# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_BML354
_database_code_depnum_ccdc_archive 'CCDC 1906994'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            '[Co(Me3-TPADP)(N3)(OOC(CH3)3)](ClO4)'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H33 Cl Co N7 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         537.89
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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                   17.659(11)
_cell_length_b                   11.390(8)
_cell_length_c                   12.836(8)
_cell_angle_alpha                90
_cell_angle_beta                 115.338(16)
_cell_angle_gamma                90
_cell_volume                     2333.(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      3.1354
_cell_measurement_theta_max      28.2923
_cell_measurement_temperature    153.(2)

_exptl_crystal_description       CUBIC
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128

_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           
;
;

_diffrn_ambient_temperature      153.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Sealed tube'

_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '/f and /w scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            34155
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;

Refined as a 2-component perfect inversion twin.
;

_reflns_number_total             5785
_reflns_number_gt                5167
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1090
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_restrained_S_all      0.844
_refine_ls_number_reflns         5785
_refine_ls_number_parameters     304
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.4915P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.500000

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'
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'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.47213(3) 0.18381(4) 0.51413(3) 0.01157(14) Uani d . . . 1 . .
Cl Cl1 0.68814(7) 0.30800(8) 0.20114(9) 0.0209(2) Uani d . . . 1 . .
N N3 0.5223(2) 0.2615(3) 0.6567(3) 0.0132(6) Uani d . . . 1 . .
O O1 0.38848(19) 0.2973(2) 0.4560(3) 0.0184(6) Uani d . . . 1 . .
O O2 0.4096(2) 0.4073(3) 0.5237(3) 0.0257(7) Uani d . . . 1 . .
O O5 0.7145(3) 0.2255(4) 0.1388(4) 0.0400(9) Uani d . . . 1 . .
N N2 0.4099(2) 0.0969(3) 0.5897(3) 0.0174(7) Uani d . . . 1 . .
N N1 0.5562(2) 0.0493(3) 0.5681(3) 0.0154(6) Uani d . . . 1 . .
N N4 0.5585(2) 0.2710(3) 0.4805(3) 0.0147(6) Uani d . . . 1 . .
N N5 0.4162(2) 0.1084(3) 0.3646(3) 0.0188(7) Uani d . . . 1 . .
N N7 0.2984(3) 0.1940(4) 0.2159(4) 0.0351(11) Uani d . . . 1 . .
C C1 0.4917(3) 0.2430(3) 0.7344(3) 0.0158(7) Uani d . . . 1 . .
C C2 0.4119(3) 0.1733(4) 0.6856(4) 0.0206(8) Uani d . . . 1 . .
H H1 0.4083 0.124 0.7468 0.025 Uiso calc U . R 1 . .
H H2 0.3633 0.2272 0.6563 0.025 Uiso calc U . R 1 . .
C C3 0.3204(3) 0.0698(4) 0.5137(4) 0.0254(9) Uani d . . . 1 . .
H H4 0.2945 0.0326 0.5593 0.038 Uiso calc U . R 1 . .
H H3 0.3173 0.0162 0.4522 0.038 Uiso calc U . R 1 . .
H H5 0.2905 0.1426 0.4796 0.038 Uiso calc U . R 1 . .
C C4 0.4558(3) -0.0163(4) 0.6378(4) 0.0228(9) Uani d . . . 1 . .
H H7 0.4329 -0.0794 0.5796 0.027 Uiso calc U . R 1 . .
H H6 0.4479 -0.0395 0.7068 0.027 Uiso calc U . R 1 . .
C C5 0.5486(3) -0.0003(4) 0.6700(4) 0.0192(8) Uani d . . . 1 . .
H H8 0.5739 0.0538 0.7365 0.023 Uiso calc U . R 1 . .
H H24 0.578 -0.0767 0.6915 0.023 Uiso calc U . R 1 . .
C C6 0.5435(3) -0.0485(4) 0.4849(4) 0.0229(9) Uani d . . . 1 . .
H H11 0.5851 -0.1101 0.5223 0.034 Uiso calc U . R 1 . .
H H10 0.5501 -0.0186 0.4177 0.034 Uiso calc U . R 1 . .
H H9 0.4871 -0.081 0.4602 0.034 Uiso calc U . R 1 . .
C C7 0.6393(3) 0.1043(4) 0.5958(4) 0.0184(8) Uani d . . . 1 . .
H H23 0.6814 0.0433 0.6039 0.022 Uiso calc U . R 1 . .
H H22 0.6588 0.1489 0.6688 0.022 Uiso calc U . R 1 . .
C C8 0.6271(3) 0.1855(4) 0.4969(4) 0.0185(8) Uani d . . . 1 . .
H H20 0.6798 0.2283 0.5135 0.022 Uiso calc U . R 1 . .
H H21 0.6123 0.1393 0.4255 0.022 Uiso calc U . R 1 . .
C C9 0.5264(3) 0.3224(4) 0.3626(4) 0.0212(9) Uani d . . . 1 . .
H H14 0.5724 0.3611 0.3526 0.032 Uiso calc U . R 1 . .
H H13 0.4825 0.38 0.3524 0.032 Uiso calc U . R 1 . .
H H12 0.5031 0.2598 0.3052 0.032 Uiso calc U . R 1 . .
C C10 0.5924(3) 0.3691(4) 0.5670(3) 0.0175(8) Uani d . . . 1 . .
H H19 0.6524 0.3818 0.5859 0.021 Uiso calc U . R 1 . .
H H15 0.5618 0.4426 0.5334 0.021 Uiso calc U . R 1 . .
C C11 0.5832(3) 0.3400(4) 0.6744(4) 0.0153(7) Uani d . . . 1 . .
C C12 0.6239(3) 0.3944(4) 0.7804(4) 0.0201(8) Uani d . . . 1 . .
H H18 0.6686 0.4477 0.7946 0.024 Uiso calc U . R 1 . .
C C13 0.5977(3) 0.3690(4) 0.8649(4) 0.0217(8) Uani d . . . 1 . .
H H16 0.6267 0.4016 0.9397 0.026 Uiso calc U . R 1 . .
C C14 0.5291(3) 0.2956(4) 0.8410(4) 0.0192(8) Uani d . . . 1 . .
H H17 0.5085 0.2822 0.8973 0.023 Uiso calc U . R 1 . .
N N6 0.3557(2) 0.1543(3) 0.2905(3) 0.0195(7) Uani d . . . 1 . .
C C16 0.3459(3) 0.4916(4) 0.4610(4) 0.0232(9) Uani d . . . 1 . .
C C17 0.2604(3) 0.4468(5) 0.4448(5) 0.0327(11) Uani d . . . 1 . .
H H27 0.2464 0.3757 0.3973 0.049 Uiso calc U . R 1 . .
H H25 0.218 0.5072 0.4066 0.049 Uiso calc U . R 1 . .
H H26 0.2617 0.4286 0.5202 0.049 Uiso calc U . R 1 . .
C C18 0.3456(4) 0.5173(5) 0.3438(5) 0.0366(12) Uani d . . . 1 . .
H H28 0.4005 0.5477 0.3552 0.055 Uiso calc U . R 1 . .
H H29 0.3023 0.5758 0.3027 0.055 Uiso calc U . R 1 . .
H H30 0.3336 0.4448 0.2984 0.055 Uiso calc U . R 1 . .
C C19 0.3729(4) 0.5989(5) 0.5383(6) 0.0486(16) Uani d . . . 1 . .
H H33 0.3774 0.5785 0.6149 0.073 Uiso calc U . R 1 . .
H H32 0.3314 0.6615 0.5051 0.073 Uiso calc U . R 1 . .
H H31 0.4275 0.6259 0.545 0.073 Uiso calc U . R 1 . .
O O6 0.7401(4) 0.4083(4) 0.2257(7) 0.081(2) Uani d . . . 1 . .
O O4 0.6026(3) 0.3416(5) 0.1338(4) 0.0523(12) Uani d . . . 1 . .
O O3 0.6934(4) 0.2554(7) 0.3033(5) 0.080(2) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 . 1.862(3) ?
Co1 N3 . 1.878(3) ?
Co1 N5 . 1.943(4) ?
Co1 N2 . 2.011(4) ?
Co1 N4 . 2.015(4) ?
Co1 N1 . 2.037(3) ?
Cl1 O3 . 1.408(5) ?
Cl1 O6 . 1.413(4) ?
Cl1 O5 . 1.435(4) ?
Cl1 O4 . 1.435(4) ?
N3 C1 . 1.338(5) ?
N3 C11 . 1.341(6) ?
O1 O2 . 1.479(4) ?
O2 C16 . 1.436(5) ?
N2 C3 . 1.492(5) ?
N2 C2 . 1.495(5) ?
N2 C4 . 1.507(6) ?
N1 C5 . 1.483(5) ?
N1 C6 . 1.492(5) ?
N1 C7 . 1.493(5) ?
N4 C9 . 1.491(5) ?
N4 C8 . 1.498(5) ?
N4 C10 . 1.506(5) ?
N5 N6 . 1.205(5) ?
N7 N6 . 1.147(6) ?
C1 C14 . 1.376(6) ?
C1 C2 . 1.501(6) ?
C2 H1 . 0.99 ?
C2 H2 . 0.99 ?
C3 H4 . 0.98 ?
C3 H3 . 0.98 ?
C3 H5 . 0.98 ?
C4 C5 . 1.519(6) ?
C4 H7 . 0.99 ?
C4 H6 . 0.99 ?
C5 H8 . 0.99 ?
C5 H24 . 0.99 ?
C6 H11 . 0.98 ?
C6 H10 . 0.98 ?
C6 H9 . 0.98 ?
C7 C8 . 1.509(6) ?
C7 H23 . 0.99 ?
C7 H22 . 0.99 ?
C8 H20 . 0.99 ?
C8 H21 . 0.99 ?
C9 H14 . 0.98 ?
C9 H13 . 0.98 ?
C9 H12 . 0.98 ?
C10 C11 . 1.492(6) ?
C10 H19 . 0.99 ?
C10 H15 . 0.99 ?
C11 C12 . 1.384(6) ?
C12 C13 . 1.379(6) ?
C12 H18 . 0.95 ?
C13 C14 . 1.395(7) ?
C13 H16 . 0.95 ?
C14 H17 . 0.95 ?
C16 C19 . 1.517(7) ?
C16 C17 . 1.522(7) ?
C16 C18 . 1.530(7) ?
C17 H27 . 0.98 ?
C17 H25 . 0.98 ?
C17 H26 . 0.98 ?
C18 H28 . 0.98 ?
C18 H29 . 0.98 ?
C18 H30 . 0.98 ?
C19 H33 . 0.98 ?
C19 H32 . 0.98 ?
C19 H31 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Co1 N3 . . 91.47(14) ?
O1 Co1 N5 . . 86.03(14) ?
N3 Co1 N5 . . 177.48(15) ?
O1 Co1 N2 . . 91.79(15) ?
N3 Co1 N2 . . 83.61(15) ?
N5 Co1 N2 . . 96.16(16) ?
O1 Co1 N4 . . 96.62(15) ?
N3 Co1 N4 . . 83.80(14) ?
N5 Co1 N4 . . 96.77(15) ?
N2 Co1 N4 . . 165.02(14) ?
O1 Co1 N1 . . 174.91(14) ?
N3 Co1 N1 . . 92.98(14) ?
N5 Co1 N1 . . 89.51(14) ?
N2 Co1 N1 . . 86.26(15) ?
N4 Co1 N1 . . 86.31(15) ?
O3 Cl1 O6 . . 111.0(5) ?
O3 Cl1 O5 . . 109.4(4) ?
O6 Cl1 O5 . . 108.6(3) ?
O3 Cl1 O4 . . 107.9(3) ?
O6 Cl1 O4 . . 109.6(4) ?
O5 Cl1 O4 . . 110.4(3) ?
C1 N3 C11 . . 121.9(4) ?
C1 N3 Co1 . . 118.7(3) ?
C11 N3 Co1 . . 119.2(3) ?
O2 O1 Co1 . . 113.3(2) ?
C16 O2 O1 . . 107.3(3) ?
C3 N2 C2 . . 107.7(3) ?
C3 N2 C4 . . 108.9(3) ?
C2 N2 C4 . . 109.9(3) ?
C3 N2 Co1 . . 115.6(3) ?
C2 N2 Co1 . . 106.6(3) ?
C4 N2 Co1 . . 108.0(3) ?
C5 N1 C6 . . 107.7(3) ?
C5 N1 C7 . . 113.6(3) ?
C6 N1 C7 . . 108.3(3) ?
C5 N1 Co1 . . 105.0(2) ?
C6 N1 Co1 . . 117.0(3) ?
C7 N1 Co1 . . 105.3(2) ?
C9 N4 C8 . . 109.3(3) ?
C9 N4 C10 . . 108.5(3) ?
C8 N4 C10 . . 109.6(3) ?
C9 N4 Co1 . . 114.7(3) ?
C8 N4 Co1 . . 106.8(2) ?
C10 N4 Co1 . . 107.8(2) ?
N6 N5 Co1 . . 119.5(3) ?
N3 C1 C14 . . 119.9(4) ?
N3 C1 C2 . . 112.2(4) ?
C14 C1 C2 . . 127.6(4) ?
N2 C2 C1 . . 109.8(3) ?
N2 C2 H1 . . 109.7 ?
C1 C2 H1 . . 109.7 ?
N2 C2 H2 . . 109.7 ?
C1 C2 H2 . . 109.7 ?
H1 C2 H2 . . 108.2 ?
N2 C3 H4 . . 109.5 ?
N2 C3 H3 . . 109.5 ?
H4 C3 H3 . . 109.5 ?
N2 C3 H5 . . 109.5 ?
H4 C3 H5 . . 109.5 ?
H3 C3 H5 . . 109.5 ?
N2 C4 C5 . . 109.7(3) ?
N2 C4 H7 . . 109.7 ?
C5 C4 H7 . . 109.7 ?
N2 C4 H6 . . 109.7 ?
C5 C4 H6 . . 109.7 ?
H7 C4 H6 . . 108.2 ?
N1 C5 C4 . . 107.4(3) ?
N1 C5 H8 . . 110.2 ?
C4 C5 H8 . . 110.2 ?
N1 C5 H24 . . 110.2 ?
C4 C5 H24 . . 110.2 ?
H8 C5 H24 . . 108.5 ?
N1 C6 H11 . . 109.5 ?
N1 C6 H10 . . 109.5 ?
H11 C6 H10 . . 109.5 ?
N1 C6 H9 . . 109.5 ?
H11 C6 H9 . . 109.5 ?
H10 C6 H9 . . 109.5 ?
N1 C7 C8 . . 106.5(3) ?
N1 C7 H23 . . 110.4 ?
C8 C7 H23 . . 110.4 ?
N1 C7 H22 . . 110.4 ?
C8 C7 H22 . . 110.4 ?
H23 C7 H22 . . 108.6 ?
N4 C8 C7 . . 109.4(3) ?
N4 C8 H20 . . 109.8 ?
C7 C8 H20 . . 109.8 ?
N4 C8 H21 . . 109.8 ?
C7 C8 H21 . . 109.8 ?
H20 C8 H21 . . 108.2 ?
N4 C9 H14 . . 109.5 ?
N4 C9 H13 . . 109.5 ?
H14 C9 H13 . . 109.5 ?
N4 C9 H12 . . 109.5 ?
H14 C9 H12 . . 109.5 ?
H13 C9 H12 . . 109.5 ?
C11 C10 N4 . . 110.5(3) ?
C11 C10 H19 . . 109.6 ?
N4 C10 H19 . . 109.6 ?
C11 C10 H15 . . 109.6 ?
N4 C10 H15 . . 109.6 ?
H19 C10 H15 . . 108.1 ?
N3 C11 C12 . . 120.4(4) ?
N3 C11 C10 . . 112.9(4) ?
C12 C11 C10 . . 126.3(4) ?
C13 C12 C11 . . 118.1(4) ?
C13 C12 H18 . . 120.9 ?
C11 C12 H18 . . 120.9 ?
C12 C13 C14 . . 120.3(4) ?
C12 C13 H16 . . 119.8 ?
C14 C13 H16 . . 119.8 ?
C1 C14 C13 . . 118.8(4) ?
C1 C14 H17 . . 120.6 ?
C13 C14 H17 . . 120.6 ?
N7 N6 N5 . . 176.5(5) ?
O2 C16 C19 . . 102.7(4) ?
O2 C16 C17 . . 110.2(4) ?
C19 C16 C17 . . 112.1(5) ?
O2 C16 C18 . . 110.6(4) ?
C19 C16 C18 . . 110.9(5) ?
C17 C16 C18 . . 110.1(4) ?
C16 C17 H27 . . 109.5 ?
C16 C17 H25 . . 109.5 ?
H27 C17 H25 . . 109.5 ?
C16 C17 H26 . . 109.5 ?
H27 C17 H26 . . 109.5 ?
H25 C17 H26 . . 109.5 ?
C16 C18 H28 . . 109.5 ?
C16 C18 H29 . . 109.5 ?
H28 C18 H29 . . 109.5 ?
C16 C18 H30 . . 109.5 ?
H28 C18 H30 . . 109.5 ?
H29 C18 H30 . . 109.5 ?
C16 C19 H33 . . 109.5 ?
C16 C19 H32 . . 109.5 ?
H33 C19 H32 . . 109.5 ?
C16 C19 H31 . . 109.5 ?
H33 C19 H31 . . 109.5 ?
H32 C19 H31 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 Co1 N3 C1 . . . . 82.9(3) ?
N2 Co1 N3 C1 . . . . -8.7(3) ?
N4 Co1 N3 C1 . . . . 179.4(3) ?
N1 Co1 N3 C1 . . . . -94.6(3) ?
O1 Co1 N3 C11 . . . . -92.2(3) ?
N2 Co1 N3 C11 . . . . 176.2(3) ?
N4 Co1 N3 C11 . . . . 4.3(3) ?
N1 Co1 N3 C11 . . . . 90.3(3) ?
N3 Co1 O1 O2 . . . . 17.3(3) ?
N5 Co1 O1 O2 . . . . -163.0(3) ?
N2 Co1 O1 O2 . . . . 100.9(3) ?
N4 Co1 O1 O2 . . . . -66.6(3) ?
Co1 O1 O2 C16 . . . . 172.1(3) ?
C11 N3 C1 C14 . . . . -7.3(6) ?
Co1 N3 C1 C14 . . . . 177.8(3) ?
C11 N3 C1 C2 . . . . 166.8(4) ?
Co1 N3 C1 C2 . . . . -8.2(4) ?
C3 N2 C2 C1 . . . . -156.5(4) ?
C4 N2 C2 C1 . . . . 84.9(4) ?
Co1 N2 C2 C1 . . . . -31.9(4) ?
N3 C1 C2 N2 . . . . 27.2(5) ?
C14 C1 C2 N2 . . . . -159.4(4) ?
C3 N2 C4 C5 . . . . 155.5(3) ?
C2 N2 C4 C5 . . . . -86.6(4) ?
Co1 N2 C4 C5 . . . . 29.3(4) ?
C6 N1 C5 C4 . . . . -78.0(4) ?
C7 N1 C5 C4 . . . . 162.0(3) ?
Co1 N1 C5 C4 . . . . 47.4(4) ?
N2 C4 C5 N1 . . . . -52.1(4) ?
C5 N1 C7 C8 . . . . -160.3(3) ?
C6 N1 C7 C8 . . . . 80.0(4) ?
Co1 N1 C7 C8 . . . . -45.9(3) ?
C9 N4 C8 C7 . . . . -160.7(3) ?
C10 N4 C8 C7 . . . . 80.5(4) ?
Co1 N4 C8 C7 . . . . -36.1(4) ?
N1 C7 C8 N4 . . . . 55.7(4) ?
C9 N4 C10 C11 . . . . 150.0(3) ?
C8 N4 C10 C11 . . . . -90.7(4) ?
Co1 N4 C10 C11 . . . . 25.3(4) ?
C1 N3 C11 C12 . . . . 8.1(6) ?
Co1 N3 C11 C12 . . . . -176.9(3) ?
C1 N3 C11 C10 . . . . -165.1(3) ?
Co1 N3 C11 C10 . . . . 9.8(5) ?
N4 C10 C11 N3 . . . . -23.4(5) ?
N4 C10 C11 C12 . . . . 163.8(4) ?
N3 C11 C12 C13 . . . . -2.6(6) ?
C10 C11 C12 C13 . . . . 169.7(4) ?
C11 C12 C13 C14 . . . . -3.6(6) ?
N3 C1 C14 C13 . . . . 1.0(6) ?
C2 C1 C14 C13 . . . . -172.1(4) ?
C12 C13 C14 C1 . . . . 4.4(6) ?
O1 O2 C16 C19 . . . . 179.1(4) ?
O1 O2 C16 C17 . . . . 59.6(4) ?
O1 O2 C16 C18 . . . . -62.4(5) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C18 H29 O5 3_455 0.98 2.63 3.562(7) 157.9 ?
C12 H18 O6 2_565 0.95 2.45 3.315(7) 150.7 ?
C10 H19 N7 4 0.99 2.55 3.383(7) 141.9 ?
C9 H12 N5 . 0.98 2.63 3.126(6) 111.6 ?
C8 H20 N7 4 0.99 2.69 3.414(6) 129.8 ?
C6 H11 O5 2 0.98 2.50 3.460(6) 165.9 ?
C4 H6 N6 2 0.99 2.65 3.522(6) 147.3 ?
C4 H6 N5 2 0.99 2.45 3.437(6) 174.3 ?
C3 H5 O1 . 0.98 2.58 3.078(6) 111.8 ?
C2 H2 O5 4_455 0.99 2.60 3.472(6) 147.5 ?
C18 H29 O5 3_455 0.98 2.63 3.562(7) 157.9 ?
C12 H18 O6 2_565 0.95 2.45 3.315(7) 150.7 ?
C10 H19 N7 4 0.99 2.55 3.383(7) 141.9 ?
C9 H12 N5 . 0.98 2.63 3.126(6) 111.6 ?
C8 H20 N7 4 0.99 2.69 3.414(6) 129.8 ?
C6 H11 O5 2 0.98 2.50 3.460(6) 165.9 ?
C4 H6 N6 2 0.99 2.65 3.522(6) 147.3 ?
C4 H6 N5 2 0.99 2.45 3.437(6) 174.3 ?
C3 H5 O1 . 0.98 2.58 3.078(6) 111.8 ?
C2 H2 O5 4_455 0.99 2.60 3.472(6) 147.5 ?



####################################################################### 
# 
# 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_BML347
_database_code_depnum_ccdc_archive 'CCDC 1906996'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            '[Co(Me3-TPDAP)(SCN)(OOtBu)](ClO4)'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H36 Cl Co N6 O6 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         595.00

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   9.177(7)
_cell_length_b                   17.401(12)
_cell_length_c                   33.72(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5385.(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.9525
_cell_measurement_theta_max      24.0466
_cell_measurement_temperature    293.(2)

_exptl_crystal_description       PLATE
_exptl_crystal_colour            'clear light purple'
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496

_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      293.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Sealed tube'

_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '/f and /w scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            128191
_diffrn_reflns_av_R_equivalents  0.2317
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40

_refine_special_details          
;
;

_reflns_number_total             4738
_reflns_number_gt                3179
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1460
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_refine_ls_number_reflns         4738
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+35.1127P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.561
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co01 0.54113(9) 0.43879(4) 0.37711(2) 0.0143(2) Uani d . . . 1 . .
S S1 0.6992(3) 0.22719(10) 0.30757(6) 0.0504(6) Uani d . . . 1 . .
Cl Cl1 0.12253(17) 0.35117(8) 0.51029(4) 0.0196(3) Uani d . . . 1 . .
O O5 0.0651(5) 0.3375(2) 0.54912(12) 0.0331(12) Uani d . . . 1 . .
O O4 0.2690(6) 0.3748(4) 0.51288(15) 0.0621(18) Uani d . . . 1 . .
O O3 0.0439(7) 0.4139(3) 0.49362(16) 0.0708(19) Uani d . . . 1 . .
O O1 0.4306(5) 0.4713(2) 0.33326(11) 0.0286(11) Uani d . . . 1 . .
N N2 0.7004(5) 0.5180(3) 0.37597(14) 0.0195(11) Uani d . . . 1 . .
N N5 0.6303(6) 0.3664(3) 0.34357(14) 0.0202(12) Uani d . . . 1 . .
N N3 0.4435(5) 0.5119(2) 0.40723(12) 0.0118(11) Uani d . . . 1 . .
N N1 0.6505(5) 0.3931(3) 0.42468(13) 0.0169(12) Uani d . . . 1 . .
O O2 0.4439(6) 0.5523(2) 0.32694(13) 0.0399(13) Uani d . . . 1 . .
N N4 0.3753(6) 0.3701(2) 0.39291(13) 0.0174(11) Uani d . . . 1 . .
N N6 1.0176(9) 0.3812(5) 0.3219(3) 0.076(3) Uani d . . . 1 . .
C C6 0.3100(7) 0.4958(3) 0.42069(16) 0.0152(13) Uani d . . . 1 . .
C C5 0.2337(7) 0.5486(3) 0.44281(16) 0.0202(14) Uani d . . . 1 . .
H H5 0.1424 0.5365 0.453 0.024 Uiso calc U . R 1 . .
C C10 0.5314(7) 0.3677(3) 0.45158(16) 0.0214(14) Uani d . . . 1 . .
H H10A 0.5704 0.336 0.4727 0.026 Uiso calc U . R 1 . .
H H10B 0.4838 0.412 0.4634 0.026 Uiso calc U . R 1 . .
C C7 0.2529(7) 0.4214(3) 0.40534(17) 0.0191(14) Uani d . . . 1 . .
H H7A 0.1894 0.4309 0.3829 0.023 Uiso calc U . R 1 . .
H H7B 0.1961 0.3962 0.4258 0.023 Uiso calc U . R 1 . .
C C14 0.7690(8) 0.5288(4) 0.33646(17) 0.0285(16) Uani d . . . 1 . .
H H14A 0.8424 0.568 0.3382 0.043 Uiso calc U . R 1 . .
H H14B 0.6961 0.544 0.3176 0.043 Uiso calc U . R 1 . .
H H14C 0.8128 0.4815 0.3281 0.043 Uiso calc U . R 1 . .
C C2 0.5025(6) 0.5816(3) 0.41206(15) 0.0150(14) Uani d . . . 1 . .
C C8 0.3187(8) 0.3182(4) 0.36161(19) 0.0333(18) Uani d . . . 1 . .
H H8A 0.2355 0.2908 0.3715 0.05 Uiso calc U . R 1 . .
H H8B 0.3932 0.2823 0.3542 0.05 Uiso calc U . R 1 . .
H H8C 0.2907 0.348 0.3389 0.05 Uiso calc U . R 1 . .
C C1 0.6388(7) 0.5934(3) 0.38992(17) 0.0184(14) Uani d . . . 1 . .
H H1A 0.7093 0.6189 0.4068 0.022 Uiso calc U . R 1 . .
H H1B 0.6202 0.6262 0.3672 0.022 Uiso calc U . R 1 . .
C C4 0.2942(7) 0.6192(3) 0.44958(17) 0.0230(15) Uani d . . . 1 . .
H H4 0.2446 0.6554 0.4647 0.028 Uiso calc U . R 1 . .
C C19 0.1888(9) 0.5836(5) 0.3339(3) 0.062(3) Uani d . . . 1 . .
H H19A 0.1586 0.5315 0.3386 0.093 Uiso calc U . R 1 . .
H H19B 0.1107 0.6115 0.3216 0.093 Uiso calc U . R 1 . .
H H19C 0.2136 0.6075 0.3586 0.093 Uiso calc U . R 1 . .
C C13 0.8133(7) 0.4920(4) 0.40438(19) 0.0270(16) Uani d . . . 1 . .
H H13A 0.8732 0.5352 0.4124 0.032 Uiso calc U . R 1 . .
H H13B 0.8757 0.454 0.3919 0.032 Uiso calc U . R 1 . .
C C12 0.7391(7) 0.4574(3) 0.44012(18) 0.0240(15) Uani d . . . 1 . .
H H12A 0.8107 0.4389 0.459 0.029 Uiso calc U . R 1 . .
H H12B 0.6777 0.4951 0.4531 0.029 Uiso calc U . R 1 . .
C C3 0.4281(7) 0.6365(3) 0.43399(17) 0.0223(15) Uani d . . . 1 . .
H H3 0.469 0.6848 0.4381 0.027 Uiso calc U . R 1 . .
C C15 0.6596(8) 0.3088(4) 0.32818(19) 0.0285(17) Uani d . . . 1 . .
C C11 0.7486(7) 0.3263(3) 0.41799(18) 0.0249(15) Uani d . . . 1 . .
H H11A 0.8231 0.3402 0.3993 0.037 Uiso calc U . R 1 . .
H H11B 0.6932 0.284 0.4077 0.037 Uiso calc U . R 1 . .
H H11C 0.7929 0.3116 0.4426 0.037 Uiso calc U . R 1 . .
C C21 0.9410(11) 0.3512(5) 0.2501(2) 0.067(3) Uani d . . . 1 . .
H H21A 0.8374 0.3435 0.2495 0.101 Uiso calc U . R 1 . .
H H21B 0.9891 0.3055 0.241 0.101 Uiso calc U . R 1 . .
H H21C 0.9661 0.3935 0.2331 0.101 Uiso calc U . R 1 . .
C C9 0.4263(7) 0.3233(3) 0.42761(18) 0.0230(15) Uani d . . . 1 . .
H H9A 0.3435 0.3091 0.4439 0.028 Uiso calc U . R 1 . .
H H9B 0.4722 0.2765 0.4182 0.028 Uiso calc U . R 1 . .
C C18 0.2927(12) 0.5453(5) 0.2688(2) 0.074(3) Uani d . . . 1 . .
H H18A 0.3811 0.5441 0.2536 0.111 Uiso calc U . R 1 . .
H H18B 0.2192 0.5729 0.2543 0.111 Uiso calc U . R 1 . .
H H18C 0.26 0.4937 0.2735 0.111 Uiso calc U . R 1 . .
C C17 0.3678(11) 0.6664(4) 0.3016(2) 0.064(3) Uani d . . . 1 . .
H H17A 0.3901 0.6882 0.3271 0.096 Uiso calc U . R 1 . .
H H17B 0.2908 0.6953 0.2894 0.096 Uiso calc U . R 1 . .
H H17C 0.4529 0.668 0.2851 0.096 Uiso calc U . R 1 . .
C C20 0.9862(9) 0.3678(4) 0.2899(3) 0.052(2) Uani d . . . 1 . .
C C16 0.3198(7) 0.5839(4) 0.30689(19) 0.0286(16) Uani d . . . 1 . .
O O6 0.1093(8) 0.2873(3) 0.48599(16) 0.076(2) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co01 N3 . 1.858(4) ?
Co01 N5 . 1.880(5) ?
Co01 O1 . 1.880(4) ?
Co01 N4 . 2.007(5) ?
Co01 N2 . 2.009(5) ?
Co01 N1 . 2.053(5) ?
S1 C15 . 1.623(7) ?
Cl1 O6 . 1.387(5) ?
Cl1 O4 . 1.409(5) ?
Cl1 O3 . 1.424(5) ?
Cl1 O5 . 1.431(4) ?
O1 O2 . 1.430(6) ?
N2 C13 . 1.482(8) ?
N2 C14 . 1.486(7) ?
N2 C1 . 1.504(7) ?
N5 C15 . 1.161(7) ?
N3 C2 . 1.337(7) ?
N3 C6 . 1.337(7) ?
N1 C12 . 1.478(7) ?
N1 C11 . 1.487(7) ?
N1 C10 . 1.488(7) ?
O2 C16 . 1.434(8) ?
N4 C8 . 1.483(7) ?
N4 C7 . 1.494(7) ?
N4 C9 . 1.501(7) ?
N6 C20 . 1.142(10) ?
C6 C5 . 1.375(8) ?
C6 C7 . 1.490(8) ?
C5 C4 . 1.368(8) ?
C5 H5 . 0.93 ?
C10 C9 . 1.476(8) ?
C10 H10A . 0.97 ?
C10 H10B . 0.97 ?
C7 H7A . 0.97 ?
C7 H7B . 0.97 ?
C14 H14A . 0.96 ?
C14 H14B . 0.96 ?
C14 H14C . 0.96 ?
C2 C3 . 1.388(8) ?
C2 C1 . 1.471(8) ?
C8 H8A . 0.96 ?
C8 H8B . 0.96 ?
C8 H8C . 0.96 ?
C1 H1A . 0.97 ?
C1 H1B . 0.97 ?
C4 C3 . 1.370(9) ?
C4 H4 . 0.93 ?
C19 C16 . 1.508(10) ?
C19 H19A . 0.96 ?
C19 H19B . 0.96 ?
C19 H19C . 0.96 ?
C13 C12 . 1.509(8) ?
C13 H13A . 0.97 ?
C13 H13B . 0.97 ?
C12 H12A . 0.97 ?
C12 H12B . 0.97 ?
C3 H3 . 0.93 ?
C11 H11A . 0.96 ?
C11 H11B . 0.96 ?
C11 H11C . 0.96 ?
C21 C20 . 1.435(12) ?
C21 H21A . 0.96 ?
C21 H21B . 0.96 ?
C21 H21C . 0.96 ?
C9 H9A . 0.97 ?
C9 H9B . 0.97 ?
C18 C16 . 1.472(9) ?
C18 H18A . 0.96 ?
C18 H18B . 0.96 ?
C18 H18C . 0.96 ?
C17 C16 . 1.512(10) ?
C17 H17A . 0.96 ?
C17 H17B . 0.96 ?
C17 H17C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Co01 N5 . . 175.8(2) ?
N3 Co01 O1 . . 87.91(19) ?
N5 Co01 O1 . . 87.9(2) ?
N3 Co01 N4 . . 84.1(2) ?
N5 Co01 N4 . . 95.2(2) ?
O1 Co01 N4 . . 88.8(2) ?
N3 Co01 N2 . . 83.8(2) ?
N5 Co01 N2 . . 97.5(2) ?
O1 Co01 N2 . . 99.8(2) ?
N4 Co01 N2 . . 164.82(19) ?
N3 Co01 N1 . . 94.24(19) ?
N5 Co01 N1 . . 89.9(2) ?
O1 Co01 N1 . . 174.27(19) ?
N4 Co01 N1 . . 86.14(19) ?
N2 Co01 N1 . . 85.7(2) ?
O6 Cl1 O4 . . 110.8(4) ?
O6 Cl1 O3 . . 109.7(4) ?
O4 Cl1 O3 . . 106.5(4) ?
O6 Cl1 O5 . . 112.1(3) ?
O4 Cl1 O5 . . 110.1(3) ?
O3 Cl1 O5 . . 107.6(3) ?
O2 O1 Co01 . . 111.6(3) ?
C13 N2 C14 . . 108.8(5) ?
C13 N2 C1 . . 109.1(5) ?
C14 N2 C1 . . 109.2(4) ?
C13 N2 Co01 . . 106.7(3) ?
C14 N2 Co01 . . 114.4(4) ?
C1 N2 Co01 . . 108.6(3) ?
C15 N5 Co01 . . 161.5(5) ?
C2 N3 C6 . . 121.3(5) ?
C2 N3 Co01 . . 119.5(4) ?
C6 N3 Co01 . . 118.9(4) ?
C12 N1 C11 . . 108.2(5) ?
C12 N1 C10 . . 114.5(5) ?
C11 N1 C10 . . 107.8(4) ?
C12 N1 Co01 . . 104.5(3) ?
C11 N1 Co01 . . 118.7(4) ?
C10 N1 Co01 . . 103.4(3) ?
O1 O2 C16 . . 112.3(5) ?
C8 N4 C7 . . 107.5(5) ?
C8 N4 C9 . . 109.5(4) ?
C7 N4 C9 . . 109.9(4) ?
C8 N4 Co01 . . 116.0(4) ?
C7 N4 Co01 . . 106.8(3) ?
C9 N4 Co01 . . 107.0(4) ?
N3 C6 C5 . . 120.7(5) ?
N3 C6 C7 . . 112.8(5) ?
C5 C6 C7 . . 126.2(6) ?
C4 C5 C6 . . 119.0(6) ?
C4 C5 H5 . . 120.5 ?
C6 C5 H5 . . 120.5 ?
C9 C10 N1 . . 107.5(5) ?
C9 C10 H10A . . 110.2 ?
N1 C10 H10A . . 110.2 ?
C9 C10 H10B . . 110.2 ?
N1 C10 H10B . . 110.2 ?
H10A C10 H10B . . 108.5 ?
C6 C7 N4 . . 110.6(5) ?
C6 C7 H7A . . 109.5 ?
N4 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
N4 C7 H7B . . 109.5 ?
H7A C7 H7B . . 108.1 ?
N2 C14 H14A . . 109.5 ?
N2 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
N2 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N3 C2 C3 . . 119.4(5) ?
N3 C2 C1 . . 114.1(5) ?
C3 C2 C1 . . 126.3(5) ?
N4 C8 H8A . . 109.5 ?
N4 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
N4 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C2 C1 N2 . . 110.9(4) ?
C2 C1 H1A . . 109.5 ?
N2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
N2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 108.0 ?
C5 C4 C3 . . 119.9(6) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
N2 C13 C12 . . 108.8(5) ?
N2 C13 H13A . . 109.9 ?
C12 C13 H13A . . 109.9 ?
N2 C13 H13B . . 109.9 ?
C12 C13 H13B . . 109.9 ?
H13A C13 H13B . . 108.3 ?
N1 C12 C13 . . 105.6(5) ?
N1 C12 H12A . . 110.6 ?
C13 C12 H12A . . 110.6 ?
N1 C12 H12B . . 110.6 ?
C13 C12 H12B . . 110.6 ?
H12A C12 H12B . . 108.8 ?
C4 C3 C2 . . 119.6(6) ?
C4 C3 H3 . . 120.2 ?
C2 C3 H3 . . 120.2 ?
N5 C15 S1 . . 178.7(6) ?
N1 C11 H11A . . 109.5 ?
N1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
N1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C10 C9 N4 . . 110.3(5) ?
C10 C9 H9A . . 109.6 ?
N4 C9 H9A . . 109.6 ?
C10 C9 H9B . . 109.6 ?
N4 C9 H9B . . 109.6 ?
H9A C9 H9B . . 108.1 ?
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 ?
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 ?
N6 C20 C21 . . 177.8(10) ?
O2 C16 C18 . . 111.8(6) ?
O2 C16 C19 . . 110.3(5) ?
C18 C16 C19 . . 113.0(7) ?
O2 C16 C17 . . 100.8(6) ?
C18 C16 C17 . . 112.4(6) ?
C19 C16 C17 . . 107.8(6) ?



####################################################################### 
# 
# 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_bml286
_database_code_depnum_ccdc_archive 'CCDC 1906995'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            '[Co(Me3-TPADP)(OOtBu)2](ClO4)2'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H72 B Co N4 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         878.85

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   12.353(4)
_cell_length_b                   23.359(5)
_cell_length_c                   16.581(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.432(14)
_cell_angle_gamma                90
_cell_volume                     4780.(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9741
_cell_measurement_theta_min      2.8966
_cell_measurement_theta_max      27.6669
_cell_measurement_temperature    293.(2)

_exptl_crystal_description       PLATE
_exptl_crystal_colour            'clear light purple'
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.310
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888

_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      293.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Sealed tube'

_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '/f and /w scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            185213
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             11829
_reflns_number_gt                9099
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1387
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_number_reflns         11829
_refine_ls_number_parameters     561
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.2166P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.443
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
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'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.24046(2) 0.50278(2) 0.20314(2) 0.01443(8) Uani d . . . 1 . .
O O1 0.21266(10) 0.54412(5) 0.10861(7) 0.0212(3) Uani d . . . 1 . .
O O2 0.25759(12) 0.60303(6) 0.11323(8) 0.0300(3) Uani d . . . 1 . .
N N3 0.23978(11) 0.57051(6) 0.26677(8) 0.0153(3) Uani d . . . 1 . .
O O3 0.21639(10) 0.43768(5) 0.14060(8) 0.0227(3) Uani d . . . 1 . .
O O4 0.31405(10) 0.41123(6) 0.10973(8) 0.0276(3) Uani d . . . 1 . .
N N4 0.40428(11) 0.51614(6) 0.20873(9) 0.0186(3) Uani d . . . 1 . .
N N2 0.08233(12) 0.50052(6) 0.22729(9) 0.0208(3) Uani d . . . 1 . .
N N1 0.26507(12) 0.45068(7) 0.30083(9) 0.0233(3) Uani d . . . 1 . .
O O5 0.23917(14) 0.79646(6) 0.30054(9) 0.0410(4) Uani d . . . 1 . .
C C1 0.22003(17) 0.63314(8) 0.04165(11) 0.0276(4) Uani d . . . 1 . .
C C2 0.2521(2) 0.60188(10) -0.03345(13) 0.0475(6) Uani d . . . 1 . .
H H1 0.3288 0.5951 -0.0307 0.071 Uiso calc U . R 1 . .
H H3 0.2333 0.6247 -0.0801 0.071 Uiso calc U . R 1 . .
H H2 0.2144 0.566 -0.0372 0.071 Uiso calc U . R 1 . .
C C3 0.2805(3) 0.68986(10) 0.04895(16) 0.0684(10) Uani d . . . 1 . .
H H4 0.255 0.711 0.094 0.103 Uiso calc U . R 1 . .
H H6 0.2681 0.7116 0.0003 0.103 Uiso calc U . R 1 . .
H H5 0.3567 0.6826 0.0572 0.103 Uiso calc U . R 1 . .
C C4 0.0994(2) 0.64170(14) 0.04269(19) 0.0709(9) Uani d . . . 1 . .
H H8 0.0636 0.6054 0.0363 0.106 Uiso calc U . R 1 . .
H H9 0.0765 0.6666 -0.0008 0.106 Uiso calc U . R 1 . .
H H7 0.0812 0.6585 0.0932 0.106 Uiso calc U . R 1 . .
C C5 0.46035(15) 0.51134(8) 0.13083(12) 0.0262(4) Uani d . . . 1 . .
H H11 0.5346 0.523 0.1389 0.039 Uiso calc U . R 1 . .
H H10 0.4249 0.5356 0.0911 0.039 Uiso calc U . R 1 . .
H H12 0.4576 0.4724 0.1125 0.039 Uiso calc U . R 1 . .
C C6 0.42652(13) 0.57525(8) 0.24161(11) 0.0218(4) Uani d . . . 1 . .
H H33 0.4903 0.5741 0.2778 0.026 Uiso calc U . R 1 . .
H H13 0.4415 0.6009 0.1974 0.026 Uiso calc U . R 1 . .
C C7 0.33279(13) 0.59791(7) 0.28602(10) 0.0179(3) Uani d . . . 1 . .
C C8 0.33393(15) 0.64492(7) 0.33716(11) 0.0227(4) Uani d . . . 1 . .
H H32 0.3987 0.663 0.3525 0.027 Uiso calc U . R 1 . .
C C9 0.23591(15) 0.66437(7) 0.36498(11) 0.0243(4) Uani d . . . 1 . .
H H14 0.2351 0.6949 0.4009 0.029 Uiso calc U . R 1 . .
C C10 0.13938(14) 0.63848(7) 0.33948(10) 0.0222(4) Uani d . . . 1 . .
H H15 0.0732 0.6525 0.3555 0.027 Uiso calc U . R 1 . .
C C11 0.14419(13) 0.59113(7) 0.28944(10) 0.0184(3) Uani d . . . 1 . .
C C12 0.05009(13) 0.56038(8) 0.24890(11) 0.0229(4) Uani d . . . 1 . .
H H16 0.0264 0.5809 0.2004 0.027 Uiso calc U . R 1 . .
H H31 -0.0098 0.5591 0.2848 0.027 Uiso calc U . R 1 . .
C C13 0.01104(15) 0.48110(9) 0.15813(12) 0.0309(4) Uani d . . . 1 . .
H H19 -0.0631 0.4818 0.1733 0.046 Uiso calc U . R 1 . .
H H17 0.0305 0.4428 0.1435 0.046 Uiso calc U . R 1 . .
H H18 0.0197 0.5062 0.113 0.046 Uiso calc U . R 1 . .
C C14 0.07031(16) 0.46173(9) 0.29866(12) 0.0317(4) Uani d . . . 1 . .
H H30 0.0567 0.4229 0.28 0.038 Uiso calc U . R 1 . .
H H29 0.0088 0.4739 0.3288 0.038 Uiso calc U . R 1 . .
C C15 0.17161(16) 0.46288(8) 0.35301(11) 0.0293(4) Uani d . . . 1 . .
H H20 0.1802 0.5001 0.3784 0.035 Uiso calc U . R 1 . .
H H21 0.1675 0.4341 0.395 0.035 Uiso calc U . R 1 . .
C C16 0.37265(15) 0.46772(8) 0.33691(11) 0.0281(4) Uani d . . . 1 . .
H H24 0.3991 0.439 0.3751 0.034 Uiso calc U . R 1 . .
H H25 0.3672 0.5039 0.365 0.034 Uiso calc U . R 1 . .
C C17 0.44888(15) 0.47314(8) 0.26790(11) 0.0276(4) Uani d . . . 1 . .
H H22 0.5199 0.4852 0.2885 0.033 Uiso calc U . R 1 . .
H H23 0.4564 0.4364 0.2416 0.033 Uiso calc U . R 1 . .
C C18 0.26764(19) 0.38728(8) 0.28613(13) 0.0345(5) Uani d . . . 1 . .
H H26 0.3241 0.3785 0.2501 0.052 Uiso calc U . R 1 . .
H H28 0.1992 0.3751 0.2624 0.052 Uiso calc U . R 1 . .
H H27 0.2812 0.3677 0.3364 0.052 Uiso calc U . R 1 . .
C C19 0.28260(16) 0.38443(8) 0.03409(11) 0.0276(4) Uani d . . . 1 . .
C C20 0.2383(2) 0.42787(11) -0.02606(14) 0.0521(7) Uani d . . . 1 . .
H H36 0.174 0.4449 -0.0061 0.078 Uiso calc U . R 1 . .
H H34 0.2212 0.4093 -0.0766 0.078 Uiso calc U . R 1 . .
H H35 0.2916 0.4571 -0.0337 0.078 Uiso calc U . R 1 . .
C C21 0.2014(2) 0.33737(9) 0.04858(15) 0.0434(6) Uani d . . . 1 . .
H H39 0.2304 0.3117 0.0893 0.065 Uiso calc U . R 1 . .
H H37 0.1868 0.3166 -0.0006 0.065 Uiso calc U . R 1 . .
H H38 0.1354 0.3539 0.0663 0.065 Uiso calc U . R 1 . .
C C22 0.3895(2) 0.35919(12) 0.00683(17) 0.0532(7) Uani d . . . 1 . .
H H42 0.4422 0.3892 0.0032 0.08 Uiso calc U . R 1 . .
H H40 0.3779 0.3415 -0.0451 0.08 Uiso calc U . R 1 . .
H H41 0.4153 0.3311 0.0453 0.08 Uiso calc U . R 1 . .
C C23 1.04046(16) 0.64547(10) 0.53593(12) 0.0346(5) Uani d . . . 1 . .
H H43 1.1008 0.6518 0.5702 0.041 Uiso calc U . R 1 . .
C C24 0.97102(19) 0.68974(10) 0.51520(15) 0.0442(6) Uani d . . . 1 . .
H H49 0.9852 0.7264 0.5348 0.053 Uiso calc U . R 1 . .
C C25 0.87980(16) 0.67979(9) 0.46509(14) 0.0372(5) Uani d . . . 1 . .
H H48 0.8352 0.7106 0.451 0.045 Uiso calc U . R 1 . .
C C26 0.85206(13) 0.62550(7) 0.43479(10) 0.0178(3) Uani d . . . 1 . .
C C27 0.63274(13) 0.62716(7) 0.43347(10) 0.0174(3) Uani d . . . 1 . .
C C28 0.60996(15) 0.68181(8) 0.46485(12) 0.0269(4) Uani d . . . 1 . .
H H58 0.6557 0.712 0.4528 0.032 Uiso calc U . R 1 . .
C C29 0.52293(16) 0.69289(9) 0.51273(12) 0.0313(4) Uani d . . . 1 . .
H H57 0.5122 0.7297 0.5323 0.038 Uiso calc U . R 1 . .
C C30 0.45206(15) 0.64942(9) 0.53147(11) 0.0278(4) Uani d . . . 1 . .
H H44 0.3942 0.6564 0.5641 0.033 Uiso calc U . R 1 . .
C C31 0.74116(14) 0.43918(8) 0.27032(12) 0.0247(4) Uani d . . . 1 . .
H H45 0.7437 0.4026 0.2485 0.03 Uiso calc U . R 1 . .
C C32 0.73532(13) 0.48689(8) 0.22066(12) 0.0219(4) Uani d . . . 1 . .
H H62 0.7327 0.4824 0.1649 0.026 Uiso calc U . R 1 . .
C C33 0.73335(13) 0.54188(7) 0.25444(10) 0.0178(3) Uani d . . . 1 . .
H H61 0.7294 0.5732 0.2198 0.021 Uiso calc U . R 1 . .
C C34 0.73706(12) 0.55199(7) 0.33819(10) 0.0153(3) Uani d . . . 1 . .
C C35 0.74070(14) 0.50189(7) 0.38618(11) 0.0201(4) Uani d . . . 1 . .
H H46 0.7415 0.5058 0.442 0.024 Uiso calc U . R 1 . .
C C36 0.74320(14) 0.44714(7) 0.35346(12) 0.0239(4) Uani d . . . 1 . .
H H47 0.7463 0.4155 0.3875 0.029 Uiso calc U . R 1 . .
C C37 1.01922(15) 0.59167(9) 0.50510(10) 0.0263(4) Uani d . . . 1 . .
H H50 1.0664 0.5616 0.5173 0.032 Uiso calc U . R 1 . .
C C38 0.92702(13) 0.58240(7) 0.45560(10) 0.0197(3) Uani d . . . 1 . .
H H51 0.9146 0.5458 0.4353 0.024 Uiso calc U . R 1 . .
C C39 0.73953(13) 0.66351(7) 0.30337(10) 0.0168(3) Uani d . . . 1 . .
C C40 0.83454(15) 0.67626(8) 0.26320(11) 0.0250(4) Uani d . . . 1 . .
H H56 0.8996 0.6607 0.2831 0.03 Uiso calc U . R 1 . .
C C41 0.83605(18) 0.71097(9) 0.19511(12) 0.0323(5) Uani d . . . 1 . .
H H52 0.901 0.7177 0.1704 0.039 Uiso calc U . R 1 . .
C C42 0.74160(18) 0.73547(8) 0.16419(11) 0.0322(5) Uani d . . . 1 . .
H H53 0.7421 0.7588 0.1188 0.039 Uiso calc U . R 1 . .
C C43 0.64641(18) 0.72458(9) 0.20197(12) 0.0350(5) Uani d . . . 1 . .
H H54 0.582 0.7408 0.1819 0.042 Uiso calc U . R 1 . .
C C44 0.64577(15) 0.68946(8) 0.26993(11) 0.0250(4) Uani d . . . 1 . .
H H55 0.5803 0.683 0.2941 0.03 Uiso calc U . R 1 . .
C C45 0.55707(13) 0.58479(7) 0.45273(10) 0.0193(3) Uani d . . . 1 . .
H H60 0.5662 0.548 0.4326 0.023 Uiso calc U . R 1 . .
C C46 0.46922(15) 0.59526(8) 0.50055(10) 0.0245(4) Uani d . . . 1 . .
H H59 0.4218 0.5657 0.5118 0.029 Uiso calc U . R 1 . .
C C47 0.0469(3) 0.79998(13) 0.3036(2) 0.0802(11) Uani d . . . 1 . .
H H65 0.0483 0.7756 0.3502 0.12 Uiso calc U . R 1 . .
H H66 -0.0191 0.7937 0.2721 0.12 Uiso calc U . R 1 . .
H H63 0.0506 0.8393 0.3204 0.12 Uiso calc U . R 1 . .
C C48 0.1424(3) 0.78642(11) 0.25321(16) 0.0650(9) Uani d . . . 1 . .
H H68 0.1393 0.7467 0.236 0.078 Uiso calc U . R 1 . .
H H67 0.1409 0.8105 0.2055 0.078 Uiso calc U . R 1 . .
C C49 0.3365(3) 0.78813(10) 0.25935(15) 0.0575(8) Uani d . . . 1 . .
H H69 0.3361 0.8117 0.2112 0.069 Uiso calc U . R 1 . .
H H72 0.3428 0.7484 0.2433 0.069 Uiso calc U . R 1 . .
C C50 0.4300(2) 0.80442(12) 0.3157(2) 0.0656(8) Uani d . . . 1 . .
H H71 0.4238 0.844 0.3303 0.098 Uiso calc U . R 1 . .
H H70 0.4968 0.7985 0.2893 0.098 Uiso calc U . R 1 . .
H H64 0.4291 0.7812 0.3634 0.098 Uiso calc U . R 1 . .
B B1 0.73936(15) 0.61656(7) 0.37735(11) 0.0152(4) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O3 . 1.8575(12) ?
Co1 O1 . 1.8604(12) ?
Co1 N3 . 1.9018(14) ?
Co1 N2 . 2.0113(16) ?
Co1 N1 . 2.0386(15) ?
Co1 N4 . 2.0459(16) ?
O1 O2 . 1.4847(17) ?
O2 C1 . 1.439(2) ?
N3 C7 . 1.342(2) ?
N3 C11 . 1.344(2) ?
O3 O4 . 1.4667(17) ?
O4 C19 . 1.440(2) ?
N4 C17 . 1.493(2) ?
N4 C5 . 1.496(2) ?
N4 C6 . 1.505(2) ?
N2 C13 . 1.487(2) ?
N2 C12 . 1.501(2) ?
N2 C14 . 1.503(2) ?
N1 C16 . 1.488(2) ?
N1 C15 . 1.499(2) ?
N1 C18 . 1.501(2) ?
O5 C49 . 1.421(3) ?
O5 C48 . 1.421(3) ?
C1 C4 . 1.504(3) ?
C1 C2 . 1.511(3) ?
C1 C3 . 1.523(3) ?
C2 H1 . 0.96 ?
C2 H3 . 0.96 ?
C2 H2 . 0.96 ?
C3 H4 . 0.96 ?
C3 H6 . 0.96 ?
C3 H5 . 0.96 ?
C4 H8 . 0.96 ?
C4 H9 . 0.96 ?
C4 H7 . 0.96 ?
C5 H11 . 0.96 ?
C5 H10 . 0.96 ?
C5 H12 . 0.96 ?
C6 C7 . 1.495(2) ?
C6 H33 . 0.97 ?
C6 H13 . 0.97 ?
C7 C8 . 1.387(2) ?
C8 C9 . 1.390(3) ?
C8 H32 . 0.93 ?
C9 C10 . 1.387(3) ?
C9 H14 . 0.93 ?
C10 C11 . 1.385(2) ?
C10 H15 . 0.93 ?
C11 C12 . 1.501(2) ?
C12 H16 . 0.97 ?
C12 H31 . 0.97 ?
C13 H19 . 0.96 ?
C13 H17 . 0.96 ?
C13 H18 . 0.96 ?
C14 C15 . 1.511(3) ?
C14 H30 . 0.97 ?
C14 H29 . 0.97 ?
C15 H20 . 0.97 ?
C15 H21 . 0.97 ?
C16 C17 . 1.518(3) ?
C16 H24 . 0.97 ?
C16 H25 . 0.97 ?
C17 H22 . 0.97 ?
C17 H23 . 0.97 ?
C18 H26 . 0.96 ?
C18 H28 . 0.96 ?
C18 H27 . 0.96 ?
C19 C20 . 1.509(3) ?
C19 C21 . 1.514(3) ?
C19 C22 . 1.532(3) ?
C20 H36 . 0.96 ?
C20 H34 . 0.96 ?
C20 H35 . 0.96 ?
C21 H39 . 0.96 ?
C21 H37 . 0.96 ?
C21 H38 . 0.96 ?
C22 H42 . 0.96 ?
C22 H40 . 0.96 ?
C22 H41 . 0.96 ?
C23 C37 . 1.378(3) ?
C23 C24 . 1.378(3) ?
C23 H43 . 0.93 ?
C24 C25 . 1.391(3) ?
C24 H49 . 0.93 ?
C25 C26 . 1.401(2) ?
C25 H48 . 0.93 ?
C26 C38 . 1.401(2) ?
C26 B1 . 1.666(2) ?
C27 C45 . 1.407(2) ?
C27 C28 . 1.411(2) ?
C27 B1 . 1.663(2) ?
C28 C29 . 1.388(3) ?
C28 H58 . 0.93 ?
C29 C30 . 1.385(3) ?
C29 H57 . 0.93 ?
C30 C46 . 1.385(3) ?
C30 H44 . 0.93 ?
C31 C32 . 1.386(3) ?
C31 C36 . 1.390(3) ?
C31 H45 . 0.93 ?
C32 C33 . 1.402(2) ?
C32 H62 . 0.93 ?
C33 C34 . 1.407(2) ?
C33 H61 . 0.93 ?
C34 C35 . 1.415(2) ?
C34 B1 . 1.642(2) ?
C35 C36 . 1.390(2) ?
C35 H46 . 0.93 ?
C36 H47 . 0.93 ?
C37 C38 . 1.392(2) ?
C37 H50 . 0.93 ?
C38 H51 . 0.93 ?
C39 C44 . 1.401(2) ?
C39 C40 . 1.406(2) ?
C39 B1 . 1.645(2) ?
C40 C41 . 1.391(3) ?
C40 H56 . 0.93 ?
C41 C42 . 1.379(3) ?
C41 H52 . 0.93 ?
C42 C43 . 1.379(3) ?
C42 H53 . 0.93 ?
C43 C44 . 1.394(3) ?
C43 H54 . 0.93 ?
C44 H55 . 0.93 ?
C45 C46 . 1.393(2) ?
C45 H60 . 0.93 ?
C46 H59 . 0.93 ?
C47 C48 . 1.508(5) ?
C47 H65 . 0.96 ?
C47 H66 . 0.96 ?
C47 H63 . 0.96 ?
C48 H68 . 0.97 ?
C48 H67 . 0.97 ?
C49 C50 . 1.503(4) ?
C49 H69 . 0.97 ?
C49 H72 . 0.97 ?
C50 H71 . 0.96 ?
C50 H70 . 0.96 ?
C50 H64 . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Co1 O1 . . 86.28(6) ?
O3 Co1 N3 . . 170.55(6) ?
O1 Co1 N3 . . 91.76(6) ?
O3 Co1 N2 . . 87.47(6) ?
O1 Co1 N2 . . 92.02(6) ?
N3 Co1 N2 . . 83.35(6) ?
O3 Co1 N1 . . 88.27(6) ?
O1 Co1 N1 . . 174.41(6) ?
N3 Co1 N1 . . 93.43(6) ?
N2 Co1 N1 . . 86.53(6) ?
O3 Co1 N4 . . 106.54(6) ?
O1 Co1 N4 . . 96.08(6) ?
N3 Co1 N4 . . 82.85(6) ?
N2 Co1 N4 . . 164.19(6) ?
N1 Co1 N4 . . 86.63(6) ?
O2 O1 Co1 . . 112.48(8) ?
C1 O2 O1 . . 107.67(12) ?
C7 N3 C11 . . 121.09(15) ?
C7 N3 Co1 . . 120.32(11) ?
C11 N3 Co1 . . 118.55(11) ?
O4 O3 Co1 . . 115.16(9) ?
C19 O4 O3 . . 106.95(12) ?
C17 N4 C5 . . 110.22(14) ?
C17 N4 C6 . . 108.81(14) ?
C5 N4 C6 . . 107.31(14) ?
C17 N4 Co1 . . 105.30(11) ?
C5 N4 Co1 . . 116.29(11) ?
C6 N4 Co1 . . 108.74(10) ?
C13 N2 C12 . . 108.29(15) ?
C13 N2 C14 . . 110.38(15) ?
C12 N2 C14 . . 109.72(14) ?
C13 N2 Co1 . . 113.76(11) ?
C12 N2 Co1 . . 107.03(10) ?
C14 N2 Co1 . . 107.57(12) ?
C16 N1 C15 . . 114.43(15) ?
C16 N1 C18 . . 107.72(15) ?
C15 N1 C18 . . 107.66(15) ?
C16 N1 Co1 . . 105.08(11) ?
C15 N1 Co1 . . 104.63(11) ?
C18 N1 Co1 . . 117.61(12) ?
C49 O5 C48 . . 114.9(2) ?
O2 C1 C4 . . 109.90(18) ?
O2 C1 C2 . . 110.92(16) ?
C4 C1 C2 . . 111.6(2) ?
O2 C1 C3 . . 102.68(17) ?
C4 C1 C3 . . 111.5(2) ?
C2 C1 C3 . . 109.9(2) ?
C1 C2 H1 . . 109.5 ?
C1 C2 H3 . . 109.5 ?
H1 C2 H3 . . 109.5 ?
C1 C2 H2 . . 109.5 ?
H1 C2 H2 . . 109.5 ?
H3 C2 H2 . . 109.5 ?
C1 C3 H4 . . 109.5 ?
C1 C3 H6 . . 109.5 ?
H4 C3 H6 . . 109.5 ?
C1 C3 H5 . . 109.5 ?
H4 C3 H5 . . 109.5 ?
H6 C3 H5 . . 109.5 ?
C1 C4 H8 . . 109.5 ?
C1 C4 H9 . . 109.5 ?
H8 C4 H9 . . 109.5 ?
C1 C4 H7 . . 109.5 ?
H8 C4 H7 . . 109.5 ?
H9 C4 H7 . . 109.5 ?
N4 C5 H11 . . 109.5 ?
N4 C5 H10 . . 109.5 ?
H11 C5 H10 . . 109.5 ?
N4 C5 H12 . . 109.5 ?
H11 C5 H12 . . 109.5 ?
H10 C5 H12 . . 109.5 ?
C7 C6 N4 . . 111.70(14) ?
C7 C6 H33 . . 109.3 ?
N4 C6 H33 . . 109.3 ?
C7 C6 H13 . . 109.3 ?
N4 C6 H13 . . 109.3 ?
H33 C6 H13 . . 107.9 ?
N3 C7 C8 . . 120.63(16) ?
N3 C7 C6 . . 112.78(14) ?
C8 C7 C6 . . 126.39(15) ?
C7 C8 C9 . . 118.37(16) ?
C7 C8 H32 . . 120.8 ?
C9 C8 H32 . . 120.8 ?
C10 C9 C8 . . 120.40(16) ?
C10 C9 H14 . . 119.8 ?
C8 C9 H14 . . 119.8 ?
C11 C10 C9 . . 118.19(16) ?
C11 C10 H15 . . 120.9 ?
C9 C10 H15 . . 120.9 ?
N3 C11 C10 . . 120.95(16) ?
N3 C11 C12 . . 112.11(14) ?
C10 C11 C12 . . 126.73(15) ?
C11 C12 N2 . . 110.13(14) ?
C11 C12 H16 . . 109.6 ?
N2 C12 H16 . . 109.6 ?
C11 C12 H31 . . 109.6 ?
N2 C12 H31 . . 109.6 ?
H16 C12 H31 . . 108.1 ?
N2 C13 H19 . . 109.5 ?
N2 C13 H17 . . 109.5 ?
H19 C13 H17 . . 109.5 ?
N2 C13 H18 . . 109.5 ?
H19 C13 H18 . . 109.5 ?
H17 C13 H18 . . 109.5 ?
N2 C14 C15 . . 110.61(15) ?
N2 C14 H30 . . 109.5 ?
C15 C14 H30 . . 109.5 ?
N2 C14 H29 . . 109.5 ?
C15 C14 H29 . . 109.5 ?
H30 C14 H29 . . 108.1 ?
N1 C15 C14 . . 106.91(15) ?
N1 C15 H20 . . 110.3 ?
C14 C15 H20 . . 110.3 ?
N1 C15 H21 . . 110.3 ?
C14 C15 H21 . . 110.3 ?
H20 C15 H21 . . 108.6 ?
N1 C16 C17 . . 106.94(15) ?
N1 C16 H24 . . 110.3 ?
C17 C16 H24 . . 110.3 ?
N1 C16 H25 . . 110.3 ?
C17 C16 H25 . . 110.3 ?
H24 C16 H25 . . 108.6 ?
N4 C17 C16 . . 109.15(14) ?
N4 C17 H22 . . 109.8 ?
C16 C17 H22 . . 109.8 ?
N4 C17 H23 . . 109.8 ?
C16 C17 H23 . . 109.8 ?
H22 C17 H23 . . 108.3 ?
N1 C18 H26 . . 109.5 ?
N1 C18 H28 . . 109.5 ?
H26 C18 H28 . . 109.5 ?
N1 C18 H27 . . 109.5 ?
H26 C18 H27 . . 109.5 ?
H28 C18 H27 . . 109.5 ?
O4 C19 C20 . . 111.10(16) ?
O4 C19 C21 . . 109.47(16) ?
C20 C19 C21 . . 111.6(2) ?
O4 C19 C22 . . 102.72(16) ?
C20 C19 C22 . . 110.9(2) ?
C21 C19 C22 . . 110.66(18) ?
C19 C20 H36 . . 109.5 ?
C19 C20 H34 . . 109.5 ?
H36 C20 H34 . . 109.5 ?
C19 C20 H35 . . 109.5 ?
H36 C20 H35 . . 109.5 ?
H34 C20 H35 . . 109.5 ?
C19 C21 H39 . . 109.5 ?
C19 C21 H37 . . 109.5 ?
H39 C21 H37 . . 109.5 ?
C19 C21 H38 . . 109.5 ?
H39 C21 H38 . . 109.5 ?
H37 C21 H38 . . 109.5 ?
C19 C22 H42 . . 109.5 ?
C19 C22 H40 . . 109.5 ?
H42 C22 H40 . . 109.5 ?
C19 C22 H41 . . 109.5 ?
H42 C22 H41 . . 109.5 ?
H40 C22 H41 . . 109.5 ?
C37 C23 C24 . . 119.04(18) ?
C37 C23 H43 . . 120.5 ?
C24 C23 H43 . . 120.5 ?
C23 C24 C25 . . 120.23(19) ?
C23 C24 H49 . . 119.9 ?
C25 C24 H49 . . 119.9 ?
C24 C25 C26 . . 123.03(19) ?
C24 C25 H48 . . 118.5 ?
C26 C25 H48 . . 118.5 ?
C38 C26 C25 . . 114.39(16) ?
C38 C26 B1 . . 125.33(15) ?
C25 C26 B1 . . 120.27(15) ?
C45 C27 C28 . . 114.06(16) ?
C45 C27 B1 . . 124.87(15) ?
C28 C27 B1 . . 121.06(14) ?
C29 C28 C27 . . 123.43(17) ?
C29 C28 H58 . . 118.3 ?
C27 C28 H58 . . 118.3 ?
C30 C29 C28 . . 120.29(18) ?
C30 C29 H57 . . 119.9 ?
C28 C29 H57 . . 119.9 ?
C29 C30 C46 . . 118.60(17) ?
C29 C30 H44 . . 120.7 ?
C46 C30 H44 . . 120.7 ?
C32 C31 C36 . . 118.68(16) ?
C32 C31 H45 . . 120.7 ?
C36 C31 H45 . . 120.7 ?
C31 C32 C33 . . 120.05(17) ?
C31 C32 H62 . . 120.0 ?
C33 C32 H62 . . 120.0 ?
C32 C33 C34 . . 123.21(16) ?
C32 C33 H61 . . 118.4 ?
C34 C33 H61 . . 118.4 ?
C33 C34 C35 . . 114.52(15) ?
C33 C34 B1 . . 122.94(14) ?
C35 C34 B1 . . 122.53(14) ?
C36 C35 C34 . . 122.83(17) ?
C36 C35 H46 . . 118.6 ?
C34 C35 H46 . . 118.6 ?
C35 C36 C31 . . 120.69(17) ?
C35 C36 H47 . . 119.7 ?
C31 C36 H47 . . 119.7 ?
C23 C37 C38 . . 119.92(18) ?
C23 C37 H50 . . 120.0 ?
C38 C37 H50 . . 120.0 ?
C37 C38 C26 . . 123.30(17) ?
C37 C38 H51 . . 118.3 ?
C26 C38 H51 . . 118.3 ?
C44 C39 C40 . . 114.44(16) ?
C44 C39 B1 . . 123.80(15) ?
C40 C39 B1 . . 121.46(15) ?
C41 C40 C39 . . 123.26(18) ?
C41 C40 H56 . . 118.4 ?
C39 C40 H56 . . 118.4 ?
C42 C41 C40 . . 120.24(18) ?
C42 C41 H52 . . 119.9 ?
C40 C41 H52 . . 119.9 ?
C41 C42 C43 . . 118.62(18) ?
C41 C42 H53 . . 120.7 ?
C43 C42 H53 . . 120.7 ?
C42 C43 C44 . . 120.65(19) ?
C42 C43 H54 . . 119.7 ?
C44 C43 H54 . . 119.7 ?
C43 C44 C39 . . 122.80(18) ?
C43 C44 H55 . . 118.6 ?
C39 C44 H55 . . 118.6 ?
C46 C45 C27 . . 123.16(17) ?
C46 C45 H60 . . 118.4 ?
C27 C45 H60 . . 118.4 ?
C30 C46 C45 . . 120.43(17) ?
C30 C46 H59 . . 119.8 ?
C45 C46 H59 . . 119.8 ?
C48 C47 H65 . . 109.5 ?
C48 C47 H66 . . 109.5 ?
H65 C47 H66 . . 109.5 ?
C48 C47 H63 . . 109.5 ?
H65 C47 H63 . . 109.5 ?
H66 C47 H63 . . 109.5 ?
O5 C48 C47 . . 108.6(2) ?
O5 C48 H68 . . 110.0 ?
C47 C48 H68 . . 110.0 ?
O5 C48 H67 . . 110.0 ?
C47 C48 H67 . . 110.0 ?
H68 C48 H67 . . 108.3 ?
O5 C49 C50 . . 108.1(2) ?
O5 C49 H69 . . 110.1 ?
C50 C49 H69 . . 110.1 ?
O5 C49 H72 . . 110.1 ?
C50 C49 H72 . . 110.1 ?
H69 C49 H72 . . 108.4 ?
C49 C50 H71 . . 109.5 ?
C49 C50 H70 . . 109.5 ?
H71 C50 H70 . . 109.5 ?
C49 C50 H64 . . 109.5 ?
H71 C50 H64 . . 109.5 ?
H70 C50 H64 . . 109.5 ?
C34 B1 C39 . . 108.54(13) ?
C34 B1 C27 . . 110.93(13) ?
C39 B1 C27 . . 110.12(13) ?
C34 B1 C26 . . 109.95(13) ?
C39 B1 C26 . . 108.37(13) ?
C27 B1 C26 . . 108.89(13) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 Co1 O1 O2 . . . . -159.41(10) ?
N3 Co1 O1 O2 . . . . 29.85(10) ?
N2 Co1 O1 O2 . . . . 113.26(10) ?
N4 Co1 O1 O2 . . . . -53.15(10) ?
Co1 O1 O2 C1 . . . . -172.93(11) ?
O1 Co1 O3 O4 . . . . 94.91(10) ?
N2 Co1 O3 O4 . . . . -172.90(11) ?
N1 Co1 O3 O4 . . . . -86.30(11) ?
N4 Co1 O3 O4 . . . . -0.33(11) ?
Co1 O3 O4 C19 . . . . -149.89(11) ?
O1 O2 C1 C4 . . . . 67.2(2) ?
O1 O2 C1 C2 . . . . -56.7(2) ?
O1 O2 C1 C3 . . . . -174.11(18) ?
C17 N4 C6 C7 . . . . -94.39(16) ?
C5 N4 C6 C7 . . . . 146.37(15) ?
Co1 N4 C6 C7 . . . . 19.81(17) ?
C11 N3 C7 C8 . . . . 7.0(2) ?
Co1 N3 C7 C8 . . . . -175.33(12) ?
C11 N3 C7 C6 . . . . -168.22(15) ?
Co1 N3 C7 C6 . . . . 9.50(19) ?
N4 C6 C7 N3 . . . . -19.4(2) ?
N4 C6 C7 C8 . . . . 165.78(16) ?
N3 C7 C8 C9 . . . . -2.8(3) ?
C6 C7 C8 C9 . . . . 171.67(17) ?
C7 C8 C9 C10 . . . . -2.4(3) ?
C8 C9 C10 C11 . . . . 3.5(3) ?
C7 N3 C11 C10 . . . . -5.8(2) ?
Co1 N3 C11 C10 . . . . 176.42(12) ?
C7 N3 C11 C12 . . . . 169.26(15) ?
Co1 N3 C11 C12 . . . . -8.49(19) ?
C9 C10 C11 N3 . . . . 0.6(3) ?
C9 C10 C11 C12 . . . . -173.76(17) ?
N3 C11 C12 N2 . . . . 27.0(2) ?
C10 C11 C12 N2 . . . . -158.30(16) ?
C13 N2 C12 C11 . . . . -154.64(15) ?
C14 N2 C12 C11 . . . . 84.82(17) ?
Co1 N2 C12 C11 . . . . -31.62(17) ?
C13 N2 C14 C15 . . . . 154.40(16) ?
C12 N2 C14 C15 . . . . -86.34(18) ?
Co1 N2 C14 C15 . . . . 29.75(18) ?
C16 N1 C15 C14 . . . . 161.69(15) ?
C18 N1 C15 C14 . . . . -78.62(18) ?
Co1 N1 C15 C14 . . . . 47.23(16) ?
N2 C14 C15 N1 . . . . -52.4(2) ?
C15 N1 C16 C17 . . . . -159.61(15) ?
C18 N1 C16 C17 . . . . 80.73(17) ?
Co1 N1 C16 C17 . . . . -45.42(16) ?
C5 N4 C17 C16 . . . . -165.04(15) ?
C6 N4 C17 C16 . . . . 77.55(18) ?
Co1 N4 C17 C16 . . . . -38.88(16) ?
N1 C16 C17 N4 . . . . 58.06(19) ?
O3 O4 C19 C20 . . . . 60.6(2) ?
O3 O4 C19 C21 . . . . -63.16(19) ?
O3 O4 C19 C22 . . . . 179.23(16) ?
C37 C23 C24 C25 . . . . 1.2(4) ?
C23 C24 C25 C26 . . . . 1.4(4) ?
C24 C25 C26 C38 . . . . -3.3(3) ?
C24 C25 C26 B1 . . . . 178.1(2) ?
C45 C27 C28 C29 . . . . 2.0(3) ?
B1 C27 C28 C29 . . . . -179.23(17) ?
C27 C28 C29 C30 . . . . -0.7(3) ?
C28 C29 C30 C46 . . . . -0.9(3) ?
C36 C31 C32 C33 . . . . 1.0(3) ?
C31 C32 C33 C34 . . . . 0.0(3) ?
C32 C33 C34 C35 . . . . -1.3(2) ?
C32 C33 C34 B1 . . . . 177.62(15) ?
C33 C34 C35 C36 . . . . 1.6(2) ?
B1 C34 C35 C36 . . . . -177.33(15) ?
C34 C35 C36 C31 . . . . -0.6(3) ?
C32 C31 C36 C35 . . . . -0.7(3) ?
C24 C23 C37 C38 . . . . -1.8(3) ?
C23 C37 C38 C26 . . . . -0.3(3) ?
C25 C26 C38 C37 . . . . 2.7(3) ?
B1 C26 C38 C37 . . . . -178.77(16) ?
C44 C39 C40 C41 . . . . -1.0(3) ?
B1 C39 C40 C41 . . . . 173.01(17) ?
C39 C40 C41 C42 . . . . 0.8(3) ?
C40 C41 C42 C43 . . . . -0.2(3) ?
C41 C42 C43 C44 . . . . -0.1(3) ?
C42 C43 C44 C39 . . . . -0.1(3) ?
C40 C39 C44 C43 . . . . 0.6(3) ?
B1 C39 C44 C43 . . . . -173.21(17) ?
C28 C27 C45 C46 . . . . -1.9(2) ?
B1 C27 C45 C46 . . . . 179.44(15) ?
C29 C30 C46 C45 . . . . 1.0(3) ?
C27 C45 C46 C30 . . . . 0.4(3) ?
C49 O5 C48 C47 . . . . -177.0(2) ?
C48 O5 C49 C50 . . . . 176.05(19) ?
C33 C34 B1 C39 . . . . -1.3(2) ?
C35 C34 B1 C39 . . . . 177.46(15) ?
C33 C34 B1 C27 . . . . 119.79(16) ?
C35 C34 B1 C27 . . . . -61.4(2) ?
C33 C34 B1 C26 . . . . -119.71(16) ?
C35 C34 B1 C26 . . . . 59.1(2) ?
C44 C39 B1 C34 . . . . 94.65(18) ?
C40 C39 B1 C34 . . . . -78.73(19) ?
C44 C39 B1 C27 . . . . -27.0(2) ?
C40 C39 B1 C27 . . . . 159.66(15) ?
C44 C39 B1 C26 . . . . -145.97(16) ?
C40 C39 B1 C26 . . . . 40.6(2) ?
C45 C27 B1 C34 . . . . 6.8(2) ?
C28 C27 B1 C34 . . . . -171.84(15) ?
C45 C27 B1 C39 . . . . 126.95(16) ?
C28 C27 B1 C39 . . . . -51.7(2) ?
C45 C27 B1 C26 . . . . -114.36(17) ?
C28 C27 B1 C26 . . . . 67.03(19) ?
C38 C26 B1 C34 . . . . -7.8(2) ?
C25 C26 B1 C34 . . . . 170.64(17) ?
C38 C26 B1 C39 . . . . -126.31(17) ?
C25 C26 B1 C39 . . . . 52.2(2) ?
C38 C26 B1 C27 . . . . 113.91(17) ?
C25 C26 B1 C27 . . . . -67.6(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C13 H18 O1 . 0.96 2.55 3.036(2) 111.7 ?
C5 H10 O2 . 0.96 2.64 3.299(3) 126.5 ?
C5 H10 O1 . 0.96 2.66 3.160(2) 113.1 ?
C5 H10 O1 . 0.96 2.66 3.160(2) 113.1 ?
C5 H10 O2 . 0.96 2.64 3.299(3) 126.5 ?
C5 H12 O4 . 0.96 2.28 2.967(2) 128.2 ?
C13 H18 O1 . 0.96 2.55 3.036(2) 111.7 ?
C18 H26 O4 . 0.96 2.45 3.056(3) 121.0 ?
C5 H10 O1 . 0.96 2.66 3.160(2) 113.1 ?
C5 H10 O2 . 0.96 2.64 3.299(3) 126.5 ?
C5 H12 O4 . 0.96 2.28 2.967(2) 128.2 ?
C13 H18 O1 . 0.96 2.55 3.036(2) 111.7 ?
C18 H26 O4 . 0.96 2.45 3.056(3) 121.0 ?



