#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:02:09 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/11/1571193.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_1571193
loop_
_publ_author_name
'Höeg, Finn'
'Luxenberger, Lea'
'Fedulin, Andrey'
'Jacobi von Wangelin, Axel'
_publ_section_title
;
 Cobalt-catalyzed double hydroboration of pyridines
;
_journal_issue                   14
_journal_name_full               'Chemical Science'
_journal_page_first              5201
_journal_page_last               5210
_journal_paper_doi               10.1039/D3SC05418G
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C28 H46 B Co N O3 P'
_chemical_formula_sum            'C28 H46 B Co N O3 P'
_chemical_formula_weight         545.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-10 deposited with the CCDC.	2024-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                100.810(3)
_cell_angle_beta                 95.593(4)
_cell_angle_gamma                92.022(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5688(5)
_cell_length_b                   12.8423(5)
_cell_length_c                   13.3857(5)
_cell_measurement_reflns_used    15096
_cell_measurement_temperature    99.97(13)
_cell_measurement_theta_max      76.4690
_cell_measurement_theta_min      3.3450
_cell_volume                     1437.81(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.97(13)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28557
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.884
_diffrn_reflns_theta_min         3.380
_exptl_absorpt_coefficient_mu    5.418
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.917
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0785P)²+2.1336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5489
_reflns_number_total             5969
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05418g2.cif
_cod_data_source_block           FAI-FH-44-hex2
_cod_depositor_comments
'Adding full bibliography for 1571191--1571195.cif.'
_cod_database_code               1571193
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_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_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
C1 C 0.6656(3) 0.5615(2) 0.2887(2) 0.0209(5) Uani 1 1 d . . . . .
C2 C 0.8272(4) 0.5707(2) 0.2933(2) 0.0220(6) Uani 1 1 d . . . . .
H2 H 0.880540 0.636904 0.293835 0.026 Uiso 1 1 calc R U . . .
C3 C 0.9092(3) 0.4802(2) 0.2972(2) 0.0210(5) Uani 1 1 d . . . . .
H3 H 1.020565 0.484962 0.301251 0.025 Uiso 1 1 calc R U . . .
C4 C 0.8315(3) 0.3812(2) 0.2953(2) 0.0193(5) Uani 1 1 d . . . . .
C5 C 0.6660(3) 0.3847(2) 0.2897(2) 0.0191(5) Uani 1 1 d . . . . .
C6 C 0.5711(3) 0.2827(2) 0.2856(2) 0.0232(6) Uani 1 1 d . . . . .
H6A H 0.526584 0.252646 0.214598 0.028 Uiso 1 1 calc R U . . .
H6B H 0.483962 0.295098 0.329091 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6645(4) 0.2086(3) 0.4682(2) 0.0304(7) Uani 1 1 d . . . . .
H7 H 0.547624 0.203541 0.467192 0.037 Uiso 1 1 calc R U . . .
C8 C 0.7206(5) 0.3202(3) 0.5255(3) 0.0393(8) Uani 1 1 d . . . . .
H8A H 0.677989 0.372806 0.487363 0.059 Uiso 1 1 calc R U . . .
H8B H 0.683992 0.332409 0.593666 0.059 Uiso 1 1 calc R U . . .
H8C H 0.835550 0.326935 0.532216 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7263(5) 0.1263(3) 0.5234(3) 0.0438(9) Uani 1 1 d . . . . .
H9A H 0.688629 0.055772 0.485016 0.066 Uiso 1 1 calc R U . . .
H9B H 0.841384 0.131588 0.530088 0.066 Uiso 1 1 calc R U . . .
H9C H 0.689826 0.137062 0.591538 0.066 Uiso 1 1 calc R U . . .
C10 C 0.6239(4) 0.0570(2) 0.2754(3) 0.0302(7) Uani 1 1 d . . . . .
H10 H 0.690816 0.006369 0.305937 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6357(5) 0.0323(3) 0.1604(3) 0.0399(8) Uani 1 1 d . . . . .
H11A H 0.743956 0.047195 0.147326 0.060 Uiso 1 1 calc R U . . .
H11B H 0.605303 -0.042770 0.133588 0.060 Uiso 1 1 calc R U . . .
H11C H 0.565278 0.076594 0.126573 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4587(5) 0.0349(3) 0.2981(3) 0.0432(9) Uani 1 1 d . . . . .
H12A H 0.453703 0.051313 0.372186 0.065 Uiso 1 1 calc R U . . .
H12B H 0.387407 0.079248 0.264935 0.065 Uiso 1 1 calc R U . . .
H12C H 0.427433 -0.040116 0.271950 0.065 Uiso 1 1 calc R U . . .
C13 C 0.3423(3) 0.6312(2) 0.0506(2) 0.0212(5) Uani 1 1 d . . . . .
C14 C 0.4545(4) 0.6736(3) -0.0158(2) 0.0289(6) Uani 1 1 d . . . . .
H14A H 0.394981 0.707782 -0.065778 0.043 Uiso 1 1 calc R U . . .
H14B H 0.531085 0.725437 0.027474 0.043 Uiso 1 1 calc R U . . .
H14C H 0.509647 0.614671 -0.051823 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2275(4) 0.5480(2) -0.0143(2) 0.0286(6) Uani 1 1 d . . . . .
H15A H 0.162335 0.580443 -0.063188 0.043 Uiso 1 1 calc R U . . .
H15B H 0.285220 0.491379 -0.051557 0.043 Uiso 1 1 calc R U . . .
H15C H 0.160236 0.518205 0.029695 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2682(3) 0.7210(2) 0.1230(2) 0.0217(6) Uani 1 1 d . . . . .
C17 C 0.2407(4) 0.8204(2) 0.0792(2) 0.0281(6) Uani 1 1 d . . . . .
H17A H 0.160752 0.804139 0.020128 0.042 Uiso 1 1 calc R U . . .
H17B H 0.204601 0.875612 0.131551 0.042 Uiso 1 1 calc R U . . .
H17C H 0.338938 0.845709 0.057674 0.042 Uiso 1 1 calc R U . . .
C18 C 0.1198(4) 0.6833(3) 0.1622(3) 0.0318(7) Uani 1 1 d . . . . .
H18A H 0.036332 0.665182 0.105416 0.048 Uiso 1 1 calc R U . . .
H18B H 0.140726 0.620544 0.192180 0.048 Uiso 1 1 calc R U . . .
H18C H 0.086764 0.739990 0.214433 0.048 Uiso 1 1 calc R U . . .
C19 C 1.1625(3) 0.2981(2) 0.3566(2) 0.0226(6) Uani 1 1 d . . . . .
C20 C 1.1491(3) 0.2752(2) 0.2470(2) 0.0203(5) Uani 1 1 d . . . . .
C21 C 1.0993(3) 0.1652(2) 0.2144(2) 0.0228(6) Uani 1 1 d . . . . .
C22 C 1.0775(3) 0.1216(2) 0.3024(2) 0.0214(5) Uani 1 1 d . . . . .
C23 C 1.1196(4) 0.2039(2) 0.3902(2) 0.0247(6) Uani 1 1 d . . . . .
C24 C 1.2248(4) 0.3994(3) 0.4248(2) 0.0309(7) Uani 1 1 d . . . . .
H24A H 1.138967 0.434591 0.458439 0.046 Uiso 1 1 calc R U . . .
H24B H 1.271282 0.445908 0.384042 0.046 Uiso 1 1 calc R U . . .
H24C H 1.305142 0.384256 0.476624 0.046 Uiso 1 1 calc R U . . .
C25 C 1.1943(4) 0.3475(3) 0.1775(2) 0.0268(6) Uani 1 1 d . . . . .
H25A H 1.241676 0.306507 0.119842 0.040 Uiso 1 1 calc R U . . .
H25B H 1.270292 0.403231 0.215417 0.040 Uiso 1 1 calc R U . . .
H25C H 1.100654 0.379906 0.151746 0.040 Uiso 1 1 calc R U . . .
C26 C 1.0896(4) 0.1040(3) 0.1072(2) 0.0317(7) Uani 1 1 d . . . . .
H26A H 1.190151 0.072429 0.095058 0.048 Uiso 1 1 calc R U . . .
H26B H 1.066073 0.151864 0.059272 0.048 Uiso 1 1 calc R U . . .
H26C H 1.006197 0.047651 0.096818 0.048 Uiso 1 1 calc R U . . .
C27 C 1.0386(4) 0.0073(2) 0.3043(3) 0.0303(7) Uani 1 1 d . . . . .
H27A H 0.970736 -0.024783 0.242139 0.045 Uiso 1 1 calc R U . . .
H27B H 0.984022 0.002521 0.364430 0.045 Uiso 1 1 calc R U . . .
H27C H 1.135700 -0.030649 0.307531 0.045 Uiso 1 1 calc R U . . .
C28 C 1.1391(4) 0.1897(3) 0.4990(2) 0.0332(7) Uani 1 1 d . . . . .
H28A H 1.250696 0.198568 0.524867 0.050 Uiso 1 1 calc R U . . .
H28B H 1.098635 0.118410 0.502919 0.050 Uiso 1 1 calc R U . . .
H28C H 1.080743 0.242847 0.540488 0.050 Uiso 1 1 calc R U . . .
B1 B 0.4716(4) 0.6577(3) 0.2094(2) 0.0212(6) Uani 1 1 d . . . . .
N1 N 0.5841(3) 0.47188(19) 0.28791(18) 0.0223(5) Uani 1 1 d . . . . .
O1 O 0.5816(3) 0.65217(16) 0.28843(15) 0.0242(4) Uani 1 1 d . . . . .
O2 O 0.4385(2) 0.58137(15) 0.12315(15) 0.0213(4) Uani 1 1 d . . . . .
O3 O 0.3874(2) 0.74663(15) 0.21074(15) 0.0220(4) Uani 1 1 d . . . . .
P1 P 0.70763(8) 0.19251(5) 0.33343(5) 0.01898(17) Uani 1 1 d . . . . .
Co1 Co 0.92869(5) 0.24597(4) 0.29257(4) 0.02591(16) Uani 1 1 d . . . . .
H1CO H 0.825(6) 0.223(4) 0.188(4) 0.063(15) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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 C1 C2 124.2(3) . . ?
N1 C1 O1 117.1(3) . . ?
C2 C1 O1 118.7(3) . . ?
C1 C2 C3 117.9(3) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 113.7(2) . . ?
C3 C4 Co1 126.5(2) . . ?
C5 C4 Co1 119.7(2) . . ?
N1 C5 C4 125.7(3) . . ?
N1 C5 C6 116.2(2) . . ?
C4 C5 C6 118.1(2) . . ?
C5 C6 P1 105.88(19) . . ?
C5 C6 H6A 110.6 . . ?
P1 C6 H6A 110.6 . . ?
C5 C6 H6B 110.6 . . ?
P1 C6 H6B 110.6 . . ?
H6A C6 H6B 108.7 . . ?
C9 C7 C8 111.3(3) . . ?
C9 C7 P1 115.1(3) . . ?
C8 C7 P1 109.5(2) . . ?
C9 C7 H7 106.8 . . ?
C8 C7 H7 106.8 . . ?
P1 C7 H7 106.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 110.8(3) . . ?
C12 C10 P1 114.3(2) . . ?
C11 C10 P1 111.2(2) . . ?
C12 C10 H10 106.7 . . ?
C11 C10 H10 106.7 . . ?
P1 C10 H10 106.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 C15 108.7(2) . . ?
O2 C13 C14 106.6(2) . . ?
C15 C13 C14 110.2(2) . . ?
O2 C13 C16 102.1(2) . . ?
C15 C13 C16 115.5(2) . . ?
C14 C13 C16 112.9(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C17 108.7(2) . . ?
O3 C16 C18 106.8(2) . . ?
C17 C16 C18 110.6(3) . . ?
O3 C16 C13 102.7(2) . . ?
C17 C16 C13 114.3(2) . . ?
C18 C16 C13 113.1(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C19 C20 108.0(3) . . ?
C23 C19 C24 125.1(3) . . ?
C20 C19 C24 126.7(3) . . ?
C23 C19 Co1 70.95(17) . . ?
C20 C19 Co1 68.26(16) . . ?
C24 C19 Co1 130.7(2) . . ?
C19 C20 C21 107.4(2) . . ?
C19 C20 C25 127.4(3) . . ?
C21 C20 C25 124.9(3) . . ?
C19 C20 Co1 72.02(16) . . ?
C21 C20 Co1 69.49(16) . . ?
C25 C20 Co1 128.6(2) . . ?
C22 C21 C20 108.5(2) . . ?
C22 C21 C26 125.6(3) . . ?
C20 C21 C26 125.6(3) . . ?
C22 C21 Co1 70.78(16) . . ?
C20 C21 Co1 70.12(16) . . ?
C26 C21 Co1 130.0(2) . . ?
C21 C22 C23 107.4(2) . . ?
C21 C22 C27 126.3(3) . . ?
C23 C22 C27 125.8(3) . . ?
C21 C22 Co1 69.36(16) . . ?
C23 C22 Co1 72.03(17) . . ?
C27 C22 Co1 129.9(2) . . ?
C19 C23 C22 108.7(3) . . ?
C19 C23 C28 124.8(3) . . ?
C22 C23 C28 125.9(3) . . ?
C19 C23 Co1 70.35(17) . . ?
C22 C23 Co1 68.46(16) . . ?
C28 C23 Co1 134.1(2) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 B1 O2 125.3(3) . . ?
O1 B1 O3 120.1(3) . . ?
O2 B1 O3 114.6(3) . . ?
C1 N1 C5 116.8(2) . . ?
B1 O1 C1 120.5(2) . . ?
B1 O2 C13 105.8(2) . . ?
B1 O3 C16 105.8(2) . . ?
C6 P1 C7 100.97(15) . . ?
C6 P1 C10 105.28(15) . . ?
C7 P1 C10 103.39(15) . . ?
C6 P1 Co1 102.69(9) . . ?
C7 P1 Co1 122.11(11) . . ?
C10 P1 Co1 119.62(11) . . ?
C4 Co1 C21 136.25(12) . . ?
C4 Co1 C20 102.92(11) . . ?
C21 Co1 C20 40.38(11) . . ?
C4 Co1 C22 167.46(12) . . ?
C21 Co1 C22 39.85(11) . . ?
C20 Co1 C22 67.40(11) . . ?
C4 Co1 C19 101.08(12) . . ?
C21 Co1 C19 66.63(11) . . ?
C20 Co1 C19 39.72(11) . . ?
C22 Co1 C19 66.39(11) . . ?
C4 Co1 C23 130.16(12) . . ?
C21 Co1 C23 66.08(11) . . ?
C20 Co1 C23 66.12(11) . . ?
C22 Co1 C23 39.50(11) . . ?
C19 Co1 C23 38.70(11) . . ?
C4 Co1 P1 84.80(9) . . ?
C21 Co1 P1 131.67(9) . . ?
C20 Co1 P1 171.91(8) . . ?
C22 Co1 P1 105.29(8) . . ?
C19 Co1 P1 141.79(8) . . ?
C23 Co1 P1 110.78(8) . . ?
C4 Co1 H1CO 79.3(19) . . ?
C21 Co1 H1CO 85.8(19) . . ?
C20 Co1 H1CO 101.4(19) . . ?
C22 Co1 H1CO 109.8(19) . . ?
C19 Co1 H1CO 140.7(19) . . ?
C23 Co1 H1CO 148.9(19) . . ?
P1 Co1 H1CO 77.5(19) . . ?
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
C1 N1 1.323(4) . ?
C1 C2 1.380(4) . ?
C1 O1 1.391(3) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(4) . ?
C4 Co1 1.949(3) . ?
C5 N1 1.346(4) . ?
C5 C6 1.506(4) . ?
C6 P1 1.829(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.483(5) . ?
C7 C8 1.530(5) . ?
C7 P1 1.852(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.505(5) . ?
C10 C11 1.526(5) . ?
C10 P1 1.855(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O2 1.466(3) . ?
C13 C15 1.508(4) . ?
C13 C14 1.524(4) . ?
C13 C16 1.556(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O3 1.459(3) . ?
C16 C17 1.518(4) . ?
C16 C18 1.519(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C23 1.417(4) . ?
C19 C20 1.434(4) . ?
C19 C24 1.490(4) . ?
C19 Co1 2.134(3) . ?
C20 C21 1.436(4) . ?
C20 C25 1.498(4) . ?
C20 Co1 2.084(3) . ?
C21 C22 1.421(4) . ?
C21 C26 1.494(4) . ?
C21 Co1 2.075(3) . ?
C22 C23 1.432(4) . ?
C22 C27 1.499(4) . ?
C22 Co1 2.094(3) . ?
C23 C28 1.495(4) . ?
C23 Co1 2.142(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
B1 O1 1.360(4) . ?
B1 O2 1.366(4) . ?
B1 O3 1.371(4) . ?
P1 Co1 2.1470(8) . ?
Co1 H1CO 1.55(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.2(4) . . . . ?
O1 C1 C2 C3 177.7(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C2 C3 C4 Co1 176.3(2) . . . . ?
C3 C4 C5 N1 -1.1(4) . . . . ?
Co1 C4 C5 N1 -178.0(2) . . . . ?
C3 C4 C5 C6 179.1(2) . . . . ?
Co1 C4 C5 C6 2.2(3) . . . . ?
N1 C5 C6 P1 -160.7(2) . . . . ?
C4 C5 C6 P1 19.1(3) . . . . ?
O2 C13 C16 O3 29.5(3) . . . . ?
C15 C13 C16 O3 147.3(2) . . . . ?
C14 C13 C16 O3 -84.6(3) . . . . ?
O2 C13 C16 C17 147.1(2) . . . . ?
C15 C13 C16 C17 -95.1(3) . . . . ?
C14 C13 C16 C17 33.0(4) . . . . ?
O2 C13 C16 C18 -85.1(3) . . . . ?
C15 C13 C16 C18 32.7(3) . . . . ?
C14 C13 C16 C18 160.8(3) . . . . ?
C23 C19 C20 C21 -0.7(3) . . . . ?
C24 C19 C20 C21 173.9(3) . . . . ?
Co1 C19 C20 C21 -60.82(19) . . . . ?
C23 C19 C20 C25 -174.7(3) . . . . ?
C24 C19 C20 C25 0.0(5) . . . . ?
Co1 C19 C20 C25 125.3(3) . . . . ?
C23 C19 C20 Co1 60.1(2) . . . . ?
C24 C19 C20 Co1 -125.3(3) . . . . ?
C19 C20 C21 C22 1.8(3) . . . . ?
C25 C20 C21 C22 175.9(3) . . . . ?
Co1 C20 C21 C22 -60.7(2) . . . . ?
C19 C20 C21 C26 -171.9(3) . . . . ?
C25 C20 C21 C26 2.2(5) . . . . ?
Co1 C20 C21 C26 125.6(3) . . . . ?
C19 C20 C21 Co1 62.45(19) . . . . ?
C25 C20 C21 Co1 -123.4(3) . . . . ?
C20 C21 C22 C23 -2.1(3) . . . . ?
C26 C21 C22 C23 171.6(3) . . . . ?
Co1 C21 C22 C23 -62.4(2) . . . . ?
C20 C21 C22 C27 -174.7(3) . . . . ?
C26 C21 C22 C27 -1.0(5) . . . . ?
Co1 C21 C22 C27 125.1(3) . . . . ?
C20 C21 C22 Co1 60.26(19) . . . . ?
C26 C21 C22 Co1 -126.0(3) . . . . ?
C20 C19 C23 C22 -0.6(3) . . . . ?
C24 C19 C23 C22 -175.3(3) . . . . ?
Co1 C19 C23 C22 57.8(2) . . . . ?
C20 C19 C23 C28 171.0(3) . . . . ?
C24 C19 C23 C28 -3.8(5) . . . . ?
Co1 C19 C23 C28 -130.6(3) . . . . ?
C20 C19 C23 Co1 -58.4(2) . . . . ?
C24 C19 C23 Co1 126.8(3) . . . . ?
C21 C22 C23 C19 1.7(3) . . . . ?
C27 C22 C23 C19 174.3(3) . . . . ?
Co1 C22 C23 C19 -59.0(2) . . . . ?
C21 C22 C23 C28 -169.7(3) . . . . ?
C27 C22 C23 C28 2.9(5) . . . . ?
Co1 C22 C23 C28 129.6(3) . . . . ?
C21 C22 C23 Co1 60.65(19) . . . . ?
C27 C22 C23 Co1 -126.7(3) . . . . ?
C2 C1 N1 C5 -1.5(4) . . . . ?
O1 C1 N1 C5 -179.0(2) . . . . ?
C4 C5 N1 C1 2.0(4) . . . . ?
C6 C5 N1 C1 -178.2(2) . . . . ?
O2 B1 O1 C1 -3.6(4) . . . . ?
O3 B1 O1 C1 178.8(2) . . . . ?
N1 C1 O1 B1 -61.2(4) . . . . ?
C2 C1 O1 B1 121.1(3) . . . . ?
O1 B1 O2 C13 -166.8(3) . . . . ?
O3 B1 O2 C13 10.9(3) . . . . ?
C15 C13 O2 B1 -147.2(2) . . . . ?
C14 C13 O2 B1 94.0(3) . . . . ?
C16 C13 O2 B1 -24.7(3) . . . . ?
O1 B1 O3 C16 -172.9(3) . . . . ?
O2 B1 O3 C16 9.2(3) . . . . ?
C17 C16 O3 B1 -145.3(2) . . . . ?
C18 C16 O3 B1 95.3(3) . . . . ?
C13 C16 O3 B1 -23.8(3) . . . . ?
C5 C6 P1 C7 97.9(2) . . . . ?
C5 C6 P1 C10 -154.79(19) . . . . ?
C5 C6 P1 Co1 -28.9(2) . . . . ?
C9 C7 P1 C6 165.3(3) . . . . ?
C8 C7 P1 C6 -68.5(3) . . . . ?
C9 C7 P1 C10 56.5(3) . . . . ?
C8 C7 P1 C10 -177.3(3) . . . . ?
C9 C7 P1 Co1 -82.1(3) . . . . ?
C8 C7 P1 Co1 44.2(3) . . . . ?
C12 C10 P1 C6 -56.8(3) . . . . ?
C11 C10 P1 C6 69.6(3) . . . . ?
C12 C10 P1 C7 48.7(3) . . . . ?
C11 C10 P1 C7 175.1(3) . . . . ?
C12 C10 P1 Co1 -171.5(2) . . . . ?
C11 C10 P1 Co1 -45.1(3) . . . . ?
