# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FAI-FH-02
_database_code_depnum_ccdc_archive 'CCDC 2300396'
loop_
_audit_author_name
_audit_author_address
'Frank Hoffmann'
;Universitaet Hamburg
Germany
;
_audit_update_record             
;
2023-10-10 deposited with the CCDC.	2024-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-02-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H34 Co N O P'
_chemical_formula_sum            'C22 H34 Co N O P'
_chemical_formula_weight         418.40
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C110 H170 N5 O5 P5 Co5 '
_chemical_oxdiff_usercomment     'Fedulin/JvW, 02.12.2021, Mo, 100K'
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_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'

_cell_length_a                   14.7865(5)
_cell_length_b                   10.4516(3)
_cell_length_c                   13.5026(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2086.73(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37080
_cell_measurement_temperature    99.96(18)
_cell_measurement_theta_max      29.2710
_cell_measurement_theta_min      3.8120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            89288
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         3.141
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.96(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2063
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  31.00   1.00   45.00    --   -9.87 -99.00  90.00   46
  2  ω    -69.00  26.00   1.00   45.00    --   10.57 -19.00 120.00   95
  3  ω    -78.00  99.00   1.00   45.00    --   10.57   0.00-120.00  177
  4  ω    -18.00  83.00   1.00   45.00    --   10.57  57.00  60.00  101
  5  ω    -18.00  83.00   1.00   45.00    --   10.57  57.00 -60.00  101
  6  ω    -42.00  43.00   1.00   45.00    --   10.57 -77.00  60.00   85
  7  ω     -5.00  60.00   1.00   45.00    --   12.00-112.00-133.21   65
  8  ω      2.00  66.00   1.00   45.00    --   12.00-121.00 146.10   64
  9  ω      7.00  69.00   1.00   45.00    --   12.00-126.00 -10.67   62
 10  ω    -15.00  31.00   1.00   45.00    --   -9.87 -99.00 120.00   46
 11  ω    -73.00 -34.00   1.00   45.00    --   -9.87 137.00-178.19   39
 12  ω    -67.00 -28.00   1.00   45.00    --   -9.87 126.00 -35.32   39
 13  ω    -68.00 -30.00   1.00   45.00    --   -9.87 128.00  -2.16   38
 14  ω    -86.00 -43.00   1.00   45.00    --   -9.87 154.00 148.56   43
 15  ω     16.00  81.00   1.00   45.00    --   10.57-147.00  42.22   65
 16  ω      2.00  65.00   1.00   45.00    --   12.00-120.00-161.10   63
 17  ω    -86.00 -43.00   1.00   45.00    --   -9.87 154.00 -61.14   43
 18  ω    -15.00  31.00   1.00   45.00    --   -9.87 -99.00  60.00   46
 19  ω     -4.00  59.00   1.00   45.00    --   10.57-113.00  16.00   63
 20  ω    -78.00  99.00   1.00   45.00    --   10.57   0.00-150.00  177
 21  ω    -78.00  27.00   1.00   45.00    --   10.57   0.00-120.00  105
 22  ω    -78.00  99.00   1.00   45.00    --   10.57   0.00-180.00  177
;
_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      0.0219563000
_diffrn_orient_matrix_UB_12      0.0596828000
_diffrn_orient_matrix_UB_13      -0.0067499000
_diffrn_orient_matrix_UB_21      0.0416590000
_diffrn_orient_matrix_UB_22      -0.0321547000
_diffrn_orient_matrix_UB_23      -0.0076945000
_diffrn_orient_matrix_UB_31      -0.0090198000
_diffrn_orient_matrix_UB_32      -0.0030059000
_diffrn_orient_matrix_UB_33      -0.0515543000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.848
_reflns_number_gt                5022
_reflns_number_total             5397
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.261
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 
;
 Flack x determined using 2208 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5397
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.045
_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)+(0.0156P)²+9.7245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1171
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C11(H11A,H11B,
 H11C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,
 H22B,H22C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.68323(4) 0.73075(6) 0.42418(5) 0.01342(14) Uani 1 1 d . . . . .
P002 P 0.70575(9) 0.67346(13) 0.57832(9) 0.0149(3) Uani 1 1 d . . . . .
O1 O 0.6598(3) 0.5242(4) 0.2556(3) 0.0242(8) Uani 1 1 d . . . . .
N1 N 0.6192(3) 0.5647(4) 0.4165(4) 0.0142(7) Uani 1 1 d . . . . .
C5 C 0.5820(4) 0.5127(5) 0.5005(4) 0.0162(9) Uani 1 1 d . . . . .
C13 C 0.7831(4) 0.8599(5) 0.3748(4) 0.0152(8) Uani 1 1 d . . . . .
C7 C 0.7967(4) 0.5547(5) 0.5962(4) 0.0167(9) Uani 1 1 d . . . . .
H7 H 0.785190 0.508913 0.658304 0.020 Uiso 1 1 calc R U . . .
C17 C 0.7458(4) 0.7977(5) 0.2917(3) 0.0157(8) Uani 1 1 d . . . . .
C4 C 0.5333(4) 0.4021(6) 0.5031(4) 0.0196(10) Uani 1 1 d . . . . .
H4 H 0.509736 0.371543 0.562380 0.023 Uiso 1 1 calc R U . . .
C14 C 0.7106(3) 0.9274(4) 0.4235(4) 0.0160(8) Uani 1 1 d . . . . .
C16 C 0.6513(4) 0.8198(5) 0.2905(3) 0.0157(8) Uani 1 1 d . . . . .
C6 C 0.5998(4) 0.5862(5) 0.5953(4) 0.0187(10) Uani 1 1 d . . . . .
H6A H 0.604832 0.527636 0.650830 0.022 Uiso 1 1 calc R U . . .
H6B H 0.550702 0.645285 0.608446 0.022 Uiso 1 1 calc R U . . .
C1 C 0.6144(4) 0.4926(5) 0.3292(4) 0.0172(9) Uani 1 1 d . . . . .
C18 C 0.8805(4) 0.8689(6) 0.4001(4) 0.0240(12) Uani 1 1 d . . . . .
H18A H 0.886922 0.890981 0.468732 0.036 Uiso 1 1 calc R U . . .
H18B H 0.908491 0.933520 0.359931 0.036 Uiso 1 1 calc R U . . .
H18C H 0.909122 0.787955 0.387929 0.036 Uiso 1 1 calc R U . . .
C10 C 0.7124(4) 0.7792(5) 0.6872(4) 0.0175(9) Uani 1 1 d . . . . .
H10 H 0.763897 0.836954 0.677649 0.021 Uiso 1 1 calc R U . . .
C8 C 0.8006(4) 0.4566(6) 0.5122(4) 0.0213(11) Uani 1 1 d . . . . .
H8A H 0.745256 0.408542 0.510799 0.032 Uiso 1 1 calc R U . . .
H8B H 0.850499 0.399464 0.522951 0.032 Uiso 1 1 calc R U . . .
H8C H 0.808438 0.500092 0.450211 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6300(4) 0.9048(5) 0.3697(4) 0.0171(8) Uani 1 1 d . . . . .
C12 C 0.6270(4) 0.8610(6) 0.6947(4) 0.0224(11) Uani 1 1 d . . . . .
H12A H 0.611999 0.894293 0.630463 0.034 Uiso 1 1 calc R U . . .
H12B H 0.637344 0.930611 0.739637 0.034 Uiso 1 1 calc R U . . .
H12C H 0.577868 0.809450 0.718609 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7268(4) 0.7073(6) 0.7852(4) 0.0228(11) Uani 1 1 d . . . . .
H11A H 0.678967 0.646420 0.794445 0.034 Uiso 1 1 calc R U . . .
H11B H 0.726751 0.767250 0.839098 0.034 Uiso 1 1 calc R U . . .
H11C H 0.783824 0.663348 0.783374 0.034 Uiso 1 1 calc R U . . .
C3 C 0.5197(4) 0.3355(5) 0.4143(5) 0.0216(9) Uani 1 1 d . . . . .
H3 H 0.485029 0.261306 0.413349 0.026 Uiso 1 1 calc R U . . .
C21 C 0.5837(4) 0.7765(6) 0.2141(4) 0.0225(11) Uani 1 1 d . . . . .
H21A H 0.612446 0.719254 0.168333 0.034 Uiso 1 1 calc R U . . .
H21B H 0.560873 0.849586 0.178951 0.034 Uiso 1 1 calc R U . . .
H21C H 0.534555 0.733267 0.246349 0.034 Uiso 1 1 calc R U . . .
C19 C 0.7254(5) 1.0239(5) 0.5041(4) 0.0233(12) Uani 1 1 d . . . . .
H19A H 0.668392 1.045546 0.533783 0.035 Uiso 1 1 calc R U . . .
H19B H 0.752427 1.099470 0.476610 0.035 Uiso 1 1 calc R U . . .
H19C H 0.764766 0.988463 0.553512 0.035 Uiso 1 1 calc R U . . .
C20 C 0.5398(4) 0.9666(6) 0.3876(4) 0.0242(11) Uani 1 1 d . . . . .
H20A H 0.492487 0.906086 0.374242 0.036 Uiso 1 1 calc R U . . .
H20B H 0.533189 1.039244 0.344754 0.036 Uiso 1 1 calc R U . . .
H20C H 0.536000 0.993938 0.455390 0.036 Uiso 1 1 calc R U . . .
C2 C 0.5575(4) 0.3803(6) 0.3299(4) 0.0204(10) Uani 1 1 d . . . . .
H2 H 0.546593 0.337562 0.270662 0.024 Uiso 1 1 calc R U . . .
C22 C 0.8001(4) 0.7258(6) 0.2148(4) 0.0231(11) Uani 1 1 d . . . . .
H22A H 0.848729 0.680890 0.246678 0.035 Uiso 1 1 calc R U . . .
H22B H 0.824456 0.785212 0.167605 0.035 Uiso 1 1 calc R U . . .
H22C H 0.761693 0.665654 0.181439 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8872(4) 0.6235(6) 0.6055(4) 0.0231(11) Uani 1 1 d . . . . .
H9A H 0.899479 0.669570 0.545429 0.035 Uiso 1 1 calc R U . . .
H9B H 0.934307 0.561938 0.616733 0.035 Uiso 1 1 calc R U . . .
H9C H 0.884906 0.682305 0.660006 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P002 2.1912(14) . ?
Co1 N1 1.979(4) . ?
Co1 C13 2.109(5) . ?
Co1 C17 2.133(5) . ?
Co1 C14 2.095(4) . ?
Co1 C16 2.085(5) . ?
Co1 C15 2.114(5) . ?
P002 C7 1.847(6) . ?
P002 C6 1.827(6) . ?
P002 C10 1.842(5) . ?
O1 C1 1.243(7) . ?
N1 C5 1.372(7) . ?
N1 C1 1.401(7) . ?
C5 C4 1.362(8) . ?
C5 C6 1.516(7) . ?
C13 C17 1.410(7) . ?
C13 C14 1.442(7) . ?
C13 C18 1.483(8) . ?
C7 H7 0.9800 . ?
C7 C8 1.530(7) . ?
C7 C9 1.524(8) . ?
C17 C16 1.416(8) . ?
C17 C22 1.512(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.401(8) . ?
C14 C15 1.415(8) . ?
C14 C19 1.499(8) . ?
C16 C15 1.426(7) . ?
C16 C21 1.506(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C1 C2 1.445(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C12 1.529(8) . ?
C10 C11 1.537(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C15 C20 1.502(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C2 1.353(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C2 H2 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

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 Co1 P002 83.26(15) . . ?
N1 Co1 C13 151.6(2) . . ?
N1 Co1 C17 116.84(19) . . ?
N1 Co1 C14 162.24(18) . . ?
N1 Co1 C16 103.8(2) . . ?
N1 Co1 C15 123.9(2) . . ?
C13 Co1 P002 111.63(14) . . ?
C13 Co1 C17 38.83(19) . . ?
C13 Co1 C15 66.4(2) . . ?
C17 Co1 P002 145.15(16) . . ?
C14 Co1 P002 104.05(17) . . ?
C14 Co1 C13 40.12(19) . . ?
C14 Co1 C17 65.8(2) . . ?
C14 Co1 C15 39.3(2) . . ?
C16 Co1 P002 168.17(16) . . ?
C16 Co1 C13 66.4(2) . . ?
C16 Co1 C17 39.2(2) . . ?
C16 Co1 C14 66.6(2) . . ?
C16 Co1 C15 39.71(19) . . ?
C15 Co1 P002 128.47(14) . . ?
C15 Co1 C17 65.6(2) . . ?
C7 P002 Co1 114.76(16) . . ?
C6 P002 Co1 97.22(17) . . ?
C6 P002 C7 105.8(3) . . ?
C6 P002 C10 104.2(2) . . ?
C10 P002 Co1 127.03(18) . . ?
C10 P002 C7 105.1(2) . . ?
C5 N1 Co1 119.7(4) . . ?
C5 N1 C1 117.5(4) . . ?
C1 N1 Co1 122.6(4) . . ?
N1 C5 C6 115.3(5) . . ?
C4 C5 N1 124.7(5) . . ?
C4 C5 C6 120.0(5) . . ?
C17 C13 Co1 71.5(3) . . ?
C17 C13 C14 107.4(5) . . ?
C17 C13 C18 126.3(5) . . ?
C14 C13 Co1 69.4(3) . . ?
C14 C13 C18 125.9(5) . . ?
C18 C13 Co1 130.4(4) . . ?
P002 C7 H7 108.3 . . ?
C8 C7 P002 112.4(4) . . ?
C8 C7 H7 108.3 . . ?
C9 C7 P002 109.5(4) . . ?
C9 C7 H7 108.3 . . ?
C9 C7 C8 110.1(5) . . ?
C13 C17 Co1 69.7(3) . . ?
C13 C17 C16 108.6(5) . . ?
C13 C17 C22 124.6(5) . . ?
C16 C17 Co1 68.6(3) . . ?
C16 C17 C22 126.7(5) . . ?
C22 C17 Co1 130.0(4) . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.4(5) . . ?
C3 C4 H4 120.8 . . ?
C13 C14 Co1 70.5(3) . . ?
C13 C14 C19 123.5(5) . . ?
C15 C14 Co1 71.0(3) . . ?
C15 C14 C13 108.0(5) . . ?
C15 C14 C19 127.4(5) . . ?
C19 C14 Co1 133.2(4) . . ?
C17 C16 Co1 72.2(3) . . ?
C17 C16 C15 108.1(5) . . ?
C17 C16 C21 127.9(5) . . ?
C15 C16 Co1 71.2(3) . . ?
C15 C16 C21 123.6(5) . . ?
C21 C16 Co1 127.5(4) . . ?
P002 C6 H6A 110.3 . . ?
P002 C6 H6B 110.3 . . ?
C5 C6 P002 107.2(4) . . ?
C5 C6 H6A 110.3 . . ?
C5 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
O1 C1 N1 120.2(5) . . ?
O1 C1 C2 122.4(5) . . ?
N1 C1 C2 117.4(5) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P002 C10 H10 107.8 . . ?
C12 C10 P002 110.1(4) . . ?
C12 C10 H10 107.8 . . ?
C12 C10 C11 109.3(4) . . ?
C11 C10 P002 113.7(4) . . ?
C11 C10 H10 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C15 Co1 69.7(3) . . ?
C14 C15 C16 107.7(5) . . ?
C14 C15 C20 126.4(5) . . ?
C16 C15 Co1 69.1(3) . . ?
C16 C15 C20 125.8(5) . . ?
C20 C15 Co1 130.1(4) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 H3 120.3 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(5) . . ?
C3 C2 H2 119.1 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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
Co1 P002 C7 C8 -36.5(4) . . . . ?
Co1 P002 C7 C9 86.2(4) . . . . ?
Co1 P002 C6 C5 39.9(4) . . . . ?
Co1 P002 C10 C12 55.7(4) . . . . ?
Co1 P002 C10 C11 178.7(3) . . . . ?
Co1 N1 C5 C4 177.1(5) . . . . ?
Co1 N1 C5 C6 -4.1(6) . . . . ?
Co1 N1 C1 O1 8.4(7) . . . . ?
Co1 N1 C1 C2 -173.3(4) . . . . ?
Co1 C13 C17 C16 57.6(3) . . . . ?
Co1 C13 C17 C22 -125.3(5) . . . . ?
Co1 C13 C14 C15 -61.4(3) . . . . ?
Co1 C13 C14 C19 129.5(5) . . . . ?
Co1 C17 C16 C15 62.6(3) . . . . ?
Co1 C17 C16 C21 -124.1(5) . . . . ?
Co1 C14 C15 C16 -58.8(3) . . . . ?
Co1 C14 C15 C20 125.5(5) . . . . ?
Co1 C16 C15 C14 59.2(3) . . . . ?
Co1 C16 C15 C20 -125.1(5) . . . . ?
O1 C1 C2 C3 169.5(6) . . . . ?
N1 C5 C4 C3 0.0(9) . . . . ?
N1 C5 C6 P002 -26.7(6) . . . . ?
N1 C1 C2 C3 -8.8(8) . . . . ?
C5 N1 C1 O1 -167.8(5) . . . . ?
C5 N1 C1 C2 10.5(7) . . . . ?
C5 C4 C3 C2 2.2(9) . . . . ?
C13 C17 C16 Co1 -58.3(3) . . . . ?
C13 C17 C16 C15 4.3(5) . . . . ?
C13 C17 C16 C21 177.6(5) . . . . ?
C13 C14 C15 Co1 61.1(3) . . . . ?
C13 C14 C15 C16 2.3(6) . . . . ?
C13 C14 C15 C20 -173.4(5) . . . . ?
C7 P002 C6 C5 -78.5(4) . . . . ?
C7 P002 C10 C12 -166.1(4) . . . . ?
C7 P002 C10 C11 -43.0(5) . . . . ?
C17 C13 C14 Co1 61.8(3) . . . . ?
C17 C13 C14 C15 0.4(5) . . . . ?
C17 C13 C14 C19 -168.7(5) . . . . ?
C17 C16 C15 Co1 -63.2(3) . . . . ?
C17 C16 C15 C14 -4.0(5) . . . . ?
C17 C16 C15 C20 171.7(5) . . . . ?
C4 C5 C6 P002 152.2(5) . . . . ?
C4 C3 C2 C1 2.3(9) . . . . ?
C14 C13 C17 Co1 -60.5(3) . . . . ?
C14 C13 C17 C16 -2.9(5) . . . . ?
C14 C13 C17 C22 174.2(5) . . . . ?
C6 P002 C7 C8 69.4(4) . . . . ?
C6 P002 C7 C9 -167.9(4) . . . . ?
C6 P002 C10 C12 -55.0(4) . . . . ?
C6 P002 C10 C11 68.0(5) . . . . ?
C6 C5 C4 C3 -178.8(5) . . . . ?
C1 N1 C5 C4 -6.6(8) . . . . ?
C1 N1 C5 C6 172.2(4) . . . . ?
C18 C13 C17 Co1 127.0(5) . . . . ?
C18 C13 C17 C16 -175.4(5) . . . . ?
C18 C13 C17 C22 1.7(8) . . . . ?
C18 C13 C14 Co1 -125.6(5) . . . . ?
C18 C13 C14 C15 172.9(5) . . . . ?
C18 C13 C14 C19 3.9(8) . . . . ?
C10 P002 C7 C8 179.3(4) . . . . ?
C10 P002 C7 C9 -58.0(4) . . . . ?
C10 P002 C6 C5 171.0(4) . . . . ?
C21 C16 C15 Co1 123.1(5) . . . . ?
C21 C16 C15 C14 -177.7(5) . . . . ?
C21 C16 C15 C20 -2.0(8) . . . . ?
C19 C14 C15 Co1 -130.5(6) . . . . ?
C19 C14 C15 C16 170.7(5) . . . . ?
C19 C14 C15 C20 -5.0(9) . . . . ?
C22 C17 C16 Co1 124.7(5) . . . . ?
C22 C17 C16 C15 -172.7(5) . . . . ?
C22 C17 C16 C21 0.6(8) . . . . ?

_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 1.217
_oxdiff_exptl_absorpt_empirical_full_min 0.783
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FH74
_database_code_depnum_ccdc_archive 'CCDC 2300400'
loop_
_audit_author_name
_audit_author_address
'Frank Hoffmann'
;Universitaet Hamburg
Germany
;
_audit_update_record             
;
2023-10-10 deposited with the CCDC.	2024-02-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H19 N O2'
_chemical_formula_sum            'C15 H19 N O2'
_chemical_formula_weight         245.31
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.1533(4)
_cell_length_b                   6.0972(2)
_cell_length_c                   15.4812(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.501(2)
_cell_angle_gamma                90
_cell_volume                     1313.58(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7547
_cell_measurement_temperature    99.95(13)
_cell_measurement_theta_max      76.0020
_cell_measurement_theta_min      6.3300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13446
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.510
_diffrn_reflns_theta_min         2.903
_diffrn_ambient_temperature      99.95(13)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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_source                   ?
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                2536
_reflns_number_total             2734
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (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, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 1060 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.45(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2734
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.058
_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)+(0.1276P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1588
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C2(H2), C6(H6)
1.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B)
1.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
1.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.5578(2) 0.6111(5) 0.33625(18) 0.0371(6) Uani 1 1 d . . . . .
H1A H 0.581950 0.747211 0.367578 0.044 Uiso 1 1 calc R U . . .
H1B H 0.487829 0.627768 0.314982 0.044 Uiso 1 1 calc R U . . .
C2 C 0.6088(2) 0.5748(5) 0.25791(18) 0.0356(6) Uani 1 1 d . . . . .
H2 H 0.590227 0.697327 0.215236 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5725(2) 0.3634(5) 0.21327(18) 0.0357(6) Uani 1 1 d . . . . .
C4 C 0.5435(2) 0.2026(5) 0.26076(19) 0.0387(6) Uani 1 1 d . . . . .
H4 H 0.517501 0.074499 0.230476 0.046 Uiso 1 1 calc R U . . .
C5 C 0.5487(3) 0.2092(5) 0.3583(2) 0.0433(7) Uani 1 1 d . . . . .
H5A H 0.485436 0.167459 0.371877 0.052 Uiso 1 1 calc R U . . .
H5B H 0.596410 0.099771 0.386183 0.052 Uiso 1 1 calc R U . . .
C6 C 0.7182(2) 0.5830(5) 0.28871(17) 0.0367(6) Uani 1 1 d . . . . .
H6 H 0.736326 0.476583 0.338101 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7723(2) 0.5232(5) 0.21533(17) 0.0355(6) Uani 1 1 d . . . . .
C8 C 0.8090(2) 0.3150(5) 0.20991(18) 0.0388(6) Uani 1 1 d . . . . .
H8 H 0.803689 0.209934 0.254115 0.047 Uiso 1 1 calc R U . . .
C9 C 0.8540(2) 0.2573(6) 0.1395(2) 0.0420(7) Uani 1 1 d . . . . .
H9 H 0.879274 0.113817 0.136065 0.050 Uiso 1 1 calc R U . . .
C10 C 0.8614(2) 0.4102(7) 0.0751(2) 0.0453(7) Uani 1 1 d . . . . .
H10 H 0.891824 0.371746 0.027314 0.054 Uiso 1 1 calc R U . . .
C11 C 0.8246(2) 0.6190(6) 0.0800(2) 0.0453(7) Uani 1 1 d . . . . .
H11 H 0.829341 0.723315 0.035399 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7805(2) 0.6770(5) 0.1506(2) 0.0408(6) Uani 1 1 d . . . . .
H12 H 0.756160 0.821165 0.154317 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5656(2) 0.3452(6) 0.11516(18) 0.0431(7) Uani 1 1 d . . . . .
H13A H 0.538042 0.202577 0.095118 0.065 Uiso 1 1 calc R U . . .
H13B H 0.629881 0.358550 0.100565 0.065 Uiso 1 1 calc R U . . .
H13C H 0.524362 0.462611 0.086039 0.065 Uiso 1 1 calc R U . . .
C14 C 0.6141(2) 0.4378(5) 0.48192(18) 0.0367(6) Uani 1 1 d . . . . .
C15 C 0.6427(2) 0.6602(6) 0.52117(19) 0.0442(7) Uani 1 1 d . . . . .
H15A H 0.665220 0.645221 0.584607 0.066 Uiso 1 1 calc R U . . .
H15B H 0.587099 0.758749 0.510311 0.066 Uiso 1 1 calc R U . . .
H15C H 0.694375 0.721052 0.494034 0.066 Uiso 1 1 calc R U . . .
N1 N 0.57557(18) 0.4250(4) 0.39597(15) 0.0363(5) Uani 1 1 d . . . . .
O1 O 0.74157(17) 0.7986(4) 0.32093(14) 0.0437(5) Uani 1 1 d . . . . .
O2 O 0.62698(16) 0.2710(4) 0.52766(13) 0.0432(5) Uani 1 1 d . . . . .
H1O H 0.788(4) 0.810(8) 0.366(4) 0.055(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.536(3) . ?
C1 N1 1.456(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.508(4) . ?
C2 C6 1.536(4) . ?
C3 C4 1.335(4) . ?
C3 C13 1.508(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.499(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 N1 1.461(4) . ?
C6 H6 1.0000 . ?
C6 C7 1.526(4) . ?
C6 O1 1.423(3) . ?
C7 C8 1.380(4) . ?
C7 C12 1.393(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.405(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(4) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.511(5) . ?
C14 N1 1.345(4) . ?
C14 O2 1.233(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O1 H1O 0.87(6) . ?

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
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
N1 C1 C2 109.7(2) . . ?
C1 C2 H2 108.0 . . ?
C3 C2 C1 108.4(2) . . ?
C3 C2 H2 108.0 . . ?
C3 C2 C6 114.2(2) . . ?
C6 C2 C1 110.0(2) . . ?
C6 C2 H2 108.0 . . ?
C2 C3 C13 118.6(3) . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 C13 122.0(3) . . ?
C3 C4 H4 117.6 . . ?
C3 C4 C5 124.9(3) . . ?
C5 C4 H4 117.6 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N1 C5 C4 112.8(2) . . ?
N1 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
C2 C6 H6 108.7 . . ?
C7 C6 C2 112.1(2) . . ?
C7 C6 H6 108.7 . . ?
O1 C6 C2 107.2(2) . . ?
O1 C6 H6 108.7 . . ?
O1 C6 C7 111.4(2) . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 C12 119.6(3) . . ?
C12 C7 C6 119.6(3) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.0(3) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 118.7(3) . . ?
O2 C14 C15 120.6(2) . . ?
O2 C14 N1 120.7(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 N1 C5 116.5(2) . . ?
C14 N1 C1 125.1(3) . . ?
C14 N1 C5 118.4(3) . . ?
C6 O1 H1O 117(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1O O2 0.87(6) 1.87(6) 2.719(3) 166(5) 4_656 yes

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
C1 C2 C3 C4 -29.6(4) . . . . ?
C1 C2 C3 C13 147.3(3) . . . . ?
C1 C2 C6 C7 173.8(2) . . . . ?
C1 C2 C6 O1 -63.7(3) . . . . ?
C2 C1 N1 C5 -56.1(3) . . . . ?
C2 C1 N1 C14 124.0(3) . . . . ?
C2 C3 C4 C5 -3.5(5) . . . . ?
C2 C6 C7 C8 -99.3(3) . . . . ?
C2 C6 C7 C12 77.4(3) . . . . ?
C3 C2 C6 C7 51.7(3) . . . . ?
C3 C2 C6 O1 174.2(2) . . . . ?
C3 C4 C5 N1 8.9(5) . . . . ?
C4 C5 N1 C1 22.4(4) . . . . ?
C4 C5 N1 C14 -157.7(3) . . . . ?
C6 C2 C3 C4 93.4(3) . . . . ?
C6 C2 C3 C13 -89.7(3) . . . . ?
C6 C7 C8 C9 176.4(3) . . . . ?
C6 C7 C12 C11 -175.9(3) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C8 C7 C12 C11 0.8(4) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C10 C11 C12 C7 -0.9(5) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
C13 C3 C4 C5 179.6(3) . . . . ?
C15 C14 N1 C1 -0.6(4) . . . . ?
C15 C14 N1 C5 179.6(3) . . . . ?
N1 C1 C2 C3 57.8(3) . . . . ?
N1 C1 C2 C6 -67.7(3) . . . . ?
O1 C6 C7 C8 140.6(3) . . . . ?
O1 C6 C7 C12 -42.7(4) . . . . ?
O2 C14 N1 C1 -179.7(3) . . . . ?
O2 C14 N1 C5 0.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FAI-FH-44-hex2
_database_code_depnum_ccdc_archive 'CCDC 2300397'
loop_
_audit_author_name
_audit_author_address
'Frank Hoffmann'
;Universitaet Hamburg
Germany
;
_audit_update_record             
;
2023-10-10 deposited with the CCDC.	2024-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.5688(5)
_cell_length_b                   12.8423(5)
_cell_length_c                   13.3857(5)
_cell_angle_alpha                100.810(3)
_cell_angle_beta                 95.593(4)
_cell_angle_gamma                92.022(4)
_cell_volume                     1437.81(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    99.97(13)
_cell_measurement_reflns_used    15096
_cell_measurement_theta_min      3.3450
_cell_measurement_theta_max      76.4690

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    5.418
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      99.97(13)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28557
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.380
_diffrn_reflns_theta_max         76.884
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5969
_reflns_number_gt                5489
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0785P)²+2.1336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5969
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         1.917
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.086

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FH39_auto
_database_code_depnum_ccdc_archive 'CCDC 2300399'
loop_
_audit_author_name
_audit_author_address
'Frank Hoffmann'
;Universitaet Hamburg
Germany
;
_audit_update_record             
;
2023-10-10 deposited with the CCDC.	2024-02-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H38 Co N O P'
_chemical_formula_sum            'C24 H38 Co N O P'
_chemical_formula_weight         446.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H38CoNOP
_chemical_oxdiff_usercomment     'Hoeg/JvW, 26.01.2023, Cu, 100K'
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'
Co Co -2.3653 3.6143 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.3080(5)
_cell_length_b                   9.2019(2)
_cell_length_c                   22.7534(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.001(2)
_cell_angle_gamma                90
_cell_volume                     4652.95(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    34520
_cell_measurement_temperature    99.94(17)
_cell_measurement_theta_max      73.0740
_cell_measurement_theta_min      2.8980
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.292
_exptl_absorpt_coefficient_mu    6.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58866
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            92564
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.853
_diffrn_reflns_theta_min         2.660
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.94(17)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4127
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -18.00   1.00   27.50    --  -42.33 -38.00 -90.00   99
  2  ω   -117.00 -18.00   1.00   27.50    --  -42.33 -38.00  90.00   99
  3  ω   -114.00 -14.00   1.00   27.50    --  -42.33 -57.00-150.00  100
  4  ω    -22.00  32.00   1.00   27.50    --  -42.33  38.00 -90.00   54
  5  ω   -114.00 -14.00   1.00   27.50    --  -42.33 -57.00 -90.00  100
  6  ω    -22.00  32.00   1.00   27.50    --  -42.33  38.00  90.00   54
  7  ω   -114.00 -14.00   1.00   27.50    --  -42.33 -57.00   0.00  100
  8  ω    -87.00  -6.00   1.00   27.50    --  -42.33 125.00 120.00   81
  9  ω   -114.00 -14.00   1.00   27.50    --  -42.33 -57.00  60.00  100
 10  ω    -44.00  31.00   1.00   27.50    --  -42.33  57.00   0.00   75
 11  ω   -114.00 -14.00   1.00   27.50    --  -42.33 -57.00 150.00  100
 12  ω      9.00  42.00   1.00   27.50    --   42.33  80.00 -76.66   33
 13  ω      9.00  42.00   1.00   27.50    --   42.33  80.00  64.03   33
 14  ω      9.00  42.00   1.00   27.50    --   42.33  79.00-165.81   33
 15  ω     10.00  42.00   1.00   27.50    --   42.33  78.00  11.76   32
 16  ω     27.00  98.00   1.00   27.50    --   42.33-125.00  30.00   71
 17  ω      9.00  42.00   1.00   27.50    --   42.33  79.00 147.39   33
 18  ω     26.00 108.00   1.00  110.00    --  104.98-104.00 -42.06   82
 19  ω     76.00 177.00   1.00  110.00    --  104.98  60.00 139.19  101
 20  ω     77.00 177.00   1.00  110.00    --  104.98  56.00 -69.77  100
 21  ω     76.00 177.00   1.00  110.00    --  104.98  61.00 -60.00  101
 22  ω     28.00 109.00   1.00  110.00    --  104.98-110.00  64.85   81
 23  ω     32.00 112.00   1.00  110.00    --  104.98-125.00 150.00   80
 24  ω     76.00 177.00   1.00  110.00    --  104.98  61.00-180.00  101
 25  ω     76.00 177.00   1.00  110.00    --  104.98  61.00 120.00  101
 26  ω     32.00  72.00   1.00  110.00    --  104.98 -45.00  30.00   40
 27  ω     76.00 177.00   1.00  110.00    --  104.98  61.00 150.00  101
 28  ω     75.00 178.00   1.00  110.00    --  104.98  64.00-145.50  103
 29  ω     77.00 177.00   1.00  110.00    --  104.98  57.00  55.47  100
 30  ω     79.00 106.00   1.00  110.00    --  104.98  45.00-180.00   27
 31  ω     32.00 112.00   1.00  110.00    --  104.98-125.00 -60.00   80
 32  ω     75.00 142.00   1.00  110.00    --  104.98  68.00-172.59   67
 33  ω     76.00 105.00   1.00  110.00    --  104.98  61.00  60.00   29
 34  ω     76.00 108.00   1.00  110.00    --  104.98  61.00-150.00   32
 35  ω     76.00 122.00   1.00  110.00    --  104.98  61.00   0.00   46
 36  ω     33.00  93.00   1.00  110.00    --  104.98 -61.00 150.00   60
 37  ω     74.00 100.00   1.00  110.00    --  104.98  70.00-119.90   26
 38  ω    108.00 140.00   1.00  110.00    --  104.98  61.00  60.00   32
 39  ω     77.00 176.00   1.00  110.00    --  104.98  58.00-121.16   99
 40  ω     80.00 178.00   1.00  110.00    --  104.98  45.00 -30.00   98
 41  ω     76.00 102.00   1.00  110.00    --  104.98  61.00  30.00   26
 42  ω     79.00 106.00   1.00  110.00    --  104.98  45.00 120.00   27
 43  ω     23.00 107.00   1.00  110.00    --  104.98 -94.00 150.00   84
 44  ω     77.00 103.00   1.00  110.00    --  104.98  56.00 -10.20   26
 45  ω     79.00 178.00   1.00  110.00    --  104.98  45.00  90.00   99
 46  ω     33.00  93.00   1.00  110.00    --  104.98 -61.00 -60.00   60
 47  ω     76.00 102.00   1.00  110.00    --  104.98  61.00 -30.00   26
 48  ω     74.00 178.00   1.00  110.00    --  104.98  70.00   1.97  104
 49  ω     75.00 105.00   1.00  110.00    --  104.98  64.00 -96.15   30
 50  ω     74.00 100.00   1.00  110.00    --  104.98  69.00  77.80   26
;
_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      0.0211879000
_diffrn_orient_matrix_UB_12      0.0236829000
_diffrn_orient_matrix_UB_13      -0.0619425000
_diffrn_orient_matrix_UB_21      0.0198772000
_diffrn_orient_matrix_UB_22      -0.1600503000
_diffrn_orient_matrix_UB_23      -0.0017919000
_diffrn_orient_matrix_UB_31      -0.0629529000
_diffrn_orient_matrix_UB_32      -0.0426300000
_diffrn_orient_matrix_UB_33      -0.0279878000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7934
_reflns_number_total             9286
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         9286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0943P)²+2.9998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1634
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C6(H6A,H6B)
1.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C28(H28), C2(H2), C4(H4), C3(H3)
1.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C21(H21A,H21B,H21C), C44(H44A,H44B,H44C), C48(H48A,H48B,
 H48C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C20(H20A,H20B,H20C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C32(H32A,H32B,H32C), C8(H8A,H8B,H8C), C34(H34A,H34B,H34C),
  C14(H14A,H14B,H14C), C33(H33A,H33B,H33C), C13(H13A,H13B,H13C), C9(H9A,H9B,
 H9C), C36(H36A,H36B,H36C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Co2 Co 0.53585(2) 0.52861(5) 0.18677(2) 0.02360(14) Uani 1 1 d . . . . .
Co1 Co 0.68630(2) 0.70759(5) 0.53761(2) 0.02593(14) Uani 1 1 d . . . . .
P2 P 0.49091(4) 0.74441(8) 0.19131(3) 0.02618(18) Uani 1 1 d . . . . .
P1 P 0.69235(4) 0.49449(8) 0.49176(3) 0.03029(19) Uani 1 1 d . . . . .
O2 O 0.67292(10) 0.4960(2) 0.16174(11) 0.0345(5) Uani 1 1 d . . . . .
O1 O 0.65418(12) 0.7218(3) 0.67134(11) 0.0415(6) Uani 1 1 d . . . . .
N2 N 0.61026(11) 0.6396(3) 0.21135(11) 0.0258(5) Uani 1 1 d . . . . .
N1 N 0.70963(12) 0.5918(3) 0.60963(11) 0.0286(5) Uani 1 1 d . . . . .
C39 C 0.55037(14) 0.3399(3) 0.13415(13) 0.0260(6) Uani 1 1 d . . . . .
C40 C 0.48917(14) 0.3772(3) 0.12797(14) 0.0275(6) Uani 1 1 d . . . . .
C43 C 0.56671(14) 0.3127(3) 0.19566(14) 0.0275(6) Uani 1 1 d . . . . .
C42 C 0.51449(14) 0.3266(3) 0.22678(13) 0.0264(6) Uani 1 1 d . . . . .
C15 C 0.62920(15) 0.8584(3) 0.48878(14) 0.0307(7) Uani 1 1 d . . . . .
C17 C 0.72702(14) 0.9146(3) 0.52350(14) 0.0270(6) Uani 1 1 d . . . . .
C19 C 0.62909(15) 0.8909(3) 0.54928(14) 0.0296(6) Uani 1 1 d . . . . .
C18 C 0.69020(14) 0.9219(3) 0.57129(14) 0.0274(6) Uani 1 1 d . . . . .
C25 C 0.66746(14) 0.5950(3) 0.19803(14) 0.0287(6) Uani 1 1 d . . . . .
C16 C 0.68989(16) 0.8743(3) 0.47225(14) 0.0301(7) Uani 1 1 d . . . . .
C41 C 0.46619(14) 0.3674(3) 0.18518(14) 0.0275(6) Uani 1 1 d . . . . .
C26 C 0.71865(15) 0.6683(3) 0.22692(14) 0.0299(7) Uani 1 1 d . . . . .
H26 H 0.757667 0.629680 0.223392 0.036 Uiso 1 1 calc R U . . .
C29 C 0.60625(14) 0.7676(3) 0.24196(13) 0.0269(6) Uani 1 1 d . . . . .
C1 C 0.69428(15) 0.6295(3) 0.66582(14) 0.0297(7) Uani 1 1 d . . . . .
C27 C 0.71311(15) 0.7908(3) 0.25904(15) 0.0321(7) Uani 1 1 d . . . . .
H27 H 0.747662 0.839029 0.276966 0.038 Uiso 1 1 calc R U . . .
C28 C 0.65510(15) 0.8448(3) 0.26524(14) 0.0311(7) Uani 1 1 d . . . . .
H28 H 0.649849 0.933803 0.285323 0.037 Uiso 1 1 calc R U . . .
C30 C 0.54408(15) 0.8246(4) 0.24785(15) 0.0323(7) Uani 1 1 d . . . . .
H30A H 0.543881 0.931713 0.243594 0.039 Uiso 1 1 calc R U . . .
H30B H 0.531747 0.800673 0.287464 0.039 Uiso 1 1 calc R U . . .
C2 C 0.72443(15) 0.5568(4) 0.71582(14) 0.0315(7) Uani 1 1 d . . . . .
H2 H 0.719670 0.592610 0.754304 0.038 Uiso 1 1 calc R U . . .
C45 C 0.45055(16) 0.3962(4) 0.07118(15) 0.0352(7) Uani 1 1 d . . . . .
H45A H 0.419736 0.469942 0.076361 0.053 Uiso 1 1 calc R U . . .
H45B H 0.431071 0.303716 0.059862 0.053 Uiso 1 1 calc R U . . .
H45C H 0.475590 0.427481 0.040195 0.053 Uiso 1 1 calc R U . . .
C5 C 0.74321(16) 0.4667(3) 0.60492(15) 0.0320(7) Uani 1 1 d . . . . .
C4 C 0.76730(16) 0.3889(4) 0.65236(16) 0.0367(7) Uani 1 1 d . . . . .
H4 H 0.789105 0.302050 0.646740 0.044 Uiso 1 1 calc R U . . .
C21 C 0.70547(19) 0.8874(4) 0.41025(15) 0.0394(8) Uani 1 1 d . . . . .
H21A H 0.749294 0.892303 0.409631 0.059 Uiso 1 1 calc R U . . .
H21B H 0.687286 0.975825 0.392586 0.059 Uiso 1 1 calc R U . . .
H21C H 0.690102 0.802515 0.387662 0.059 Uiso 1 1 calc R U . . .
C3 C 0.75949(15) 0.4387(4) 0.70958(16) 0.0347(7) Uani 1 1 d . . . . .
H3 H 0.778401 0.390459 0.743163 0.042 Uiso 1 1 calc R U . . .
C44 C 0.58906(16) 0.3222(4) 0.08450(15) 0.0353(7) Uani 1 1 d . . . . .
H44A H 0.578994 0.397340 0.054755 0.053 Uiso 1 1 calc R U . . .
H44B H 0.582211 0.225999 0.066667 0.053 Uiso 1 1 calc R U . . .
H44C H 0.631446 0.331502 0.099405 0.053 Uiso 1 1 calc R U . . .
C48 C 0.62505(16) 0.2533(4) 0.22252(17) 0.0366(8) Uani 1 1 d . . . . .
H48A H 0.654099 0.249836 0.192627 0.055 Uiso 1 1 calc R U . . .
H48B H 0.618758 0.154979 0.237394 0.055 Uiso 1 1 calc R U . . .
H48C H 0.640606 0.315954 0.255177 0.055 Uiso 1 1 calc R U . . .
C46 C 0.40119(15) 0.3585(4) 0.19445(17) 0.0366(7) Uani 1 1 d . . . . .
H46A H 0.396263 0.359990 0.236823 0.055 Uiso 1 1 calc R U . . .
H46B H 0.384415 0.268050 0.177240 0.055 Uiso 1 1 calc R U . . .
H46C H 0.380001 0.441599 0.175389 0.055 Uiso 1 1 calc R U . . .
C31 C 0.49690(17) 0.8578(3) 0.12284(15) 0.0354(7) Uani 1 1 d . . . . .
C35 C 0.41789(16) 0.7775(4) 0.22423(17) 0.0372(8) Uani 1 1 d . . . . .
C47 C 0.51073(18) 0.2959(4) 0.29118(15) 0.0391(8) Uani 1 1 d . . . . .
H47A H 0.543496 0.346336 0.314351 0.059 Uiso 1 1 calc R U . . .
H47B H 0.514265 0.191038 0.298168 0.059 Uiso 1 1 calc R U . . .
H47C H 0.471991 0.330263 0.303028 0.059 Uiso 1 1 calc R U . . .
C22 C 0.79250(16) 0.9485(4) 0.52651(17) 0.0378(8) Uani 1 1 d . . . . .
H22A H 0.814046 0.888828 0.557154 0.057 Uiso 1 1 calc R U . . .
H22B H 0.798767 1.051558 0.536023 0.057 Uiso 1 1 calc R U . . .
H22C H 0.807777 0.927449 0.488314 0.057 Uiso 1 1 calc R U . . .
C23 C 0.71148(18) 0.9790(4) 0.63065(15) 0.0385(8) Uani 1 1 d . . . . .
H23A H 0.680816 0.960863 0.658104 0.058 Uiso 1 1 calc R U . . .
H23B H 0.718699 1.083726 0.628041 0.058 Uiso 1 1 calc R U . . .
H23C H 0.748949 0.929903 0.644907 0.058 Uiso 1 1 calc R U . . .
C24 C 0.57499(16) 0.8999(4) 0.58317(17) 0.0402(8) Uani 1 1 d . . . . .
H24A H 0.544453 0.831116 0.566675 0.060 Uiso 1 1 calc R U . . .
H24B H 0.558657 0.998729 0.580517 0.060 Uiso 1 1 calc R U . . .
H24C H 0.586284 0.875633 0.624597 0.060 Uiso 1 1 calc R U . . .
C7 C 0.62217(18) 0.3800(4) 0.49566(17) 0.0402(8) Uani 1 1 d . . . . .
C20 C 0.57520(18) 0.8391(4) 0.44523(18) 0.0443(9) Uani 1 1 d . . . . .
H20A H 0.584847 0.770283 0.414548 0.066 Uiso 1 1 calc R U . . .
H20B H 0.564007 0.932930 0.427116 0.066 Uiso 1 1 calc R U . . .
H20C H 0.541533 0.801354 0.465612 0.066 Uiso 1 1 calc R U . . .
C6 C 0.74969(17) 0.4122(4) 0.54397(16) 0.0395(8) Uani 1 1 d . . . . .
H6A H 0.745317 0.305171 0.543077 0.047 Uiso 1 1 calc R U . . .
H6B H 0.790241 0.436685 0.532383 0.047 Uiso 1 1 calc R U . . .
C37 C 0.36474(17) 0.7475(4) 0.17846(19) 0.0448(9) Uani 1 1 d . . . . .
H37A H 0.360306 0.828423 0.150429 0.067 Uiso 1 1 calc R U . . .
H37B H 0.327805 0.737333 0.198466 0.067 Uiso 1 1 calc R U . . .
H37C H 0.372156 0.657478 0.157228 0.067 Uiso 1 1 calc R U . . .
C11 C 0.7276(2) 0.4611(4) 0.42031(16) 0.0422(9) Uani 1 1 d . . . . .
C38 C 0.41661(18) 0.6715(5) 0.27661(17) 0.0463(9) Uani 1 1 d . . . . .
H38A H 0.424268 0.572496 0.263287 0.069 Uiso 1 1 calc R U . . .
H38B H 0.377030 0.675498 0.292159 0.069 Uiso 1 1 calc R U . . .
H38C H 0.447707 0.699208 0.307678 0.069 Uiso 1 1 calc R U . . .
C32 C 0.56363(19) 0.8713(4) 0.11177(17) 0.0457(9) Uani 1 1 d . . . . .
H32A H 0.585087 0.925070 0.144319 0.069 Uiso 1 1 calc R U . . .
H32B H 0.567194 0.923380 0.074666 0.069 Uiso 1 1 calc R U . . .
H32C H 0.581173 0.774112 0.109271 0.069 Uiso 1 1 calc R U . . .
C8 C 0.56994(19) 0.4586(4) 0.46136(19) 0.0483(9) Uani 1 1 d . . . . .
H8A H 0.564169 0.553876 0.479288 0.072 Uiso 1 1 calc R U . . .
H8B H 0.533145 0.400882 0.462480 0.072 Uiso 1 1 calc R U . . .
H8C H 0.578994 0.471576 0.420311 0.072 Uiso 1 1 calc R U . . .
C34 C 0.4648(2) 0.7780(4) 0.07002(17) 0.0485(10) Uani 1 1 d . . . . .
H34A H 0.483847 0.683253 0.065392 0.073 Uiso 1 1 calc R U . . .
H34B H 0.467633 0.835807 0.034178 0.073 Uiso 1 1 calc R U . . .
H34C H 0.422369 0.764050 0.076681 0.073 Uiso 1 1 calc R U . . .
C14 C 0.7811(2) 0.5665(4) 0.42026(18) 0.0474(9) Uani 1 1 d . . . . .
H14A H 0.797656 0.563047 0.381777 0.071 Uiso 1 1 calc R U . . .
H14B H 0.812249 0.538115 0.451157 0.071 Uiso 1 1 calc R U . . .
H14C H 0.767479 0.665483 0.427798 0.071 Uiso 1 1 calc R U . . .
C33 C 0.4711(2) 1.0112(4) 0.12539(19) 0.0483(10) Uani 1 1 d . . . . .
H33A H 0.427566 1.005762 0.128043 0.072 Uiso 1 1 calc R U . . .
H33B H 0.479260 1.064525 0.089649 0.072 Uiso 1 1 calc R U . . .
H33C H 0.489992 1.061884 0.160106 0.072 Uiso 1 1 calc R U . . .
C13 C 0.6827(2) 0.4905(5) 0.36749(17) 0.0547(11) Uani 1 1 d . . . . .
H13A H 0.660422 0.579845 0.374264 0.082 Uiso 1 1 calc R U . . .
H13B H 0.654548 0.408930 0.362092 0.082 Uiso 1 1 calc R U . . .
H13C H 0.704295 0.501760 0.332041 0.082 Uiso 1 1 calc R U . . .
C9 C 0.6086(2) 0.3676(5) 0.55978(18) 0.0489(9) Uani 1 1 d . . . . .
H9A H 0.641351 0.315273 0.582148 0.073 Uiso 1 1 calc R U . . .
H9B H 0.570786 0.314528 0.562091 0.073 Uiso 1 1 calc R U . . .
H9C H 0.604877 0.465091 0.576431 0.073 Uiso 1 1 calc R U . . .
C36 C 0.41192(18) 0.9320(4) 0.2487(2) 0.0500(10) Uani 1 1 d . . . . .
H36A H 0.445989 0.952223 0.277699 0.075 Uiso 1 1 calc R U . . .
H36B H 0.374269 0.939894 0.267678 0.075 Uiso 1 1 calc R U . . .
H36C H 0.411685 1.002270 0.216333 0.075 Uiso 1 1 calc R U . . .
C10 C 0.6265(2) 0.2253(4) 0.4701(2) 0.0516(10) Uani 1 1 d . . . . .
H10A H 0.629306 0.231255 0.427426 0.077 Uiso 1 1 calc R U . . .
H10B H 0.590607 0.169722 0.477961 0.077 Uiso 1 1 calc R U . . .
H10C H 0.662405 0.176777 0.488705 0.077 Uiso 1 1 calc R U . . .
C12 C 0.7543(2) 0.3070(4) 0.4156(2) 0.0579(12) Uani 1 1 d . . . . .
H12A H 0.775582 0.300340 0.379739 0.087 Uiso 1 1 calc R U . . .
H12B H 0.721836 0.235070 0.413805 0.087 Uiso 1 1 calc R U . . .
H12C H 0.782568 0.287949 0.450158 0.087 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Co2 P2 2.2310(9) . ?
Co2 N2 1.987(3) . ?
Co2 C39 2.149(3) . ?
Co2 C40 2.138(3) . ?
Co2 C43 2.107(3) . ?
Co2 C42 2.141(3) . ?
Co2 C41 2.147(3) . ?
Co1 P1 2.2308(9) . ?
Co1 N1 1.986(3) . ?
Co1 C15 2.130(3) . ?
Co1 C17 2.146(3) . ?
Co1 C19 2.145(3) . ?
Co1 C18 2.115(3) . ?
Co1 C16 2.143(3) . ?
P2 C30 1.828(3) . ?
P2 C31 1.889(4) . ?
P2 C35 1.876(4) . ?
P1 C7 1.896(4) . ?
P1 C6 1.832(4) . ?
P1 C11 1.891(4) . ?
O2 C25 1.243(4) . ?
O1 C1 1.248(4) . ?
N2 C25 1.399(4) . ?
N2 C29 1.375(4) . ?
N1 C1 1.396(4) . ?
N1 C5 1.382(4) . ?
C39 C40 1.403(4) . ?
C39 C43 1.437(4) . ?
C39 C44 1.489(4) . ?
C40 C41 1.443(5) . ?
C40 C45 1.500(5) . ?
C43 C42 1.421(5) . ?
C43 C48 1.493(5) . ?
C42 C41 1.421(4) . ?
C42 C47 1.502(4) . ?
C15 C19 1.409(5) . ?
C15 C16 1.444(5) . ?
C15 C20 1.502(5) . ?
C17 C18 1.420(4) . ?
C17 C16 1.419(4) . ?
C17 C22 1.490(5) . ?
C19 C18 1.439(5) . ?
C19 C24 1.490(5) . ?
C18 C23 1.488(4) . ?
C25 C26 1.435(5) . ?
C16 C21 1.487(5) . ?
C41 C46 1.486(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.355(5) . ?
C29 C28 1.368(4) . ?
C29 C30 1.500(5) . ?
C1 C2 1.435(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.405(5) . ?
C28 H28 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.354(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C5 C4 1.366(5) . ?
C5 C6 1.493(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.405(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 H3 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C31 C32 1.536(5) . ?
C31 C34 1.532(5) . ?
C31 C33 1.527(5) . ?
C35 C37 1.533(5) . ?
C35 C38 1.542(6) . ?
C35 C36 1.537(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C7 C8 1.527(6) . ?
C7 C9 1.520(6) . ?
C7 C10 1.544(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C11 C14 1.539(6) . ?
C11 C13 1.519(6) . ?
C11 C12 1.546(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
N2 Co2 P2 84.09(8) . . ?
N2 Co2 C39 114.16(11) . . ?
N2 Co2 C40 149.34(12) . . ?
N2 Co2 C43 101.53(11) . . ?
N2 Co2 C42 122.53(11) . . ?
N2 Co2 C41 161.02(11) . . ?
C39 Co2 P2 146.61(9) . . ?
C40 Co2 P2 114.37(9) . . ?
C40 Co2 C39 38.20(12) . . ?
C40 Co2 C42 65.57(12) . . ?
C40 Co2 C41 39.36(12) . . ?
C43 Co2 P2 168.35(9) . . ?
C43 Co2 C39 39.45(12) . . ?
C43 Co2 C40 65.35(12) . . ?
C43 Co2 C42 39.06(12) . . ?
C43 Co2 C41 65.15(12) . . ?
C42 Co2 P2 129.44(9) . . ?
C42 Co2 C39 65.52(12) . . ?
C42 Co2 C41 38.71(12) . . ?
C41 Co2 P2 106.76(9) . . ?
C41 Co2 C39 64.94(12) . . ?
N1 Co1 P1 83.80(8) . . ?
N1 Co1 C15 151.88(12) . . ?
N1 Co1 C17 121.05(11) . . ?
N1 Co1 C19 115.83(12) . . ?
N1 Co1 C18 101.65(11) . . ?
N1 Co1 C16 159.05(12) . . ?
C15 Co1 P1 112.74(9) . . ?
C15 Co1 C17 65.51(12) . . ?
C15 Co1 C19 38.47(12) . . ?
C15 Co1 C16 39.50(13) . . ?
C17 Co1 P1 131.79(9) . . ?
C19 Co1 P1 144.07(10) . . ?
C19 Co1 C17 65.48(12) . . ?
C18 Co1 P1 170.73(9) . . ?
C18 Co1 C15 65.50(12) . . ?
C18 Co1 C17 38.93(12) . . ?
C18 Co1 C19 39.49(12) . . ?
C18 Co1 C16 65.23(12) . . ?
C16 Co1 P1 107.30(9) . . ?
C16 Co1 C17 38.65(12) . . ?
C16 Co1 C19 65.27(12) . . ?
C30 P2 Co2 97.21(11) . . ?
C30 P2 C31 105.61(16) . . ?
C30 P2 C35 100.73(15) . . ?
C31 P2 Co2 112.90(11) . . ?
C35 P2 Co2 124.91(12) . . ?
C35 P2 C31 111.46(17) . . ?
C7 P1 Co1 112.51(12) . . ?
C6 P1 Co1 97.31(11) . . ?
C6 P1 C7 105.83(17) . . ?
C6 P1 C11 99.88(18) . . ?
C11 P1 Co1 126.27(11) . . ?
C11 P1 C7 110.88(17) . . ?
C25 N2 Co2 122.9(2) . . ?
C29 N2 Co2 119.5(2) . . ?
C29 N2 C25 117.5(3) . . ?
C1 N1 Co1 123.7(2) . . ?
C5 N1 Co1 119.2(2) . . ?
C5 N1 C1 117.1(3) . . ?
C40 C39 Co2 70.47(17) . . ?
C40 C39 C43 107.6(3) . . ?
C40 C39 C44 125.0(3) . . ?
C43 C39 Co2 68.67(16) . . ?
C43 C39 C44 127.2(3) . . ?
C44 C39 Co2 129.5(2) . . ?
C39 C40 Co2 71.34(17) . . ?
C39 C40 C41 108.3(3) . . ?
C39 C40 C45 126.6(3) . . ?
C41 C40 Co2 70.64(17) . . ?
C41 C40 C45 124.2(3) . . ?
C45 C40 Co2 132.5(2) . . ?
C39 C43 Co2 71.87(17) . . ?
C39 C43 C48 126.9(3) . . ?
C42 C43 Co2 71.78(17) . . ?
C42 C43 C39 108.7(3) . . ?
C42 C43 C48 123.5(3) . . ?
C48 C43 Co2 130.6(2) . . ?
C43 C42 Co2 69.16(16) . . ?
C43 C42 C41 107.4(3) . . ?
C43 C42 C47 126.0(3) . . ?
C41 C42 Co2 70.84(17) . . ?
C41 C42 C47 126.6(3) . . ?
C47 C42 Co2 127.7(2) . . ?
C19 C15 Co1 71.36(18) . . ?
C19 C15 C16 108.3(3) . . ?
C19 C15 C20 126.9(3) . . ?
C16 C15 Co1 70.75(18) . . ?
C16 C15 C20 123.8(3) . . ?
C20 C15 Co1 132.5(2) . . ?
C18 C17 Co1 69.33(17) . . ?
C18 C17 C22 125.8(3) . . ?
C16 C17 Co1 70.56(17) . . ?
C16 C17 C18 107.8(3) . . ?
C16 C17 C22 126.3(3) . . ?
C22 C17 Co1 127.2(2) . . ?
C15 C19 Co1 70.17(18) . . ?
C15 C19 C18 107.4(3) . . ?
C15 C19 C24 126.0(3) . . ?
C18 C19 Co1 69.11(17) . . ?
C18 C19 C24 126.4(3) . . ?
C24 C19 Co1 128.7(2) . . ?
C17 C18 Co1 71.74(17) . . ?
C17 C18 C19 108.5(3) . . ?
C17 C18 C23 123.5(3) . . ?
C19 C18 Co1 71.40(17) . . ?
C19 C18 C23 127.1(3) . . ?
C23 C18 Co1 131.1(2) . . ?
O2 C25 N2 120.2(3) . . ?
O2 C25 C26 121.9(3) . . ?
N2 C25 C26 117.9(3) . . ?
C15 C16 Co1 69.75(17) . . ?
C15 C16 C21 123.9(3) . . ?
C17 C16 Co1 70.79(17) . . ?
C17 C16 C15 107.8(3) . . ?
C17 C16 C21 126.2(3) . . ?
C21 C16 Co1 137.9(2) . . ?
C40 C41 Co2 70.00(17) . . ?
C40 C41 C46 124.0(3) . . ?
C42 C41 Co2 70.44(17) . . ?
C42 C41 C40 108.0(3) . . ?
C42 C41 C46 125.7(3) . . ?
C46 C41 Co2 138.6(2) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.1(3) . . ?
C27 C26 H26 118.9 . . ?
N2 C29 C30 116.5(3) . . ?
C28 C29 N2 123.8(3) . . ?
C28 C29 C30 119.7(3) . . ?
O1 C1 N1 119.8(3) . . ?
O1 C1 C2 121.9(3) . . ?
N1 C1 C2 118.3(3) . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.5(3) . . ?
C28 C27 H27 120.8 . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
P2 C30 H30A 109.6 . . ?
P2 C30 H30B 109.6 . . ?
C29 C30 P2 110.1(2) . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.1 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N1 C5 C6 116.6(3) . . ?
C4 C5 N1 123.6(3) . . ?
C4 C5 C6 119.6(3) . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C32 C31 P2 108.6(2) . . ?
C34 C31 P2 108.7(2) . . ?
C34 C31 C32 107.7(3) . . ?
C33 C31 P2 115.2(3) . . ?
C33 C31 C32 107.8(3) . . ?
C33 C31 C34 108.7(3) . . ?
C37 C35 P2 110.3(3) . . ?
C37 C35 C38 110.2(3) . . ?
C37 C35 C36 109.1(3) . . ?
C38 C35 P2 106.3(2) . . ?
C36 C35 P2 113.6(3) . . ?
C36 C35 C38 107.3(3) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 . . ?
C8 C7 P1 108.0(2) . . ?
C8 C7 C10 108.3(3) . . ?
C9 C7 P1 108.7(3) . . ?
C9 C7 C8 108.6(3) . . ?
C9 C7 C10 108.5(3) . . ?
C10 C7 P1 114.6(3) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C6 H6A 109.6 . . ?
P1 C6 H6B 109.6 . . ?
C5 C6 P1 110.2(2) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C14 C11 P1 106.2(2) . . ?
C14 C11 C12 105.9(4) . . ?
C13 C11 P1 110.9(3) . . ?
C13 C11 C14 110.1(3) . . ?
C13 C11 C12 109.9(3) . . ?
C12 C11 P1 113.6(3) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
Co2 P2 C30 C29 33.0(2) . . . . ?
Co2 P2 C31 C32 -54.6(3) . . . . ?
Co2 P2 C31 C34 62.2(3) . . . . ?
Co2 P2 C31 C33 -175.5(2) . . . . ?
Co2 P2 C35 C37 -85.1(3) . . . . ?
Co2 P2 C35 C38 34.4(3) . . . . ?
Co2 P2 C35 C36 152.2(2) . . . . ?
Co2 N2 C25 O2 12.0(4) . . . . ?
Co2 N2 C25 C26 -168.8(2) . . . . ?
Co2 N2 C29 C28 174.0(2) . . . . ?
Co2 N2 C29 C30 -7.8(4) . . . . ?
Co2 C39 C40 C41 -61.3(2) . . . . ?
Co2 C39 C40 C45 129.6(3) . . . . ?
Co2 C39 C43 C42 62.7(2) . . . . ?
Co2 C39 C43 C48 -127.6(3) . . . . ?
Co2 C40 C41 C42 -60.5(2) . . . . ?
Co2 C40 C41 C46 135.8(3) . . . . ?
Co2 C43 C42 C41 60.8(2) . . . . ?
Co2 C43 C42 C47 -122.2(3) . . . . ?
Co2 C42 C41 C40 60.2(2) . . . . ?
Co2 C42 C41 C46 -136.4(3) . . . . ?
Co1 P1 C7 C8 65.1(3) . . . . ?
Co1 P1 C7 C9 -52.6(3) . . . . ?
Co1 P1 C7 C10 -174.1(3) . . . . ?
Co1 P1 C6 C5 32.2(3) . . . . ?
Co1 P1 C11 C14 34.3(3) . . . . ?
Co1 P1 C11 C13 -85.4(3) . . . . ?
Co1 P1 C11 C12 150.2(3) . . . . ?
Co1 N1 C1 O1 15.3(4) . . . . ?
Co1 N1 C1 C2 -166.4(2) . . . . ?
Co1 N1 C5 C4 172.2(3) . . . . ?
Co1 N1 C5 C6 -11.3(4) . . . . ?
Co1 C15 C19 C18 59.3(2) . . . . ?
Co1 C15 C19 C24 -124.0(3) . . . . ?
Co1 C15 C16 C17 -60.9(2) . . . . ?
Co1 C15 C16 C21 134.8(3) . . . . ?
Co1 C17 C18 C19 -62.3(2) . . . . ?
Co1 C17 C18 C23 127.8(3) . . . . ?
Co1 C17 C16 C15 60.2(2) . . . . ?
Co1 C17 C16 C21 -136.0(3) . . . . ?
Co1 C19 C18 C17 62.5(2) . . . . ?
Co1 C19 C18 C23 -128.0(3) . . . . ?
O2 C25 C26 C27 169.2(3) . . . . ?
O1 C1 C2 C3 167.5(3) . . . . ?
N2 C25 C26 C27 -10.0(5) . . . . ?
N2 C29 C28 C27 -1.3(5) . . . . ?
N2 C29 C30 P2 -20.1(4) . . . . ?
N1 C1 C2 C3 -10.8(5) . . . . ?
N1 C5 C4 C3 -1.8(5) . . . . ?
N1 C5 C6 P1 -17.4(4) . . . . ?
C39 C40 C41 Co2 61.8(2) . . . . ?
C39 C40 C41 C42 1.3(3) . . . . ?
C39 C40 C41 C46 -162.4(3) . . . . ?
C39 C43 C42 Co2 -62.8(2) . . . . ?
C39 C43 C42 C41 -2.0(3) . . . . ?
C39 C43 C42 C47 175.0(3) . . . . ?
C40 C39 C43 Co2 -60.0(2) . . . . ?
C40 C39 C43 C42 2.8(3) . . . . ?
C40 C39 C43 C48 172.4(3) . . . . ?
C43 C39 C40 Co2 58.8(2) . . . . ?
C43 C39 C40 C41 -2.5(3) . . . . ?
C43 C39 C40 C45 -171.6(3) . . . . ?
C43 C42 C41 Co2 -59.8(2) . . . . ?
C43 C42 C41 C40 0.4(3) . . . . ?
C43 C42 C41 C46 163.8(3) . . . . ?
C15 C19 C18 Co1 -60.0(2) . . . . ?
C15 C19 C18 C17 2.6(3) . . . . ?
C15 C19 C18 C23 172.0(3) . . . . ?
C19 C15 C16 Co1 61.8(2) . . . . ?
C19 C15 C16 C17 0.9(3) . . . . ?
C19 C15 C16 C21 -163.4(3) . . . . ?
C18 C17 C16 Co1 -59.5(2) . . . . ?
C18 C17 C16 C15 0.7(3) . . . . ?
C18 C17 C16 C21 164.5(3) . . . . ?
C25 N2 C29 C28 -7.1(4) . . . . ?
C25 N2 C29 C30 171.1(3) . . . . ?
C25 C26 C27 C28 1.6(5) . . . . ?
C16 C15 C19 Co1 -61.4(2) . . . . ?
C16 C15 C19 C18 -2.1(3) . . . . ?
C16 C15 C19 C24 174.6(3) . . . . ?
C16 C17 C18 Co1 60.3(2) . . . . ?
C16 C17 C18 C19 -2.0(3) . . . . ?
C16 C17 C18 C23 -171.9(3) . . . . ?
C26 C27 C28 C29 4.1(5) . . . . ?
C29 N2 C25 O2 -166.9(3) . . . . ?
C29 N2 C25 C26 12.3(4) . . . . ?
C1 N1 C5 C4 -7.5(5) . . . . ?
C1 N1 C5 C6 169.0(3) . . . . ?
C1 C2 C3 C4 1.5(5) . . . . ?
C28 C29 C30 P2 158.3(3) . . . . ?
C30 P2 C31 C32 50.4(3) . . . . ?
C30 P2 C31 C34 167.3(3) . . . . ?
C30 P2 C31 C33 -70.5(3) . . . . ?
C30 P2 C35 C37 168.2(3) . . . . ?
C30 P2 C35 C38 -72.3(3) . . . . ?
C30 P2 C35 C36 45.4(3) . . . . ?
C30 C29 C28 C27 -179.5(3) . . . . ?
C45 C40 C41 Co2 -128.8(3) . . . . ?
C45 C40 C41 C42 170.7(3) . . . . ?
C45 C40 C41 C46 7.0(5) . . . . ?
C5 N1 C1 O1 -165.0(3) . . . . ?
C5 N1 C1 C2 13.3(4) . . . . ?
C5 C4 C3 C2 4.8(5) . . . . ?
C4 C5 C6 P1 159.3(3) . . . . ?
C44 C39 C40 Co2 -125.2(3) . . . . ?
C44 C39 C40 C41 173.5(3) . . . . ?
C44 C39 C40 C45 4.4(5) . . . . ?
C44 C39 C43 Co2 124.2(3) . . . . ?
C44 C39 C43 C42 -173.1(3) . . . . ?
C44 C39 C43 C48 -3.5(5) . . . . ?
C48 C43 C42 Co2 127.1(3) . . . . ?
C48 C43 C42 C41 -172.0(3) . . . . ?
C48 C43 C42 C47 5.0(5) . . . . ?
C31 P2 C30 C29 -83.3(3) . . . . ?
C31 P2 C35 C37 56.6(3) . . . . ?
C31 P2 C35 C38 176.0(2) . . . . ?
C31 P2 C35 C36 -66.2(3) . . . . ?
C35 P2 C30 C29 160.6(2) . . . . ?
C35 P2 C31 C32 158.9(2) . . . . ?
C35 P2 C31 C34 -84.2(3) . . . . ?
C35 P2 C31 C33 38.0(3) . . . . ?
C47 C42 C41 Co2 123.3(3) . . . . ?
C47 C42 C41 C40 -176.5(3) . . . . ?
C47 C42 C41 C46 -13.2(5) . . . . ?
C22 C17 C18 Co1 -121.7(3) . . . . ?
C22 C17 C18 C19 176.0(3) . . . . ?
C22 C17 C18 C23 6.1(5) . . . . ?
C22 C17 C16 Co1 122.5(3) . . . . ?
C22 C17 C16 C15 -177.3(3) . . . . ?
C22 C17 C16 C21 -13.5(5) . . . . ?
C24 C19 C18 Co1 123.4(3) . . . . ?
C24 C19 C18 C17 -174.1(3) . . . . ?
C24 C19 C18 C23 -4.7(5) . . . . ?
C7 P1 C6 C5 -83.8(3) . . . . ?
C7 P1 C11 C14 176.3(3) . . . . ?
C7 P1 C11 C13 56.6(3) . . . . ?
C7 P1 C11 C12 -67.8(4) . . . . ?
C20 C15 C19 Co1 129.7(3) . . . . ?
C20 C15 C19 C18 -171.0(3) . . . . ?
C20 C15 C19 C24 5.7(5) . . . . ?
C20 C15 C16 Co1 -128.9(3) . . . . ?
C20 C15 C16 C17 170.3(3) . . . . ?
C20 C15 C16 C21 6.0(5) . . . . ?
C6 P1 C7 C8 170.2(3) . . . . ?
C6 P1 C7 C9 52.5(3) . . . . ?
C6 P1 C7 C10 -69.0(3) . . . . ?
C6 P1 C11 C14 -72.5(3) . . . . ?
C6 P1 C11 C13 167.9(3) . . . . ?
C6 P1 C11 C12 43.5(4) . . . . ?
C6 C5 C4 C3 -178.2(3) . . . . ?
C11 P1 C7 C8 -82.4(3) . . . . ?
C11 P1 C7 C9 159.9(3) . . . . ?
C11 P1 C7 C10 38.4(3) . . . . ?
C11 P1 C6 C5 161.1(3) . . . . ?

_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 1.992
_oxdiff_exptl_absorpt_empirical_full_min 0.600
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FH34_auto
_database_code_depnum_ccdc_archive 'CCDC 2300398'
loop_
_audit_author_name
_audit_author_address
'Frank Hoffmann'
;Universitaet Hamburg
Germany
;
_audit_update_record             
;
2023-10-10 deposited with the CCDC.	2024-02-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H46BCoNO3P
_chemical_oxdiff_usercomment     'Hoeeg/JvW, 20.02.2023, Mo, 100K'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   16.4812(5)
_cell_length_b                   8.4448(2)
_cell_length_c                   28.0381(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.883(3)
_cell_angle_gamma                90
_cell_volume                     3788.36(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    57064
_cell_measurement_temperature    99.92(18)
_cell_measurement_theta_max      29.2640
_cell_measurement_theta_min      2.5010
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.818
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8971
_reflns_number_total             10251
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.893
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.100
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
