#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:02:09 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/11/1571195.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_1571195
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         'C38 H63 B Co2 N O3 P'
_chemical_formula_sum            'C38 H63 B Co2 N O3 P'
_chemical_formula_weight         741.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-08
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-10-10 deposited with the CCDC.	2024-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.883(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4812(5)
_cell_length_b                   8.4448(2)
_cell_length_c                   28.0381(8)
_cell_measurement_reflns_used    57064
_cell_measurement_temperature    99.92(18)
_cell_measurement_theta_max      29.2640
_cell_measurement_theta_min      2.5010
_cell_volume                     3788.36(19)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.92(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4127
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  18.00   1.00   85.00    --   -9.92 -57.00  90.00  100
  2  ω    -42.00  43.00   1.00   85.00    --   10.70 -77.00 -60.00   85
  3  ω    -14.00  85.00   1.00   85.00    --   10.70  38.00 -90.00   99
  4  ω    -17.00  84.00   1.00   85.00    --   10.70  57.00  90.00  101
  5  ω    -27.00  91.00   1.00   85.00    --   10.70  19.00  30.00  118
  6  ω      2.00  64.00   1.00   85.00    --   10.70-120.00-149.09   62
  7  ω      8.00  69.00   1.00   85.00    --   10.70-128.00  90.86   61
  8  ω    -85.00 -42.00   1.00   85.00    --   -9.92 153.00 -53.80   43
  9  ω    -69.00 -30.00   1.00   85.00    --   -9.92 129.00  50.29   39
 10  ω    -15.00  31.00   1.00   85.00    --   -9.92 -99.00-150.00   46
 11  ω    -43.00  21.00   1.00   85.00    --   -9.92  77.00-120.00   64
 12  ω    -85.00 -42.00   1.00   85.00    --   -9.92 153.00-142.19   43
 13  ω    -85.00 -42.00   1.00   85.00    --   -9.92 153.00 175.73   43
 14  ω    -43.00  21.00   1.00   85.00    --   -9.92  77.00  90.00   64
 15  ω    -43.00  21.00   1.00   85.00    --   -9.92  77.00   0.00   64
 16  ω    -86.00 -43.00   1.00   85.00    --   -9.92 154.00  55.37   43
 17  ω     22.00  88.00   1.00   85.00    --   10.70-156.00  14.31   66
 18  ω      2.00  64.00   1.00   85.00    --   10.70-120.00-126.51   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0030134000
_diffrn_orient_matrix_UB_12      -0.0561286000
_diffrn_orient_matrix_UB_13      0.0183126000
_diffrn_orient_matrix_UB_21      0.0403906000
_diffrn_orient_matrix_UB_22      -0.0288595000
_diffrn_orient_matrix_UB_23      -0.0000304000
_diffrn_orient_matrix_UB_31      0.0180102000
_diffrn_orient_matrix_UB_32      0.0554212000
_diffrn_orient_matrix_UB_33      0.0185367000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            127400
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.620
_diffrn_reflns_theta_min         2.525
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.893
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         10251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0489
_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)+(0.0557P)²+8.2090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8971
_reflns_number_total             10251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05418g2.cif
_cod_data_source_block           FH34_auto
_cod_depositor_comments
'Adding full bibliography for 1571191--1571195.cif.'
_cod_database_code               1571195
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C28H46BCoNO3P
_chemical_oxdiff_usercomment     'Hoeeg/JvW, 20.02.2023, Mo, 100K'
_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_max   0.928
_shelx_estimated_absorpt_t_min   0.818
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16)
1.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
1.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C8(H8)
1.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C18(H18A,H18B,
 H18C), C28(H28A,H28B,H28C), C14(H14A,H14B,H14C), C34(H34A,H34B,H34C), C38(H38A,
 H38B,H38C), C25(H25A,H25B,H25C), C36(H36A,H36B,H36C), C27(H27A,H27B,H27C),
 C26(H26A,H26B,H26C), C35(H35A,H35B,H35C), C4(H4A,H4B,H4C), C37(H37A,H37B,H37C),
  C6(H6A,H6B,H6C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.211
_oxdiff_exptl_absorpt_empirical_full_min 0.854
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.25420(2) 0.65102(4) 0.69872(2) 0.01411(8) Uani 1 1 d . . . . .
Co2 Co 0.11780(2) 0.71857(4) 0.64818(2) 0.02028(9) Uani 1 1 d . . . . .
P1 P 0.31241(4) 0.62333(7) 0.63722(2) 0.01436(12) Uani 1 1 d . . . . .
O3 O 0.44323(11) 0.1050(2) 0.53855(6) 0.0219(4) Uani 1 1 d . . . . .
O1 O 0.35120(12) -0.0534(2) 0.47938(7) 0.0252(4) Uani 1 1 d . . . . .
O2 O 0.33486(13) 0.2161(2) 0.47402(7) 0.0294(4) Uani 1 1 d . . . . .
N1 N 0.42712(12) 0.3000(2) 0.59195(7) 0.0174(4) Uani 1 1 d . . . . .
C11 C 0.44814(15) 0.4425(3) 0.61254(8) 0.0175(4) Uani 1 1 d . . . . .
C19 C 0.31427(15) 0.4956(3) 0.75548(8) 0.0164(4) Uani 1 1 d . . . . .
C7 C 0.46542(15) 0.2533(3) 0.55800(9) 0.0191(5) Uani 1 1 d . . . . .
C20 C 0.23096(16) 0.5195(3) 0.75734(9) 0.0206(5) Uani 1 1 d . . . . .
C13 C 0.35233(15) 0.8055(3) 0.61432(9) 0.0186(4) Uani 1 1 d . . . . .
H13 H 0.380641 0.774614 0.587903 0.022 Uiso 1 1 calc R U . . .
C10 C 0.50852(16) 0.5369(3) 0.59993(9) 0.0217(5) Uani 1 1 d . . . . .
H10 H 0.522352 0.637018 0.615132 0.026 Uiso 1 1 calc R U . . .
C22 C 0.29707(17) 0.7615(3) 0.76808(9) 0.0223(5) Uani 1 1 d . . . . .
C23 C 0.35554(16) 0.6467(3) 0.76237(9) 0.0197(5) Uani 1 1 d . . . . .
C15 C 0.28111(17) 0.9188(3) 0.59199(10) 0.0241(5) Uani 1 1 d . . . . .
H15A H 0.242769 0.867337 0.564168 0.036 Uiso 1 1 calc R U . . .
H15B H 0.304070 1.014836 0.580591 0.036 Uiso 1 1 calc R U . . .
H15C H 0.250817 0.947092 0.616875 0.036 Uiso 1 1 calc R U . . .
C16 C 0.24228(15) 0.5387(3) 0.58176(9) 0.0186(5) Uani 1 1 d . . . . .
H16 H 0.189041 0.600207 0.576762 0.022 Uiso 1 1 calc R U . . .
C12 C 0.40457(15) 0.4900(3) 0.65148(9) 0.0187(5) Uani 1 1 d . . . . .
H12A H 0.446900 0.540464 0.678229 0.022 Uiso 1 1 calc R U . . .
H12B H 0.386926 0.391224 0.665148 0.022 Uiso 1 1 calc R U . . .
C17 C 0.26939(17) 0.5530(3) 0.53349(9) 0.0234(5) Uani 1 1 d . . . . .
H17A H 0.285070 0.662865 0.528901 0.035 Uiso 1 1 calc R U . . .
H17B H 0.223064 0.521639 0.506136 0.035 Uiso 1 1 calc R U . . .
H17C H 0.317431 0.483585 0.534499 0.035 Uiso 1 1 calc R U . . .
C9 C 0.54851(17) 0.4829(3) 0.56476(10) 0.0244(5) Uani 1 1 d . . . . .
H9 H 0.590437 0.545219 0.555741 0.029 Uiso 1 1 calc R U . . .
C8 C 0.52662(17) 0.3378(3) 0.54313(10) 0.0243(5) Uani 1 1 d . . . . .
H8 H 0.552652 0.297486 0.518878 0.029 Uiso 1 1 calc R U . . .
C21 C 0.21941(17) 0.6854(3) 0.76432(9) 0.0231(5) Uani 1 1 d . . . . .
C24 C 0.35419(17) 0.3372(3) 0.75479(10) 0.0228(5) Uani 1 1 d . . . . .
H24A H 0.319458 0.271843 0.728883 0.034 Uiso 1 1 calc R U . . .
H24B H 0.359629 0.285262 0.786663 0.034 Uiso 1 1 calc R U . . .
H24C H 0.409686 0.350477 0.748380 0.034 Uiso 1 1 calc R U . . .
C30 C -0.00912(17) 0.7025(3) 0.65065(10) 0.0259(5) Uani 1 1 d . . . . .
C29 C 0.01309(17) 0.8626(3) 0.64677(10) 0.0254(5) Uani 1 1 d . . . . .
C18 C 0.21919(18) 0.3677(3) 0.59098(10) 0.0253(5) Uani 1 1 d . . . . .
H18A H 0.267669 0.298930 0.592543 0.038 Uiso 1 1 calc R U . . .
H18B H 0.172836 0.332792 0.564157 0.038 Uiso 1 1 calc R U . . .
H18C H 0.202303 0.361824 0.622152 0.038 Uiso 1 1 calc R U . . .
C33 C 0.03956(16) 0.8812(3) 0.60172(10) 0.0227(5) Uani 1 1 d . . . . .
C32 C 0.03260(16) 0.7322(3) 0.57848(10) 0.0242(5) Uani 1 1 d . . . . .
C31 C 0.00441(17) 0.6211(3) 0.60877(11) 0.0263(5) Uani 1 1 d . . . . .
C28 C 0.44744(17) 0.6750(4) 0.77134(11) 0.0287(6) Uani 1 1 d . . . . .
H28A H 0.473437 0.586860 0.757757 0.043 Uiso 1 1 calc R U . . .
H28B H 0.471783 0.682677 0.806758 0.043 Uiso 1 1 calc R U . . .
H28C H 0.457376 0.773906 0.755378 0.043 Uiso 1 1 calc R U . . .
C14 C 0.41600(18) 0.8902(3) 0.65445(10) 0.0263(5) Uani 1 1 d . . . . .
H14A H 0.390188 0.918183 0.681374 0.039 Uiso 1 1 calc R U . . .
H14B H 0.434917 0.986747 0.640994 0.039 Uiso 1 1 calc R U . . .
H14C H 0.463905 0.820401 0.666854 0.039 Uiso 1 1 calc R U . . .
C34 C 0.06151(19) 1.0354(3) 0.58246(12) 0.0313(6) Uani 1 1 d . . . . .
H34A H 0.092141 1.100720 0.609788 0.047 Uiso 1 1 calc R U . . .
H34B H 0.010282 1.090371 0.565592 0.047 Uiso 1 1 calc R U . . .
H34C H 0.096589 1.016759 0.559309 0.047 Uiso 1 1 calc R U . . .
C38 C 0.04398(19) 0.7017(4) 0.52790(11) 0.0322(6) Uani 1 1 d . . . . .
H38A H 0.086207 0.774326 0.521090 0.048 Uiso 1 1 calc R U . . .
H38B H -0.009179 0.718734 0.503809 0.048 Uiso 1 1 calc R U . . .
H38C H 0.062356 0.592191 0.525679 0.048 Uiso 1 1 calc R U . . .
C25 C 0.16703(18) 0.3926(4) 0.75408(12) 0.0326(6) Uani 1 1 d . . . . .
H25A H 0.111684 0.435097 0.738474 0.049 Uiso 1 1 calc R U . . .
H25B H 0.167265 0.354938 0.787166 0.049 Uiso 1 1 calc R U . . .
H25C H 0.180080 0.304489 0.734444 0.049 Uiso 1 1 calc R U . . .
C36 C -0.04505(18) 0.6268(4) 0.68956(12) 0.0317(6) Uani 1 1 d . . . . .
H36A H -0.015597 0.527429 0.700247 0.048 Uiso 1 1 calc R U . . .
H36B H -0.104566 0.605054 0.676141 0.048 Uiso 1 1 calc R U . . .
H36C H -0.038422 0.698725 0.717676 0.048 Uiso 1 1 calc R U . . .
C27 C 0.3149(2) 0.9336(4) 0.77941(12) 0.0367(7) Uani 1 1 d . . . . .
H27A H 0.364843 0.965040 0.768547 0.055 Uiso 1 1 calc R U . . .
H27B H 0.324470 0.950702 0.814895 0.055 Uiso 1 1 calc R U . . .
H27C H 0.267138 0.997256 0.762190 0.055 Uiso 1 1 calc R U . . .
C26 C 0.1441(2) 0.7641(4) 0.77389(12) 0.0350(7) Uani 1 1 d . . . . .
H26A H 0.137348 0.868799 0.758392 0.052 Uiso 1 1 calc R U . . .
H26B H 0.150710 0.775681 0.809399 0.052 Uiso 1 1 calc R U . . .
H26C H 0.094558 0.699498 0.760193 0.052 Uiso 1 1 calc R U . . .
C2 C 0.2928(2) -0.0209(4) 0.43186(11) 0.0340(7) Uani 1 1 d . . . . .
B1 B 0.37827(18) 0.0904(4) 0.49824(10) 0.0217(5) Uani 1 1 d . . . . .
C35 C 0.0048(2) 0.9958(4) 0.68047(12) 0.0342(6) Uani 1 1 d . . . . .
H35A H 0.002586 0.953078 0.712624 0.051 Uiso 1 1 calc R U . . .
H35B H -0.046549 1.054987 0.666584 0.051 Uiso 1 1 calc R U . . .
H35C H 0.053081 1.066624 0.684278 0.051 Uiso 1 1 calc R U . . .
C1 C 0.26179(19) 0.1489(4) 0.43930(11) 0.0319(6) Uani 1 1 d . . . . .
C4 C 0.2421(2) 0.2516(4) 0.39433(12) 0.0417(8) Uani 1 1 d . . . . .
H4A H 0.223575 0.355923 0.402786 0.063 Uiso 1 1 calc R U . . .
H4B H 0.197613 0.202310 0.369162 0.063 Uiso 1 1 calc R U . . .
H4C H 0.292244 0.263619 0.381659 0.063 Uiso 1 1 calc R U . . .
C37 C -0.0159(2) 0.4510(4) 0.59739(12) 0.0353(7) Uani 1 1 d . . . . .
H37A H 0.019547 0.409781 0.576748 0.053 Uiso 1 1 calc R U . . .
H37B H -0.074788 0.441201 0.579887 0.053 Uiso 1 1 calc R U . . .
H37C H -0.005894 0.390398 0.628050 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3449(3) -0.0236(5) 0.39265(11) 0.0499(10) Uani 1 1 d . . . . .
H6A H 0.384945 0.064189 0.398599 0.075 Uiso 1 1 calc R U . . .
H6B H 0.307577 -0.012620 0.359877 0.075 Uiso 1 1 calc R U . . .
H6C H 0.375214 -0.124227 0.394678 0.075 Uiso 1 1 calc R U . . .
C3 C 0.1890(2) 0.1476(4) 0.46379(13) 0.0393(7) Uani 1 1 d . . . . .
H3A H 0.202332 0.078487 0.492690 0.059 Uiso 1 1 calc R U . . .
H3B H 0.138852 0.108192 0.440545 0.059 Uiso 1 1 calc R U . . .
H3C H 0.178838 0.255423 0.473947 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2282(3) -0.1473(4) 0.42176(14) 0.0499(10) Uani 1 1 d . . . . .
H5A H 0.254581 -0.248876 0.417746 0.075 Uiso 1 1 calc R U . . .
H5B H 0.186146 -0.121995 0.391593 0.075 Uiso 1 1 calc R U . . .
H5C H 0.201289 -0.154540 0.449290 0.075 Uiso 1 1 calc R U . . .
H H 0.209(3) 0.798(5) 0.6748(16) 0.055(12) Uiso 1 1 d . . . . .
HA H 0.170(2) 0.568(4) 0.6687(12) 0.031(9) 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 0.0033 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Co2 Co1 H 42.2(17) . . ?
Co2 Co1 HA 39.6(13) . . ?
P1 Co1 Co2 94.91(2) . . ?
P1 Co1 H 90.1(16) . . ?
P1 Co1 HA 91.6(12) . . ?
C19 Co1 Co2 141.96(7) . . ?
C19 Co1 P1 108.26(7) . . ?
C19 Co1 C22 65.81(10) . . ?
C19 Co1 C23 39.53(9) . . ?
C19 Co1 H 158.5(16) . . ?
C19 Co1 HA 108.3(13) . . ?
C20 Co1 Co2 105.39(7) . . ?
C20 Co1 P1 139.72(7) . . ?
C20 Co1 C19 38.87(9) . . ?
C20 Co1 C22 66.23(10) . . ?
C20 Co1 C23 65.67(10) . . ?
C20 Co1 H 128.1(16) . . ?
C20 Co1 HA 83.2(12) . . ?
C22 Co1 Co2 119.45(7) . . ?
C22 Co1 P1 131.34(8) . . ?
C22 Co1 C23 38.54(10) . . ?
C22 Co1 H 93.8(16) . . ?
C22 Co1 HA 136.9(12) . . ?
C23 Co1 Co2 157.69(7) . . ?
C23 Co1 P1 104.80(7) . . ?
C23 Co1 H 126.0(17) . . ?
C23 Co1 HA 147.0(13) . . ?
C21 Co1 Co2 94.05(7) . . ?
C21 Co1 P1 170.14(8) . . ?
C21 Co1 C19 66.36(10) . . ?
C21 Co1 C20 40.24(10) . . ?
C21 Co1 C22 39.37(11) . . ?
C21 Co1 C23 65.66(10) . . ?
C21 Co1 H 93.8(16) . . ?
C21 Co1 HA 97.9(12) . . ?
H Co1 HA 82(2) . . ?
Co1 Co2 H 38.2(15) . . ?
Co1 Co2 HA 40.7(13) . . ?
C30 Co2 Co1 138.86(8) . . ?
C30 Co2 C32 65.89(11) . . ?
C30 Co2 H 144.2(15) . . ?
C30 Co2 HA 113.4(13) . . ?
C29 Co2 Co1 142.16(8) . . ?
C29 Co2 C30 39.11(11) . . ?
C29 Co2 C33 40.00(11) . . ?
C29 Co2 C32 65.92(11) . . ?
C29 Co2 H 115.3(16) . . ?
C29 Co2 HA 148.5(13) . . ?
C33 Co2 Co1 149.33(7) . . ?
C33 Co2 C30 66.33(10) . . ?
C33 Co2 C32 38.96(10) . . ?
C33 Co2 H 111.7(16) . . ?
C33 Co2 HA 163.3(13) . . ?
C32 Co2 Co1 150.44(8) . . ?
C32 Co2 H 136.5(15) . . ?
C32 Co2 HA 124.6(13) . . ?
C31 Co2 Co1 143.21(8) . . ?
C31 Co2 C30 39.51(11) . . ?
C31 Co2 C29 66.04(11) . . ?
C31 Co2 C33 66.08(10) . . ?
C31 Co2 C32 39.27(11) . . ?
C31 Co2 H 175.3(15) . . ?
C31 Co2 HA 102.5(13) . . ?
H Co2 HA 79(2) . . ?
C13 P1 Co1 116.55(8) . . ?
C13 P1 C12 103.82(11) . . ?
C16 P1 Co1 113.77(8) . . ?
C16 P1 C13 103.47(11) . . ?
C16 P1 C12 105.16(11) . . ?
C12 P1 Co1 112.82(8) . . ?
B1 O3 C7 119.4(2) . . ?
B1 O1 C2 105.6(2) . . ?
B1 O2 C1 106.1(2) . . ?
C7 N1 C11 117.3(2) . . ?
N1 C11 C10 122.2(2) . . ?
N1 C11 C12 115.7(2) . . ?
C10 C11 C12 122.1(2) . . ?
C20 C19 Co1 69.70(14) . . ?
C20 C19 C23 107.7(2) . . ?
C20 C19 C24 124.6(2) . . ?
C23 C19 Co1 70.82(13) . . ?
C23 C19 C24 127.0(2) . . ?
C24 C19 Co1 132.38(17) . . ?
O3 C7 C8 119.6(2) . . ?
N1 C7 O3 115.4(2) . . ?
N1 C7 C8 125.0(2) . . ?
C19 C20 Co1 71.43(14) . . ?
C19 C20 C21 108.0(2) . . ?
C19 C20 C25 125.4(2) . . ?
C21 C20 Co1 69.13(14) . . ?
C21 C20 C25 126.6(2) . . ?
C25 C20 Co1 126.37(19) . . ?
P1 C13 H13 108.0 . . ?
C15 C13 P1 111.20(17) . . ?
C15 C13 H13 108.0 . . ?
C14 C13 P1 112.01(17) . . ?
C14 C13 H13 108.0 . . ?
C14 C13 C15 109.5(2) . . ?
C11 C10 H10 120.5 . . ?
C11 C10 C9 119.0(2) . . ?
C9 C10 H10 120.5 . . ?
C23 C22 Co1 71.20(14) . . ?
C23 C22 C21 108.2(2) . . ?
C23 C22 C27 126.0(3) . . ?
C21 C22 Co1 68.58(14) . . ?
C21 C22 C27 125.7(3) . . ?
C27 C22 Co1 128.72(19) . . ?
C19 C23 Co1 69.65(13) . . ?
C19 C23 C28 126.4(2) . . ?
C22 C23 Co1 70.25(14) . . ?
C22 C23 C19 108.2(2) . . ?
C22 C23 C28 124.5(2) . . ?
C28 C23 Co1 134.21(19) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C16 H16 105.6 . . ?
C17 C16 P1 117.30(18) . . ?
C17 C16 H16 105.6 . . ?
C17 C16 C18 111.2(2) . . ?
C18 C16 P1 110.72(17) . . ?
C18 C16 H16 105.6 . . ?
P1 C12 H12A 107.1 . . ?
P1 C12 H12B 107.1 . . ?
C11 C12 P1 121.06(17) . . ?
C11 C12 H12A 107.1 . . ?
C11 C12 H12B 107.1 . . ?
H12A C12 H12B 106.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.1(2) . . ?
C8 C9 H9 120.4 . . ?
C7 C8 H8 121.3 . . ?
C9 C8 C7 117.5(2) . . ?
C9 C8 H8 121.3 . . ?
C20 C21 Co1 70.62(14) . . ?
C20 C21 C26 127.2(3) . . ?
C22 C21 Co1 72.05(15) . . ?
C22 C21 C20 107.9(2) . . ?
C22 C21 C26 124.3(3) . . ?
C26 C21 Co1 130.0(2) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C29 C30 Co2 70.06(15) . . ?
C29 C30 C31 107.7(3) . . ?
C29 C30 C36 128.1(3) . . ?
C31 C30 Co2 69.63(15) . . ?
C31 C30 C36 124.1(3) . . ?
C36 C30 Co2 128.05(19) . . ?
C30 C29 Co2 70.83(15) . . ?
C30 C29 C33 108.1(2) . . ?
C30 C29 C35 127.4(3) . . ?
C33 C29 Co2 70.13(15) . . ?
C33 C29 C35 124.3(3) . . ?
C35 C29 Co2 128.4(2) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C29 C33 Co2 69.87(15) . . ?
C29 C33 C34 124.4(3) . . ?
C32 C33 Co2 70.94(15) . . ?
C32 C33 C29 107.4(2) . . ?
C32 C33 C34 127.9(3) . . ?
C34 C33 Co2 128.98(19) . . ?
C33 C32 Co2 70.10(15) . . ?
C33 C32 C31 108.4(2) . . ?
C33 C32 C38 125.2(3) . . ?
C31 C32 Co2 69.58(15) . . ?
C31 C32 C38 126.0(3) . . ?
C38 C32 Co2 131.2(2) . . ?
C30 C31 Co2 70.86(16) . . ?
C30 C31 C37 124.7(3) . . ?
C32 C31 Co2 71.16(15) . . ?
C32 C31 C30 108.3(2) . . ?
C32 C31 C37 126.8(3) . . ?
C37 C31 Co2 128.1(2) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C2 C1 102.4(2) . . ?
O1 C2 C6 106.6(2) . . ?
O1 C2 C5 108.8(3) . . ?
C6 C2 C1 111.4(3) . . ?
C5 C2 C1 116.5(3) . . ?
C5 C2 C6 110.4(3) . . ?
O3 B1 O2 123.7(3) . . ?
O1 B1 O3 121.6(2) . . ?
O1 B1 O2 114.7(2) . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C1 C2 101.7(2) . . ?
O2 C1 C4 108.1(3) . . ?
O2 C1 C3 108.3(2) . . ?
C4 C1 C2 115.6(3) . . ?
C4 C1 C3 110.4(3) . . ?
C3 C1 C2 112.0(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co2 2.4203(5) . ?
Co1 P1 2.1778(7) . ?
Co1 C19 2.116(2) . ?
Co1 C20 2.094(2) . ?
Co1 C22 2.120(2) . ?
Co1 C23 2.132(2) . ?
Co1 C21 2.074(3) . ?
Co1 H 1.52(4) . ?
Co1 HA 1.60(3) . ?
Co2 C30 2.114(3) . ?
Co2 C29 2.104(3) . ?
Co2 C33 2.107(2) . ?
Co2 C32 2.118(3) . ?
Co2 C31 2.098(3) . ?
Co2 H 1.65(4) . ?
Co2 HA 1.56(4) . ?
P1 C13 1.848(2) . ?
P1 C16 1.844(2) . ?
P1 C12 1.856(2) . ?
O3 C7 1.380(3) . ?
O3 B1 1.363(3) . ?
O1 C2 1.470(3) . ?
O1 B1 1.356(4) . ?
O2 B1 1.367(3) . ?
O2 C1 1.469(4) . ?
N1 C11 1.344(3) . ?
N1 C7 1.322(3) . ?
C11 C10 1.385(4) . ?
C11 C12 1.498(3) . ?
C19 C20 1.401(3) . ?
C19 C23 1.437(3) . ?
C19 C24 1.493(3) . ?
C7 C8 1.380(4) . ?
C20 C21 1.434(4) . ?
C20 C25 1.490(4) . ?
C13 H13 1.0000 . ?
C13 C15 1.528(3) . ?
C13 C14 1.521(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.388(4) . ?
C22 C23 1.403(4) . ?
C22 C21 1.413(4) . ?
C22 C27 1.501(4) . ?
C23 C28 1.494(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.528(4) . ?
C16 C18 1.532(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.376(4) . ?
C8 H8 0.9500 . ?
C21 C26 1.488(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C30 C29 1.412(4) . ?
C30 C31 1.423(4) . ?
C30 C36 1.503(4) . ?
C29 C33 1.440(4) . ?
C29 C35 1.496(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C33 C32 1.409(4) . ?
C33 C34 1.487(4) . ?
C32 C31 1.417(4) . ?
C32 C38 1.497(4) . ?
C31 C37 1.492(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C2 C1 1.553(4) . ?
C2 C6 1.550(5) . ?
C2 C5 1.486(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C1 C4 1.500(4) . ?
C1 C3 1.519(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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
Co1 P1 C13 C15 -65.52(19) . . . . ?
Co1 P1 C13 C14 57.4(2) . . . . ?
Co1 P1 C16 C17 165.07(16) . . . . ?
Co1 P1 C16 C18 -65.90(19) . . . . ?
Co1 P1 C12 C11 173.78(17) . . . . ?
Co1 C19 C20 C21 -59.73(17) . . . . ?
Co1 C19 C20 C25 121.9(3) . . . . ?
Co1 C19 C23 C22 59.89(17) . . . . ?
Co1 C19 C23 C28 -130.6(3) . . . . ?
Co1 C20 C21 C22 -62.82(18) . . . . ?
Co1 C20 C21 C26 126.0(3) . . . . ?
Co1 C22 C23 C19 -59.51(16) . . . . ?
Co1 C22 C23 C28 130.7(3) . . . . ?
Co1 C22 C21 C20 61.90(17) . . . . ?
Co1 C22 C21 C26 -126.6(3) . . . . ?
Co2 C30 C29 C33 60.50(18) . . . . ?
Co2 C30 C29 C35 -124.2(3) . . . . ?
Co2 C30 C31 C32 -61.67(18) . . . . ?
Co2 C30 C31 C37 123.6(3) . . . . ?
Co2 C29 C33 C32 61.34(18) . . . . ?
Co2 C29 C33 C34 -124.1(3) . . . . ?
Co2 C33 C32 C31 59.20(18) . . . . ?
Co2 C33 C32 C38 -127.0(3) . . . . ?
Co2 C32 C31 C30 61.48(18) . . . . ?
Co2 C32 C31 C37 -123.9(3) . . . . ?
O3 C7 C8 C9 -177.9(2) . . . . ?
O1 C2 C1 O2 30.2(3) . . . . ?
O1 C2 C1 C4 147.0(3) . . . . ?
O1 C2 C1 C3 -85.2(3) . . . . ?
N1 C11 C10 C9 0.2(4) . . . . ?
N1 C11 C12 P1 -98.5(2) . . . . ?
N1 C7 C8 C9 -1.0(4) . . . . ?
C11 N1 C7 O3 178.74(19) . . . . ?
C11 N1 C7 C8 1.8(4) . . . . ?
C11 C10 C9 C8 0.5(4) . . . . ?
C19 C20 C21 Co1 61.18(17) . . . . ?
C19 C20 C21 C22 -1.6(3) . . . . ?
C19 C20 C21 C26 -172.8(3) . . . . ?
C7 O3 B1 O1 -176.4(2) . . . . ?
C7 O3 B1 O2 2.9(4) . . . . ?
C7 N1 C11 C10 -1.3(3) . . . . ?
C7 N1 C11 C12 -178.9(2) . . . . ?
C20 C19 C23 Co1 -60.22(17) . . . . ?
C20 C19 C23 C22 -0.3(3) . . . . ?
C20 C19 C23 C28 169.2(2) . . . . ?
C13 P1 C16 C17 37.6(2) . . . . ?
C13 P1 C16 C18 166.67(18) . . . . ?
C13 P1 C12 C11 -59.1(2) . . . . ?
C10 C11 C12 P1 83.9(3) . . . . ?
C10 C9 C8 C7 -0.1(4) . . . . ?
C23 C19 C20 Co1 60.94(16) . . . . ?
C23 C19 C20 C21 1.2(3) . . . . ?
C23 C19 C20 C25 -177.1(2) . . . . ?
C23 C22 C21 Co1 -60.47(17) . . . . ?
C23 C22 C21 C20 1.4(3) . . . . ?
C23 C22 C21 C26 172.9(2) . . . . ?
C16 P1 C13 C15 60.1(2) . . . . ?
C16 P1 C13 C14 -176.96(19) . . . . ?
C16 P1 C12 C11 49.2(2) . . . . ?
C12 P1 C13 C15 169.77(17) . . . . ?
C12 P1 C13 C14 -67.3(2) . . . . ?
C12 P1 C16 C17 -71.0(2) . . . . ?
C12 P1 C16 C18 58.1(2) . . . . ?
C12 C11 C10 C9 177.7(2) . . . . ?
C21 C22 C23 Co1 58.83(17) . . . . ?
C21 C22 C23 C19 -0.7(3) . . . . ?
C21 C22 C23 C28 -170.5(2) . . . . ?
C24 C19 C20 Co1 -128.2(2) . . . . ?
C24 C19 C20 C21 172.1(2) . . . . ?
C24 C19 C20 C25 -6.2(4) . . . . ?
C24 C19 C23 Co1 129.1(2) . . . . ?
C24 C19 C23 C22 -171.0(2) . . . . ?
C24 C19 C23 C28 -1.4(4) . . . . ?
C30 C29 C33 Co2 -60.94(18) . . . . ?
C30 C29 C33 C32 0.4(3) . . . . ?
C30 C29 C33 C34 174.9(2) . . . . ?
C29 C30 C31 Co2 59.98(19) . . . . ?
C29 C30 C31 C32 -1.7(3) . . . . ?
C29 C30 C31 C37 -176.4(3) . . . . ?
C29 C33 C32 Co2 -60.65(17) . . . . ?
C29 C33 C32 C31 -1.4(3) . . . . ?
C29 C33 C32 C38 172.3(3) . . . . ?
C33 C32 C31 Co2 -59.53(18) . . . . ?
C33 C32 C31 C30 2.0(3) . . . . ?
C33 C32 C31 C37 176.5(3) . . . . ?
C31 C30 C29 Co2 -59.71(18) . . . . ?
C31 C30 C29 C33 0.8(3) . . . . ?
C31 C30 C29 C35 176.1(3) . . . . ?
C34 C33 C32 Co2 125.1(3) . . . . ?
C34 C33 C32 C31 -175.7(3) . . . . ?
C34 C33 C32 C38 -1.9(4) . . . . ?
C38 C32 C31 Co2 126.8(3) . . . . ?
C38 C32 C31 C30 -171.8(3) . . . . ?
C38 C32 C31 C37 2.8(4) . . . . ?
C25 C20 C21 Co1 -120.5(3) . . . . ?
C25 C20 C21 C22 176.7(3) . . . . ?
C25 C20 C21 C26 5.5(4) . . . . ?
C36 C30 C29 Co2 123.3(3) . . . . ?
C36 C30 C29 C33 -176.2(3) . . . . ?
C36 C30 C29 C35 -0.9(5) . . . . ?
C36 C30 C31 Co2 -122.9(3) . . . . ?
C36 C30 C31 C32 175.5(2) . . . . ?
C36 C30 C31 C37 0.7(4) . . . . ?
C27 C22 C23 Co1 -124.7(3) . . . . ?
C27 C22 C23 C19 175.8(2) . . . . ?
C27 C22 C23 C28 6.0(4) . . . . ?
C27 C22 C21 Co1 123.1(3) . . . . ?
C27 C22 C21 C20 -175.0(3) . . . . ?
C27 C22 C21 C26 -3.6(4) . . . . ?
C2 O1 B1 O3 -169.5(3) . . . . ?
C2 O1 B1 O2 11.1(3) . . . . ?
B1 O3 C7 N1 89.9(3) . . . . ?
B1 O3 C7 C8 -93.0(3) . . . . ?
B1 O1 C2 C1 -25.5(3) . . . . ?
B1 O1 C2 C6 91.6(3) . . . . ?
B1 O1 C2 C5 -149.3(3) . . . . ?
B1 O2 C1 C2 -24.4(3) . . . . ?
B1 O2 C1 C4 -146.6(3) . . . . ?
B1 O2 C1 C3 93.7(3) . . . . ?
C35 C29 C33 Co2 123.6(3) . . . . ?
C35 C29 C33 C32 -175.1(3) . . . . ?
C35 C29 C33 C34 -0.6(4) . . . . ?
C1 O2 B1 O3 -169.8(3) . . . . ?
C1 O2 B1 O1 9.5(3) . . . . ?
C6 C2 C1 O2 -83.4(3) . . . . ?
C6 C2 C1 C4 33.4(4) . . . . ?
C6 C2 C1 C3 161.1(3) . . . . ?
C5 C2 C1 O2 148.8(3) . . . . ?
C5 C2 C1 C4 -94.4(4) . . . . ?
C5 C2 C1 C3 33.3(4) . . . . ?
