1 . C1 C22 123.26(19) yes
C1 . C22 C23 125.8(2) yes
C1 . C22 C27 116.7(2) yes
C23 . C22 C27 117.4(2) yes
C22 . C23 C24 120.5(3) yes
C22 . C23 H231 120.8 no
C24 . C23 H231 118.7 no
C23 . C24 C25 120.9(3) yes
C23 . C24 H241 119.2 no
C25 . C24 H241 120.0 no
C24 . C25 C26 120.0(3) yes
C24 . C25 H251 121.4 no
C26 . C25 H251 118.6 no
C25 . C26 C27 119.1(3) yes
C25 . C26 H261 120.7 no
C27 . C26 H261 120.1 no
C22 . C27 C26 121.7(2) yes
C22 . C27 P1 110.66(19) yes
C26 . C27 P1 126.1(2) yes
C27 . P1 Co1 102.51(9) yes
C27 . P1 C29 99.24(12) yes
Co1 . P1 C29 114.12(9) yes
C27 . P1 C35 107.38(12) yes
Co1 . P1 C35 128.70(9) yes
C29 . P1 C35 101.14(12) yes
P1 . C29 C30 119.6(2) yes
P1 . C29 C34 121.7(2) yes
C30 . C29 C34 118.6(3) yes
C29 . C30 C31 120.3(3) yes
C29 . C30 H301 119.5 no
C31 . C30 H301 120.1 no
C30 . C31 C32 120.6(3) yes
C30 . C31 H311 120.2 no
C32 . C31 H311 119.2 no
C31 . C32 C33 119.9(3) yes
C31 . C32 H321 120.7 no
C33 . C32 H321 119.4 no
C32 . C33 C34 120.0(3) yes
C32 . C33 H331 119.7 no
C34 . C33 H331 120.3 no
C29 . C34 C33 120.6(3) yes
C29 . C34 H341 119.1 no
C33 . C34 H341 120.3 no
P1 . C35 C36 120.5(2) yes
P1 . C35 C40 121.5(2) yes
C36 . C35 C40 118.1(2) yes
C35 . C36 C37 121.2(3) yes
C35 . C36 H361 118.9 no
C37 . C36 H361 119.9 no
C36 . C37 C38 120.0(3) yes
C36 . C37 H371 119.7 no
C38 . C37 H371 120.3 no
C37 . C38 C39 119.7(3) yes
C37 . C38 H381 120.3 no
C39 . C38 H381 120.0 no
C38 . C39 C40 120.3(3) yes
C38 . C39 H391 119.9 no
C40 . C39 H391 119.8 no
C35 . C40 C39 120.7(3) yes
C35 . C40 H401 120.3 no
C39 . C40 H401 119.0 no
Co1 . P4 C42 122.11(10) yes
Co1 . P4 C43 119.87(10) yes
C42 . P4 C43 97.97(14) yes
Co1 . P4 C44 111.84(11) yes
C42 . P4 C44 101.54(14) yes
C43 . P4 C44 99.86(15) yes
P4 . C42 H421 109.7 no
P4 . C42 H423 110.3 no
H421 . C42 H423 108.7 no
P4 . C42 H422 109.8 no
H421 . C42 H422 108.9 no
H423 . C42 H422 109.5 no
P4 . C43 H432 110.3 no
P4 . C43 H431 109.9 no
H432 . C43 H431 109.6 no
P4 . C43 H433 106.8 no
H432 . C43 H433 110.1 no
H431 . C43 H433 110.0 no
P4 . C44 H443 109.2 no
P4 . C44 H441 109.2 no
H443 . C44 H441 108.8 no
P4 . C44 H442 108.9 no
H443 . C44 H442 110.7 no
H441 . C44 H442 110.0 no
Co1 . P3 C46 112.82(10) yes
Co1 . P3 C47 118.61(10) yes
C46 . P3 C47 102.31(14) yes
Co1 . P3 C48 122.35(10) yes
C46 . P3 C48 99.99(13) yes
C47 . P3 C48 97.33(14) yes
P3 . C46 H461 109.2 no
P3 . C46 H463 109.6 no
H461 . C46 H463 110.4 no
P3 . C46 H462 108.8 no
H461 . C46 H462 108.1 no
H463 . C46 H462 110.6 no
P3 . C47 H472 109.3 no
P3 . C47 H471 109.6 no
H472 . C47 H471 109.7 no
P3 . C47 H473 109.0 no
H472 . C47 H473 108.5 no
H471 . C47 H473 110.8 no
P3 . C48 H482 110.0 no
P3 . C48 H483 111.4 no
H482 . C48 H483 108.2 no
P3 . C48 H481 108.1 no
H482 . C48 H481 109.6 no
H483 . C48 H481 109.6 no
F49 . C50 F51 106.1(2) yes
F49 . C50 F52 105.0(2) yes
F51 . C50 F52 105.9(2) yes
F49 . C50 C53 113.7(2) yes
F51 . C50 C53 113.4(2) yes
F52 . C50 C53 112.2(2) yes
C50 . C53 C54 119.5(2) yes
C50 . C53 C58 119.8(2) yes
C54 . C53 C58 120.6(2) yes
C53 . C54 C55 118.2(2) yes
C53 . C54 H541 121.0 no
C55 . C54 H541 120.8 no
C54 . C55 C56 120.9(2) yes
C54 . C55 C102 118.3(2) yes
C56 . C55 C102 120.8(2) yes
C55 . C56 C57 121.7(2) yes
C55 . C56 H561 117.9 no
C57 . C56 H561 120.4 no
C56 . C57 C58 115.9(2) yes
C56 . C57 B1 123.9(2) yes
C58 . C57 B1 119.8(2) yes
C57 . C58 C53 122.6(2) yes
C57 . C58 H581 119.0 no
C53 . C58 H581 118.3 no
C57 . B1 C60 111.5(2) yes
C57 . B1 C74 103.95(19) yes
C60 . B1 C74 111.0(2) yes
C57 . B1 C88 114.7(2) yes
C60 . B1 C88 103.26(19) yes
C74 . B1 C88 112.8(2) yes
B1 . C60 C61 121.9(2) yes
B1 . C60 C65 122.5(2) yes
C61 . C60 C65 115.3(2) yes
C60 . C61 C62 122.3(2) yes
C60 . C61 H611 119.8 no
C62 . C61 H611 117.8 no
C61 . C62 C63 121.3(3) yes
C61 . C62 C70 118.8(3) yes
C63 . C62 C70 119.9(2) yes
C62 . C63 C64 117.5(2) yes
C62 . C63 H631 120.2 no
C64 . C63 H631 122.2 no
C63 . C64 C65 120.8(3) yes
C63 . C64 C66 120.2(3) yes
C65 . C64 C66 119.0(3) yes
C60 . C65 C64 122.6(2) yes
C60 . C65 H651 119.2 no
C64 . C65 H651 118.1 no
C64 . C66 F67 113.8(3) yes
C64 . C66 F68 111.6(3) yes
F67 . C66 F68 105.6(3) yes
C64 . C66 F69 112.5(3) yes
F67 . C66 F69 105.9(3) yes
F68 . C66 F69 106.7(3) yes
C62 . C70 F71 114.1(3) yes
C62 . C70 F72 112.3(2) yes
F71 . C70 F72 105.8(3) yes
C62 . C70 F73 112.7(2) yes
F71 . C70 F73 108.0(3) yes
F72 . C70 F73 103.0(3) yes
B1 . C74 C75 123.5(2) yes
B1 . C74 C83 120.7(2) yes
C75 . C74 C83 115.5(2) yes
C74 . C75 C76 122.5(2) yes
C74 . C75 H751 119.1 no
C76 . C75 H751 118.4 no
C75 . C76 C77 119.7(2) yes
C75 . C76 C81 120.2(2) yes
C77 . C76 C81 120.1(2) yes
C76 . C77 F78 113.3(2) yes
C76 . C77 F79 112.2(2) yes
F78 . C77 F79 105.0(2) yes
C76 . C77 F80 113.4(2) yes
F78 . C77 F80 106.9(2) yes
F79 . C77 F80 105.4(2) yes
C76 . C81 C82 118.3(2) yes
C76 . C81 H811 120.1 no
C82 . C81 H811 121.6 no
C81 . C82 C83 120.9(2) yes
C81 . C82 C84 121.0(2) yes
C83 . C82 C84 118.0(2) yes
C74 . C83 C82 122.6(2) yes
C74 . C83 H831 120.1 no
C82 . C83 H831 117.3 no
C82 . C84 F85 114.2(2) yes
C82 . C84 F86 110.5(3) yes
F85 . C84 F86 102.7(3) yes
C82 . C84 F87 114.4(3) yes
F85 . C84 F87 107.4(3) yes
F86 . C84 F87 106.8(3) yes
B1 . C88 C89 122.4(2) yes
B1 . C88 C97 121.4(2) yes
C89 . C88 C97 115.7(2) yes
C88 . C89 C90 121.9(2) yes
C88 . C89 H891 120.1 no
C90 . C89 H891 118.0 no
C89 . C90 C91 120.6(2) yes
C89 . C90 C95 121.2(2) yes
C91 . C90 C95 118.3(2) yes
C90 . C91 F92 112.4(2) yes
C90 . C91 F93 113.5(2) yes
F92 . C91 F93 107.2(2) yes
C90 . C91 F94 111.5(2) yes
F92 . C91 F94 105.6(2) yes
F93 . C91 F94 106.1(2) yes
C90 . C95 C96 118.0(2) yes
C90 . C95 H951 121.8 no
C96 . C95 H951 120.2 no
C95 . C96 C97 120.8(2) yes
C95 . C96 C98 118.3(2) yes
C97 . C96 C98 120.9(2) yes
C88 . C97 C96 122.5(2) yes
C88 . C97 H971 119.5 no
C96 . C97 H971 118.0 no
C96 . C98 F99 114.5(2) yes
C96 . C98 F100 112.2(2) yes
F99 . C98 F100 105.5(3) yes
C96 . C98 F101 112.9(2) yes
F99 . C98 F101 107.8(3) yes
F100 . C98 F101 103.1(3) yes
C55 . C102 F103 113.7(2) yes
C55 . C102 F104 112.1(2) yes
F103 . C102 F104 106.4(2) yes
C55 . C102 F105 111.7(2) yes
F103 . C102 F105 107.3(2) yes
F104 . C102 F105 105.2(2) yes
C107 . C106 C111 120.1(3) yes
C107 . C106 H1061 120.6 no
C111 . C106 H1061 119.3 no
C106 . C107 C108 119.7(3) yes
C106 . C107 H1071 120.5 no
C108 . C107 H1071 119.8 no
C107 . C108 C109 119.9(3) yes
C107 . C108 H1081 119.5 no
C109 . C108 H1081 120.5 no
C108 . C109 C110 120.1(3) yes
C108 . C109 H1091 119.6 no
C110 . C109 H1091 120.3 no
C109 . C110 C111 119.8(3) yes
C109 . C110 H1101 120.2 no
C111 . C110 H1101 120.0 no
C110 . C111 C106 120.3(3) yes
C110 . C111 H1111 120.5 no
C106 . C111 H1111 119.2 no
C114 2_464 C112 C113 119.6(3) yes
C114 2_464 C112 H1121 120.8 no
C113 . C112 H1121 119.6 no
C112 . C113 C114 119.9(3) yes
C112 . C113 H1131 119.7 no
C114 . C113 H1131 120.4 no
C112 2_464 C114 C113 120.5(3) yes
C112 2_464 C114 H1141 118.9 no
C113 . C114 H1141 120.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 P2 . 2.2208(8) yes
Co1 C1 . 1.892(3) yes
Co1 P1 . 2.2334(8) yes
Co1 P4 . 2.2242(8) yes
Co1 P3 . 2.2536(8) yes
P2 C3 . 1.829(3) yes
P2 C9 . 1.828(3) yes
P2 C15 . 1.810(3) yes
C3 C4 . 1.396(4) yes
C3 C8 . 1.396(4) yes
C4 C5 . 1.388(4) yes
C4 H41 . 0.961 no
C5 C6 . 1.387(4) yes
C5 H51 . 0.942 no
C6 C7 . 1.384(4) yes
C6 H61 . 0.950 no
C7 C8 . 1.391(4) yes
C7 H71 . 0.969 no
C8 H81 . 0.958 no
C9 C10 . 1.400(4) yes
C9 C14 . 1.397(4) yes
C10 C11 . 1.387(4) yes
C10 H101 . 0.939 no
C11 C12 . 1.388(4) yes
C11 H111 . 0.957 no
C12 C13 . 1.390(4) yes
C12 H121 . 0.955 no
C13 C14 . 1.390(4) yes
C13 H131 . 0.957 no
C14 H141 . 0.962 no
C15 C16 . 1.392(4) yes
C15 C20 . 1.407(4) yes
C16 C17 . 1.390(4) yes
C16 H161 . 0.948 no
C17 C18 . 1.389(4) yes
C17 H171 . 0.948 no
C18 C19 . 1.391(4) yes
C18 H181 . 0.948 no
C19 C20 . 1.402(4) yes
C19 H191 . 0.960 no
C20 C1 . 1.484(4) yes
C1 C22 . 1.472(4) yes
C22 C23 . 1.408(4) yes
C22 C27 . 1.410(4) yes
C23 C24 . 1.386(4) yes
C23 H231 . 0.958 no
C24 C25 . 1.388(4) yes
C24 H241 . 0.946 no
C25 C26 . 1.389(4) yes
C25 H251 . 0.952 no
C26 C27 . 1.394(4) yes
C26 H261 . 0.958 no
C27 P1 . 1.811(3) yes
P1 C29 . 1.851(3) yes
P1 C35 . 1.830(3) yes
C29 C30 . 1.399(4) yes
C29 C34 . 1.395(4) yes
C30 C31 . 1.391(4) yes
C30 H301 . 0.945 no
C31 C32 . 1.371(5) yes
C31 H311 . 0.943 no
C32 C33 . 1.392(5) yes
C32 H321 . 0.941 no
C33 C34 . 1.391(4) yes
C33 H331 . 0.954 no
C34 H341 . 0.970 no
C35 C36 . 1.396(4) yes
C35 C40 . 1.402(4) yes
C36 C37 . 1.390(4) yes
C36 H361 . 0.951 no
C37 C38 . 1.383(4) yes
C37 H371 . 0.951 no
C38 C39 . 1.390(4) yes
C38 H381 . 0.950 no
C39 C40 . 1.388(4) yes
C39 H391 . 0.948 no
C40 H401 . 0.950 no
P4 C42 . 1.828(3) yes
P4 C43 . 1.824(3) yes
P4 C44 . 1.823(3) yes
C42 H421 . 0.973 no
C42 H423 . 0.964 no
C42 H422 . 0.961 no
C43 H432 . 0.961 no
C43 H431 . 0.950 no
C43 H433 . 0.972 no
C44 H443 . 0.965 no
C44 H441 . 0.956 no
C44 H442 . 0.966 no
P3 C46 . 1.824(3) yes
P3 C47 . 1.834(3) yes
P3 C48 . 1.828(3) yes
C46 H461 . 0.979 no
C46 H463 . 0.955 no
C46 H462 . 0.974 no
C47 H472 . 0.972 no
C47 H471 . 0.975 no
C47 H473 . 0.978 no
C48 H482 . 0.960 no
C48 H483 . 0.977 no
C48 H481 . 0.957 no
F49 C50 . 1.341(3) yes
C50 F51 . 1.338(3) yes
C50 F52 . 1.347(3) yes
C50 C53 . 1.487(4) yes
C53 C54 . 1.383(4) yes
C53 C58 . 1.392(3) yes
C54 C55 . 1.391(4) yes
C54 H541 . 0.936 no
C55 C56 . 1.398(3) yes
C55 C102 . 1.493(4) yes
C56 C57 . 1.403(4) yes
C56 H561 . 0.946 no
C57 C58 . 1.396(4) yes
C57 B1 . 1.639(4) yes
C58 H581 . 0.950 no
B1 C60 . 1.646(4) yes
B1 C74 . 1.640(4) yes
B1 C88 . 1.639(4) yes
C60 C61 . 1.401(4) yes
C60 C65 . 1.398(4) yes
C61 C62 . 1.392(4) yes
C61 H611 . 0.944 no
C62 C63 . 1.384(4) yes
C62 C70 . 1.497(4) yes
C63 C64 . 1.389(4) yes
C63 H631 . 0.977 no
C64 C65 . 1.395(4) yes
C64 C66 . 1.496(4) yes
C65 H651 . 0.937 no
C66 F67 . 1.323(4) yes
C66 F68 . 1.328(4) yes
C66 F69 . 1.319(4) yes
C70 F71 . 1.321(4) yes
C70 F72 . 1.339(3) yes
C70 F73 . 1.333(4) yes
C74 C75 . 1.404(4) yes
C74 C83 . 1.394(4) yes
C75 C76 . 1.393(4) yes
C75 H751 . 0.940 no
C76 C77 . 1.488(4) yes
C76 C81 . 1.395(4) yes
C77 F78 . 1.333(3) yes
C77 F79 . 1.350(3) yes
C77 F80 . 1.336(3) yes
C81 C82 . 1.377(4) yes
C81 H811 . 0.955 no
C82 C83 . 1.392(4) yes
C82 C84 . 1.491(4) yes
C83 H831 . 0.934 no
C84 F85 . 1.324(4) yes
C84 F86 . 1.353(4) yes
C84 F87 . 1.301(4) yes
C88 C89 . 1.401(4) yes
C88 C97 . 1.404(4) yes
C89 C90 . 1.395(3) yes
C89 H891 . 0.935 no
C90 C91 . 1.496(4) yes
C90 C95 . 1.385(4) yes
C91 F92 . 1.340(3) yes
C91 F93 . 1.330(3) yes
C91 F94 . 1.345(3) yes
C95 C96 . 1.386(4) yes
C95 H951 . 0.936 no
C96 C97 . 1.390(4) yes
C96 C98 . 1.499(4) yes
C97 H971 . 0.937 no
C98 F99 . 1.303(3) yes
C98 F100 . 1.332(4) yes
C98 F101 . 1.307(3) yes
C102 F103 . 1.335(3) yes
C102 F104 . 1.348(3) yes
C102 F105 . 1.336(3) yes
C106 C107 . 1.379(5) yes
C106 C111 . 1.375(5) yes
C106 H1061 . 0.957 no
C107 C108 . 1.388(5) yes
C107 H1071 . 0.960 no
C108 C109 . 1.379(5) yes
C108 H1081 . 0.954 no
C109 C110 . 1.377(5) yes
C109 H1091 . 0.951 no
C110 C111 . 1.382(5) yes
C110 H1101 . 0.949 no
C111 H1111 . 0.950 no
C112 C114 2_464 1.388(5) yes
C112 C113 . 1.383(5) yes
C112 H1121 . 0.948 no
C113 C114 . 1.376(5) yes
C113 H1131 . 0.965 no
C114 H1141 . 0.962 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C47 H473 C9 145.92(18) 0.978 2.565 3.420(4) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
-3 1 0 x
-2 2 3 x
