# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_P2_a
_database_code_depnum_ccdc_archive 'CCDC 1862475'
_audit_update_record             
;
2018-08-17 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H88 Co2 N8'
_chemical_formula_weight         1111.30

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.577(2)
_cell_length_b                   16.039(3)
_cell_length_c                   15.838(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.293(4)
_cell_angle_gamma                90
_cell_volume                     3081.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4984
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.24

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             1188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.583
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5951
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19966
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5405
_reflns_number_gt                3817
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0279P)²+3.1558P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5405
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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 0.4501(2) 0.49796(17) 0.47042(18) 0.0225(7) Uani 1 1 d . . . . .
C2 C 0.2829(3) 0.43121(18) 0.4164(2) 0.0308(8) Uani 1 1 d . . . . .
H2 H 0.2335 0.3866 0.4171 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2492(3) 0.49396(19) 0.3545(2) 0.0342(8) Uani 1 1 d . . . . .
H3 H 0.1778 0.4933 0.3149 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3235(3) 0.55774(18) 0.35253(19) 0.0293(7) Uani 1 1 d . . . . .
H4 H 0.3022 0.6005 0.3099 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6160(3) 0.70166(19) 0.18062(19) 0.0315(8) Uani 1 1 d . . . . .
H5A H 0.6863 0.6720 0.1901 0.047 Uiso 1 1 calc R U . . .
H5B H 0.6246 0.7588 0.1615 0.047 Uiso 1 1 calc R U . . .
H5C H 0.5595 0.6729 0.1355 0.047 Uiso 1 1 calc R U . . .
C6 C 0.5815(2) 0.70369(17) 0.26501(18) 0.0217(6) Uani 1 1 d . . . . .
C7 C 0.5147(2) 0.77146(17) 0.27571(19) 0.0235(7) Uani 1 1 d . . . . .
H7 H 0.4831 0.8023 0.2240 0.028 Uiso 1 1 calc R U . . .
C8 C 0.4880(2) 0.80021(16) 0.35117(19) 0.0228(7) Uani 1 1 d . . . . .
C9 C 0.4325(3) 0.88455(18) 0.3450(2) 0.0344(8) Uani 1 1 d . . . . .
H9A H 0.3543 0.8788 0.3144 0.052 Uiso 1 1 calc R U . . .
H9B H 0.4677 0.9230 0.3126 0.052 Uiso 1 1 calc R U . . .
H9C H 0.4397 0.9064 0.4040 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5031(3) 0.79887(17) 0.50582(19) 0.0240(7) Uani 1 1 d . . . . .
C11 C 0.4098(3) 0.78747(18) 0.5370(2) 0.0310(8) Uani 1 1 d . . . . .
C12 C 0.4081(3) 0.8246(2) 0.6164(2) 0.0430(9) Uani 1 1 d . . . . .
H12 H 0.3456 0.8173 0.6387 0.052 Uiso 1 1 calc R U . . .
C13 C 0.4957(3) 0.8717(2) 0.6630(2) 0.0460(10) Uani 1 1 d . . . . .
H13 H 0.4936 0.8962 0.7171 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5858(3) 0.88300(19) 0.6311(2) 0.0392(9) Uani 1 1 d . . . . .
H14 H 0.6456 0.9160 0.6634 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5917(3) 0.84713(18) 0.5524(2) 0.0300(7) Uani 1 1 d . . . . .
C16 C 0.6924(3) 0.8627(2) 0.5188(2) 0.0409(9) Uani 1 1 d . . . . .
H16 H 0.6834 0.8294 0.4640 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7023(3) 0.9547(2) 0.4957(3) 0.0632(12) Uani 1 1 d . . . . .
H17A H 0.7181 0.9884 0.5492 0.095 Uiso 1 1 calc R U . . .
H17B H 0.6329 0.9734 0.4557 0.095 Uiso 1 1 calc R U . . .
H17C H 0.7623 0.9613 0.4673 0.095 Uiso 1 1 calc R U . . .
C18 C 0.7975(3) 0.8336(2) 0.5838(3) 0.0577(11) Uani 1 1 d . . . . .
H18A H 0.8113 0.8681 0.6367 0.087 Uiso 1 1 calc R U . . .
H18B H 0.8594 0.8388 0.5575 0.087 Uiso 1 1 calc R U . . .
H18C H 0.7894 0.7752 0.5992 0.087 Uiso 1 1 calc R U . . .
C19 C 0.3102(3) 0.7384(2) 0.4860(2) 0.0340(8) Uani 1 1 d . . . . .
H19 H 0.3270 0.7171 0.4316 0.041 Uiso 1 1 calc R U . . .
C20 C 0.2881(3) 0.6625(2) 0.5383(2) 0.0452(9) Uani 1 1 d . . . . .
H20A H 0.3537 0.6268 0.5534 0.068 Uiso 1 1 calc R U . . .
H20B H 0.2257 0.6307 0.5027 0.068 Uiso 1 1 calc R U . . .
H20C H 0.2709 0.6815 0.5920 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2076(3) 0.7933(2) 0.4583(3) 0.0490(10) Uani 1 1 d . . . . .
H21A H 0.1888 0.8148 0.5104 0.074 Uiso 1 1 calc R U . . .
H21B H 0.1459 0.7603 0.4234 0.074 Uiso 1 1 calc R U . . .
H21C H 0.2223 0.8401 0.4231 0.074 Uiso 1 1 calc R U . . .
C22 C 0.6894(2) 0.58084(17) 0.31366(18) 0.0224(7) Uani 1 1 d . . . . .
C23 C 0.6505(3) 0.51102(18) 0.26029(19) 0.0289(7) Uani 1 1 d . . . . .
C24 C 0.7270(3) 0.45143(19) 0.2517(2) 0.0383(9) Uani 1 1 d . . . . .
H24 H 0.7025 0.4039 0.2161 0.046 Uiso 1 1 calc R U . . .
C25 C 0.8367(3) 0.4591(2) 0.2932(2) 0.0416(9) Uani 1 1 d . . . . .
H25 H 0.8876 0.4184 0.2844 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8732(3) 0.52611(19) 0.3478(2) 0.0355(8) Uani 1 1 d . . . . .
H26 H 0.9490 0.5301 0.3782 0.043 Uiso 1 1 calc R U . . .
C27 C 0.8006(3) 0.58783(17) 0.3589(2) 0.0273(7) Uani 1 1 d . . . . .
C28 C 0.8421(3) 0.66158(18) 0.4184(2) 0.0303(7) Uani 1 1 d . . . . .
H28 H 0.7811 0.6790 0.4442 0.036 Uiso 1 1 calc R U . . .
C29 C 0.8681(3) 0.7362(2) 0.3662(2) 0.0483(10) Uani 1 1 d . . . . .
H29A H 0.8930 0.7834 0.4059 0.072 Uiso 1 1 calc R U . . .
H29B H 0.8017 0.7521 0.3210 0.072 Uiso 1 1 calc R U . . .
H29C H 0.9263 0.7207 0.3385 0.072 Uiso 1 1 calc R U . . .
C30 C 0.9423(3) 0.6418(2) 0.4943(2) 0.0465(9) Uani 1 1 d . . . . .
H30A H 1.0070 0.6334 0.4718 0.070 Uiso 1 1 calc R U . . .
H30B H 0.9281 0.5910 0.5240 0.070 Uiso 1 1 calc R U . . .
H30C H 0.9560 0.6884 0.5359 0.070 Uiso 1 1 calc R U . . .
C31 C 0.5300(3) 0.49766(19) 0.2150(2) 0.0330(8) Uani 1 1 d . . . . .
H31 H 0.4887 0.5487 0.2241 0.040 Uiso 1 1 calc R U . . .
C32 C 0.4838(3) 0.4235(2) 0.2544(2) 0.0432(9) Uani 1 1 d . . . . .
H32A H 0.5193 0.3721 0.2423 0.065 Uiso 1 1 calc R U . . .
H32B H 0.4041 0.4197 0.2283 0.065 Uiso 1 1 calc R U . . .
H32C H 0.4984 0.4311 0.3178 0.065 Uiso 1 1 calc R U . . .
C33 C 0.5113(3) 0.4850(2) 0.1156(2) 0.0454(9) Uani 1 1 d . . . . .
H33A H 0.5416 0.5326 0.0909 0.068 Uiso 1 1 calc R U . . .
H33B H 0.4321 0.4804 0.0876 0.068 Uiso 1 1 calc R U . . .
H33C H 0.5484 0.4338 0.1050 0.068 Uiso 1 1 calc R U . . .
Co1 Co 0.54737(3) 0.63996(2) 0.42308(3) 0.02134(12) Uani 1 1 d . . . . .
N3 N 0.51097(19) 0.75823(13) 0.42660(15) 0.0195(5) Uani 1 1 d . . . . .
N4 N 0.61451(19) 0.64495(14) 0.32530(14) 0.0207(5) Uani 1 1 d . . . . .
N1 N 0.4225(2) 0.56103(14) 0.40778(15) 0.0230(6) Uani 1 1 d . . . . .
N2 N 0.3804(2) 0.43039(14) 0.47458(15) 0.0241(6) Uani 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 C1 1.355(6) 3_666 ?
C1 N1 1.395(3) . ?
C1 N2 1.406(3) . ?
C2 N2 1.325(4) . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 N1 1.321(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.511(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N4 1.328(3) . ?
C6 C7 1.411(4) . ?
C7 C8 1.402(4) . ?
C7 H7 0.9500 . ?
C8 N3 1.335(3) . ?
C8 C9 1.513(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.398(4) . ?
C10 C11 1.399(4) . ?
C10 N3 1.440(4) . ?
C11 C12 1.396(4) . ?
C11 C19 1.520(4) . ?
C12 C13 1.378(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.369(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.517(5) . ?
C16 C18 1.519(5) . ?
C16 C17 1.535(5) . ?
C16 H16 1.0000 . ?
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 C21 1.528(4) . ?
C19 C20 1.538(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.398(4) . ?
C22 C23 1.410(4) . ?
C22 N4 1.438(3) . ?
C23 C24 1.388(4) . ?
C23 C31 1.512(4) . ?
C24 C25 1.368(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.517(4) . ?
C28 C30 1.528(4) . ?
C28 C29 1.538(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.528(4) . ?
C31 C33 1.543(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Co1 N4 1.951(2) . ?
Co1 N3 1.956(2) . ?
Co1 N1 1.982(2) . ?
Co1 N2 1.987(2) 3_666 ?
N2 Co1 1.987(2) 3_666 ?

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
C1 C1 N1 117.9(3) 3_666 . ?
C1 C1 N2 118.7(3) 3_666 . ?
N1 C1 N2 123.4(3) . . ?
N2 C2 C3 123.5(3) . . ?
N2 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
C4 C3 C2 117.7(3) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
N1 C4 C3 122.4(3) . . ?
N1 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 C7 122.9(3) . . ?
N4 C6 C5 120.8(3) . . ?
C7 C6 C5 116.2(2) . . ?
C8 C7 C6 129.8(3) . . ?
C8 C7 H7 115.1 . . ?
C6 C7 H7 115.1 . . ?
N3 C8 C7 123.6(2) . . ?
N3 C8 C9 119.8(3) . . ?
C7 C8 C9 116.7(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 120.8(3) . . ?
C15 C10 N3 118.8(3) . . ?
C11 C10 N3 120.3(3) . . ?
C12 C11 C10 118.4(3) . . ?
C12 C11 C19 119.6(3) . . ?
C10 C11 C19 122.0(3) . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 121.3(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C10 118.5(3) . . ?
C14 C15 C16 119.5(3) . . ?
C10 C15 C16 122.0(3) . . ?
C15 C16 C18 111.7(3) . . ?
C15 C16 C17 111.7(3) . . ?
C18 C16 C17 110.2(3) . . ?
C15 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
C17 C16 H16 107.7 . . ?
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 . . ?
C11 C19 C21 111.7(3) . . ?
C11 C19 C20 111.4(3) . . ?
C21 C19 C20 110.6(3) . . ?
C11 C19 H19 107.7 . . ?
C21 C19 H19 107.7 . . ?
C20 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 120.8(3) . . ?
C27 C22 N4 118.5(2) . . ?
C23 C22 N4 120.6(3) . . ?
C24 C23 C22 117.8(3) . . ?
C24 C23 C31 119.3(3) . . ?
C22 C23 C31 122.8(3) . . ?
C25 C24 C23 121.9(3) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C22 118.7(3) . . ?
C26 C27 C28 120.3(3) . . ?
C22 C27 C28 121.0(3) . . ?
C27 C28 C30 113.9(3) . . ?
C27 C28 C29 111.1(3) . . ?
C30 C28 C29 109.6(3) . . ?
C27 C28 H28 107.3 . . ?
C30 C28 H28 107.3 . . ?
C29 C28 H28 107.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C32 111.0(3) . . ?
C23 C31 C33 111.5(3) . . ?
C32 C31 C33 110.0(3) . . ?
C23 C31 H31 108.1 . . ?
C32 C31 H31 108.1 . . ?
C33 C31 H31 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 Co1 N3 97.84(9) . . ?
N4 Co1 N1 115.09(10) . . ?
N3 Co1 N1 116.06(10) . . ?
N4 Co1 N2 118.06(10) . 3_666 ?
N3 Co1 N2 125.99(10) . 3_666 ?
N1 Co1 N2 85.05(10) . 3_666 ?
C8 N3 C10 120.2(2) . . ?
C8 N3 Co1 117.45(18) . . ?
C10 N3 Co1 122.29(17) . . ?
C6 N4 C22 120.4(2) . . ?
C6 N4 Co1 118.75(19) . . ?
C22 N4 Co1 120.48(17) . . ?
C4 N1 C1 117.1(2) . . ?
C4 N1 Co1 133.2(2) . . ?
C1 N1 Co1 109.63(18) . . ?
C2 N2 C1 115.7(2) . . ?
C2 N2 Co1 135.4(2) . 3_666 ?
C1 N2 Co1 108.64(18) . 3_666 ?

_refine_diff_density_max         0.551
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_p1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1862476'
_audit_update_record             
;
2018-08-17 deposited with the CCDC.
2018-11-13 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         ?
_chemical_formula_sum            'C94 H116 B Co2 N8 O'
_chemical_formula_weight         1502.61

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'
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'
Co Co 0.3494 0.9721 '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                   15.2751(6)
_cell_length_b                   16.3305(6)
_cell_length_c                   20.2692(7)
_cell_angle_alpha                84.7460(10)
_cell_angle_beta                 76.3530(10)
_cell_angle_gamma                72.5170(10)
_cell_volume                     4685.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_F_000             1606
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.400
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34490
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.068
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             16458
_reflns_number_gt                12850
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_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)+(0.0538P)²+1.4702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16458
_refine_ls_number_parameters     1020
_refine_ls_number_restraints     191
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_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
B1 B 0.02869(19) 0.19485(15) 0.72827(13) 0.0279(6) Uani 1 1 d . . . . .
C1 C 0.45981(14) 0.02778(12) 0.51996(10) 0.0198(4) Uani 1 1 d . . . . .
C2 C 0.39590(16) 0.13481(13) 0.59865(11) 0.0291(5) Uani 1 1 d . . . . .
H2 H 0.402341 0.173999 0.626378 0.035 Uiso 1 1 calc R U . . .
C3 C 0.30649(16) 0.13297(14) 0.59749(11) 0.0303(5) Uani 1 1 d . . . . .
H3 H 0.253517 0.169548 0.624077 0.036 Uiso 1 1 calc R U . . .
C4 C 0.29850(15) 0.07475(13) 0.55535(11) 0.0263(5) Uani 1 1 d . . . . .
H4 H 0.238975 0.071700 0.554424 0.032 Uiso 1 1 calc R U . . .
C5 C 0.80524(18) 0.20753(15) 0.52133(14) 0.0401(6) Uani 1 1 d . . . . .
H5A H 0.845733 0.184736 0.479174 0.060 Uiso 1 1 calc R U . . .
H5B H 0.842644 0.213027 0.551739 0.060 Uiso 1 1 calc R U . . .
H5C H 0.764063 0.262907 0.513085 0.060 Uiso 1 1 calc R U . . .
C6 C 0.74756(15) 0.14768(13) 0.55272(11) 0.0268(5) Uani 1 1 d . . . . .
C7 C 0.78323(16) 0.08573(14) 0.59925(11) 0.0298(5) Uani 1 1 d . . . . .
H7 H 0.843084 0.083281 0.603943 0.036 Uiso 1 1 calc R U . . .
C8 C 0.74303(16) 0.02672(14) 0.63995(11) 0.0282(5) Uani 1 1 d . . . . .
C9 C 0.79391(18) -0.02123(17) 0.69370(13) 0.0450(7) Uani 1 1 d . . . . .
H9A H 0.755277 -0.051956 0.723654 0.067 Uiso 1 1 calc R U . . .
H9B H 0.806752 0.018860 0.719213 0.067 Uiso 1 1 calc R U . . .
H9C H 0.852035 -0.061075 0.672394 0.067 Uiso 1 1 calc R U . . .
C10 C 0.61876(16) -0.04272(14) 0.67965(11) 0.0292(5) Uani 1 1 d . . . . .
C11 C 0.64485(17) -0.13131(14) 0.66889(12) 0.0343(6) Uani 1 1 d . . . . .
C12 C 0.5964(2) -0.18069(16) 0.71389(13) 0.0432(6) Uani 1 1 d . . . . .
H12 H 0.613121 -0.239590 0.707827 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5244(2) -0.14451(17) 0.76706(13) 0.0458(7) Uani 1 1 d . . . . .
H13 H 0.493554 -0.178945 0.796789 0.055 Uiso 1 1 calc R U . . .
C14 C 0.49820(19) -0.05794(17) 0.77630(13) 0.0423(6) Uani 1 1 d . . . . .
H14 H 0.448966 -0.033893 0.812160 0.051 Uiso 1 1 calc R U . . .
C15 C 0.54395(17) -0.00511(15) 0.73292(11) 0.0331(5) Uani 1 1 d . . . . .
C16 C 0.51268(19) 0.09097(16) 0.74443(13) 0.0415(6) Uani 1 1 d . . . . .
H16 H 0.530515 0.119694 0.700892 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5636(2) 0.1117(2) 0.79402(18) 0.0715(10) Uani 1 1 d . . . . .
H17A H 0.548267 0.172877 0.797494 0.107 Uiso 1 1 calc R U . . .
H17B H 0.630315 0.088406 0.777945 0.107 Uiso 1 1 calc R U . . .
H17C H 0.544440 0.086966 0.837858 0.107 Uiso 1 1 calc R U . . .
C18 C 0.40681(19) 0.12636(17) 0.76983(14) 0.0497(7) Uani 1 1 d . . . . .
H18A H 0.375211 0.104378 0.742995 0.075 Uiso 1 1 calc R U . . .
H18B H 0.388929 0.187906 0.766050 0.075 Uiso 1 1 calc R U . . .
H18C H 0.389497 0.109114 0.816493 0.075 Uiso 1 1 calc R U . . .
C19 C 0.7220(2) -0.17566(15) 0.61055(13) 0.0441(7) Uani 1 1 d . . . . .
H19 H 0.745142 -0.131820 0.581498 0.053 Uiso 1 1 calc R U . . .
C20 C 0.6844(3) -0.22408(17) 0.56790(14) 0.0629(9) Uani 1 1 d . . . . .
H20A H 0.666731 -0.270634 0.594499 0.094 Uiso 1 1 calc R U . . .
H20B H 0.732422 -0.246369 0.528599 0.094 Uiso 1 1 calc R U . . .
H20C H 0.630515 -0.185638 0.553796 0.094 Uiso 1 1 calc R U . . .
C21 C 0.8042(2) -0.23737(19) 0.63743(16) 0.0703(10) Uani 1 1 d . . . . .
H21A H 0.829779 -0.205695 0.661749 0.105 Uiso 1 1 calc R U . . .
H21B H 0.852163 -0.265505 0.600022 0.105 Uiso 1 1 calc R U . . .
H21C H 0.782239 -0.279559 0.667342 0.105 Uiso 1 1 calc R U . . .
C22 C 0.62383(15) 0.22944(13) 0.49746(11) 0.0266(5) Uani 1 1 d . . . . .
C23 C 0.63557(17) 0.22714(14) 0.42703(11) 0.0316(5) Uani 1 1 d . . . . .
C24 C 0.5903(2) 0.29994(16) 0.39357(14) 0.0505(7) Uani 1 1 d . . . . .
H24 H 0.597132 0.299367 0.346777 0.061 Uiso 1 1 calc R U . . .
C25 C 0.5353(2) 0.37310(17) 0.42853(15) 0.0606(9) Uani 1 1 d . . . . .
H25 H 0.507303 0.421892 0.405119 0.073 Uiso 1 1 calc R U . . .
C26 C 0.5221(2) 0.37372(16) 0.49755(14) 0.0512(7) Uani 1 1 d . . . . .
H26 H 0.484121 0.422995 0.520720 0.061 Uiso 1 1 calc R U . . .
C27 C 0.56426(18) 0.30231(14) 0.53392(12) 0.0365(6) Uani 1 1 d . . . . .
C28 C 0.5438(2) 0.30430(16) 0.61029(13) 0.0524(8) Uani 1 1 d . . . . .
H28 H 0.557428 0.244687 0.627289 0.063 Uiso 1 1 calc R U . . .
C29 C 0.6061(3) 0.3457(3) 0.63487(18) 0.0876(13) Uani 1 1 d . . . . .
H29A H 0.670377 0.311243 0.622385 0.131 Uiso 1 1 calc R U . . .
H29B H 0.587495 0.350215 0.683377 0.131 Uiso 1 1 calc R U . . .
H29C H 0.600037 0.401992 0.614461 0.131 Uiso 1 1 calc R U . . .
C30 C 0.4421(2) 0.3490(2) 0.64155(16) 0.0699(10) Uani 1 1 d . . . . .
H30A H 0.429112 0.409513 0.631485 0.105 Uiso 1 1 calc R U . . .
H30B H 0.430637 0.339499 0.689873 0.105 Uiso 1 1 calc R U . . .
H30C H 0.401879 0.326414 0.623145 0.105 Uiso 1 1 calc R U . . .
C31 C 0.69442(17) 0.14861(14) 0.38602(11) 0.0345(6) Uani 1 1 d . . . . .
H31 H 0.718671 0.103022 0.417616 0.041 Uiso 1 1 calc R U . . .
C32 C 0.6350(2) 0.11654(17) 0.34939(13) 0.0489(7) Uani 1 1 d . . . . .
H32A H 0.580213 0.109410 0.381323 0.073 Uiso 1 1 calc R U . . .
H32B H 0.671325 0.062445 0.329107 0.073 Uiso 1 1 calc R U . . .
H32C H 0.615982 0.157561 0.314663 0.073 Uiso 1 1 calc R U . . .
C33 C 0.7781(2) 0.16621(18) 0.33565(13) 0.0509(7) Uani 1 1 d . . . . .
H33A H 0.756122 0.212013 0.304953 0.076 Uiso 1 1 calc R U . . .
H33B H 0.813769 0.115371 0.310448 0.076 Uiso 1 1 calc R U . . .
H33C H 0.817253 0.182374 0.359719 0.076 Uiso 1 1 calc R U . . .
C34 C 0.00792(14) 0.46375(13) 0.98052(10) 0.0219(4) Uani 1 1 d . . . . .
C35 C 0.00508(17) 0.32455(14) 0.97507(11) 0.0307(5) Uani 1 1 d . . . . .
H35 H -0.006614 0.274535 0.995802 0.037 Uiso 1 1 calc R U . . .
C36 C 0.03987(17) 0.32597(14) 0.90561(11) 0.0324(5) Uani 1 1 d . . . . .
H36 H 0.051307 0.278124 0.879774 0.039 Uiso 1 1 calc R U . . .
C37 C 0.05707(16) 0.40083(13) 0.87585(11) 0.0291(5) Uani 1 1 d . . . . .
H37 H 0.079570 0.403277 0.829109 0.035 Uiso 1 1 calc R U . . .
C38 C 0.33579(17) 0.56340(15) 0.75927(12) 0.0362(6) Uani 1 1 d . . . . .
H38A H 0.364288 0.592401 0.783470 0.054 Uiso 1 1 calc R U . . .
H38B H 0.347570 0.580085 0.712087 0.054 Uiso 1 1 calc R U . . .
H38C H 0.362126 0.502452 0.763925 0.054 Uiso 1 1 calc R U . . .
C39 C 0.23146(16) 0.58732(13) 0.78795(11) 0.0257(5) Uani 1 1 d . . . . .
C40 C 0.17249(16) 0.61764(13) 0.74225(11) 0.0267(5) Uani 1 1 d . . . . .
H40 H 0.202541 0.611950 0.696607 0.032 Uiso 1 1 calc R U . . .
C41 C 0.07530(16) 0.65516(13) 0.75490(10) 0.0258(5) Uani 1 1 d . . . . .
C42 C 0.03331(18) 0.69395(16) 0.69446(11) 0.0370(6) Uani 1 1 d . . . . .
H42A H -0.010417 0.664781 0.688952 0.055 Uiso 1 1 calc R U . . .
H42B H 0.082599 0.687872 0.654239 0.055 Uiso 1 1 calc R U . . .
H42C H 0.001166 0.753750 0.701916 0.055 Uiso 1 1 calc R U . . .
C43 C 0.26070(15) 0.56369(14) 0.90118(10) 0.0266(5) Uani 1 1 d . . . . .
C44 C 0.31029(16) 0.47966(14) 0.91786(11) 0.0319(5) Uani 1 1 d . . . . .
C45 C 0.36662(18) 0.46932(16) 0.96507(12) 0.0399(6) Uani 1 1 d . . . . .
H45 H 0.400712 0.414370 0.976184 0.048 Uiso 1 1 calc R U . . .
C46 C 0.37254(18) 0.53875(17) 0.99531(12) 0.0410(6) Uani 1 1 d . . . . .
H46 H 0.410769 0.530436 1.026331 0.049 Uiso 1 1 calc R U . . .
C47 C 0.32235(17) 0.62031(16) 0.98000(12) 0.0377(6) Uani 1 1 d . . . . .
H47 H 0.326626 0.666738 1.001126 0.045 Uiso 1 1 calc R U . . .
C48 C 0.26493(16) 0.63486(14) 0.93322(11) 0.0300(5) Uani 1 1 d . . . . .
C49 C 0.20886(18) 0.72546(14) 0.91807(13) 0.0369(6) Uani 1 1 d . . . . .
H49 H 0.151477 0.721697 0.906435 0.044 Uiso 1 1 calc R U . . .
C50 C 0.2616(2) 0.76548(17) 0.85720(14) 0.0565(8) Uani 1 1 d . . . . .
H50A H 0.318648 0.769904 0.866763 0.085 Uiso 1 1 calc R U . . .
H50B H 0.223029 0.821699 0.847875 0.085 Uiso 1 1 calc R U . . .
H50C H 0.276600 0.730191 0.818406 0.085 Uiso 1 1 calc R U . . .
C51 C 0.17838(19) 0.78435(16) 0.97893(14) 0.0473(7) Uani 1 1 d . . . . .
H51A H 0.151975 0.755588 1.018607 0.071 Uiso 1 1 calc R U . . .
H51B H 0.132048 0.836122 0.969974 0.071 Uiso 1 1 calc R U . . .
H51C H 0.231971 0.798281 0.986392 0.071 Uiso 1 1 calc R U . . .
C52 C 0.30579(19) 0.40047(15) 0.88701(13) 0.0411(6) Uani 1 1 d . . . . .
H52 H 0.266250 0.419190 0.853617 0.049 Uiso 1 1 calc R U . . .
C53 C 0.4038(2) 0.34770(17) 0.85010(15) 0.0562(8) Uani 1 1 d . . . . .
H53A H 0.432514 0.383960 0.817781 0.084 Uiso 1 1 calc R U . . .
H53B H 0.398018 0.301549 0.826884 0.084 Uiso 1 1 calc R U . . .
H53C H 0.442138 0.324583 0.882550 0.084 Uiso 1 1 calc R U . . .
C54 C 0.2610(2) 0.34434(17) 0.94126(15) 0.0540(8) Uani 1 1 d . . . . .
H54A H 0.300841 0.322087 0.972847 0.081 Uiso 1 1 calc R U . . .
H54B H 0.253413 0.297564 0.919887 0.081 Uiso 1 1 calc R U . . .
H54C H 0.200559 0.378271 0.964987 0.081 Uiso 1 1 calc R U . . .
C55 C -0.07838(16) 0.70867(13) 0.82644(10) 0.0257(5) Uani 1 1 d . . . . .
C56 C -0.14777(16) 0.67029(14) 0.82273(11) 0.0299(5) Uani 1 1 d . . . . .
C57 C -0.24010(18) 0.72140(15) 0.83058(12) 0.0381(6) Uani 1 1 d . . . . .
H57 H -0.286575 0.696876 0.827471 0.046 Uiso 1 1 calc R U . . .
C58 C -0.26441(18) 0.80815(16) 0.84296(13) 0.0409(6) Uani 1 1 d . . . . .
H58 H -0.326389 0.841872 0.846934 0.049 Uiso 1 1 calc R U . . .
C59 C -0.19614(18) 0.84425(15) 0.84935(12) 0.0374(6) Uani 1 1 d . . . . .
H59 H -0.213010 0.902302 0.858788 0.045 Uiso 1 1 calc R U . . .
C60 C -0.10288(17) 0.79590(14) 0.84201(11) 0.0305(5) Uani 1 1 d . . . . .
C61 C -0.03050(18) 0.83853(14) 0.85165(13) 0.0395(6) Uani 1 1 d . . . . .
H61 H 0.027412 0.793080 0.854729 0.047 Uiso 1 1 calc R U . . .
C62 C -0.0637(2) 0.88839(19) 0.91700(14) 0.0616(9) Uani 1 1 d . . . . .
H62A H -0.012631 0.905382 0.925835 0.092 Uiso 1 1 calc R U . . .
H62B H -0.084692 0.852756 0.953941 0.092 Uiso 1 1 calc R U . . .
H62C H -0.114612 0.938546 0.912517 0.092 Uiso 1 1 calc R U . . .
C63 C -0.0068(2) 0.8982(2) 0.79284(14) 0.0582(8) Uani 1 1 d . . . . .
H63A H -0.061899 0.944895 0.790108 0.087 Uiso 1 1 calc R U . . .
H63B H 0.014741 0.867104 0.751316 0.087 Uiso 1 1 calc R U . . .
H63C H 0.041741 0.920358 0.799846 0.087 Uiso 1 1 calc R U . . .
C64 C -0.12531(17) 0.57408(14) 0.81221(12) 0.0336(5) Uani 1 1 d . . . . .
H64 H -0.056978 0.548881 0.804669 0.040 Uiso 1 1 calc R U . . .
C65 C -0.17099(19) 0.53229(16) 0.87640(14) 0.0450(6) Uani 1 1 d . . . . .
H65A H -0.152051 0.546197 0.914868 0.068 Uiso 1 1 calc R U . . .
H65B H -0.151384 0.471111 0.871611 0.068 Uiso 1 1 calc R U . . .
H65C H -0.238200 0.553345 0.882998 0.068 Uiso 1 1 calc R U . . .
C66 C -0.15729(19) 0.55492(16) 0.75105(14) 0.0454(7) Uani 1 1 d . . . . .
H66A H -0.223998 0.580193 0.757022 0.068 Uiso 1 1 calc R U . . .
H66B H -0.142420 0.493908 0.746943 0.068 Uiso 1 1 calc R U . . .
H66C H -0.125592 0.578592 0.710658 0.068 Uiso 1 1 calc R U . . .
C67 C 0.07868(16) 0.27345(13) 0.71926(11) 0.0280(5) Uani 1 1 d . . . . .
C68 C 0.16452(16) 0.26513(14) 0.73620(11) 0.0306(5) Uani 1 1 d . . . . .
H68 H 0.193261 0.214149 0.756885 0.037 Uiso 1 1 calc R U . . .
C69 C 0.20890(18) 0.32969(16) 0.72352(12) 0.0385(6) Uani 1 1 d . . . . .
H69 H 0.266394 0.320774 0.735276 0.046 Uiso 1 1 calc R U . . .
C70 C 0.1687(2) 0.40635(16) 0.69386(13) 0.0447(7) Uani 1 1 d . . . . .
H70 H 0.198748 0.449235 0.684720 0.054 Uiso 1 1 calc R U . . .
C71 C 0.0827(2) 0.41849(15) 0.67787(13) 0.0446(7) Uani 1 1 d . . . . .
H71 H 0.053879 0.470343 0.658302 0.054 Uiso 1 1 calc R U . . .
C72 C 0.03878(19) 0.35346(15) 0.69089(12) 0.0383(6) Uani 1 1 d . . . . .
H72 H -0.019622 0.363666 0.680260 0.046 Uiso 1 1 calc R U . . .
C73 C 0.05074(16) 0.14932(14) 0.65445(11) 0.0290(5) Uani 1 1 d . . . . .
C74 C 0.05539(16) 0.19486(15) 0.59256(11) 0.0332(5) Uani 1 1 d . . . . .
H74 H 0.053824 0.252276 0.592149 0.040 Uiso 1 1 calc R U . . .
C75 C 0.06222(17) 0.15845(18) 0.53175(12) 0.0411(6) Uani 1 1 d . . . . .
H75 H 0.063834 0.191833 0.492012 0.049 Uiso 1 1 calc R U . . .
C76 C 0.06663(17) 0.07323(17) 0.52970(13) 0.0427(7) Uani 1 1 d . . . . .
H76 H 0.071446 0.048615 0.488916 0.051 Uiso 1 1 calc R U . . .
C77 C 0.06379(18) 0.02524(16) 0.58913(13) 0.0421(6) Uani 1 1 d . . . . .
H77 H 0.066851 -0.032450 0.588620 0.051 Uiso 1 1 calc R U . . .
C78 C 0.05638(17) 0.06238(15) 0.64993(12) 0.0351(6) Uani 1 1 d . . . . .
H78 H 0.055085 0.028318 0.689314 0.042 Uiso 1 1 calc R U . . .
C79 C -0.08588(16) 0.23293(13) 0.75307(11) 0.0287(5) Uani 1 1 d . . . . .
C80 C -0.14908(18) 0.20099(16) 0.73096(14) 0.0445(7) Uani 1 1 d . . . . .
H80 H -0.125237 0.159520 0.697715 0.053 Uiso 1 1 calc R U . . .
C81 C -0.2446(2) 0.22781(19) 0.75589(17) 0.0596(8) Uani 1 1 d . . . . .
H81 H -0.283594 0.204749 0.739172 0.071 Uiso 1 1 calc R U . . .
C82 C -0.2833(2) 0.28908(18) 0.80584(16) 0.0544(8) Uani 1 1 d . . . . .
H82 H -0.347840 0.306376 0.823680 0.065 Uiso 1 1 calc R U . . .
C83 C -0.22443(19) 0.32360(16) 0.82837(13) 0.0441(6) Uani 1 1 d . . . . .
H83 H -0.249006 0.365207 0.861503 0.053 Uiso 1 1 calc R U . . .
C84 C -0.12859(17) 0.29661(15) 0.80187(12) 0.0353(6) Uani 1 1 d . . . . .
H84 H -0.090442 0.322089 0.817250 0.042 Uiso 1 1 calc R U . . .
C85 C 0.06928(16) 0.12502(13) 0.78535(11) 0.0279(5) Uani 1 1 d . . . . .
C86 C 0.01970(18) 0.12105(14) 0.85240(11) 0.0329(5) Uani 1 1 d . . . . .
H86 H -0.041897 0.155954 0.864540 0.039 Uiso 1 1 calc R U . . .
C87 C 0.0585(2) 0.06727(15) 0.90158(12) 0.0424(6) Uani 1 1 d . . . . .
H87 H 0.023059 0.067106 0.945712 0.051 Uiso 1 1 calc R U . . .
C88 C 0.1493(2) 0.01401(15) 0.88536(14) 0.0456(7) Uani 1 1 d . . . . .
H88 H 0.175899 -0.021187 0.918508 0.055 Uiso 1 1 calc R U . . .
C89 C 0.19999(19) 0.01360(15) 0.81960(14) 0.0413(6) Uani 1 1 d . . . . .
H89 H 0.260790 -0.022977 0.807701 0.050 Uiso 1 1 calc R U . . .
C90 C 0.16030(17) 0.06782(14) 0.77108(12) 0.0343(5) Uani 1 1 d . . . . .
H90 H 0.195748 0.066232 0.726836 0.041 Uiso 1 1 calc R U . . .
Co1 Co 0.61283(2) 0.06063(2) 0.55510(2) 0.02147(8) Uani 1 1 d . . . . .
Co2 Co 0.06847(2) 0.58395(2) 0.88706(2) 0.02308(8) Uani 1 1 d . . . . .
N1 N 0.47378(12) 0.08253(10) 0.56152(8) 0.0219(4) Uani 1 1 d . . . . .
N2 N 0.37374(12) 0.02288(10) 0.51602(8) 0.0215(4) Uani 1 1 d . . . . .
N3 N 0.66644(12) 0.15505(10) 0.53483(8) 0.0231(4) Uani 1 1 d . . . . .
N4 N 0.66396(13) 0.01223(11) 0.63327(9) 0.0252(4) Uani 1 1 d . . . . .
N5 N 0.04228(13) 0.46995(11) 0.91238(8) 0.0244(4) Uani 1 1 d . . . . .
N6 N -0.01237(12) 0.39237(10) 1.01352(8) 0.0242(4) Uani 1 1 d . . . . .
N7 N 0.19922(12) 0.57912(10) 0.85472(8) 0.0235(4) Uani 1 1 d . . . . .
N8 N 0.01886(13) 0.65813(11) 0.81665(8) 0.0238(4) Uani 1 1 d . . . . .
O1A O 0.5138(3) 0.6490(3) 0.7606(2) 0.0662(9) Uani 0.5 1 d D U P A 1
C91A C 0.5265(6) 0.6225(4) 0.8268(3) 0.0664(12) Uani 0.5 1 d D U P A 1
H91A H 0.465833 0.633871 0.858418 0.080 Uiso 0.5 1 calc R U P A 1
H91B H 0.563106 0.654297 0.840854 0.080 Uiso 0.5 1 calc R U P A 1
C92A C 0.5765(7) 0.5284(4) 0.8273(5) 0.0640(13) Uani 0.5 1 d D U P A 1
H92A H 0.537399 0.496915 0.857010 0.077 Uiso 0.5 1 calc R U P A 1
H92B H 0.634881 0.517522 0.842291 0.077 Uiso 0.5 1 calc R U P A 1
C93A C 0.596(3) 0.5027(9) 0.7535(7) 0.0641(13) Uani 0.5 1 d . U P A 1
H93A H 0.657802 0.462996 0.739483 0.077 Uiso 0.5 1 calc R U P A 1
H93B H 0.548929 0.477196 0.746339 0.077 Uiso 0.5 1 calc R U P A 1
C94A C 0.5880(8) 0.5871(6) 0.7173(4) 0.0644(13) Uani 0.5 1 d . U P A 1
H94A H 0.646855 0.601378 0.709767 0.077 Uiso 0.5 1 calc R U P A 1
H94B H 0.572566 0.585856 0.673683 0.077 Uiso 0.5 1 calc R U P A 1
O1 O 0.5849(3) 0.6412(3) 0.7926(2) 0.0664(9) Uani 0.5 1 d D U P B 2
C91 C 0.5429(5) 0.5998(4) 0.8503(3) 0.0652(12) Uani 0.5 1 d D U P B 2
H91C H 0.475656 0.627096 0.862668 0.078 Uiso 0.5 1 calc R U P B 2
H91D H 0.570130 0.601555 0.888567 0.078 Uiso 0.5 1 calc R U P B 2
C92 C 0.5627(8) 0.5093(5) 0.8299(5) 0.0639(13) Uani 0.5 1 d D U P B 2
H92C H 0.506509 0.490429 0.843550 0.077 Uiso 0.5 1 calc R U P B 2
H92D H 0.611506 0.471080 0.850589 0.077 Uiso 0.5 1 calc R U P B 2
C93 C 0.595(3) 0.5103(9) 0.7541(6) 0.0644(13) Uani 0.5 1 d D U P B 2
H93C H 0.660334 0.477744 0.740423 0.077 Uiso 0.5 1 calc R U P B 2
H93D H 0.557380 0.485923 0.733380 0.077 Uiso 0.5 1 calc R U P B 2
C94 C 0.5811(9) 0.6030(6) 0.7337(4) 0.0633(12) Uani 0.5 1 d D U P B 2
H94C H 0.630711 0.609793 0.695654 0.076 Uiso 0.5 1 calc R U P B 2
H94D H 0.520805 0.628003 0.721432 0.076 Uiso 0.5 1 calc R U P B 2


_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
B1 C85 1.642(3) . ?
B1 C79 1.640(3) . ?
B1 C73 1.649(3) . ?
B1 C67 1.657(3) . ?
C1 N2 1.362(3) . ?
C1 N1 1.376(2) . ?
C1 C1 1.408(4) 2_656 ?
C2 N1 1.340(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 N2 1.334(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.508(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N3 1.340(3) . ?
C6 C7 1.395(3) . ?
C7 C8 1.399(3) . ?
C7 H7 0.9300 . ?
C8 N4 1.337(3) . ?
C8 C9 1.511(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.403(3) . ?
C10 C15 1.402(3) . ?
C10 N4 1.441(3) . ?
C11 C12 1.391(3) . ?
C11 C19 1.516(3) . ?
C12 C13 1.373(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.519(3) . ?
C16 C18 1.521(4) . ?
C16 C17 1.524(4) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.528(4) . ?
C19 C21 1.533(4) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.399(3) . ?
C22 C27 1.408(3) . ?
C22 N3 1.436(3) . ?
C23 C24 1.390(3) . ?
C23 C31 1.514(3) . ?
C24 C25 1.381(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.366(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.507(3) . ?
C28 C30 1.512(4) . ?
C28 C29 1.512(5) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C33 1.520(4) . ?
C31 C32 1.525(3) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N5 1.363(3) . ?
C34 N6 1.371(3) . ?
C34 C34 1.412(4) 2_567 ?
C35 N6 1.337(3) . ?
C35 C36 1.383(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.382(3) . ?
C36 H36 0.9300 . ?
C37 N5 1.339(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.504(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 N7 1.336(3) . ?
C39 C40 1.399(3) . ?
C40 C41 1.396(3) . ?
C40 H40 0.9300 . ?
C41 N8 1.337(3) . ?
C41 C42 1.516(3) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C48 1.407(3) . ?
C43 C44 1.408(3) . ?
C43 N7 1.437(3) . ?
C44 C45 1.399(3) . ?
C44 C52 1.513(3) . ?
C45 C46 1.373(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.372(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.397(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.516(3) . ?
C49 C50 1.516(4) . ?
C49 C51 1.530(3) . ?
C49 H49 0.9800 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.536(4) . ?
C52 C54 1.535(4) . ?
C52 H52 0.9800 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C60 1.405(3) . ?
C55 C56 1.403(3) . ?
C55 N8 1.443(3) . ?
C56 C57 1.386(3) . ?
C56 C64 1.528(3) . ?
C57 C58 1.383(3) . ?
C57 H57 0.9300 . ?
C58 C59 1.378(3) . ?
C58 H58 0.9300 . ?
C59 C60 1.386(3) . ?
C59 H59 0.9300 . ?
C60 C61 1.528(3) . ?
C61 C62 1.519(4) . ?
C61 C63 1.516(4) . ?
C61 H61 0.9800 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C66 1.524(3) . ?
C64 C65 1.530(3) . ?
C64 H64 0.9800 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.397(3) . ?
C67 C72 1.399(3) . ?
C68 C69 1.391(3) . ?
C68 H68 0.9300 . ?
C69 C70 1.371(4) . ?
C69 H69 0.9300 . ?
C70 C71 1.379(4) . ?
C70 H70 0.9300 . ?
C71 C72 1.393(3) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.397(3) . ?
C73 C78 1.407(3) . ?
C74 C75 1.386(3) . ?
C74 H74 0.9300 . ?
C75 C76 1.377(4) . ?
C75 H75 0.9300 . ?
C76 C77 1.375(4) . ?
C76 H76 0.9300 . ?
C77 C78 1.389(3) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 C80 1.398(3) . ?
C79 C84 1.401(3) . ?
C80 C81 1.373(4) . ?
C80 H80 0.9300 . ?
C81 C82 1.387(4) . ?
C81 H81 0.9300 . ?
C82 C83 1.372(4) . ?
C82 H82 0.9300 . ?
C83 C84 1.382(3) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C86 1.397(3) . ?
C85 C90 1.403(3) . ?
C86 C87 1.386(3) . ?
C86 H86 0.9300 . ?
C87 C88 1.379(4) . ?
C87 H87 0.9300 . ?
C88 C89 1.374(4) . ?
C88 H88 0.9300 . ?
C89 C90 1.385(3) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
Co1 N3 1.9238(17) . ?
Co1 N4 1.9310(16) . ?
Co1 N2 2.0080(16) 2_656 ?
Co1 N1 2.0194(17) . ?
Co2 N8 1.9288(16) . ?
Co2 N7 1.9291(18) . ?
Co2 N5 2.0163(17) . ?
Co2 N6 2.0182(17) 2_567 ?
O1A C91A 1.410(5) . ?
O1A C94A 1.443(10) . ?
C91A C92A 1.498(6) . ?
C91A H91A 0.9700 . ?
C91A H91B 0.9700 . ?
C92A C93A 1.528(14) . ?
C92A H92A 0.9700 . ?
C92A H92B 0.9700 . ?
C93A C94A 1.487(10) . ?
C93A H93A 0.9700 . ?
C93A H93B 0.9700 . ?
C94A H94A 0.9700 . ?
C94A H94B 0.9700 . ?
O1 C91 1.413(5) . ?
O1 C94 1.416(6) . ?
C91 C92 1.493(6) . ?
C91 H91C 0.9700 . ?
C91 H91D 0.9700 . ?
C92 C93 1.498(7) . ?
C92 H92C 0.9700 . ?
C92 H92D 0.9700 . ?
C93 C94 1.496(6) . ?
C93 H93C 0.9700 . ?
C93 H93D 0.9700 . ?
C94 H94C 0.9700 . ?
C94 H94D 0.9700 . ?

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
C85 B1 C79 109.25(19) . . ?
C85 B1 C73 111.17(17) . . ?
C79 B1 C73 107.46(17) . . ?
C85 B1 C67 109.04(18) . . ?
C79 B1 C67 110.41(17) . . ?
C73 B1 C67 109.50(19) . . ?
N2 C1 N1 124.30(18) . . ?
N2 C1 C1 118.3(2) . 2_656 ?
N1 C1 C1 117.4(2) . 2_656 ?
N1 C2 C3 122.79(19) . . ?
N1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C2 C3 C4 117.7(2) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
N2 C4 C3 121.9(2) . . ?
N2 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 123.1(2) . . ?
N3 C6 C5 119.8(2) . . ?
C7 C6 C5 117.1(2) . . ?
C6 C7 C8 130.1(2) . . ?
C6 C7 H7 115.0 . . ?
C8 C7 H7 115.0 . . ?
N4 C8 C7 123.40(19) . . ?
N4 C8 C9 120.4(2) . . ?
C7 C8 C9 116.2(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 120.7(2) . . ?
C11 C10 N4 120.5(2) . . ?
C15 C10 N4 118.63(19) . . ?
C12 C11 C10 118.0(2) . . ?
C12 C11 C19 118.4(2) . . ?
C10 C11 C19 123.5(2) . . ?
C13 C12 C11 121.6(2) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 121.1(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C10 118.6(2) . . ?
C14 C15 C16 119.8(2) . . ?
C10 C15 C16 121.7(2) . . ?
C15 C16 C18 112.7(2) . . ?
C15 C16 C17 110.1(2) . . ?
C18 C16 C17 110.0(2) . . ?
C15 C16 H16 107.9 . . ?
C18 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
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 . . ?
C11 C19 C20 110.9(2) . . ?
C11 C19 C21 110.4(2) . . ?
C20 C19 C21 110.2(2) . . ?
C11 C19 H19 108.4 . . ?
C20 C19 H19 108.4 . . ?
C21 C19 H19 108.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.8(2) . . ?
C23 C22 N3 120.61(19) . . ?
C27 C22 N3 118.40(19) . . ?
C24 C23 C22 118.3(2) . . ?
C24 C23 C31 118.8(2) . . ?
C22 C23 C31 122.86(19) . . ?
C25 C24 C23 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.5(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 118.2(2) . . ?
C26 C27 C28 119.6(2) . . ?
C22 C27 C28 122.2(2) . . ?
C27 C28 C30 113.2(2) . . ?
C27 C28 C29 111.9(3) . . ?
C30 C28 C29 109.0(2) . . ?
C27 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C33 111.5(2) . . ?
C23 C31 C32 111.0(2) . . ?
C33 C31 C32 110.4(2) . . ?
C23 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 N6 124.58(18) . . ?
N5 C34 C34 117.4(2) . 2_567 ?
N6 C34 C34 118.1(2) . 2_567 ?
N6 C35 C36 122.5(2) . . ?
N6 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C37 117.8(2) . . ?
C35 C36 H36 121.1 . . ?
C37 C36 H36 121.1 . . ?
N5 C37 C36 121.9(2) . . ?
N5 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N7 C39 C40 123.1(2) . . ?
N7 C39 C38 119.56(19) . . ?
C40 C39 C38 117.33(19) . . ?
C41 C40 C39 129.7(2) . . ?
C41 C40 H40 115.2 . . ?
C39 C40 H40 115.2 . . ?
N8 C41 C40 123.53(19) . . ?
N8 C41 C42 119.4(2) . . ?
C40 C41 C42 117.0(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 120.75(19) . . ?
C48 C43 N7 117.90(18) . . ?
C44 C43 N7 121.21(18) . . ?
C45 C44 C43 118.1(2) . . ?
C45 C44 C52 118.7(2) . . ?
C43 C44 C52 123.20(19) . . ?
C46 C45 C44 121.3(2) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 120.3(2) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C48 121.1(2) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C43 118.4(2) . . ?
C47 C48 C49 120.1(2) . . ?
C43 C48 C49 121.49(19) . . ?
C48 C49 C50 111.7(2) . . ?
C48 C49 C51 113.2(2) . . ?
C50 C49 C51 110.0(2) . . ?
C48 C49 H49 107.2 . . ?
C50 C49 H49 107.2 . . ?
C51 C49 H49 107.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C44 C52 C53 111.3(2) . . ?
C44 C52 C54 111.1(2) . . ?
C53 C52 C54 110.0(2) . . ?
C44 C52 H52 108.1 . . ?
C53 C52 H52 108.1 . . ?
C54 C52 H52 108.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 120.6(2) . . ?
C60 C55 N8 119.14(19) . . ?
C56 C55 N8 120.23(19) . . ?
C57 C56 C55 118.6(2) . . ?
C57 C56 C64 119.2(2) . . ?
C55 C56 C64 122.2(2) . . ?
C58 C57 C56 121.3(2) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C59 C58 C57 119.5(2) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C58 C59 C60 121.4(2) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C59 C60 C55 118.5(2) . . ?
C59 C60 C61 119.3(2) . . ?
C55 C60 C61 122.2(2) . . ?
C62 C61 C63 108.9(2) . . ?
C62 C61 C60 111.5(2) . . ?
C63 C61 C60 112.65(19) . . ?
C62 C61 H61 107.9 . . ?
C63 C61 H61 107.9 . . ?
C60 C61 H61 107.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C66 C64 C56 112.62(19) . . ?
C66 C64 C65 110.0(2) . . ?
C56 C64 C65 109.5(2) . . ?
C66 C64 H64 108.2 . . ?
C56 C64 H64 108.2 . . ?
C65 C64 H64 108.2 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 114.6(2) . . ?
C68 C67 B1 123.76(19) . . ?
C72 C67 B1 121.6(2) . . ?
C69 C68 C67 122.9(2) . . ?
C69 C68 H68 118.5 . . ?
C67 C68 H68 118.5 . . ?
C70 C69 C68 120.6(2) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C69 C70 C71 118.6(2) . . ?
C69 C70 H70 120.7 . . ?
C71 C70 H70 120.7 . . ?
C70 C71 C72 120.3(2) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C71 C72 C67 122.9(2) . . ?
C71 C72 H72 118.5 . . ?
C67 C72 H72 118.5 . . ?
C74 C73 C78 114.5(2) . . ?
C74 C73 B1 123.34(19) . . ?
C78 C73 B1 121.8(2) . . ?
C75 C74 C73 123.0(2) . . ?
C75 C74 H74 118.5 . . ?
C73 C74 H74 118.5 . . ?
C76 C75 C74 120.5(2) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C77 C76 C75 118.7(2) . . ?
C77 C76 H76 120.6 . . ?
C75 C76 H76 120.6 . . ?
C76 C77 C78 120.4(2) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C77 C78 C73 122.8(2) . . ?
C77 C78 H78 118.6 . . ?
C73 C78 H78 118.6 . . ?
C80 C79 C84 114.2(2) . . ?
C80 C79 B1 123.2(2) . . ?
C84 C79 B1 122.53(19) . . ?
C81 C80 C79 123.2(2) . . ?
C81 C80 H80 118.4 . . ?
C79 C80 H80 118.4 . . ?
C80 C81 C82 120.4(3) . . ?
C80 C81 H81 119.8 . . ?
C82 C81 H81 119.8 . . ?
C83 C82 C81 118.6(3) . . ?
C83 C82 H82 120.7 . . ?
C81 C82 H82 120.7 . . ?
C82 C83 C84 120.1(2) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C79 123.5(2) . . ?
C83 C84 H84 118.3 . . ?
C79 C84 H84 118.3 . . ?
C86 C85 C90 114.6(2) . . ?
C86 C85 B1 123.5(2) . . ?
C90 C85 B1 121.7(2) . . ?
C87 C86 C85 122.8(2) . . ?
C87 C86 H86 118.6 . . ?
C85 C86 H86 118.6 . . ?
C88 C87 C86 120.3(2) . . ?
C88 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C87 C88 C89 119.2(2) . . ?
C87 C88 H88 120.4 . . ?
C89 C88 H88 120.4 . . ?
C88 C89 C90 119.8(2) . . ?
C88 C89 H89 120.1 . . ?
C90 C89 H89 120.1 . . ?
C89 C90 C85 123.3(2) . . ?
C89 C90 H90 118.4 . . ?
C85 C90 H90 118.4 . . ?
N3 Co1 N4 98.97(7) . . ?
N3 Co1 N2 121.76(7) . 2_656 ?
N4 Co1 N2 115.95(7) . 2_656 ?
N3 Co1 N1 119.30(7) . . ?
N4 Co1 N1 118.73(7) . . ?
N2 Co1 N1 83.68(7) 2_656 . ?
N8 Co2 N7 98.45(7) . . ?
N8 Co2 N5 122.04(7) . . ?
N7 Co2 N5 115.66(7) . . ?
N8 Co2 N6 121.89(7) . 2_567 ?
N7 Co2 N6 116.98(7) . 2_567 ?
N5 Co2 N6 83.36(7) . 2_567 ?
C2 N1 C1 115.99(18) . . ?
C2 N1 Co1 133.97(14) . . ?
C1 N1 Co1 109.97(13) . . ?
C4 N2 C1 117.35(17) . . ?
C4 N2 Co1 132.18(14) . 2_656 ?
C1 N2 Co1 110.37(13) . 2_656 ?
C6 N3 C22 120.62(17) . . ?
C6 N3 Co1 118.51(14) . . ?
C22 N3 Co1 120.75(13) . . ?
C8 N4 C10 122.61(17) . . ?
C8 N4 Co1 118.72(15) . . ?
C10 N4 Co1 118.54(13) . . ?
C37 N5 C34 116.92(18) . . ?
C37 N5 Co2 132.10(15) . . ?
C34 N5 Co2 110.86(13) . . ?
C35 N6 C34 116.27(17) . . ?
C35 N6 Co2 133.53(15) . 2_567 ?
C34 N6 Co2 110.15(12) . 2_567 ?
C39 N7 C43 121.16(18) . . ?
C39 N7 Co2 118.18(14) . . ?
C43 N7 Co2 120.62(14) . . ?
C41 N8 C55 119.49(17) . . ?
C41 N8 Co2 117.72(14) . . ?
C55 N8 Co2 122.44(13) . . ?
C91A O1A C94A 104.2(6) . . ?
O1A C91A C92A 109.1(6) . . ?
O1A C91A H91A 109.9 . . ?
C92A C91A H91A 109.9 . . ?
O1A C91A H91B 109.9 . . ?
C92A C91A H91B 109.9 . . ?
H91A C91A H91B 108.3 . . ?
C91A C92A C93A 104.2(11) . . ?
C91A C92A H92A 110.9 . . ?
C93A C92A H92A 110.9 . . ?
C91A C92A H92B 110.9 . . ?
C93A C92A H92B 110.9 . . ?
H92A C92A H92B 108.9 . . ?
C94A C93A C92A 101.5(11) . . ?
C94A C93A H93A 111.5 . . ?
C92A C93A H93A 111.5 . . ?
C94A C93A H93B 111.5 . . ?
C92A C93A H93B 111.5 . . ?
H93A C93A H93B 109.3 . . ?
O1A C94A C93A 105.9(11) . . ?
O1A C94A H94A 110.5 . . ?
C93A C94A H94A 110.5 . . ?
O1A C94A H94B 110.5 . . ?
C93A C94A H94B 110.5 . . ?
H94A C94A H94B 108.7 . . ?
C91 O1 C94 108.4(6) . . ?
O1 C91 C92 105.3(6) . . ?
O1 C91 H91C 110.7 . . ?
C92 C91 H91C 110.7 . . ?
O1 C91 H91D 110.7 . . ?
C92 C91 H91D 110.7 . . ?
H91C C91 H91D 108.8 . . ?
C91 C92 C93 105.3(8) . . ?
C91 C92 H92C 110.7 . . ?
C93 C92 H92C 110.7 . . ?
C91 C92 H92D 110.7 . . ?
C93 C92 H92D 110.7 . . ?
H92C C92 H92D 108.8 . . ?
C94 C93 C92 105.4(10) . . ?
C94 C93 H93C 110.7 . . ?
C92 C93 H93C 110.7 . . ?
C94 C93 H93D 110.7 . . ?
C92 C93 H93D 110.7 . . ?
H93C C93 H93D 108.8 . . ?
O1 C94 C93 103.7(10) . . ?
O1 C94 H94C 111.0 . . ?
C93 C94 H94C 111.0 . . ?
O1 C94 H94D 111.0 . . ?
C93 C94 H94D 111.0 . . ?
H94C C94 H94D 109.0 . . ?

_refine_diff_density_max         0.268
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.045



