# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_CCDC-2090593
_database_code_depnum_ccdc_archive 'CCDC 2090593'
_audit_update_record             
;
2021-06-18 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H48 Co N10, 2(C24 H20 B)'
_chemical_formula_sum            'C69 H88 B2 Co N10'
_chemical_formula_weight         1138.04

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'
B B 0.0013 0.0007 '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                   17.8342(17)
_cell_length_b                   19.1569(18)
_cell_length_c                   18.2002(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.831(5)
_cell_angle_gamma                90
_cell_volume                     6214.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    159628
_cell_measurement_theta_min      1.544
_cell_measurement_theta_max      32.826

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             2436
_exptl_transmission_factor_min   0.654
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.326
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            159628
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.544
_diffrn_reflns_theta_max         32.826
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22747
_reflns_number_gt                16027
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0418P)²+3.2469P] 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         22747
_refine_ls_number_parameters     751
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Co1 Co 0.48229(2) 0.22418(2) 0.29952(2) 0.01695(5) Uani 1 1 d . . . . .
N1 N 0.38390(7) 0.18729(7) 0.34188(6) 0.0206(2) Uani 1 1 d . . . . .
N2 N 0.52335(6) 0.21890(6) 0.40161(6) 0.0184(2) Uani 1 1 d . . . . .
N3 N 0.48267(7) 0.13779(6) 0.23895(6) 0.0190(2) Uani 1 1 d . . . . .
N4 N 0.41986(7) 0.30336(7) 0.26367(7) 0.0218(2) Uani 1 1 d . . . . .
N5 N 0.65200(7) 0.20777(7) 0.38883(7) 0.0251(3) Uani 1 1 d . . . . .
N6 N 0.60854(7) 0.24865(7) 0.49873(7) 0.0246(3) Uani 1 1 d . . . . .
N7 N 0.53838(8) 0.04751(7) 0.17067(7) 0.0233(2) Uani 1 1 d . . . . .
N8 N 0.56684(7) 0.16308(7) 0.14753(7) 0.0234(2) Uani 1 1 d . . . . .
N9 N 0.39700(8) 0.38162(7) 0.16511(8) 0.0303(3) Uani 1 1 d . . . . .
N10 N 0.50442(8) 0.39128(7) 0.23941(7) 0.0265(3) Uani 1 1 d . . . . .
B1 B 0.74279(9) 0.48882(9) 0.57464(9) 0.0227(3) Uani 1 1 d . . . . .
B2 B 0.75864(9) 0.43340(9) 0.07910(9) 0.0205(3) Uani 1 1 d . . . . .
C1 C 0.40325(8) 0.16155(8) 0.41727(7) 0.0218(3) Uani 1 1 d . . . . .
H1A H 0.423424 0.113493 0.414768 0.026 Uiso 1 1 calc R U . . .
H1B H 0.357721 0.160603 0.446984 0.026 Uiso 1 1 calc R U . . .
C2 C 0.46160(8) 0.20979(8) 0.45292(8) 0.0216(3) Uani 1 1 d . . . . .
H2A H 0.438695 0.255573 0.463775 0.026 Uiso 1 1 calc R U . . .
H2B H 0.481070 0.189308 0.499687 0.026 Uiso 1 1 calc R U . . .
C3 C 0.35837(8) 0.13163(8) 0.29046(8) 0.0244(3) Uani 1 1 d . . . . .
H3A H 0.332044 0.152810 0.247240 0.029 Uiso 1 1 calc R U . . .
H3B H 0.322643 0.100565 0.315137 0.029 Uiso 1 1 calc R U . . .
C4 C 0.42481(8) 0.08934(8) 0.26543(8) 0.0229(3) Uani 1 1 d . . . . .
H4A H 0.445679 0.061151 0.306833 0.027 Uiso 1 1 calc R U . . .
H4B H 0.408614 0.057178 0.225405 0.027 Uiso 1 1 calc R U . . .
C5 C 0.33097(9) 0.24709(9) 0.34232(9) 0.0288(3) Uani 1 1 d . . . . .
H5A H 0.341874 0.276775 0.385894 0.035 Uiso 1 1 calc R U . . .
H5B H 0.278858 0.229713 0.345085 0.035 Uiso 1 1 calc R U . . .
C6 C 0.33920(8) 0.28964(9) 0.27266(10) 0.0309(4) Uani 1 1 d . . . . .
H6A H 0.318433 0.263493 0.229723 0.037 Uiso 1 1 calc R U . . .
H6B H 0.311512 0.334227 0.276409 0.037 Uiso 1 1 calc R U . . .
C7 C 0.59289(8) 0.22538(7) 0.42941(8) 0.0194(2) Uani 1 1 d . . . . .
C8 C 0.72042(11) 0.24922(13) 0.39228(13) 0.0495(6) Uani 1 1 d . . . . .
H8A H 0.714580 0.287831 0.426951 0.074 Uiso 1 1 calc R U . . .
H8B H 0.730143 0.267971 0.343400 0.074 Uiso 1 1 calc R U . . .
H8C H 0.762601 0.219760 0.408805 0.074 Uiso 1 1 calc R U . . .
C9 C 0.64590(9) 0.15955(10) 0.32760(9) 0.0300(3) Uani 1 1 d . . . . .
H9A H 0.602806 0.128651 0.334005 0.045 Uiso 1 1 calc R U . . .
H9B H 0.691814 0.131580 0.325705 0.045 Uiso 1 1 calc R U . . .
H9C H 0.638970 0.185796 0.281666 0.045 Uiso 1 1 calc R U . . .
C10 C 0.67231(10) 0.22256(10) 0.54298(10) 0.0356(4) Uani 1 1 d . . . . .
H10A H 0.691091 0.179515 0.521033 0.053 Uiso 1 1 calc R U . . .
H10B H 0.656402 0.212934 0.593022 0.053 Uiso 1 1 calc R U . . .
H10C H 0.712235 0.257735 0.544591 0.053 Uiso 1 1 calc R U . . .
C11 C 0.56569(10) 0.30434(9) 0.53226(9) 0.0319(4) Uani 1 1 d . . . . .
H11A H 0.532222 0.325823 0.494967 0.048 Uiso 1 1 calc R U . . .
H11B H 0.600181 0.339688 0.552670 0.048 Uiso 1 1 calc R U . . .
H11C H 0.535852 0.284945 0.571681 0.048 Uiso 1 1 calc R U . . .
C12 C 0.52819(8) 0.11586(8) 0.18768(7) 0.0193(3) Uani 1 1 d . . . . .
C13 C 0.64301(9) 0.14875(10) 0.12369(10) 0.0323(4) Uani 1 1 d . . . . .
H13A H 0.660800 0.104711 0.145392 0.048 Uiso 1 1 calc R U . . .
H13B H 0.676438 0.186766 0.139767 0.048 Uiso 1 1 calc R U . . .
H13C H 0.642727 0.145181 0.069969 0.048 Uiso 1 1 calc R U . . .
C14 C 0.54502(11) 0.23574(9) 0.14351(10) 0.0328(4) Uani 1 1 d . . . . .
H14A H 0.490288 0.239366 0.145231 0.049 Uiso 1 1 calc R U . . .
H14B H 0.561927 0.255925 0.097423 0.049 Uiso 1 1 calc R U . . .
H14C H 0.568048 0.261140 0.185168 0.049 Uiso 1 1 calc R U . . .
C15 C 0.54729(10) 0.02433(9) 0.09491(8) 0.0292(3) Uani 1 1 d . . . . .
H15A H 0.532141 0.061933 0.061073 0.044 Uiso 1 1 calc R U . . .
H15B H 0.515764 -0.016770 0.085296 0.044 Uiso 1 1 calc R U . . .
H15C H 0.599931 0.012301 0.087577 0.044 Uiso 1 1 calc R U . . .
C16 C 0.54777(11) -0.00653(9) 0.22699(9) 0.0314(3) Uani 1 1 d . . . . .
H16A H 0.555359 0.015476 0.275264 0.047 Uiso 1 1 calc R U . . .
H16B H 0.591462 -0.035369 0.216251 0.047 Uiso 1 1 calc R U . . .
H16C H 0.502781 -0.035892 0.227179 0.047 Uiso 1 1 calc R U . . .
C17 C 0.43949(8) 0.35749(8) 0.22318(8) 0.0224(3) Uani 1 1 d . . . . .
C18 C 0.55158(11) 0.41914(10) 0.18210(11) 0.0399(4) Uani 1 1 d . . . . .
H18A H 0.530006 0.406563 0.133698 0.060 Uiso 1 1 calc R U . . .
H18B H 0.602159 0.399465 0.187746 0.060 Uiso 1 1 calc R U . . .
H18C H 0.554192 0.470081 0.186423 0.060 Uiso 1 1 calc R U . . .
C19 C 0.53987(11) 0.38728(10) 0.31234(10) 0.0366(4) Uani 1 1 d . . . . .
H19A H 0.501615 0.378388 0.348668 0.055 Uiso 1 1 calc R U . . .
H19B H 0.565255 0.431506 0.323812 0.055 Uiso 1 1 calc R U . . .
H19C H 0.576634 0.349239 0.313707 0.055 Uiso 1 1 calc R U . . .
C20 C 0.39311(14) 0.45505(11) 0.14415(13) 0.0503(6) Uani 1 1 d . . . . .
H20A H 0.419194 0.483370 0.181817 0.075 Uiso 1 1 calc R U . . .
H20B H 0.340476 0.469588 0.139636 0.075 Uiso 1 1 calc R U . . .
H20C H 0.417041 0.461538 0.096902 0.075 Uiso 1 1 calc R U . . .
C21 C 0.35295(12) 0.33513(11) 0.11741(10) 0.0427(5) Uani 1 1 d . . . . .
H21A H 0.366994 0.286617 0.127986 0.064 Uiso 1 1 calc R U . . .
H21B H 0.362729 0.345796 0.065933 0.064 Uiso 1 1 calc R U . . .
H21C H 0.299485 0.341686 0.126212 0.064 Uiso 1 1 calc R U . . .
C22 C 0.69111(8) 0.44267(8) 0.63071(8) 0.0236(3) Uani 1 1 d . . . . .
C23 C 0.71129(9) 0.37625(9) 0.65705(8) 0.0272(3) Uani 1 1 d . . . . .
H23 H 0.756612 0.356025 0.641114 0.033 Uiso 1 1 calc R U . . .
C24 C 0.66785(10) 0.33852(10) 0.70558(9) 0.0333(4) Uani 1 1 d . . . . .
H24 H 0.684507 0.294214 0.722924 0.040 Uiso 1 1 calc R U . . .
C25 C 0.60042(10) 0.36558(11) 0.72853(9) 0.0362(4) Uani 1 1 d . . . . .
H25 H 0.570286 0.339993 0.761168 0.043 Uiso 1 1 calc R U . . .
C26 C 0.57783(10) 0.43049(11) 0.70305(9) 0.0349(4) Uani 1 1 d . . . . .
H26 H 0.531293 0.449354 0.717498 0.042 Uiso 1 1 calc R U . . .
C27 C 0.62290(9) 0.46839(10) 0.65634(9) 0.0305(3) Uani 1 1 d . . . . .
H27 H 0.606851 0.513565 0.641127 0.037 Uiso 1 1 calc R U . . .
C28 C 0.79229(9) 0.43725(8) 0.52192(8) 0.0241(3) Uani 1 1 d . . . . .
C29 C 0.77668(9) 0.42737(9) 0.44647(8) 0.0271(3) Uani 1 1 d . . . . .
H29 H 0.734790 0.450878 0.424446 0.033 Uiso 1 1 calc R U . . .
C30 C 0.81984(10) 0.38466(9) 0.40247(9) 0.0326(4) Uani 1 1 d . . . . .
H30 H 0.807549 0.380576 0.351472 0.039 Uiso 1 1 calc R U . . .
C31 C 0.88017(10) 0.34830(9) 0.43224(10) 0.0340(4) Uani 1 1 d . . . . .
H31 H 0.908830 0.318201 0.402596 0.041 Uiso 1 1 calc R U . . .
C32 C 0.89814(10) 0.35662(10) 0.50652(10) 0.0343(4) Uani 1 1 d . . . . .
H32 H 0.939645 0.332153 0.528050 0.041 Uiso 1 1 calc R U . . .
C33 C 0.85573(9) 0.40057(9) 0.54953(9) 0.0291(3) Uani 1 1 d . . . . .
H33 H 0.870127 0.406165 0.599895 0.035 Uiso 1 1 calc R U . . .
C34 C 0.68777(8) 0.53786(8) 0.52139(8) 0.0241(3) Uani 1 1 d . . . . .
C35 C 0.62110(9) 0.51065(9) 0.48912(9) 0.0297(3) Uani 1 1 d . . . . .
H35 H 0.606592 0.464511 0.501498 0.036 Uiso 1 1 calc R U . . .
C36 C 0.57554(9) 0.54840(10) 0.43989(9) 0.0326(4) Uani 1 1 d . . . . .
H36 H 0.530804 0.528014 0.419939 0.039 Uiso 1 1 calc R U . . .
C37 C 0.59513(9) 0.61531(10) 0.41996(9) 0.0311(4) Uani 1 1 d . . . . .
H37 H 0.564704 0.640846 0.385630 0.037 Uiso 1 1 calc R U . . .
C38 C 0.65987(10) 0.64475(9) 0.45078(9) 0.0307(3) Uani 1 1 d . . . . .
H38 H 0.673948 0.690834 0.437755 0.037 Uiso 1 1 calc R U . . .
C39 C 0.70427(9) 0.60669(9) 0.50088(9) 0.0268(3) Uani 1 1 d . . . . .
H39 H 0.747708 0.628332 0.522131 0.032 Uiso 1 1 calc R U . . .
C40 C 0.80036(8) 0.54039(8) 0.62189(8) 0.0219(3) Uani 1 1 d . . . . .
C41 C 0.86310(9) 0.57001(9) 0.58866(9) 0.0281(3) Uani 1 1 d . . . . .
H41 H 0.875190 0.554770 0.540795 0.034 Uiso 1 1 calc R U . . .
C42 C 0.90825(9) 0.62058(9) 0.62269(10) 0.0303(3) Uani 1 1 d . . . . .
H42 H 0.949626 0.639448 0.597759 0.036 Uiso 1 1 calc R U . . .
C43 C 0.89290(9) 0.64345(9) 0.69290(9) 0.0294(3) Uani 1 1 d . . . . .
H43 H 0.922929 0.678474 0.716210 0.035 Uiso 1 1 calc R U . . .
C44 C 0.83310(9) 0.61433(8) 0.72829(9) 0.0275(3) Uani 1 1 d . . . . .
H44 H 0.822493 0.628793 0.776787 0.033 Uiso 1 1 calc R U . . .
C45 C 0.78796(9) 0.56368(8) 0.69336(8) 0.0238(3) Uani 1 1 d . . . . .
H45 H 0.747377 0.544394 0.719160 0.029 Uiso 1 1 calc R U . . .
C46 C 0.72442(8) 0.49084(8) 0.13660(8) 0.0205(3) Uani 1 1 d . . . . .
C47 C 0.68470(9) 0.54989(8) 0.11005(9) 0.0255(3) Uani 1 1 d . . . . .
H47 H 0.680733 0.557213 0.058448 0.031 Uiso 1 1 calc R U . . .
C48 C 0.65111(9) 0.59784(9) 0.15602(10) 0.0305(3) Uani 1 1 d . . . . .
H48 H 0.623477 0.635939 0.135555 0.037 Uiso 1 1 calc R U . . .
C49 C 0.65791(10) 0.59012(9) 0.23160(10) 0.0330(4) Uani 1 1 d . . . . .
H49 H 0.634378 0.622242 0.263262 0.040 Uiso 1 1 calc R U . . .
C50 C 0.69942(10) 0.53498(9) 0.26033(9) 0.0303(3) Uani 1 1 d . . . . .
H50 H 0.706004 0.530014 0.312068 0.036 Uiso 1 1 calc R U . . .
C51 C 0.73171(9) 0.48657(8) 0.21343(8) 0.0239(3) Uani 1 1 d . . . . .
H51 H 0.759851 0.449088 0.234515 0.029 Uiso 1 1 calc R U . . .
C52 C 0.69101(9) 0.38996(8) 0.03380(8) 0.0234(3) Uani 1 1 d . . . . .
C53 C 0.70418(10) 0.32287(9) 0.00572(9) 0.0286(3) Uani 1 1 d . . . . .
H53 H 0.751174 0.301403 0.016969 0.034 Uiso 1 1 calc R U . . .
C54 C 0.65192(11) 0.28626(10) -0.03772(10) 0.0365(4) Uani 1 1 d . . . . .
H54 H 0.663739 0.241076 -0.055469 0.044 Uiso 1 1 calc R U . . .
C55 C 0.58287(12) 0.31569(11) -0.05498(10) 0.0405(4) Uani 1 1 d . . . . .
H55 H 0.546965 0.291152 -0.084754 0.049 Uiso 1 1 calc R U . . .
C56 C 0.56680(11) 0.38146(11) -0.02824(10) 0.0387(4) Uani 1 1 d . . . . .
H56 H 0.519404 0.402187 -0.039414 0.046 Uiso 1 1 calc R U . . .
C57 C 0.62006(10) 0.41756(9) 0.01519(9) 0.0299(3) Uani 1 1 d . . . . .
H57 H 0.607665 0.462648 0.032811 0.036 Uiso 1 1 calc R U . . .
C58 C 0.80639(8) 0.47828(7) 0.01981(8) 0.0203(3) Uani 1 1 d . . . . .
C59 C 0.78938(9) 0.48126(8) -0.05559(8) 0.0227(3) Uani 1 1 d . . . . .
H59 H 0.746997 0.456191 -0.074397 0.027 Uiso 1 1 calc R U . . .
C60 C 0.83195(10) 0.51946(8) -0.10445(9) 0.0289(3) Uani 1 1 d . . . . .
H60 H 0.817272 0.521100 -0.155057 0.035 Uiso 1 1 calc R U . . .
C61 C 0.89517(10) 0.55484(9) -0.07977(10) 0.0327(4) Uani 1 1 d . . . . .
H61 H 0.925504 0.579186 -0.113249 0.039 Uiso 1 1 calc R U . . .
C62 C 0.91375(10) 0.55426(9) -0.00491(10) 0.0325(4) Uani 1 1 d . . . . .
H62 H 0.956857 0.578697 0.013205 0.039 Uiso 1 1 calc R U . . .
C63 C 0.86930(9) 0.51800(8) 0.04318(9) 0.0268(3) Uani 1 1 d . . . . .
H63 H 0.881812 0.519993 0.094266 0.032 Uiso 1 1 calc R U . . .
C64 C 0.81231(8) 0.37631(8) 0.12396(8) 0.0215(3) Uani 1 1 d . . . . .
C65 C 0.89053(9) 0.37200(8) 0.12073(8) 0.0246(3) Uani 1 1 d . . . . .
H65 H 0.915681 0.403383 0.089482 0.030 Uiso 1 1 calc R U . . .
C66 C 0.93324(10) 0.32357(9) 0.16147(9) 0.0303(3) Uani 1 1 d . . . . .
H66 H 0.986270 0.323086 0.157979 0.036 Uiso 1 1 calc R U . . .
C67 C 0.89859(11) 0.27630(9) 0.20689(9) 0.0322(3) Uani 1 1 d . . . . .
H67 H 0.927423 0.243624 0.235073 0.039 Uiso 1 1 calc R U . . .
C68 C 0.82137(11) 0.27752(9) 0.21046(9) 0.0331(4) Uani 1 1 d . . . . .
H68 H 0.796634 0.244743 0.240466 0.040 Uiso 1 1 calc R U . . .
C69 C 0.77965(10) 0.32657(8) 0.17028(9) 0.0286(3) Uani 1 1 d . . . . .
H69 H 0.726661 0.326551 0.174248 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 1.9779(11) . ?
Co1 N4 1.9798(12) . ?
Co1 N3 1.9886(12) . ?
Co1 N1 2.0639(12) . ?
N1 C3 1.4810(19) . ?
N1 C5 1.485(2) . ?
N1 C1 1.4881(18) . ?
N2 C7 1.3301(17) . ?
N2 C2 1.4769(18) . ?
N3 C12 1.3246(18) . ?
N3 C4 1.4799(18) . ?
N4 C17 1.3257(19) . ?
N4 C6 1.4767(19) . ?
N5 C7 1.3491(19) . ?
N5 C9 1.449(2) . ?
N5 C8 1.456(2) . ?
N6 C7 1.3587(18) . ?
N6 C11 1.457(2) . ?
N6 C10 1.461(2) . ?
N7 C12 1.3590(19) . ?
N7 C15 1.4621(19) . ?
N7 C16 1.463(2) . ?
N8 C12 1.3637(19) . ?
N8 C14 1.446(2) . ?
N8 C13 1.465(2) . ?
N9 C17 1.3615(18) . ?
N9 C21 1.456(2) . ?
N9 C20 1.459(2) . ?
N10 C17 1.3511(19) . ?
N10 C19 1.454(2) . ?
N10 C18 1.462(2) . ?
B1 C40 1.647(2) . ?
B1 C34 1.651(2) . ?
B1 C28 1.652(2) . ?
B1 C22 1.653(2) . ?
B2 C58 1.639(2) . ?
B2 C46 1.649(2) . ?
B2 C64 1.652(2) . ?
B2 C52 1.662(2) . ?
C1 C2 1.522(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.517(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.518(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 C23 1.403(2) . ?
C22 C27 1.406(2) . ?
C23 C24 1.395(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.405(2) . ?
C28 C33 1.411(2) . ?
C29 C30 1.394(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.404(2) . ?
C34 C35 1.409(2) . ?
C35 C36 1.393(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.399(2) . ?
C40 C41 1.408(2) . ?
C41 C42 1.392(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.400(2) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.403(2) . ?
C46 C47 1.412(2) . ?
C47 C48 1.391(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.397(2) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.403(2) . ?
C52 C53 1.406(2) . ?
C53 C54 1.392(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.399(2) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.397(2) . ?
C58 C63 1.410(2) . ?
C59 C60 1.395(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.378(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.392(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.386(2) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.401(2) . ?
C64 C69 1.410(2) . ?
C65 C66 1.398(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.385(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.381(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.392(2) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N4 122.42(5) . . ?
N2 Co1 N3 118.06(5) . . ?
N4 Co1 N3 117.83(5) . . ?
N2 Co1 N1 85.71(5) . . ?
N4 Co1 N1 84.81(5) . . ?
N3 Co1 N1 86.56(5) . . ?
C3 N1 C5 112.11(12) . . ?
C3 N1 C1 113.68(12) . . ?
C5 N1 C1 112.30(12) . . ?
C3 N1 Co1 104.97(9) . . ?
C5 N1 Co1 106.63(9) . . ?
C1 N1 Co1 106.45(8) . . ?
C7 N2 C2 118.39(11) . . ?
C7 N2 Co1 131.70(10) . . ?
C2 N2 Co1 109.81(8) . . ?
C12 N3 C4 118.67(12) . . ?
C12 N3 Co1 131.87(10) . . ?
C4 N3 Co1 109.07(9) . . ?
C17 N4 C6 118.44(12) . . ?
C17 N4 Co1 128.81(10) . . ?
C6 N4 Co1 111.52(10) . . ?
C7 N5 C9 122.66(12) . . ?
C7 N5 C8 120.58(14) . . ?
C9 N5 C8 115.03(14) . . ?
C7 N6 C11 122.28(13) . . ?
C7 N6 C10 122.21(13) . . ?
C11 N6 C10 115.41(13) . . ?
C12 N7 C15 121.79(13) . . ?
C12 N7 C16 122.37(12) . . ?
C15 N7 C16 115.62(13) . . ?
C12 N8 C14 121.70(13) . . ?
C12 N8 C13 121.58(13) . . ?
C14 N8 C13 114.58(13) . . ?
C17 N9 C21 122.10(14) . . ?
C17 N9 C20 123.44(15) . . ?
C21 N9 C20 114.44(14) . . ?
C17 N10 C19 121.27(14) . . ?
C17 N10 C18 121.85(14) . . ?
C19 N10 C18 115.31(14) . . ?
C40 B1 C34 108.31(13) . . ?
C40 B1 C28 109.04(12) . . ?
C34 B1 C28 108.54(12) . . ?
C40 B1 C22 110.43(12) . . ?
C34 B1 C22 109.52(12) . . ?
C28 B1 C22 110.95(13) . . ?
C58 B2 C46 106.15(12) . . ?
C58 B2 C64 111.57(12) . . ?
C46 B2 C64 110.39(11) . . ?
C58 B2 C52 108.66(11) . . ?
C46 B2 C52 111.81(12) . . ?
C64 B2 C52 108.27(12) . . ?
N1 C1 C2 109.10(12) . . ?
N1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 C1 108.40(11) . . ?
N2 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N1 C3 C4 110.30(11) . . ?
N1 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N3 C4 C3 108.80(12) . . ?
N3 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
N3 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 C6 109.35(13) . . ?
N1 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
N1 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
N4 C6 C5 107.97(12) . . ?
N4 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
N4 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N2 C7 N5 120.26(13) . . ?
N2 C7 N6 123.04(13) . . ?
N5 C7 N6 116.70(13) . . ?
N5 C8 H8A 109.5 . . ?
N5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 H9A 109.5 . . ?
N5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N6 C10 H10A 109.5 . . ?
N6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 N7 123.74(13) . . ?
N3 C12 N8 119.92(13) . . ?
N7 C12 N8 116.32(13) . . ?
N8 C13 H13A 109.5 . . ?
N8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N8 C14 H14A 109.5 . . ?
N8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N7 C15 H15A 109.5 . . ?
N7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 N10 119.52(13) . . ?
N4 C17 N9 123.15(14) . . ?
N10 C17 N9 117.32(14) . . ?
N10 C18 H18A 109.5 . . ?
N10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N10 C19 H19A 109.5 . . ?
N10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N9 C20 H20A 109.5 . . ?
N9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N9 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C21 H21A 109.5 . . ?
N9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 114.82(15) . . ?
C23 C22 B1 123.65(14) . . ?
C27 C22 B1 121.52(14) . . ?
C24 C23 C22 123.00(16) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C25 C24 C23 120.12(17) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 118.79(16) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C27 120.39(17) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 122.84(17) . . ?
C26 C27 H27 118.6 . . ?
C22 C27 H27 118.6 . . ?
C29 C28 C33 114.37(15) . . ?
C29 C28 B1 123.73(14) . . ?
C33 C28 B1 121.88(13) . . ?
C30 C29 C28 123.01(16) . . ?
C30 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C31 C30 C29 120.61(16) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 118.55(16) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C31 C32 C33 120.33(17) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 123.08(15) . . ?
C32 C33 H33 118.5 . . ?
C28 C33 H33 118.5 . . ?
C39 C34 C35 114.70(14) . . ?
C39 C34 B1 124.40(13) . . ?
C35 C34 B1 120.80(14) . . ?
C36 C35 C34 122.89(16) . . ?
C36 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C37 C36 C35 120.27(16) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.06(15) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C37 C38 C39 119.99(16) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C34 123.06(15) . . ?
C38 C39 H39 118.5 . . ?
C34 C39 H39 118.5 . . ?
C45 C40 C41 114.97(14) . . ?
C45 C40 B1 124.20(13) . . ?
C41 C40 B1 120.53(13) . . ?
C42 C41 C40 123.05(15) . . ?
C42 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
C43 C42 C41 120.10(16) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 118.71(15) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C43 C44 C45 120.63(15) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C40 C45 C44 122.49(15) . . ?
C40 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C51 C46 C47 114.66(13) . . ?
C51 C46 B2 124.71(13) . . ?
C47 C46 B2 120.62(13) . . ?
C48 C47 C46 122.98(15) . . ?
C48 C47 H47 118.5 . . ?
C46 C47 H47 118.5 . . ?
C49 C48 C47 120.07(16) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C48 119.08(15) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C49 C50 C51 120.14(15) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C46 122.93(15) . . ?
C50 C51 H51 118.5 . . ?
C46 C51 H51 118.5 . . ?
C57 C52 C53 114.63(14) . . ?
C57 C52 B2 124.45(14) . . ?
C53 C52 B2 120.73(14) . . ?
C54 C53 C52 123.39(17) . . ?
C54 C53 H53 118.3 . . ?
C52 C53 H53 118.3 . . ?
C55 C54 C53 119.95(18) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 118.99(17) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
C55 C56 C57 120.27(18) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C56 C57 C52 122.76(17) . . ?
C56 C57 H57 118.6 . . ?
C52 C57 H57 118.6 . . ?
C59 C58 C63 114.83(13) . . ?
C59 C58 B2 124.53(13) . . ?
C63 C58 B2 120.64(13) . . ?
C60 C59 C58 122.82(15) . . ?
C60 C59 H59 118.6 . . ?
C58 C59 H59 118.6 . . ?
C61 C60 C59 120.43(15) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C60 C61 C62 118.80(15) . . ?
C60 C61 H61 120.6 . . ?
C62 C61 H61 120.6 . . ?
C63 C62 C61 119.93(16) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C58 123.07(15) . . ?
C62 C63 H63 118.5 . . ?
C58 C63 H63 118.5 . . ?
C65 C64 C69 114.59(14) . . ?
C65 C64 B2 125.48(13) . . ?
C69 C64 B2 119.93(13) . . ?
C66 C65 C64 122.91(15) . . ?
C66 C65 H65 118.5 . . ?
C64 C65 H65 118.5 . . ?
C67 C66 C65 120.30(16) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C68 C67 C66 118.80(15) . . ?
C68 C67 H67 120.6 . . ?
C66 C67 H67 120.6 . . ?
C67 C68 C69 120.26(16) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C68 C69 C64 123.10(16) . . ?
C68 C69 H69 118.4 . . ?
C64 C69 H69 118.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 C2 152.53(12) . . . . ?
C5 N1 C1 C2 -78.86(15) . . . . ?
Co1 N1 C1 C2 37.47(13) . . . . ?
C7 N2 C2 C1 -145.20(13) . . . . ?
Co1 N2 C2 C1 37.92(13) . . . . ?
N1 C1 C2 N2 -50.54(15) . . . . ?
C5 N1 C3 C4 154.74(12) . . . . ?
C1 N1 C3 C4 -76.55(15) . . . . ?
Co1 N1 C3 C4 39.37(13) . . . . ?
C12 N3 C4 C3 -151.26(12) . . . . ?
Co1 N3 C4 C3 35.04(13) . . . . ?
N1 C3 C4 N3 -50.81(15) . . . . ?
C3 N1 C5 C6 -74.75(16) . . . . ?
C1 N1 C5 C6 155.82(13) . . . . ?
Co1 N1 C5 C6 39.60(15) . . . . ?
C17 N4 C6 C5 -157.28(14) . . . . ?
Co1 N4 C6 C5 34.28(17) . . . . ?
N1 C5 C6 N4 -49.13(18) . . . . ?
C2 N2 C7 N5 154.97(13) . . . . ?
Co1 N2 C7 N5 -29.0(2) . . . . ?
C2 N2 C7 N6 -24.2(2) . . . . ?
Co1 N2 C7 N6 151.83(12) . . . . ?
C9 N5 C7 N2 -22.9(2) . . . . ?
C8 N5 C7 N2 141.39(18) . . . . ?
C9 N5 C7 N6 156.38(15) . . . . ?
C8 N5 C7 N6 -39.4(2) . . . . ?
C11 N6 C7 N2 -38.0(2) . . . . ?
C10 N6 C7 N2 145.89(16) . . . . ?
C11 N6 C7 N5 142.79(16) . . . . ?
C10 N6 C7 N5 -33.3(2) . . . . ?
C4 N3 C12 N7 -17.2(2) . . . . ?
Co1 N3 C12 N7 154.79(11) . . . . ?
C4 N3 C12 N8 161.42(13) . . . . ?
Co1 N3 C12 N8 -26.6(2) . . . . ?
C15 N7 C12 N3 141.82(15) . . . . ?
C16 N7 C12 N3 -43.7(2) . . . . ?
C15 N7 C12 N8 -36.9(2) . . . . ?
C16 N7 C12 N8 137.60(15) . . . . ?
C14 N8 C12 N3 -17.9(2) . . . . ?
C13 N8 C12 N3 144.58(14) . . . . ?
C14 N8 C12 N7 160.83(14) . . . . ?
C13 N8 C12 N7 -36.7(2) . . . . ?
C6 N4 C17 N10 149.27(15) . . . . ?
Co1 N4 C17 N10 -44.6(2) . . . . ?
C6 N4 C17 N9 -30.5(2) . . . . ?
Co1 N4 C17 N9 135.63(14) . . . . ?
C19 N10 C17 N4 -22.0(2) . . . . ?
C18 N10 C17 N4 143.03(16) . . . . ?
C19 N10 C17 N9 157.84(16) . . . . ?
C18 N10 C17 N9 -37.2(2) . . . . ?
C21 N9 C17 N4 -34.5(2) . . . . ?
C20 N9 C17 N4 147.20(19) . . . . ?
C21 N9 C17 N10 145.70(17) . . . . ?
C20 N9 C17 N10 -32.6(3) . . . . ?
C40 B1 C22 C23 -91.72(17) . . . . ?
C34 B1 C22 C23 149.09(14) . . . . ?
C28 B1 C22 C23 29.30(18) . . . . ?
C40 B1 C22 C27 87.54(17) . . . . ?
C34 B1 C22 C27 -31.65(18) . . . . ?
C28 B1 C22 C27 -151.45(14) . . . . ?
C27 C22 C23 C24 -0.7(2) . . . . ?
B1 C22 C23 C24 178.62(14) . . . . ?
C22 C23 C24 C25 1.7(2) . . . . ?
C23 C24 C25 C26 -0.6(2) . . . . ?
C24 C25 C26 C27 -1.2(3) . . . . ?
C25 C26 C27 C22 2.3(3) . . . . ?
C23 C22 C27 C26 -1.3(2) . . . . ?
B1 C22 C27 C26 179.41(15) . . . . ?
C40 B1 C28 C29 -130.50(15) . . . . ?
C34 B1 C28 C29 -12.7(2) . . . . ?
C22 B1 C28 C29 107.67(16) . . . . ?
C40 B1 C28 C33 47.83(19) . . . . ?
C34 B1 C28 C33 165.61(14) . . . . ?
C22 B1 C28 C33 -74.01(17) . . . . ?
C33 C28 C29 C30 0.3(2) . . . . ?
B1 C28 C29 C30 178.78(15) . . . . ?
C28 C29 C30 C31 1.4(2) . . . . ?
C29 C30 C31 C32 -1.7(2) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C31 C32 C33 C28 1.6(3) . . . . ?
C29 C28 C33 C32 -1.8(2) . . . . ?
B1 C28 C33 C32 179.69(16) . . . . ?
C40 B1 C34 C39 20.4(2) . . . . ?
C28 B1 C34 C39 -97.87(17) . . . . ?
C22 B1 C34 C39 140.87(15) . . . . ?
C40 B1 C34 C35 -163.57(14) . . . . ?
C28 B1 C34 C35 78.19(17) . . . . ?
C22 B1 C34 C35 -43.07(19) . . . . ?
C39 C34 C35 C36 0.9(2) . . . . ?
B1 C34 C35 C36 -175.49(16) . . . . ?
C34 C35 C36 C37 0.7(3) . . . . ?
C35 C36 C37 C38 -1.3(3) . . . . ?
C36 C37 C38 C39 0.3(2) . . . . ?
C37 C38 C39 C34 1.5(3) . . . . ?
C35 C34 C39 C38 -2.0(2) . . . . ?
B1 C34 C39 C38 174.29(15) . . . . ?
C34 B1 C40 C45 95.79(17) . . . . ?
C28 B1 C40 C45 -146.29(14) . . . . ?
C22 B1 C40 C45 -24.1(2) . . . . ?
C34 B1 C40 C41 -77.61(17) . . . . ?
C28 B1 C40 C41 40.32(19) . . . . ?
C22 B1 C40 C41 162.47(14) . . . . ?
C45 C40 C41 C42 -2.3(2) . . . . ?
B1 C40 C41 C42 171.72(15) . . . . ?
C40 C41 C42 C43 0.8(3) . . . . ?
C41 C42 C43 C44 1.0(2) . . . . ?
C42 C43 C44 C45 -1.2(2) . . . . ?
C41 C40 C45 C44 2.0(2) . . . . ?
B1 C40 C45 C44 -171.72(14) . . . . ?
C43 C44 C45 C40 -0.3(2) . . . . ?
C58 B2 C46 C51 -128.80(15) . . . . ?
C64 B2 C46 C51 -7.7(2) . . . . ?
C52 B2 C46 C51 112.85(16) . . . . ?
C58 B2 C46 C47 50.86(17) . . . . ?
C64 B2 C46 C47 171.92(13) . . . . ?
C52 B2 C46 C47 -67.48(17) . . . . ?
C51 C46 C47 C48 -4.0(2) . . . . ?
B2 C46 C47 C48 176.31(14) . . . . ?
C46 C47 C48 C49 2.2(3) . . . . ?
C47 C48 C49 C50 1.1(3) . . . . ?
C48 C49 C50 C51 -2.2(3) . . . . ?
C49 C50 C51 C46 0.2(3) . . . . ?
C47 C46 C51 C50 2.8(2) . . . . ?
B2 C46 C51 C50 -177.50(14) . . . . ?
C58 B2 C52 C57 -86.03(17) . . . . ?
C46 B2 C52 C57 30.81(19) . . . . ?
C64 B2 C52 C57 152.63(14) . . . . ?
C58 B2 C52 C53 88.62(16) . . . . ?
C46 B2 C52 C53 -154.54(13) . . . . ?
C64 B2 C52 C53 -32.71(18) . . . . ?
C57 C52 C53 C54 0.6(2) . . . . ?
B2 C52 C53 C54 -174.58(15) . . . . ?
C52 C53 C54 C55 -0.3(3) . . . . ?
C53 C54 C55 C56 -0.3(3) . . . . ?
C54 C55 C56 C57 0.4(3) . . . . ?
C55 C56 C57 C52 -0.1(3) . . . . ?
C53 C52 C57 C56 -0.4(2) . . . . ?
B2 C52 C57 C56 174.54(15) . . . . ?
C46 B2 C58 C59 -117.49(15) . . . . ?
C64 B2 C58 C59 122.21(15) . . . . ?
C52 B2 C58 C59 2.91(19) . . . . ?
C46 B2 C58 C63 62.14(17) . . . . ?
C64 B2 C58 C63 -58.17(18) . . . . ?
C52 B2 C58 C63 -177.46(13) . . . . ?
C63 C58 C59 C60 1.1(2) . . . . ?
B2 C58 C59 C60 -179.24(14) . . . . ?
C58 C59 C60 C61 2.0(2) . . . . ?
C59 C60 C61 C62 -2.8(3) . . . . ?
C60 C61 C62 C63 0.6(3) . . . . ?
C61 C62 C63 C58 2.7(3) . . . . ?
C59 C58 C63 C62 -3.4(2) . . . . ?
B2 C58 C63 C62 176.89(15) . . . . ?
C58 B2 C64 C65 8.4(2) . . . . ?
C46 B2 C64 C65 -109.35(16) . . . . ?
C52 B2 C64 C65 127.96(15) . . . . ?
C58 B2 C64 C69 -171.68(13) . . . . ?
C46 B2 C64 C69 70.54(17) . . . . ?
C52 B2 C64 C69 -52.15(17) . . . . ?
C69 C64 C65 C66 -1.5(2) . . . . ?
B2 C64 C65 C66 178.34(14) . . . . ?
C64 C65 C66 C67 0.9(3) . . . . ?
C65 C66 C67 C68 0.7(3) . . . . ?
C66 C67 C68 C69 -1.5(3) . . . . ?
C67 C68 C69 C64 0.7(3) . . . . ?
C65 C64 C69 C68 0.7(2) . . . . ?
B2 C64 C69 C68 -179.15(15) . . . . ?

_refine_diff_density_max         0.963
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.063



