# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_p2124a
_database_code_depnum_ccdc_archive 'CCDC 2255454'
loop_
_audit_author_name
_audit_author_address
'P. Tinnemans' 'Radboud University Nijmegen'
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-08-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_p2124a              
;
PROBLEM: Hirshfeld Test Diff for    C34      --C35      .        7.5 s.u.  
RESPONSE: Some disorder in ring, not refined.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H72 Co N10 O10, 6(C H Cl3), Cl'
_chemical_formula_sum            'C100 H78 Cl19 Co N10 O10'
_chemical_formula_weight         2312.20

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.1693(4)
_cell_length_b                   23.4065(6)
_cell_length_c                   27.4555(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.7126(11)
_cell_angle_gamma                90
_cell_volume                     10355.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      26.8

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             4712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.622
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    0.719
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Bruker D8 Quest Apex3'
_diffrn_radiation_detector       'Photon II 14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            112760
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.893
_diffrn_reflns_theta_max         28.335
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25748
_reflns_number_gt                17972
_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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'SAINT (v8.40A) ,SADABS-2016/2'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON, Shelxle'
_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)+(0.1316P)²+35.0033P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25748
_refine_ls_number_parameters     1299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.2834
_refine_ls_wR_factor_gt          0.2577
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.004
_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 0.78555(3) 0.52774(2) 0.68857(2) 0.02547(14) Uani 1 1 d . . . . .
N2 N 0.8205(2) 0.60851(15) 0.68800(13) 0.0278(7) Uani 1 1 d . . . . .
N3 N 0.7030(2) 0.54229(16) 0.63250(14) 0.0319(8) Uani 1 1 d . . . . .
N4 N 0.7486(2) 0.44750(16) 0.69038(13) 0.0306(8) Uani 1 1 d . . . . .
N5 N 0.8695(2) 0.51204(15) 0.74324(13) 0.0279(7) Uani 1 1 d . . . . .
C6 C 0.7862(3) 0.65162(19) 0.65917(16) 0.0327(9) Uani 1 1 d . . . . .
C7 C 0.7219(3) 0.6457(2) 0.62298(19) 0.0413(11) Uani 1 1 d . . . . .
C8 C 0.6826(3) 0.5942(2) 0.61183(19) 0.0426(12) Uani 1 1 d . . . . .
C9 C 0.6160(4) 0.5869(3) 0.5741(2) 0.0602(18) Uani 1 1 d . . . . .
H9 H 0.590260 0.616257 0.554325 0.072 Uiso 1 1 calc R U . . .
C10 C 0.5971(4) 0.5317(3) 0.5718(2) 0.0523(15) Uani 1 1 d . . . . .
H10 H 0.555208 0.514326 0.550438 0.063 Uiso 1 1 calc R U . . .
C11 C 0.6516(3) 0.5032(2) 0.60769(16) 0.0344(10) Uani 1 1 d . . . . .
C12 C 0.6481(3) 0.4456(2) 0.61763(17) 0.0347(10) Uani 1 1 d . . . . .
C13 C 0.6941(3) 0.4205(2) 0.65691(18) 0.0358(10) Uani 1 1 d . . . . .
C14 C 0.6841(4) 0.3622(2) 0.6706(2) 0.0515(15) Uani 1 1 d . . . . .
H14 H 0.650590 0.334495 0.653140 0.062 Uiso 1 1 calc R U . . .
C15 C 0.7309(4) 0.3538(2) 0.7130(2) 0.0449(13) Uani 1 1 d . . . . .
H15 H 0.735770 0.319326 0.731268 0.054 Uiso 1 1 calc R U . . .
C16 C 0.7722(3) 0.40698(18) 0.72534(17) 0.0321(9) Uani 1 1 d . . . . .
C17 C 0.8295(3) 0.41452(17) 0.76492(16) 0.0289(8) Uani 1 1 d . . . . .
C18 C 0.8770(3) 0.46347(18) 0.77192(16) 0.0289(9) Uani 1 1 d . . . . .
C19 C 0.9434(3) 0.4702(2) 0.80914(17) 0.0345(10) Uani 1 1 d . . . . .
H19 H 0.960338 0.443099 0.833722 0.041 Uiso 1 1 calc R U . . .
C20 C 0.9774(3) 0.52149(19) 0.80313(17) 0.0342(9) Uani 1 1 d . . . . .
H20 H 1.023896 0.537076 0.821979 0.041 Uiso 1 1 calc R U . . .
C21 C 0.9307(3) 0.54863(19) 0.76299(16) 0.0297(9) Uani 1 1 d . . . . .
C22 C 0.9409(3) 0.60510(19) 0.74935(17) 0.0300(9) Uani 1 1 d . . . . .
C23 C 0.8871(3) 0.63290(18) 0.71501(17) 0.0303(9) Uani 1 1 d . . . . .
C24 C 0.8932(3) 0.6924(2) 0.70308(18) 0.0370(10) Uani 1 1 d . . . . .
H24 H 0.933480 0.718578 0.716870 0.044 Uiso 1 1 calc R U . . .
C25 C 0.8317(3) 0.7042(2) 0.66901(19) 0.0417(11) Uani 1 1 d . . . . .
H25 H 0.820081 0.740283 0.654077 0.050 Uiso 1 1 calc R U . . .
C26 C 1.0095(3) 0.6402(2) 0.77434(18) 0.0335(10) Uani 1 1 d . . . . .
C27 C 1.0899(3) 0.6362(2) 0.7602(2) 0.0433(12) Uani 1 1 d . . . . .
H27 H 1.102529 0.608847 0.736399 0.052 Uiso 1 1 calc R U . . .
C28 C 1.1523(3) 0.6721(3) 0.7808(2) 0.0506(15) Uani 1 1 d . . . . .
H28 H 1.206991 0.669335 0.770777 0.061 Uiso 1 1 calc R U . . .
C29 C 1.1347(3) 0.7110(3) 0.8152(2) 0.0506(15) Uani 1 1 d . . . . .
H29 H 1.177337 0.735348 0.828976 0.061 Uiso 1 1 calc R U . . .
C30 C 1.0546(3) 0.7156(2) 0.8305(2) 0.0424(12) Uani 1 1 d . . . . .
H30 H 1.042638 0.742892 0.854482 0.051 Uiso 1 1 calc R U . . .
C31 C 0.9928(3) 0.6797(2) 0.81009(19) 0.0352(10) Uani 1 1 d . . . . .
C32 C 0.7016(4) 0.6969(3) 0.5916(2) 0.0581(17) Uani 1 1 d . . . . .
C33 C 0.7293(5) 0.6993(4) 0.5443(2) 0.074(2) Uani 1 1 d . . . . .
H33 H 0.753794 0.666097 0.531796 0.088 Uiso 1 1 calc R U . . .
C34 C 0.7228(5) 0.7475(4) 0.5152(3) 0.075(2) Uani 1 1 d . . . . .
H34 H 0.741532 0.748301 0.483292 0.090 Uiso 1 1 calc R U . . .
C35 C 0.6881(4) 0.7933(3) 0.5352(2) 0.0626(17) Uani 1 1 d . . . . .
H35 H 0.682956 0.827091 0.516092 0.075 Uiso 1 1 calc R U . . .
C36 C 0.6598(5) 0.7951(3) 0.5803(3) 0.0668(19) Uani 1 1 d . . . . .
H36 H 0.635389 0.828704 0.592245 0.080 Uiso 1 1 calc R U . . .
C37 C 0.6684(4) 0.7446(3) 0.6087(2) 0.0549(15) Uani 1 1 d . . . . .
C38 C 0.5904(3) 0.4078(2) 0.58626(17) 0.0363(10) Uani 1 1 d . . . . .
C39 C 0.6111(3) 0.3903(2) 0.5401(2) 0.0451(12) Uani 1 1 d . . . . .
H39 H 0.661713 0.402656 0.528248 0.054 Uiso 1 1 calc R U . . .
C40 C 0.5577(4) 0.3549(3) 0.5115(2) 0.0474(13) Uani 1 1 d . . . . .
H40 H 0.571405 0.343849 0.479871 0.057 Uiso 1 1 calc R U . . .
C41 C 0.4855(3) 0.3359(2) 0.52880(19) 0.0418(12) Uani 1 1 d . . . . .
H41 H 0.450326 0.310808 0.509453 0.050 Uiso 1 1 calc R U . . .
C42 C 0.4633(3) 0.3531(2) 0.57454(19) 0.0413(11) Uani 1 1 d . . . . .
H42 H 0.413182 0.339901 0.586412 0.050 Uiso 1 1 calc R U . . .
C43 C 0.5155(3) 0.3901(2) 0.60274(17) 0.0363(10) Uani 1 1 d . . . . .
C44 C 0.8417(3) 0.36670(17) 0.80139(16) 0.0286(9) Uani 1 1 d . . . . .
C45 C 0.8852(3) 0.3170(2) 0.79186(19) 0.0368(10) Uani 1 1 d . . . . .
H45 H 0.908664 0.312993 0.761452 0.044 Uiso 1 1 calc R U . . .
C46 C 0.8946(3) 0.2737(2) 0.8259(2) 0.0409(11) Uani 1 1 d . . . . .
H46 H 0.923987 0.239959 0.818810 0.049 Uiso 1 1 calc R U . . .
C47 C 0.8610(3) 0.2794(2) 0.8707(2) 0.0388(11) Uani 1 1 d . . . . .
H47 H 0.868314 0.249968 0.894422 0.047 Uiso 1 1 calc R U . . .
C48 C 0.8171(3) 0.3280(2) 0.88048(18) 0.0355(10) Uani 1 1 d . . . . .
H48 H 0.793882 0.331887 0.910978 0.043 Uiso 1 1 calc R U . . .
C49 C 0.8068(3) 0.37125(18) 0.84585(17) 0.0290(9) Uani 1 1 d . . . . .
O50 O 0.91242(19) 0.68018(15) 0.82255(14) 0.0406(8) Uani 1 1 d . . . . .
C51 C 0.8894(3) 0.7247(2) 0.8543(2) 0.0404(11) Uani 1 1 d . . . . .
H51A H 0.891128 0.762028 0.837473 0.048 Uiso 1 1 calc R U . . .
H51B H 0.928806 0.726014 0.883847 0.048 Uiso 1 1 calc R U . . .
C52 C 0.8026(3) 0.7134(2) 0.86875(19) 0.0400(11) Uani 1 1 d . . . . .
H52A H 0.798795 0.673547 0.880471 0.048 Uiso 1 1 calc R U . . .
H52B H 0.790565 0.739219 0.895843 0.048 Uiso 1 1 calc R U . . .
O53 O 0.74317(19) 0.72217(15) 0.82863(12) 0.0373(7) Uani 1 1 d . . . . .
O54 O 0.6424(3) 0.73910(19) 0.65380(19) 0.0701(14) Uani 1 1 d . . . . .
C55 C 0.6075(4) 0.7886(3) 0.6762(3) 0.0625(17) Uani 1 1 d . . . . .
H55A H 0.564919 0.806256 0.652957 0.075 Uiso 1 1 calc R U . . .
H55B H 0.651697 0.817226 0.684074 0.075 Uiso 1 1 calc R U . . .
C56 C 0.5698(4) 0.7727(3) 0.7210(2) 0.0524(15) Uani 1 1 d . . . . .
H56A H 0.537443 0.805329 0.732243 0.063 Uiso 1 1 calc R U . . .
H56B H 0.531084 0.740374 0.713971 0.063 Uiso 1 1 calc R U . . .
O57 O 0.6320(2) 0.75633(16) 0.75932(13) 0.0424(8) Uani 1 1 d . . . . .
O58 O 0.4983(2) 0.41082(17) 0.64732(13) 0.0444(8) Uani 1 1 d . . . . .
C59 C 0.4219(3) 0.3938(2) 0.6656(2) 0.0449(12) Uani 1 1 d . . . . .
H59A H 0.424973 0.353275 0.675846 0.054 Uiso 1 1 calc R U . . .
H59B H 0.375876 0.397930 0.639697 0.054 Uiso 1 1 calc R U . . .
C60 C 0.4065(3) 0.4314(2) 0.70867(19) 0.0423(11) Uani 1 1 d . . . . .
H60A H 0.415445 0.471928 0.700196 0.051 Uiso 1 1 calc R U . . .
H60B H 0.348253 0.427058 0.716770 0.051 Uiso 1 1 calc R U . . .
O61 O 0.4615(2) 0.41583(15) 0.75000(12) 0.0386(7) Uani 1 1 d . . . . .
O62 O 0.7644(2) 0.42132(13) 0.85505(12) 0.0342(7) Uani 1 1 d . . . . .
C63 C 0.6800(3) 0.4140(2) 0.86555(19) 0.0385(10) Uani 1 1 d . . . . .
H63A H 0.658451 0.450518 0.877602 0.046 Uiso 1 1 calc R U . . .
H63B H 0.676986 0.385053 0.891623 0.046 Uiso 1 1 calc R U . . .
C64 C 0.6269(3) 0.3952(2) 0.8206(2) 0.0404(11) Uani 1 1 d . . . . .
H64A H 0.619761 0.427471 0.797341 0.049 Uiso 1 1 calc R U . . .
H64B H 0.655034 0.363764 0.804379 0.049 Uiso 1 1 calc R U . . .
O65 O 0.5475(2) 0.37625(14) 0.83325(14) 0.0399(8) Uani 1 1 d . . . . .
C66 C 0.6624(3) 0.72090(19) 0.83919(17) 0.0314(9) Uani 1 1 d . . . . .
C67 C 0.6026(3) 0.73910(19) 0.80218(17) 0.0330(9) Uani 1 1 d . . . . .
C68 C 0.5192(3) 0.73932(19) 0.81158(18) 0.0341(10) Uani 1 1 d . . . . .
H68 H 0.478583 0.751577 0.786806 0.041 Uiso 1 1 calc R U . . .
C69 C 0.4941(3) 0.72178(19) 0.85690(17) 0.0318(9) Uani 1 1 d . . . . .
C70 C 0.5526(3) 0.70069(18) 0.89226(16) 0.0293(9) Uani 1 1 d . . . . .
C71 C 0.6361(3) 0.70123(19) 0.88320(17) 0.0319(9) Uani 1 1 d . . . . .
H71 H 0.676190 0.687795 0.907756 0.038 Uiso 1 1 calc R U . . .
C72 C 0.4881(3) 0.41865(18) 0.83626(18) 0.0315(9) Uani 1 1 d . . . . .
C73 C 0.4417(3) 0.43762(19) 0.79378(17) 0.0308(9) Uani 1 1 d . . . . .
C74 C 0.3790(3) 0.47748(19) 0.79873(16) 0.0310(9) Uani 1 1 d . . . . .
H74 H 0.348367 0.491796 0.770313 0.037 Uiso 1 1 calc R U . . .
C75 C 0.3603(2) 0.49669(18) 0.84443(16) 0.0284(8) Uani 1 1 d . . . . .
C76 C 0.4053(3) 0.47730(18) 0.88664(16) 0.0290(8) Uani 1 1 d . . . . .
C77 C 0.4699(3) 0.43839(18) 0.88112(17) 0.0311(9) Uani 1 1 d . . . . .
H77 H 0.502121 0.425319 0.909427 0.037 Uiso 1 1 calc R U . . .
C78 C 0.2903(3) 0.53904(19) 0.84697(17) 0.0306(9) Uani 1 1 d . . . . .
H78A H 0.266946 0.548074 0.813390 0.037 Uiso 1 1 calc R U . . .
H78B H 0.245721 0.521398 0.864557 0.037 Uiso 1 1 calc R U . . .
C79 C 0.3853(3) 0.49640(19) 0.93707(16) 0.0305(9) Uani 1 1 d . . . . .
H79A H 0.327956 0.484468 0.942177 0.037 Uiso 1 1 calc R U . . .
H79B H 0.423051 0.476395 0.961684 0.037 Uiso 1 1 calc R U . . .
C80 C 0.4045(3) 0.73127(19) 0.86655(18) 0.0341(10) Uani 1 1 d . . . . .
H80A H 0.402882 0.760446 0.892561 0.041 Uiso 1 1 calc R U . . .
H80B H 0.375209 0.747388 0.836578 0.041 Uiso 1 1 calc R U . . .
C81 C 0.5292(3) 0.6808(2) 0.94178(16) 0.0342(10) Uani 1 1 d . . . . .
H81A H 0.578296 0.662926 0.959532 0.041 Uiso 1 1 calc R U . . .
H81B H 0.513737 0.714514 0.960838 0.041 Uiso 1 1 calc R U . . .
N82 N 0.4606(2) 0.64003(16) 0.93931(13) 0.0297(8) Uani 1 1 d . . . . .
N83 N 0.3583(2) 0.68141(16) 0.88103(14) 0.0300(8) Uani 1 1 d . . . . .
N84 N 0.3926(2) 0.55779(15) 0.94566(13) 0.0274(7) Uani 1 1 d . . . . .
N85 N 0.3169(2) 0.59171(15) 0.87155(13) 0.0275(7) Uani 1 1 d . . . . .
C86 C 0.4708(3) 0.5826(2) 0.94707(15) 0.0308(9) Uani 1 1 d . . . . .
C87 C 0.3418(2) 0.6385(2) 0.84736(16) 0.0298(9) Uani 1 1 d . . . . .
O88 O 0.53649(19) 0.55792(15) 0.95529(12) 0.0384(8) Uani 1 1 d . . . . .
O89 O 0.3454(2) 0.64285(16) 0.80341(12) 0.0389(8) Uani 1 1 d . . . . .
C90 C 0.3741(3) 0.65757(19) 0.93004(16) 0.0297(9) Uani 1 1 d . . . . .
C91 C 0.3290(3) 0.59714(18) 0.92474(15) 0.0267(8) Uani 1 1 d . . . . .
C92 C 0.3460(3) 0.6964(2) 0.96982(19) 0.0370(10) Uani 1 1 d . . . . .
C93 C 0.3836(4) 0.6929(3) 1.01688(19) 0.0475(13) Uani 1 1 d . . . . .
H93 H 0.427734 0.666709 1.024192 0.057 Uiso 1 1 calc R U . . .
C94 C 0.3568(5) 0.7279(3) 1.0535(2) 0.069(2) Uani 1 1 d . . . . .
H94 H 0.382955 0.725548 1.085735 0.082 Uiso 1 1 calc R U . . .
C95 C 0.2938(6) 0.7653(3) 1.0435(3) 0.077(3) Uani 1 1 d . . . . .
H95 H 0.276329 0.789090 1.068778 0.093 Uiso 1 1 calc R U . . .
C96 C 0.2549(4) 0.7691(3) 0.9971(3) 0.070(2) Uani 1 1 d . . . . .
H96 H 0.210484 0.795289 0.990343 0.085 Uiso 1 1 calc R U . . .
C97 C 0.2811(4) 0.7341(2) 0.9597(2) 0.0510(14) Uani 1 1 d . . . . .
H97 H 0.254257 0.736331 0.927663 0.061 Uiso 1 1 calc R U . . .
C98 C 0.2481(3) 0.59231(18) 0.94835(16) 0.0290(8) Uani 1 1 d . . . . .
C99 C 0.2466(3) 0.57533(19) 0.99657(17) 0.0332(9) Uani 1 1 d . . . . .
H99 H 0.296598 0.563891 1.014511 0.040 Uiso 1 1 calc R U . . .
C100 C 0.1726(3) 0.5749(2) 1.01897(19) 0.0400(11) Uani 1 1 d . . . . .
H100 H 0.172209 0.563285 1.052118 0.048 Uiso 1 1 calc R U . . .
C101 C 0.0995(3) 0.5912(2) 0.9931(2) 0.0451(12) Uani 1 1 d . . . . .
H101 H 0.049020 0.590732 1.008507 0.054 Uiso 1 1 calc R U . . .
C102 C 0.0996(3) 0.6081(2) 0.9450(2) 0.0435(12) Uani 1 1 d . . . . .
H102 H 0.049188 0.619058 0.927311 0.052 Uiso 1 1 calc R U . . .
C103 C 0.1738(3) 0.6092(2) 0.92230(18) 0.0353(10) Uani 1 1 d . . . . .
H103 H 0.173974 0.621325 0.889285 0.042 Uiso 1 1 calc R U . . .
N104 N 0.7025(2) 0.54736(15) 0.73515(13) 0.0276(7) Uani 1 1 d . . . . .
C105 C 0.7257(3) 0.5717(2) 0.77850(18) 0.0353(10) Uani 1 1 d . . . . .
H105 H 0.782416 0.581646 0.785602 0.042 Uiso 1 1 calc R U . . .
C106 C 0.6711(3) 0.5828(2) 0.8127(2) 0.0435(11) Uani 1 1 d . . . . .
H106 H 0.690383 0.598278 0.843586 0.052 Uiso 1 1 calc R U . . .
C107 C 0.5871(3) 0.5715(2) 0.8023(2) 0.0461(12) Uani 1 1 d . . . . .
H107 H 0.547760 0.580042 0.825041 0.055 Uiso 1 1 calc R U . . .
C108 C 0.5635(3) 0.5475(2) 0.7579(2) 0.0442(12) Uani 1 1 d . . . . .
H108 H 0.506622 0.539149 0.749362 0.053 Uiso 1 1 calc R U . . .
C109 C 0.6223(3) 0.5354(2) 0.72535(18) 0.0358(10) Uani 1 1 d . . . . .
H109 H 0.604818 0.517923 0.695008 0.043 Uiso 1 1 calc R U . . .
N110 N 0.8701(2) 0.50739(17) 0.64268(14) 0.0341(8) Uani 1 1 d . . . . .
C111 C 0.9099(4) 0.4572(3) 0.6460(2) 0.0582(16) Uani 1 1 d . . . . .
H111 H 0.897483 0.431519 0.671225 0.070 Uiso 1 1 calc R U . . .
C112 C 0.9679(5) 0.4410(4) 0.6147(3) 0.077(2) Uani 1 1 d . . . . .
H112 H 0.992170 0.404094 0.617511 0.092 Uiso 1 1 calc R U . . .
C113 C 0.9905(5) 0.4774(4) 0.5802(3) 0.086(3) Uani 1 1 d . . . . .
H113 H 1.032588 0.467896 0.559375 0.103 Uiso 1 1 calc R U . . .
C114 C 0.9501(8) 0.5286(4) 0.5765(4) 0.117(4) Uani 1 1 d . . . . .
H114 H 0.964623 0.555579 0.552836 0.141 Uiso 1 1 calc R U . . .
C115 C 0.8876(6) 0.5423(3) 0.6070(3) 0.080(3) Uani 1 1 d . . . . .
H115 H 0.857492 0.576907 0.602003 0.097 Uiso 1 1 calc R U . . .
C116 C 0.8328(3) 0.5683(2) 0.9568(2) 0.0440(12) Uani 1 1 d . . . . .
H116 H 0.853674 0.539267 0.981557 0.053 Uiso 1 1 calc R U . . .
Cl17 Cl 0.87002(10) 0.55017(7) 0.90052(6) 0.0570(4) Uani 1 1 d . . . . .
Cl18 Cl 0.87077(9) 0.63591(6) 0.97641(6) 0.0542(3) Uani 1 1 d . . . . .
Cl19 Cl 0.72313(8) 0.56750(6) 0.95317(5) 0.0482(3) Uani 1 1 d . . . . .
C120 C 0.8620(5) 0.8892(4) 0.6039(4) 0.085(2) Uani 1 1 d . . . . .
H120 H 0.824081 0.872003 0.577234 0.102 Uiso 1 1 calc R U . A 3
Cl21 Cl 0.94919(14) 0.84803(8) 0.61006(9) 0.0889(7) Uani 1 1 d . . . . .
Cl22 Cl 0.88662(14) 0.95987(8) 0.58502(7) 0.0737(5) Uani 1 1 d . . . . .
Cl2A Cl 0.8100(3) 0.89016(15) 0.65504(13) 0.0874(16) Uani 0.696(10) 1 d . . P B
3
Cl2B Cl 0.7747(5) 0.8833(5) 0.6176(6) 0.126(6) Uani 0.304(10) 1 d . . P B 4
C124 C 1.0161(5) 0.3103(3) 0.4926(3) 0.073(2) Uani 1 1 d . . . . .
H124 H 1.062776 0.322092 0.516584 0.088 Uiso 1 1 calc R U . . .
Cl25 Cl 0.93564(16) 0.36102(9) 0.49233(13) 0.1143(10) Uani 1 1 d . . . . .
Cl26 Cl 0.97751(15) 0.24300(9) 0.50975(10) 0.0954(7) Uani 1 1 d . . . . .
Cl27 Cl 1.05145(15) 0.30664(11) 0.43375(9) 0.0929(7) Uani 1 1 d . . . . .
C128 C 0.8575(4) 0.8894(3) 0.7971(3) 0.0650(17) Uani 1 1 d . . . . .
H128 H 0.862060 0.887160 0.833617 0.078 Uiso 1 1 calc R U . . .
Cl29 Cl 0.95197(12) 0.86676(12) 0.77512(10) 0.0956(7) Uani 1 1 d . . . . .
Cl30 Cl 0.83929(17) 0.96086(10) 0.77890(13) 0.1111(9) Uani 1 1 d . . . . .
Cl31 Cl 0.77777(11) 0.84483(8) 0.77368(8) 0.0760(5) Uani 1 1 d . . . . .
C132 C 0.7481(6) 0.5152(4) 0.4432(3) 0.085(2) Uani 1 1 d . . . C 1
H132 H 0.762287 0.554031 0.431096 0.102 Uiso 1 1 calc R U . C 1
Cl3A Cl 0.6451(2) 0.50106(17) 0.43078(16) 0.1197(15) Uani 0.791(5) 1 d . . P C
1
Cl4A Cl 0.7878(3) 0.5057(3) 0.50420(19) 0.172(3) Uani 0.791(5) 1 d . . P C 1
Cl5A Cl 0.8090(4) 0.4617(4) 0.4172(4) 0.217(4) Uani 0.791(5) 1 d . . P C 1
Cl3B Cl 0.8040(8) 0.4636(6) 0.4640(6) 0.095(4) Uani 0.209(5) 1 d . . P C 2
Cl4B Cl 0.7082(9) 0.5463(6) 0.4948(4) 0.105(5) Uani 0.209(5) 1 d . . P C 2
Cl5B Cl 0.7764(11) 0.5024(7) 0.3808(7) 0.124(6) Uani 0.209(5) 1 d . . P C 2
C136 C 0.3646(7) 0.6505(5) 0.6957(3) 0.104(3) Uani 1 1 d . . . . .
H136 H 0.388324 0.645754 0.730234 0.125 Uiso 1 1 calc R U . . .
Cl37 Cl 0.3330(2) 0.72128(18) 0.68903(10) 0.1456(15) Uani 1 1 d . . . . .
Cl38 Cl 0.2892(4) 0.6000(3) 0.6854(2) 0.264(4) Uani 1 1 d . . . . .
Cl39 Cl 0.4446(2) 0.63554(18) 0.65797(11) 0.1430(14) Uani 1 1 d . . . . .
Cl90 Cl 1.15680(16) 0.35842(9) 0.58090(8) 0.0866(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
Co1 N4 1.973(4) . ?
Co1 N5 1.973(4) . ?
Co1 N2 1.974(4) . ?
Co1 N104 1.983(4) . ?
Co1 N3 1.982(4) . ?
Co1 N110 1.992(4) . ?
N2 C23 1.379(6) . ?
N2 C6 1.372(5) . ?
N3 C11 1.379(6) . ?
N3 C8 1.369(6) . ?
N4 C13 1.374(6) . ?
N4 C16 1.380(6) . ?
N5 C18 1.383(5) . ?
N5 C21 1.385(6) . ?
C6 C7 1.385(7) . ?
C6 C25 1.449(7) . ?
C7 C8 1.385(7) . ?
C7 C32 1.497(7) . ?
C8 C9 1.443(7) . ?
C9 C10 1.328(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.431(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(7) . ?
C12 C13 1.389(6) . ?
C12 C38 1.504(6) . ?
C13 C14 1.427(7) . ?
C14 C15 1.350(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.439(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(6) . ?
C17 C18 1.384(6) . ?
C17 C44 1.504(6) . ?
C18 C19 1.429(6) . ?
C19 C20 1.336(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.432(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(6) . ?
C22 C23 1.390(6) . ?
C22 C26 1.501(6) . ?
C23 C24 1.436(6) . ?
C24 C25 1.337(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.390(7) . ?
C26 C31 1.390(7) . ?
C27 C28 1.396(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.357(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.398(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(6) . ?
C30 H30 0.9500 . ?
C31 O50 1.371(5) . ?
C32 C37 1.339(10) . ?
C32 C33 1.409(10) . ?
C33 C34 1.381(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.348(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.354(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.418(8) . ?
C36 H36 0.9500 . ?
C37 O54 1.346(8) . ?
C38 C43 1.391(7) . ?
C38 C39 1.398(7) . ?
C39 C40 1.392(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.370(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(7) . ?
C42 H42 0.9500 . ?
C43 O58 1.366(6) . ?
C44 C49 1.390(6) . ?
C44 C45 1.394(6) . ?
C45 C46 1.380(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.389(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(6) . ?
C48 H48 0.9500 . ?
C49 O62 1.391(5) . ?
O50 C51 1.428(6) . ?
C51 C52 1.513(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O53 1.416(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O53 C66 1.361(5) . ?
O54 C55 1.449(8) . ?
C55 C56 1.464(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O57 1.446(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O57 C67 1.366(5) . ?
O58 C59 1.428(6) . ?
C59 C60 1.512(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 O61 1.431(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O61 C73 1.368(6) . ?
O62 C63 1.428(6) . ?
C63 C64 1.509(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O65 1.428(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O65 C72 1.388(5) . ?
C66 C71 1.392(6) . ?
C66 C67 1.410(6) . ?
C67 C68 1.395(6) . ?
C68 C69 1.402(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.389(6) . ?
C69 C80 1.510(6) . ?
C70 C71 1.392(6) . ?
C70 C81 1.514(6) . ?
C71 H71 0.9500 . ?
C72 C77 1.370(7) . ?
C72 C73 1.405(6) . ?
C73 C74 1.394(6) . ?
C74 C75 1.389(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.393(6) . ?
C75 C78 1.510(6) . ?
C76 C77 1.403(6) . ?
C76 C79 1.515(6) . ?
C77 H77 0.9500 . ?
C78 N85 1.453(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 N84 1.459(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 N83 1.458(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 N82 1.460(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
N82 C86 1.369(6) . ?
N82 C90 1.460(6) . ?
N83 C87 1.377(6) . ?
N83 C90 1.460(5) . ?
N84 C86 1.389(6) . ?
N84 C91 1.463(5) . ?
N85 C87 1.359(6) . ?
N85 C91 1.463(5) . ?
C86 O88 1.214(5) . ?
C87 O89 1.217(5) . ?
C90 C92 1.519(7) . ?
C90 C91 1.593(6) . ?
C91 C98 1.510(6) . ?
C92 C97 1.382(8) . ?
C92 C93 1.384(8) . ?
C93 C94 1.394(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.353(12) . ?
C94 H94 0.9500 . ?
C95 C96 1.379(12) . ?
C95 H95 0.9500 . ?
C96 C97 1.405(9) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 C99 1.385(6) . ?
C98 C103 1.403(6) . ?
C99 C100 1.390(7) . ?
C99 H99 0.9500 . ?
C100 C101 1.381(8) . ?
C100 H100 0.9500 . ?
C101 C102 1.378(8) . ?
C101 H101 0.9500 . ?
C102 C103 1.397(7) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
N104 C109 1.332(6) . ?
N104 C105 1.345(6) . ?
C105 C106 1.367(7) . ?
C105 H105 0.9500 . ?
C106 C107 1.389(8) . ?
C106 H106 0.9500 . ?
C107 C108 1.366(8) . ?
C107 H107 0.9500 . ?
C108 C109 1.388(7) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
N110 C115 1.324(8) . ?
N110 C111 1.339(7) . ?
C111 C112 1.377(9) . ?
C111 H111 0.9500 . ?
C112 C113 1.347(12) . ?
C112 H112 0.9500 . ?
C113 C114 1.365(14) . ?
C113 H113 0.9500 . ?
C114 C115 1.400(10) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C116 Cl19 1.768(5) . ?
C116 Cl18 1.765(6) . ?
C116 Cl17 1.756(6) . ?
C116 H116 1.0000 . ?
C120 Cl2B 1.496(13) . ?
C120 Cl2A 1.694(10) . ?
C120 Cl21 1.705(8) . ?
C120 Cl22 1.789(8) . ?
C120 H120 1.0000 . ?
C124 Cl26 1.772(7) . ?
C124 Cl25 1.761(8) . ?
C124 Cl27 1.759(9) . ?
C124 H124 1.0000 . ?
C128 Cl31 1.740(7) . ?
C128 Cl29 1.770(7) . ?
C128 Cl30 1.763(7) . ?
C128 H128 1.0000 . ?
C132 Cl3A 1.706(10) . ?
C132 Cl4A 1.757(10) . ?
C132 Cl5A 1.779(11) . ?
C132 H132 1.0000 . ?
C136 Cl38 1.706(12) . ?
C136 Cl37 1.738(12) . ?
C136 Cl39 1.758(10) . ?
C136 H136 1.0000 . ?

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
N4 Co1 N5 89.66(15) . . ?
N4 Co1 N2 178.56(16) . . ?
N5 Co1 N2 90.27(15) . . ?
N4 Co1 N104 88.96(15) . . ?
N5 Co1 N104 90.71(15) . . ?
N2 Co1 N104 89.61(15) . . ?
N4 Co1 N3 89.85(15) . . ?
N5 Co1 N3 178.48(17) . . ?
N2 Co1 N3 90.26(15) . . ?
N104 Co1 N3 90.71(16) . . ?
N4 Co1 N110 90.75(17) . . ?
N5 Co1 N110 88.39(16) . . ?
N2 Co1 N110 90.68(16) . . ?
N104 Co1 N110 179.06(16) . . ?
N3 Co1 N110 90.18(16) . . ?
C23 N2 C6 105.5(4) . . ?
C23 N2 Co1 127.1(3) . . ?
C6 N2 Co1 127.3(3) . . ?
C11 N3 C8 105.6(4) . . ?
C11 N3 Co1 127.6(3) . . ?
C8 N3 Co1 126.7(3) . . ?
C13 N4 C16 105.9(4) . . ?
C13 N4 Co1 126.9(3) . . ?
C16 N4 Co1 127.2(3) . . ?
C18 N5 C21 105.0(3) . . ?
C18 N5 Co1 127.5(3) . . ?
C21 N5 Co1 127.4(3) . . ?
N2 C6 C7 125.8(4) . . ?
N2 C6 C25 110.0(4) . . ?
C7 C6 C25 124.0(4) . . ?
C8 C7 C6 123.3(4) . . ?
C8 C7 C32 119.7(4) . . ?
C6 C7 C32 116.6(4) . . ?
C7 C8 N3 126.2(4) . . ?
C7 C8 C9 124.3(5) . . ?
N3 C8 C9 109.4(4) . . ?
C10 C9 C8 107.7(5) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
C9 C10 C11 107.2(5) . . ?
C9 C10 H10 126.4 . . ?
C11 C10 H10 126.4 . . ?
N3 C11 C12 125.8(4) . . ?
N3 C11 C10 110.0(4) . . ?
C12 C11 C10 124.0(4) . . ?
C11 C12 C13 122.7(4) . . ?
C11 C12 C38 119.6(4) . . ?
C13 C12 C38 117.7(4) . . ?
N4 C13 C12 126.7(4) . . ?
N4 C13 C14 110.1(4) . . ?
C12 C13 C14 122.9(4) . . ?
C15 C14 C13 107.4(4) . . ?
C15 C14 H14 126.3 . . ?
C13 C14 H14 126.3 . . ?
C14 C15 C16 107.0(4) . . ?
C14 C15 H15 126.5 . . ?
C16 C15 H15 126.5 . . ?
C17 C16 N4 126.0(4) . . ?
C17 C16 C15 124.3(4) . . ?
N4 C16 C15 109.6(4) . . ?
C16 C17 C18 123.0(4) . . ?
C16 C17 C44 118.1(4) . . ?
C18 C17 C44 118.9(4) . . ?
N5 C18 C17 125.4(4) . . ?
N5 C18 C19 110.0(4) . . ?
C17 C18 C19 124.5(4) . . ?
C20 C19 C18 107.6(4) . . ?
C20 C19 H19 126.2 . . ?
C18 C19 H19 126.2 . . ?
C19 C20 C21 107.3(4) . . ?
C19 C20 H20 126.4 . . ?
C21 C20 H20 126.4 . . ?
C22 C21 N5 125.5(4) . . ?
C22 C21 C20 124.3(4) . . ?
N5 C21 C20 110.0(4) . . ?
C21 C22 C23 123.2(4) . . ?
C21 C22 C26 119.9(4) . . ?
C23 C22 C26 116.8(4) . . ?
N2 C23 C22 126.0(4) . . ?
N2 C23 C24 110.1(4) . . ?
C22 C23 C24 123.9(4) . . ?
C25 C24 C23 107.4(4) . . ?
C25 C24 H24 126.3 . . ?
C23 C24 H24 126.3 . . ?
C24 C25 C6 107.0(4) . . ?
C24 C25 H25 126.5 . . ?
C6 C25 H25 126.5 . . ?
C27 C26 C31 118.8(4) . . ?
C27 C26 C22 120.6(5) . . ?
C31 C26 C22 120.5(4) . . ?
C26 C27 C28 120.5(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.9(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 119.1(6) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
O50 C31 C30 124.1(5) . . ?
O50 C31 C26 115.2(4) . . ?
C30 C31 C26 120.8(5) . . ?
C37 C32 C33 117.2(6) . . ?
C37 C32 C7 122.7(6) . . ?
C33 C32 C7 119.4(7) . . ?
C34 C33 C32 123.5(9) . . ?
C34 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C35 C34 C33 115.3(8) . . ?
C35 C34 H34 122.4 . . ?
C33 C34 H34 122.4 . . ?
C34 C35 C36 125.6(7) . . ?
C34 C35 H35 117.2 . . ?
C36 C35 H35 117.2 . . ?
C35 C36 C37 116.8(7) . . ?
C35 C36 H36 121.6 . . ?
C37 C36 H36 121.6 . . ?
C32 C37 O54 114.1(5) . . ?
C32 C37 C36 121.7(6) . . ?
O54 C37 C36 124.2(7) . . ?
C43 C38 C39 119.2(4) . . ?
C43 C38 C12 120.4(4) . . ?
C39 C38 C12 120.5(5) . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 120.6(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C43 C42 C41 119.3(5) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
O58 C43 C38 115.5(4) . . ?
O58 C43 C42 124.0(5) . . ?
C38 C43 C42 120.5(5) . . ?
C49 C44 C45 118.4(4) . . ?
C49 C44 C17 119.2(4) . . ?
C45 C44 C17 122.4(4) . . ?
C46 C45 C44 121.0(5) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 119.8(4) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C49 120.1(5) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
O62 C49 C44 117.7(4) . . ?
O62 C49 C48 121.5(4) . . ?
C44 C49 C48 120.7(4) . . ?
C31 O50 C51 117.3(4) . . ?
O50 C51 C52 109.1(4) . . ?
O50 C51 H51A 109.9 . . ?
C52 C51 H51A 109.9 . . ?
O50 C51 H51B 109.9 . . ?
C52 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O53 C52 C51 110.8(4) . . ?
O53 C52 H52A 109.5 . . ?
C51 C52 H52A 109.5 . . ?
O53 C52 H52B 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C66 O53 C52 115.6(4) . . ?
C37 O54 C55 118.5(5) . . ?
O54 C55 C56 110.9(5) . . ?
O54 C55 H55A 109.5 . . ?
C56 C55 H55A 109.5 . . ?
O54 C55 H55B 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
O57 C56 C55 111.4(5) . . ?
O57 C56 H56A 109.3 . . ?
C55 C56 H56A 109.3 . . ?
O57 C56 H56B 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C67 O57 C56 115.7(4) . . ?
C43 O58 C59 117.4(4) . . ?
O58 C59 C60 108.4(4) . . ?
O58 C59 H59A 110.0 . . ?
C60 C59 H59A 110.0 . . ?
O58 C59 H59B 110.0 . . ?
C60 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
O61 C60 C59 109.9(4) . . ?
O61 C60 H60A 109.7 . . ?
C59 C60 H60A 109.7 . . ?
O61 C60 H60B 109.7 . . ?
C59 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C73 O61 C60 115.3(4) . . ?
C49 O62 C63 115.4(3) . . ?
O62 C63 C64 111.0(4) . . ?
O62 C63 H63A 109.4 . . ?
C64 C63 H63A 109.4 . . ?
O62 C63 H63B 109.4 . . ?
C64 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
O65 C64 C63 110.8(4) . . ?
O65 C64 H64A 109.5 . . ?
C63 C64 H64A 109.5 . . ?
O65 C64 H64B 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C72 O65 C64 115.7(4) . . ?
O53 C66 C71 124.0(4) . . ?
O53 C66 C67 116.9(4) . . ?
C71 C66 C67 119.0(4) . . ?
O57 C67 C68 124.7(4) . . ?
O57 C67 C66 116.3(4) . . ?
C68 C67 C66 119.0(4) . . ?
C67 C68 C69 121.2(4) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C70 C69 C68 119.6(4) . . ?
C70 C69 C80 122.5(4) . . ?
C68 C69 C80 117.7(4) . . ?
C69 C70 C71 119.1(4) . . ?
C69 C70 C81 122.0(4) . . ?
C71 C70 C81 118.7(4) . . ?
C66 C71 C70 121.9(4) . . ?
C66 C71 H71 119.0 . . ?
C70 C71 H71 119.0 . . ?
O65 C72 C77 119.7(4) . . ?
O65 C72 C73 120.0(4) . . ?
C77 C72 C73 120.0(4) . . ?
O61 C73 C72 117.7(4) . . ?
O61 C73 C74 124.1(4) . . ?
C72 C73 C74 118.2(4) . . ?
C75 C74 C73 121.3(4) . . ?
C75 C74 H74 119.4 . . ?
C73 C74 H74 119.4 . . ?
C76 C75 C74 120.5(4) . . ?
C76 C75 C78 121.2(4) . . ?
C74 C75 C78 118.3(4) . . ?
C75 C76 C77 117.7(4) . . ?
C75 C76 C79 121.9(4) . . ?
C77 C76 C79 120.4(4) . . ?
C72 C77 C76 122.2(4) . . ?
C72 C77 H77 118.9 . . ?
C76 C77 H77 118.9 . . ?
N85 C78 C75 112.6(3) . . ?
N85 C78 H78A 109.1 . . ?
C75 C78 H78A 109.1 . . ?
N85 C78 H78B 109.1 . . ?
C75 C78 H78B 109.1 . . ?
H78A C78 H78B 107.8 . . ?
N84 C79 C76 114.7(3) . . ?
N84 C79 H79A 108.6 . . ?
C76 C79 H79A 108.6 . . ?
N84 C79 H79B 108.6 . . ?
C76 C79 H79B 108.6 . . ?
H79A C79 H79B 107.6 . . ?
N83 C80 C69 116.7(4) . . ?
N83 C80 H80A 108.1 . . ?
C69 C80 H80A 108.1 . . ?
N83 C80 H80B 108.1 . . ?
C69 C80 H80B 108.1 . . ?
H80A C80 H80B 107.3 . . ?
N82 C81 C70 113.8(4) . . ?
N82 C81 H81A 108.8 . . ?
C70 C81 H81A 108.8 . . ?
N82 C81 H81B 108.8 . . ?
C70 C81 H81B 108.8 . . ?
H81A C81 H81B 107.7 . . ?
C86 N82 C90 113.9(3) . . ?
C86 N82 C81 123.6(4) . . ?
C90 N82 C81 122.5(4) . . ?
C87 N83 C90 110.5(3) . . ?
C87 N83 C80 118.5(4) . . ?
C90 N83 C80 120.2(4) . . ?
C86 N84 C91 110.9(3) . . ?
C86 N84 C79 118.5(4) . . ?
C91 N84 C79 120.8(3) . . ?
C87 N85 C91 113.4(4) . . ?
C87 N85 C78 123.0(4) . . ?
C91 N85 C78 123.2(3) . . ?
O88 C86 N82 126.1(4) . . ?
O88 C86 N84 125.9(4) . . ?
N82 C86 N84 108.0(4) . . ?
O89 C87 N85 126.3(5) . . ?
O89 C87 N83 125.6(4) . . ?
N85 C87 N83 108.0(4) . . ?
N82 C90 N83 111.1(3) . . ?
N82 C90 C92 112.5(4) . . ?
N83 C90 C92 113.2(4) . . ?
N82 C90 C91 101.0(3) . . ?
N83 C90 C91 102.2(3) . . ?
C92 C90 C91 115.8(3) . . ?
N85 C91 N84 111.7(3) . . ?
N85 C91 C98 111.9(3) . . ?
N84 C91 C98 112.9(3) . . ?
N85 C91 C90 101.0(3) . . ?
N84 C91 C90 102.8(3) . . ?
C98 C91 C90 115.7(4) . . ?
C97 C92 C93 119.5(5) . . ?
C97 C92 C90 120.3(5) . . ?
C93 C92 C90 120.1(5) . . ?
C94 C93 C92 120.0(6) . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C95 C94 C93 120.5(7) . . ?
C95 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C94 C95 C96 120.6(6) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 H95 119.7 . . ?
C97 C96 C95 119.7(7) . . ?
C97 C96 H96 120.2 . . ?
C95 C96 H96 120.2 . . ?
C92 C97 C96 119.7(7) . . ?
C92 C97 H97 120.1 . . ?
C96 C97 H97 120.1 . . ?
C99 C98 C103 119.1(4) . . ?
C99 C98 C91 121.1(4) . . ?
C103 C98 C91 119.7(4) . . ?
C98 C99 C100 120.6(5) . . ?
C98 C99 H99 119.7 . . ?
C100 C99 H99 119.7 . . ?
C101 C100 C99 120.1(5) . . ?
C101 C100 H100 120.0 . . ?
C99 C100 H100 120.0 . . ?
C100 C101 C102 120.2(5) . . ?
C100 C101 H101 119.9 . . ?
C102 C101 H101 119.9 . . ?
C101 C102 C103 120.1(5) . . ?
C101 C102 H102 119.9 . . ?
C103 C102 H102 119.9 . . ?
C98 C103 C102 119.8(5) . . ?
C98 C103 H103 120.1 . . ?
C102 C103 H103 120.1 . . ?
C109 N104 C105 117.7(4) . . ?
C109 N104 Co1 121.4(3) . . ?
C105 N104 Co1 120.9(3) . . ?
N104 C105 C106 122.6(5) . . ?
N104 C105 H105 118.7 . . ?
C106 C105 H105 118.7 . . ?
C107 C106 C105 119.8(5) . . ?
C107 C106 H106 120.1 . . ?
C105 C106 H106 120.1 . . ?
C108 C107 C106 117.4(5) . . ?
C108 C107 H107 121.3 . . ?
C106 C107 H107 121.3 . . ?
C107 C108 C109 120.1(5) . . ?
C107 C108 H108 120.0 . . ?
C109 C108 H108 120.0 . . ?
N104 C109 C108 122.3(5) . . ?
N104 C109 H109 118.8 . . ?
C108 C109 H109 118.8 . . ?
C115 N110 C111 117.5(5) . . ?
C115 N110 Co1 121.4(4) . . ?
C111 N110 Co1 121.1(4) . . ?
N110 C111 C112 123.1(7) . . ?
N110 C111 H111 118.4 . . ?
C112 C111 H111 118.4 . . ?
C113 C112 C111 120.3(8) . . ?
C113 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
C114 C113 C112 116.8(7) . . ?
C114 C113 H113 121.6 . . ?
C112 C113 H113 121.6 . . ?
C113 C114 C115 121.4(8) . . ?
C113 C114 H114 119.3 . . ?
C115 C114 H114 119.3 . . ?
N110 C115 C114 120.7(8) . . ?
N110 C115 H115 119.7 . . ?
C114 C115 H115 119.7 . . ?
Cl19 C116 Cl18 110.4(3) . . ?
Cl19 C116 Cl17 111.3(3) . . ?
Cl18 C116 Cl17 110.4(3) . . ?
Cl19 C116 H116 108.2 . . ?
Cl18 C116 H116 108.2 . . ?
Cl17 C116 H116 108.2 . . ?
Cl2B C120 Cl21 135.5(7) . . ?
Cl2A C120 Cl21 112.9(5) . . ?
Cl2B C120 Cl22 113.3(6) . . ?
Cl2A C120 Cl22 111.4(6) . . ?
Cl21 C120 Cl22 110.4(5) . . ?
Cl2A C120 H120 107.3 . . ?
Cl21 C120 H120 107.3 . . ?
Cl22 C120 H120 107.3 . . ?
Cl26 C124 Cl25 108.9(4) . . ?
Cl26 C124 Cl27 110.5(4) . . ?
Cl25 C124 Cl27 109.0(5) . . ?
Cl26 C124 H124 109.5 . . ?
Cl25 C124 H124 109.5 . . ?
Cl27 C124 H124 109.5 . . ?
Cl31 C128 Cl29 109.2(4) . . ?
Cl31 C128 Cl30 111.3(4) . . ?
Cl29 C128 Cl30 108.4(4) . . ?
Cl31 C128 H128 109.3 . . ?
Cl29 C128 H128 109.3 . . ?
Cl30 C128 H128 109.3 . . ?
Cl3A C132 Cl4A 116.1(5) . . ?
Cl3A C132 Cl5A 110.2(6) . . ?
Cl4A C132 Cl5A 97.0(6) . . ?
Cl3A C132 H132 110.9 . . ?
Cl4A C132 H132 110.9 . . ?
Cl5A C132 H132 110.9 . . ?
Cl38 C136 Cl37 116.4(8) . . ?
Cl38 C136 Cl39 108.4(6) . . ?
Cl37 C136 Cl39 110.6(6) . . ?
Cl38 C136 H136 107.0 . . ?
Cl37 C136 H136 107.0 . . ?
Cl39 C136 H136 107.0 . . ?

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
C23 N2 C6 C7 174.2(5) . . . . ?
Co1 N2 C6 C7 -3.2(7) . . . . ?
C23 N2 C6 C25 -0.8(5) . . . . ?
Co1 N2 C6 C25 -178.2(3) . . . . ?
N2 C6 C7 C8 1.1(9) . . . . ?
C25 C6 C7 C8 175.5(6) . . . . ?
N2 C6 C7 C32 -172.2(5) . . . . ?
C25 C6 C7 C32 2.2(8) . . . . ?
C6 C7 C8 N3 -3.2(10) . . . . ?
C32 C7 C8 N3 169.9(6) . . . . ?
C6 C7 C8 C9 -179.5(6) . . . . ?
C32 C7 C8 C9 -6.4(10) . . . . ?
C11 N3 C8 C7 -175.6(6) . . . . ?
Co1 N3 C8 C7 7.1(8) . . . . ?
C11 N3 C8 C9 1.1(6) . . . . ?
Co1 N3 C8 C9 -176.2(4) . . . . ?
C7 C8 C9 C10 176.4(6) . . . . ?
N3 C8 C9 C10 -0.4(8) . . . . ?
C8 C9 C10 C11 -0.5(8) . . . . ?
C8 N3 C11 C12 -177.2(5) . . . . ?
Co1 N3 C11 C12 0.1(7) . . . . ?
C8 N3 C11 C10 -1.4(6) . . . . ?
Co1 N3 C11 C10 175.8(4) . . . . ?
C9 C10 C11 N3 1.2(7) . . . . ?
C9 C10 C11 C12 177.1(6) . . . . ?
N3 C11 C12 C13 4.1(8) . . . . ?
C10 C11 C12 C13 -171.1(6) . . . . ?
N3 C11 C12 C38 -178.2(5) . . . . ?
C10 C11 C12 C38 6.6(8) . . . . ?
C16 N4 C13 C12 173.5(5) . . . . ?
Co1 N4 C13 C12 -6.5(8) . . . . ?
C16 N4 C13 C14 -0.7(6) . . . . ?
Co1 N4 C13 C14 179.2(4) . . . . ?
C11 C12 C13 N4 -0.7(9) . . . . ?
C38 C12 C13 N4 -178.5(5) . . . . ?
C11 C12 C13 C14 172.9(6) . . . . ?
C38 C12 C13 C14 -4.9(8) . . . . ?
N4 C13 C14 C15 1.3(7) . . . . ?
C12 C13 C14 C15 -173.2(5) . . . . ?
C13 C14 C15 C16 -1.3(7) . . . . ?
C13 N4 C16 C17 176.8(5) . . . . ?
Co1 N4 C16 C17 -3.1(7) . . . . ?
C13 N4 C16 C15 -0.1(6) . . . . ?
Co1 N4 C16 C15 180.0(4) . . . . ?
C14 C15 C16 C17 -176.1(5) . . . . ?
C14 C15 C16 N4 0.9(7) . . . . ?
N4 C16 C17 C18 -6.2(8) . . . . ?
C15 C16 C17 C18 170.3(5) . . . . ?
N4 C16 C17 C44 175.0(4) . . . . ?
C15 C16 C17 C44 -8.5(7) . . . . ?
C21 N5 C18 C17 -178.3(4) . . . . ?
Co1 N5 C18 C17 5.0(7) . . . . ?
C21 N5 C18 C19 -0.4(5) . . . . ?
Co1 N5 C18 C19 -177.1(3) . . . . ?
C16 C17 C18 N5 5.2(7) . . . . ?
C44 C17 C18 N5 -176.0(4) . . . . ?
C16 C17 C18 C19 -172.4(5) . . . . ?
C44 C17 C18 C19 6.4(7) . . . . ?
N5 C18 C19 C20 -1.1(6) . . . . ?
C17 C18 C19 C20 176.8(5) . . . . ?
C18 C19 C20 C21 2.1(5) . . . . ?
C18 N5 C21 C22 -172.6(4) . . . . ?
Co1 N5 C21 C22 4.1(7) . . . . ?
C18 N5 C21 C20 1.7(5) . . . . ?
Co1 N5 C21 C20 178.4(3) . . . . ?
C19 C20 C21 C22 172.0(5) . . . . ?
C19 C20 C21 N5 -2.4(5) . . . . ?
N5 C21 C22 C23 3.2(7) . . . . ?
C20 C21 C22 C23 -170.3(5) . . . . ?
N5 C21 C22 C26 179.2(4) . . . . ?
C20 C21 C22 C26 5.7(7) . . . . ?
C6 N2 C23 C22 -179.8(5) . . . . ?
Co1 N2 C23 C22 -2.4(7) . . . . ?
C6 N2 C23 C24 0.8(5) . . . . ?
Co1 N2 C23 C24 178.2(3) . . . . ?
C21 C22 C23 N2 -4.1(7) . . . . ?
C26 C22 C23 N2 179.8(4) . . . . ?
C21 C22 C23 C24 175.3(5) . . . . ?
C26 C22 C23 C24 -0.9(7) . . . . ?
N2 C23 C24 C25 -0.5(6) . . . . ?
C22 C23 C24 C25 -179.9(5) . . . . ?
C23 C24 C25 C6 -0.1(6) . . . . ?
N2 C6 C25 C24 0.6(6) . . . . ?
C7 C6 C25 C24 -174.6(5) . . . . ?
C21 C22 C26 C27 81.7(6) . . . . ?
C23 C22 C26 C27 -102.0(5) . . . . ?
C21 C22 C26 C31 -102.0(5) . . . . ?
C23 C22 C26 C31 74.3(6) . . . . ?
C31 C26 C27 C28 -1.5(7) . . . . ?
C22 C26 C27 C28 174.9(5) . . . . ?
C26 C27 C28 C29 0.5(8) . . . . ?
C27 C28 C29 C30 0.2(8) . . . . ?
C28 C29 C30 C31 0.1(8) . . . . ?
C29 C30 C31 O50 179.6(5) . . . . ?
C29 C30 C31 C26 -1.1(7) . . . . ?
C27 C26 C31 O50 -178.8(4) . . . . ?
C22 C26 C31 O50 4.8(6) . . . . ?
C27 C26 C31 C30 1.7(7) . . . . ?
C22 C26 C31 C30 -174.6(4) . . . . ?
C8 C7 C32 C37 118.2(7) . . . . ?
C6 C7 C32 C37 -68.3(8) . . . . ?
C8 C7 C32 C33 -71.7(8) . . . . ?
C6 C7 C32 C33 101.9(7) . . . . ?
C37 C32 C33 C34 -0.9(10) . . . . ?
C7 C32 C33 C34 -171.6(6) . . . . ?
C32 C33 C34 C35 0.4(10) . . . . ?
C33 C34 C35 C36 -0.3(11) . . . . ?
C34 C35 C36 C37 0.6(11) . . . . ?
C33 C32 C37 O54 179.3(6) . . . . ?
C7 C32 C37 O54 -10.3(9) . . . . ?
C33 C32 C37 C36 1.2(9) . . . . ?
C7 C32 C37 C36 171.6(6) . . . . ?
C35 C36 C37 C32 -1.1(10) . . . . ?
C35 C36 C37 O54 -178.9(6) . . . . ?
C11 C12 C38 C43 -102.2(6) . . . . ?
C13 C12 C38 C43 75.7(6) . . . . ?
C11 C12 C38 C39 77.6(6) . . . . ?
C13 C12 C38 C39 -104.5(6) . . . . ?
C43 C38 C39 C40 -0.9(8) . . . . ?
C12 C38 C39 C40 179.3(5) . . . . ?
C38 C39 C40 C41 -1.5(8) . . . . ?
C39 C40 C41 C42 1.9(8) . . . . ?
C40 C41 C42 C43 0.0(8) . . . . ?
C39 C38 C43 O58 -177.5(4) . . . . ?
C12 C38 C43 O58 2.3(7) . . . . ?
C39 C38 C43 C42 2.8(7) . . . . ?
C12 C38 C43 C42 -177.4(4) . . . . ?
C41 C42 C43 O58 178.0(5) . . . . ?
C41 C42 C43 C38 -2.4(7) . . . . ?
C16 C17 C44 C49 -103.3(5) . . . . ?
C18 C17 C44 C49 77.9(5) . . . . ?
C16 C17 C44 C45 75.2(6) . . . . ?
C18 C17 C44 C45 -103.7(5) . . . . ?
C49 C44 C45 C46 -0.9(7) . . . . ?
C17 C44 C45 C46 -179.4(4) . . . . ?
C44 C45 C46 C47 -0.5(8) . . . . ?
C45 C46 C47 C48 1.2(8) . . . . ?
C46 C47 C48 C49 -0.3(7) . . . . ?
C45 C44 C49 O62 179.3(4) . . . . ?
C17 C44 C49 O62 -2.2(6) . . . . ?
C45 C44 C49 C48 1.8(6) . . . . ?
C17 C44 C49 C48 -179.7(4) . . . . ?
C47 C48 C49 O62 -178.5(4) . . . . ?
C47 C48 C49 C44 -1.2(7) . . . . ?
C30 C31 O50 C51 7.3(7) . . . . ?
C26 C31 O50 C51 -172.1(4) . . . . ?
C31 O50 C51 C52 -172.7(4) . . . . ?
O50 C51 C52 O53 -70.8(5) . . . . ?
C51 C52 O53 C66 -171.3(4) . . . . ?
C32 C37 O54 C55 178.4(6) . . . . ?
C36 C37 O54 C55 -3.6(10) . . . . ?
C37 O54 C55 C56 170.2(6) . . . . ?
O54 C55 C56 O57 69.5(7) . . . . ?
C55 C56 O57 C67 -178.2(5) . . . . ?
C38 C43 O58 C59 179.8(4) . . . . ?
C42 C43 O58 C59 -0.6(7) . . . . ?
C43 O58 C59 C60 -167.3(4) . . . . ?
O58 C59 C60 O61 -73.2(6) . . . . ?
C59 C60 O61 C73 -166.0(4) . . . . ?
C44 C49 O62 C63 122.7(4) . . . . ?
C48 C49 O62 C63 -59.9(6) . . . . ?
C49 O62 C63 C64 -69.7(5) . . . . ?
O62 C63 C64 O65 167.6(4) . . . . ?
C63 C64 O65 C72 85.9(5) . . . . ?
C52 O53 C66 C71 -12.7(7) . . . . ?
C52 O53 C66 C67 169.4(4) . . . . ?
C56 O57 C67 C68 -3.5(7) . . . . ?
C56 O57 C67 C66 177.6(5) . . . . ?
O53 C66 C67 O57 -0.1(6) . . . . ?
C71 C66 C67 O57 -178.1(4) . . . . ?
O53 C66 C67 C68 -179.1(4) . . . . ?
C71 C66 C67 C68 2.9(7) . . . . ?
O57 C67 C68 C69 -179.0(5) . . . . ?
C66 C67 C68 C69 -0.1(7) . . . . ?
C67 C68 C69 C70 -3.7(7) . . . . ?
C67 C68 C69 C80 171.4(4) . . . . ?
C68 C69 C70 C71 4.6(7) . . . . ?
C80 C69 C70 C71 -170.3(4) . . . . ?
C68 C69 C70 C81 -179.7(4) . . . . ?
C80 C69 C70 C81 5.4(7) . . . . ?
O53 C66 C71 C70 -179.9(4) . . . . ?
C67 C66 C71 C70 -2.0(7) . . . . ?
C69 C70 C71 C66 -1.8(7) . . . . ?
C81 C70 C71 C66 -177.6(4) . . . . ?
C64 O65 C72 C77 -102.0(5) . . . . ?
C64 O65 C72 C73 83.5(5) . . . . ?
C60 O61 C73 C72 173.0(4) . . . . ?
C60 O61 C73 C74 -7.3(6) . . . . ?
O65 C72 C73 O61 -4.4(6) . . . . ?
C77 C72 C73 O61 -178.9(4) . . . . ?
O65 C72 C73 C74 175.8(4) . . . . ?
C77 C72 C73 C74 1.3(6) . . . . ?
O61 C73 C74 C75 178.1(4) . . . . ?
C72 C73 C74 C75 -2.2(6) . . . . ?
C73 C74 C75 C76 1.3(6) . . . . ?
C73 C74 C75 C78 -178.8(4) . . . . ?
C74 C75 C76 C77 0.5(6) . . . . ?
C78 C75 C76 C77 -179.4(4) . . . . ?
C74 C75 C76 C79 -178.7(4) . . . . ?
C78 C75 C76 C79 1.5(6) . . . . ?
O65 C72 C77 C76 -174.0(4) . . . . ?
C73 C72 C77 C76 0.4(6) . . . . ?
C75 C76 C77 C72 -1.4(6) . . . . ?
C79 C76 C77 C72 177.8(4) . . . . ?
C76 C75 C78 N85 57.6(5) . . . . ?
C74 C75 C78 N85 -122.3(4) . . . . ?
C75 C76 C79 N84 -60.7(5) . . . . ?
C77 C76 C79 N84 120.2(4) . . . . ?
C70 C69 C80 N83 -59.5(6) . . . . ?
C68 C69 C80 N83 125.5(5) . . . . ?
C69 C70 C81 N82 51.3(6) . . . . ?
C71 C70 C81 N82 -133.0(4) . . . . ?
C70 C81 N82 C86 103.8(5) . . . . ?
C70 C81 N82 C90 -78.5(5) . . . . ?
C69 C80 N83 C87 -67.3(5) . . . . ?
C69 C80 N83 C90 73.6(6) . . . . ?
C76 C79 N84 C86 -67.0(5) . . . . ?
C76 C79 N84 C91 75.8(5) . . . . ?
C75 C78 N85 C87 93.2(5) . . . . ?
C75 C78 N85 C91 -79.1(5) . . . . ?
C90 N82 C86 O88 179.7(4) . . . . ?
C81 N82 C86 O88 -2.5(7) . . . . ?
C90 N82 C86 N84 -2.4(5) . . . . ?
C81 N82 C86 N84 175.4(4) . . . . ?
C91 N84 C86 O88 -167.9(4) . . . . ?
C79 N84 C86 O88 -21.7(6) . . . . ?
C91 N84 C86 N82 14.2(5) . . . . ?
C79 N84 C86 N82 160.4(4) . . . . ?
C91 N85 C87 O89 172.9(4) . . . . ?
C78 N85 C87 O89 -0.1(7) . . . . ?
C91 N85 C87 N83 -10.2(5) . . . . ?
C78 N85 C87 N83 176.8(3) . . . . ?
C90 N83 C87 O89 -161.8(4) . . . . ?
C80 N83 C87 O89 -17.4(6) . . . . ?
C90 N83 C87 N85 21.3(5) . . . . ?
C80 N83 C87 N85 165.7(3) . . . . ?
C86 N82 C90 N83 -116.7(4) . . . . ?
C81 N82 C90 N83 65.5(5) . . . . ?
C86 N82 C90 C92 115.3(4) . . . . ?
C81 N82 C90 C92 -62.6(5) . . . . ?
C86 N82 C90 C91 -8.8(5) . . . . ?
C81 N82 C90 C91 173.3(4) . . . . ?
C87 N83 C90 N82 84.5(4) . . . . ?
C80 N83 C90 N82 -59.2(5) . . . . ?
C87 N83 C90 C92 -147.8(4) . . . . ?
C80 N83 C90 C92 68.5(5) . . . . ?
C87 N83 C90 C91 -22.6(4) . . . . ?
C80 N83 C90 C91 -166.2(4) . . . . ?
C87 N85 C91 N84 -112.4(4) . . . . ?
C78 N85 C91 N84 60.6(5) . . . . ?
C87 N85 C91 C98 119.9(4) . . . . ?
C78 N85 C91 C98 -67.2(5) . . . . ?
C87 N85 C91 C90 -3.8(4) . . . . ?
C78 N85 C91 C90 169.2(4) . . . . ?
C86 N84 C91 N85 88.6(4) . . . . ?
C79 N84 C91 N85 -56.7(5) . . . . ?
C86 N84 C91 C98 -144.3(4) . . . . ?
C79 N84 C91 C98 70.4(5) . . . . ?
C86 N84 C91 C90 -18.9(4) . . . . ?
C79 N84 C91 C90 -164.2(4) . . . . ?
N82 C90 C91 N85 -99.6(3) . . . . ?
N83 C90 C91 N85 15.1(4) . . . . ?
C92 C90 C91 N85 138.6(4) . . . . ?
N82 C90 C91 N84 15.9(4) . . . . ?
N83 C90 C91 N84 130.6(3) . . . . ?
C92 C90 C91 N84 -105.9(4) . . . . ?
N82 C90 C91 C98 139.4(4) . . . . ?
N83 C90 C91 C98 -105.9(4) . . . . ?
C92 C90 C91 C98 17.6(5) . . . . ?
N82 C90 C92 C97 155.0(4) . . . . ?
N83 C90 C92 C97 28.0(6) . . . . ?
C91 C90 C92 C97 -89.5(5) . . . . ?
N82 C90 C92 C93 -27.1(6) . . . . ?
N83 C90 C92 C93 -154.1(4) . . . . ?
C91 C90 C92 C93 88.4(5) . . . . ?
C97 C92 C93 C94 -1.0(8) . . . . ?
C90 C92 C93 C94 -178.9(5) . . . . ?
C92 C93 C94 C95 0.3(9) . . . . ?
C93 C94 C95 C96 0.4(10) . . . . ?
C94 C95 C96 C97 -0.3(10) . . . . ?
C93 C92 C97 C96 1.0(8) . . . . ?
C90 C92 C97 C96 179.0(5) . . . . ?
C95 C96 C97 C92 -0.4(9) . . . . ?
N85 C91 C98 C99 156.0(4) . . . . ?
N84 C91 C98 C99 28.9(6) . . . . ?
C90 C91 C98 C99 -89.1(5) . . . . ?
N85 C91 C98 C103 -28.7(5) . . . . ?
N84 C91 C98 C103 -155.7(4) . . . . ?
C90 C91 C98 C103 86.2(5) . . . . ?
C103 C98 C99 C100 0.1(7) . . . . ?
C91 C98 C99 C100 175.5(4) . . . . ?
C98 C99 C100 C101 0.3(7) . . . . ?
C99 C100 C101 C102 -0.1(8) . . . . ?
C100 C101 C102 C103 -0.4(8) . . . . ?
C99 C98 C103 C102 -0.6(7) . . . . ?
C91 C98 C103 C102 -176.1(4) . . . . ?
C101 C102 C103 C98 0.8(8) . . . . ?
C109 N104 C105 C106 2.0(7) . . . . ?
Co1 N104 C105 C106 -176.1(4) . . . . ?
N104 C105 C106 C107 -3.3(8) . . . . ?
C105 C106 C107 C108 2.2(8) . . . . ?
C106 C107 C108 C109 0.1(8) . . . . ?
C105 N104 C109 C108 0.4(7) . . . . ?
Co1 N104 C109 C108 178.5(4) . . . . ?
C107 C108 C109 N104 -1.4(8) . . . . ?
C115 N110 C111 C112 0.8(10) . . . . ?
Co1 N110 C111 C112 179.1(6) . . . . ?
N110 C111 C112 C113 3.5(13) . . . . ?
C111 C112 C113 C114 -3.4(14) . . . . ?
C112 C113 C114 C115 -0.6(17) . . . . ?
C111 N110 C115 C114 -4.8(12) . . . . ?
Co1 N110 C115 C114 176.8(7) . . . . ?
C113 C114 C115 N110 4.9(17) . . . . ?

_refine_diff_density_max         2.150
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.115


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_p2126a_sq
_database_code_depnum_ccdc_archive 'CCDC 2255455'
loop_
_audit_author_name
_audit_author_address
'P. Tinnemans' 'Radboud University Nijmegen'
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-08-24 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         'C84 H62 Cl Co N8 O10, 3(C H Cl3) [+ solvent]'
_chemical_formula_sum            'C87 H65 Cl10 Co N8 O10 [+ solvent]'
_chemical_formula_weight         1795.90

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

_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                   12.0482(6)
_cell_length_b                   18.3543(9)
_cell_length_c                   22.3068(11)
_cell_angle_alpha                83.0587(17)
_cell_angle_beta                 77.5078(17)
_cell_angle_gamma                83.6713(18)
_cell_volume                     4762.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9832
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      31.0

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.335
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    0.517
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Bruker D8 Quest Apex3'
_diffrn_radiation_detector       'Photon II 14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            137129
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.880
_diffrn_reflns_theta_max         31.705
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             31868
_reflns_number_gt                17815
_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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'SAINT (v8.40A) ,SADABS-2016/2'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON, Shelxle'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1605P)²+8.9365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         31868
_refine_ls_number_parameters     1045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.0999
_refine_ls_wR_factor_ref         0.3350
_refine_ls_wR_factor_gt          0.2768
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Co01 Co 0.23922(4) 0.16472(3) 0.28428(2) 0.03239(12) Uani 1 1 d . . . . .
Cl02 Cl 0.18224(11) 0.05483(6) 0.28450(5) 0.0541(3) Uani 1 1 d . . . . .
Cl03 Cl 0.05248(13) 0.51583(10) 0.35657(11) 0.0932(6) Uani 1 1 d . . . . .
Cl04 Cl 0.04056(13) 0.39740(10) 0.01035(8) 0.0800(4) Uani 1 1 d . . . . .
Cl05 Cl 0.24906(16) 0.34207(11) 0.35275(9) 0.0902(5) Uani 1 1 d . . . . .
Cl06 Cl -0.16226(13) 0.47257(12) 0.34114(13) 0.1065(7) Uani 1 1 d . . . . .
Cl07 Cl 0.22395(16) 0.48772(12) -0.04426(11) 0.0997(6) Uani 1 1 d . . . . .
Cl08 Cl 0.25987(18) 0.33027(12) -0.04420(8) 0.0944(6) Uani 1 1 d . . . . .
Cl09 Cl -0.0715(2) 0.41303(13) 0.44771(12) 0.1109(7) Uani 1 1 d . . . . .
Cl10 Cl 0.4015(3) 0.45162(14) 0.29240(10) 0.1329(11) Uani 1 1 d . . . . .
Cl11 Cl 0.3572(3) 0.34175(13) 0.22234(10) 0.1180(8) Uani 1 1 d . . . . .
O012 O 0.3851(2) 0.44432(16) 0.08226(14) 0.0441(6) Uani 1 1 d . . . . .
O013 O 0.4640(3) 0.29254(15) 0.05940(12) 0.0443(6) Uani 1 1 d . . . . .
O014 O 0.1214(3) 0.25832(17) 0.52044(13) 0.0520(8) Uani 1 1 d . . . . .
O015 O 0.6367(3) 0.55891(17) 0.26521(15) 0.0487(7) Uani 1 1 d . . . . .
O016 O 0.1691(3) 0.6481(2) 0.32865(17) 0.0570(8) Uani 1 1 d . . . . .
O017 O 0.5265(3) 0.34073(16) 0.46635(16) 0.0545(8) Uani 1 1 d . . . . .
O018 O 0.2942(3) 0.36246(15) 0.49894(14) 0.0462(7) Uani 1 1 d . . . . .
N019 N 0.3967(3) 0.14441(16) 0.23885(13) 0.0321(6) Uani 1 1 d . . . . .
N020 N 0.5113(3) 0.65506(17) 0.23731(15) 0.0376(6) Uani 1 1 d . . . . .
N021 N 0.3167(3) 0.7070(2) 0.26566(16) 0.0437(7) Uani 1 1 d . . . . .
N022 N 0.0924(3) 0.20528(16) 0.33006(14) 0.0327(6) Uani 1 1 d . . . . .
N023 N 0.2893(3) 0.13533(17) 0.36245(13) 0.0328(6) Uani 1 1 d . . . . .
O024 O 0.5852(4) 0.1839(2) 0.3860(2) 0.0731(11) Uani 1 1 d . . . . .
N025 N 0.1933(3) 0.20376(17) 0.20635(13) 0.0337(6) Uani 1 1 d . . . . .
N026 N 0.5394(3) 0.64161(17) 0.33343(15) 0.0385(7) Uani 1 1 d . . . . .
O027 O 0.1704(3) 0.4916(2) 0.1199(2) 0.0682(10) Uani 1 1 d . . . . .
C028 C 0.4856(4) 0.5374(2) 0.41442(18) 0.0391(8) Uani 1 1 d . . . . .
C029 C 0.3673(3) 0.5502(2) 0.43032(17) 0.0376(7) Uani 1 1 d . . . . .
N030 N 0.3345(3) 0.66405(17) 0.36039(16) 0.0403(7) Uani 1 1 d . . . . .
C031 C 0.4702(4) 0.4089(2) 0.45311(19) 0.0428(8) Uani 1 1 d . . . . .
C032 C 0.4929(3) 0.0990(2) 0.32449(17) 0.0386(8) Uani 1 1 d . . . . .
C033 C 0.4355(4) 0.7148(2) 0.26507(18) 0.0399(8) Uani 1 1 d . . . . .
C034 C 0.5349(4) 0.4666(2) 0.42535(19) 0.0420(8) Uani 1 1 d . . . . .
H034 H 0.615385 0.457210 0.413511 0.050 Uiso 1 1 calc R U . . .
C035 C 0.4506(3) 0.5406(2) 0.12968(17) 0.0373(7) Uani 1 1 d . . . . .
H035 H 0.527796 0.521229 0.118379 0.045 Uiso 1 1 calc R U . . .
C036 C 0.5691(3) 0.6122(2) 0.27701(19) 0.0396(8) Uani 1 1 d . . . . .
C037 C 0.4721(4) 0.2307(2) 0.02991(17) 0.0383(8) Uani 1 1 d . . . . .
C038 C 0.6046(3) 0.0740(2) 0.34259(17) 0.0393(8) Uani 1 1 d . . . . .
C039 C 0.3655(3) 0.5051(2) 0.11481(18) 0.0390(8) Uani 1 1 d . . . . .
C040 C 0.0568(4) 0.2003(2) 0.54413(17) 0.0400(8) Uani 1 1 d . . . . .
C041 C 0.0048(3) 0.2454(2) 0.30655(18) 0.0377(7) Uani 1 1 d . . . . .
C042 C 0.3014(4) 0.4921(2) 0.45697(18) 0.0398(8) Uani 1 1 d . . . . .
H042 H 0.220609 0.500684 0.466538 0.048 Uiso 1 1 calc R U . . .
C043 C 0.4559(4) 0.7608(2) 0.36913(19) 0.0436(9) Uani 1 1 d . . . . .
C044 C 0.0527(3) 0.1986(2) 0.39299(17) 0.0342(7) Uani 1 1 d . . . . .
C045 C 0.2512(4) 0.5322(3) 0.1336(2) 0.0463(9) Uani 1 1 d . . . . .
C046 C 0.4933(3) 0.1203(2) 0.26249(17) 0.0359(7) Uani 1 1 d . . . . .
C047 C 0.4248(3) 0.1689(2) 0.06509(16) 0.0366(7) Uani 1 1 d . . . . .
C048 C 0.1100(3) 0.16068(19) 0.43619(15) 0.0316(6) Uani 1 1 d . . . . .
C049 C 0.2637(4) 0.6693(2) 0.3195(2) 0.0440(9) Uani 1 1 d . . . . .
C050 C 0.2851(4) 0.0934(3) 0.46511(18) 0.0445(9) Uani 1 1 d . . . . .
H050 H 0.256767 0.082333 0.508065 0.053 Uiso 1 1 calc R U . . .
C051 C 0.3943(3) 0.1036(2) 0.37047(16) 0.0394(8) Uani 1 1 d . . . . .
C052 C 0.0484(3) 0.15141(19) 0.50247(16) 0.0342(7) Uani 1 1 d . . . . .
C053 C 0.5240(4) 0.2268(2) -0.03207(18) 0.0459(9) Uani 1 1 d . . . . .
H053 H 0.557766 0.268223 -0.055792 0.055 Uiso 1 1 calc R U . . .
C054 C 0.4363(3) 0.15142(19) 0.17554(16) 0.0335(7) Uani 1 1 d . . . . .
C055 C -0.0196(4) 0.0936(2) 0.5225(2) 0.0443(9) Uani 1 1 d . . . . .
H055 H -0.028841 0.061904 0.493581 0.053 Uiso 1 1 calc R U . . .
C056 C 0.2264(4) 0.5944(3) 0.1650(2) 0.0491(10) Uani 1 1 d . . . . .
H056 H 0.148887 0.612264 0.177994 0.059 Uiso 1 1 calc R U . . .
C057 C 0.4257(3) 0.6041(2) 0.16083(17) 0.0382(8) Uani 1 1 d . . . . .
O058 O -0.0047(4) 0.4071(2) 0.2111(3) 0.1014(19) Uani 1 1 d . . . . .
C059 C 0.3121(4) 0.6322(2) 0.17834(19) 0.0434(8) Uani 1 1 d . . . . .
C060 C 0.1756(4) 0.3783(3) 0.5236(2) 0.0509(10) Uani 1 1 d . . . . .
H06A H 0.134745 0.394145 0.489600 0.061 Uiso 1 1 calc R U . . .
H06B H 0.164983 0.418916 0.550319 0.061 Uiso 1 1 calc R U . . .
C061 C 0.2215(3) 0.12957(19) 0.42065(15) 0.0322(7) Uani 1 1 d . . . . .
C062 C 0.5623(5) 0.7768(3) 0.3740(2) 0.0576(12) Uani 1 1 d . . . . .
H062 H 0.627508 0.746293 0.356882 0.069 Uiso 1 1 calc R U . . .
C063 C 0.5938(3) 0.1169(2) 0.21413(18) 0.0434(9) Uani 1 1 d . . . . .
H063 H 0.670156 0.103995 0.218908 0.052 Uiso 1 1 calc R U . . .
C064 C 0.3522(4) 0.4219(2) 0.46968(18) 0.0410(8) Uani 1 1 d . . . . .
C065 C -0.0863(4) 0.2678(3) 0.3552(2) 0.0455(9) Uani 1 1 d . . . . .
H065 H -0.153819 0.298118 0.350763 0.055 Uiso 1 1 calc R U . . .
C066 C 0.4420(3) 0.6957(2) 0.33565(18) 0.0387(8) Uani 1 1 d . . . . .
C067 C 0.0023(4) 0.1881(3) 0.60556(19) 0.0502(10) Uani 1 1 d . . . . .
H067 H 0.009068 0.220758 0.634277 0.060 Uiso 1 1 calc R U . . .
C068 C 0.3075(4) 0.6269(2) 0.42260(19) 0.0417(8) Uani 1 1 d . . . . .
H06C H 0.224062 0.623440 0.434433 0.050 Uiso 1 1 calc R U . . .
H06D H 0.328450 0.657481 0.451429 0.050 Uiso 1 1 calc R U . . .
C069 C 0.4717(5) 0.7906(2) 0.23620(19) 0.0511(11) Uani 1 1 d . . . . .
C070 C 0.3918(4) 0.0782(3) 0.43423(18) 0.0483(10) Uani 1 1 d . . . . .
H070 H 0.454123 0.055072 0.451236 0.058 Uiso 1 1 calc R U . . .
C071 C 0.0010(4) 0.2598(2) 0.24448(19) 0.0421(8) Uani 1 1 d . . . . .
C072 C 0.0893(4) 0.2366(2) 0.19777(17) 0.0402(8) Uani 1 1 d . . . . .
C073 C 0.1277(5) 0.3110(3) 0.5604(2) 0.0523(11) Uani 1 1 d . . . . .
H07A H 0.176973 0.289947 0.589580 0.063 Uiso 1 1 calc R U . . .
H07B H 0.050567 0.324321 0.584702 0.063 Uiso 1 1 calc R U . . .
C074 C 0.5579(4) 0.1356(2) 0.16065(18) 0.0420(8) Uani 1 1 d . . . . .
H074 H 0.604721 0.137974 0.120402 0.050 Uiso 1 1 calc R U . . .
C075 C 0.5236(4) 0.6414(2) 0.17328(19) 0.0422(8) Uani 1 1 d . . . . .
H07C H 0.595483 0.610121 0.160963 0.051 Uiso 1 1 calc R U . . .
H07D H 0.530078 0.688926 0.147121 0.051 Uiso 1 1 calc R U . . .
C076 C 0.3687(3) 0.17147(19) 0.13205(16) 0.0333(7) Uani 1 1 d . . . . .
C077 C 0.5086(4) 0.3564(2) 0.02372(19) 0.0440(9) Uani 1 1 d . . . . .
H07E H 0.464806 0.373019 -0.008959 0.053 Uiso 1 1 calc R U . . .
H07F H 0.589288 0.344704 0.003662 0.053 Uiso 1 1 calc R U . . .
C078 C 0.5626(4) 0.5986(2) 0.3894(2) 0.0424(8) Uani 1 1 d . . . . .
H07G H 0.555251 0.632381 0.421768 0.051 Uiso 1 1 calc R U . . .
H07H H 0.642625 0.576821 0.380940 0.051 Uiso 1 1 calc R U . . .
C079 C 0.6648(4) 0.0078(3) 0.3286(2) 0.0488(10) Uani 1 1 d . . . . .
H079 H 0.635082 -0.024431 0.306901 0.059 Uiso 1 1 calc R U . . .
C080 C -0.0620(4) 0.1283(3) 0.6250(2) 0.0529(11) Uani 1 1 d . . . . .
H080 H -0.097884 0.119816 0.667260 0.064 Uiso 1 1 calc R U . . .
C081 C -0.0746(4) 0.0806(3) 0.5836(2) 0.0521(11) Uani 1 1 d . . . . .
H081 H -0.119777 0.040066 0.596810 0.062 Uiso 1 1 calc R U . . .
C082 C 0.5260(5) 0.1618(3) -0.0591(2) 0.0569(12) Uani 1 1 d . . . . .
H082 H 0.559219 0.159516 -0.101580 0.068 Uiso 1 1 calc R U . . .
C083 C 0.5005(4) 0.4163(2) 0.0649(2) 0.0429(8) Uani 1 1 d . . . . .
H08A H 0.530427 0.396544 0.102145 0.052 Uiso 1 1 calc R U . . .
H08B H 0.547087 0.456336 0.042918 0.052 Uiso 1 1 calc R U . . .
C084 C 0.6492(4) 0.1197(2) 0.3754(2) 0.0464(9) Uani 1 1 d . . . . .
C085 C 0.2796(4) 0.7036(3) 0.2075(2) 0.0509(10) Uani 1 1 d . . . . .
H08C H 0.311844 0.743951 0.177360 0.061 Uiso 1 1 calc R U . . .
H08D H 0.195437 0.713156 0.215193 0.061 Uiso 1 1 calc R U . . .
C086 C 0.1854(4) 0.2202(3) 0.10240(18) 0.0482(10) Uani 1 1 d . . . . .
H086 H 0.207185 0.218291 0.059025 0.058 Uiso 1 1 calc R U . . .
C087 C -0.0580(4) 0.2377(2) 0.40881(19) 0.0442(9) Uani 1 1 d . . . . .
H087 H -0.102677 0.241539 0.449162 0.053 Uiso 1 1 calc R U . . .
C088 C 0.3612(5) 0.8068(2) 0.3928(2) 0.0557(11) Uani 1 1 d . . . . .
H088 H 0.286912 0.796338 0.390233 0.067 Uiso 1 1 calc R U . . .
C089 C 0.2547(3) 0.1945(2) 0.14764(16) 0.0366(7) Uani 1 1 d . . . . .
C090 C -0.1038(5) 0.3776(3) 0.2103(2) 0.0730(18) Uani 1 1 d . . . . .
C091 C 0.4287(5) 0.1058(2) 0.0375(2) 0.0548(11) Uani 1 1 d . . . . .
H091 H 0.395546 0.064024 0.061072 0.066 Uiso 1 1 calc R U . . .
C092 C -0.1039(4) 0.3010(3) 0.2277(2) 0.0510(11) Uani 1 1 d . . . . .
C093 C 0.8111(4) 0.0323(3) 0.3780(3) 0.0625(13) Uani 1 1 d . . . . .
H093 H 0.881754 0.017606 0.390202 0.075 Uiso 1 1 calc R U . . .
C094 C 0.3934(6) 0.8521(3) 0.2400(2) 0.0667(15) Uani 1 1 d . . . . .
H094 H 0.315536 0.847022 0.258691 0.080 Uiso 1 1 calc R U . . .
C095 C 0.6093(5) 0.2313(3) 0.4243(3) 0.0589(12) Uani 1 1 d . . . . .
H09A H 0.677996 0.256860 0.404239 0.071 Uiso 1 1 calc R U . . .
H09B H 0.621800 0.204373 0.463778 0.071 Uiso 1 1 calc R U . . .
C096 C 0.7691(5) -0.0121(3) 0.3462(3) 0.0620(13) Uani 1 1 d . . . . .
H096 H 0.810855 -0.057378 0.335597 0.074 Uiso 1 1 calc R U . . .
C098 C 0.5852(5) 0.7996(3) 0.2098(2) 0.0603(13) Uani 1 1 d . . . . .
H098 H 0.639874 0.758073 0.207862 0.072 Uiso 1 1 calc R U . . .
C099 C 0.7526(4) 0.0994(3) 0.3933(3) 0.0583(12) Uani 1 1 d . . . . .
H099 H 0.782787 0.130763 0.415550 0.070 Uiso 1 1 calc R U . . .
C100 C 0.0853(4) 0.2468(3) 0.13359(19) 0.0521(11) Uani 1 1 d . . . . .
H100 H 0.022485 0.268692 0.116402 0.063 Uiso 1 1 calc R U . . .
C101 C 0.4802(6) 0.1011(3) -0.0244(2) 0.0641(14) Uani 1 1 d . . . . .
H101 H 0.483611 0.056347 -0.042413 0.077 Uiso 1 1 calc R U . . .
C103 C 0.1880(5) 0.4025(4) -0.0041(3) 0.0661(14) Uani 1 1 d . . . . .
H103 H 0.211813 0.398554 0.036480 0.079 Uiso 1 1 calc R U . . .
C105 C 0.5053(5) 0.2851(3) 0.4346(3) 0.0691(15) Uani 1 1 d . . . . .
H10A H 0.487328 0.306213 0.394428 0.083 Uiso 1 1 calc R U . . .
H10B H 0.439029 0.259682 0.458705 0.083 Uiso 1 1 calc R U . . .
C106 C -0.0374(5) 0.4441(4) 0.3694(4) 0.090(2) Uani 1 1 d . . . . .
H106 H 0.004086 0.402223 0.346569 0.108 Uiso 1 1 calc R U . . .
C107 C 0.4813(7) 0.8826(3) 0.4263(3) 0.0821(19) Uani 1 1 d . . . . .
H107 H 0.489958 0.924115 0.445995 0.098 Uiso 1 1 calc R U . . .
C108 C 0.4294(9) 0.9213(3) 0.2162(3) 0.089(2) Uani 1 1 d . . . . .
H108 H 0.375417 0.963266 0.218484 0.107 Uiso 1 1 calc R U . . .
C110 C 0.5765(7) 0.8364(3) 0.4034(3) 0.0757(17) Uani 1 1 d . . . . .
H110 H 0.650241 0.845534 0.407809 0.091 Uiso 1 1 calc R U . . .
C111 C 0.5397(10) 0.9297(3) 0.1899(3) 0.099(3) Uani 1 1 d . . . . .
H111 H 0.562762 0.977240 0.173946 0.119 Uiso 1 1 calc R U . . .
C112 C 0.3758(7) 0.8685(3) 0.4205(3) 0.0743(17) Uani 1 1 d . . . . .
H112 H 0.311367 0.900966 0.435428 0.089 Uiso 1 1 calc R U . . .
C113 C 0.0533(5) 0.5126(3) 0.1405(4) 0.0762(17) Uani 1 1 d . . . . .
H11A H 0.040394 0.566959 0.134280 0.091 Uiso 1 1 calc R U . . .
H11B H 0.008983 0.491811 0.115048 0.091 Uiso 1 1 calc R U . . .
C114 C 0.6195(7) 0.8692(3) 0.1862(3) 0.083(2) Uani 1 1 d . . . . .
H114 H 0.697146 0.875154 0.167713 0.099 Uiso 1 1 calc R U . . .
C115 C -0.3005(8) 0.3811(5) 0.2036(3) 0.106(3) Uani 1 1 d . . . . .
H115 H -0.367728 0.408834 0.195069 0.127 Uiso 1 1 calc R U . . .
C116 C 0.3062(8) 0.3955(5) 0.2842(4) 0.106(3) Uani 1 1 d . . . . .
H116 H 0.240566 0.428549 0.272836 0.127 Uiso 1 1 calc R U . . .
C117 C -0.2024(5) 0.2656(4) 0.2335(4) 0.083(2) Uani 1 1 d . . . . .
H117 H -0.202804 0.214225 0.246042 0.100 Uiso 1 1 calc R U . . .
C120 C -0.2029(7) 0.4164(5) 0.1986(3) 0.099(3) Uani 1 1 d . . . . .
H120 H -0.204039 0.467966 0.186934 0.119 Uiso 1 1 calc R U . . .
C124 C -0.3023(7) 0.3072(6) 0.2205(4) 0.108(3) Uani 1 1 d . . . . .
H124 H -0.370066 0.283718 0.223611 0.129 Uiso 1 1 calc R U . . .
C125 C 0.0124(7) 0.4890(4) 0.2031(4) 0.0826(18) Uani 1 1 d . . . . .
H12A H -0.060989 0.517345 0.218359 0.099 Uiso 1 1 calc R U . . .
H12B H 0.067622 0.498305 0.227691 0.099 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
Co01 N022 1.959(3) . ?
Co01 N023 1.962(3) . ?
Co01 N019 1.967(3) . ?
Co01 N025 1.967(3) . ?
Co01 Cl02 2.2002(12) . ?
Cl03 C106 1.754(6) . ?
Cl04 C103 1.746(6) . ?
Cl05 C116 1.763(9) . ?
Cl06 C106 1.759(7) . ?
Cl07 C103 1.755(7) . ?
Cl08 C103 1.733(7) . ?
Cl09 C106 1.745(10) . ?
Cl10 C116 1.676(9) . ?
Cl11 C116 1.756(9) . ?
O012 C039 1.375(5) . ?
O012 C083 1.416(5) . ?
O013 C037 1.364(5) . ?
O013 C077 1.423(5) . ?
O014 C040 1.373(5) . ?
O014 C073 1.411(5) . ?
O015 C036 1.218(5) . ?
O016 C049 1.213(5) . ?
O017 C105 1.386(6) . ?
O017 C031 1.388(5) . ?
O018 C064 1.380(5) . ?
O018 C060 1.427(6) . ?
N019 C054 1.385(4) . ?
N019 C046 1.387(5) . ?
N020 C036 1.366(5) . ?
N020 C075 1.453(5) . ?
N020 C033 1.455(5) . ?
N021 C049 1.377(6) . ?
N021 C033 1.451(6) . ?
N021 C085 1.472(6) . ?
N022 C044 1.377(5) . ?
N022 C041 1.380(5) . ?
N023 C051 1.372(5) . ?
N023 C061 1.375(4) . ?
O024 C084 1.352(5) . ?
O024 C095 1.382(6) . ?
N025 C072 1.372(5) . ?
N025 C089 1.377(5) . ?
N026 C036 1.389(5) . ?
N026 C066 1.448(5) . ?
N026 C078 1.458(5) . ?
O027 C045 1.393(5) . ?
O027 C113 1.413(7) . ?
C028 C034 1.385(5) . ?
C028 C029 1.392(6) . ?
C028 C078 1.513(6) . ?
C029 C042 1.397(5) . ?
C029 C068 1.518(5) . ?
N030 C049 1.365(5) . ?
N030 C066 1.449(5) . ?
N030 C068 1.456(5) . ?
C031 C034 1.388(6) . ?
C031 C064 1.390(6) . ?
C032 C046 1.390(5) . ?
C032 C051 1.394(6) . ?
C032 C038 1.496(5) . ?
C033 C069 1.529(6) . ?
C033 C066 1.588(6) . ?
C034 H034 0.9500 . ?
C035 C039 1.390(5) . ?
C035 C057 1.400(5) . ?
C035 H035 0.9500 . ?
C037 C053 1.395(5) . ?
C037 C047 1.400(5) . ?
C038 C079 1.378(6) . ?
C038 C084 1.395(6) . ?
C039 C045 1.403(6) . ?
C040 C067 1.389(5) . ?
C040 C052 1.394(5) . ?
C041 C071 1.388(5) . ?
C041 C065 1.431(6) . ?
C042 C064 1.388(5) . ?
C042 H042 0.9500 . ?
C043 C062 1.376(7) . ?
C043 C088 1.388(7) . ?
C043 C066 1.526(5) . ?
C044 C048 1.382(5) . ?
C044 C087 1.436(5) . ?
C045 C056 1.383(7) . ?
C046 C063 1.438(5) . ?
C047 C091 1.368(6) . ?
C047 C076 1.504(5) . ?
C048 C061 1.389(5) . ?
C048 C052 1.503(5) . ?
C050 C070 1.337(6) . ?
C050 C061 1.438(5) . ?
C050 H050 0.9500 . ?
C051 C070 1.437(5) . ?
C052 C055 1.385(5) . ?
C053 C082 1.395(6) . ?
C053 H053 0.9500 . ?
C054 C076 1.389(5) . ?
C054 C074 1.435(6) . ?
C055 C081 1.384(6) . ?
C055 H055 0.9500 . ?
C056 C059 1.406(6) . ?
C056 H056 0.9500 . ?
C057 C059 1.397(6) . ?
C057 C075 1.518(6) . ?
O058 C090 1.369(9) . ?
O058 C125 1.523(8) . ?
C059 C085 1.509(6) . ?
C060 C073 1.497(6) . ?
C060 H06A 0.9900 . ?
C060 H06B 0.9900 . ?
C062 C110 1.384(7) . ?
C062 H062 0.9500 . ?
C063 C074 1.349(6) . ?
C063 H063 0.9500 . ?
C065 C087 1.351(6) . ?
C065 H065 0.9500 . ?
C067 C080 1.385(7) . ?
C067 H067 0.9500 . ?
C068 H06C 0.9900 . ?
C068 H06D 0.9900 . ?
C069 C098 1.386(8) . ?
C069 C094 1.387(7) . ?
C070 H070 0.9500 . ?
C071 C072 1.388(6) . ?
C071 C092 1.495(5) . ?
C072 C100 1.432(5) . ?
C073 H07A 0.9900 . ?
C073 H07B 0.9900 . ?
C074 H074 0.9500 . ?
C075 H07C 0.9900 . ?
C075 H07D 0.9900 . ?
C076 C089 1.375(5) . ?
C077 C083 1.497(6) . ?
C077 H07E 0.9900 . ?
C077 H07F 0.9900 . ?
C078 H07G 0.9900 . ?
C078 H07H 0.9900 . ?
C079 C096 1.395(7) . ?
C079 H079 0.9500 . ?
C080 C081 1.390(7) . ?
C080 H080 0.9500 . ?
C081 H081 0.9500 . ?
C082 C101 1.374(7) . ?
C082 H082 0.9500 . ?
C083 H08A 0.9900 . ?
C083 H08B 0.9900 . ?
C084 C099 1.388(6) . ?
C085 H08C 0.9900 . ?
C085 H08D 0.9900 . ?
C086 C100 1.329(7) . ?
C086 C089 1.449(5) . ?
C086 H086 0.9500 . ?
C087 H087 0.9500 . ?
C088 C112 1.399(7) . ?
C088 H088 0.9500 . ?
C090 C120 1.380(8) . ?
C090 C092 1.413(8) . ?
C091 C101 1.394(7) . ?
C091 H091 0.9500 . ?
C092 C117 1.389(9) . ?
C093 C096 1.346(8) . ?
C093 C099 1.392(7) . ?
C093 H093 0.9500 . ?
C094 C108 1.394(9) . ?
C094 H094 0.9500 . ?
C095 C105 1.501(7) . ?
C095 H09A 0.9900 . ?
C095 H09B 0.9900 . ?
C096 H096 0.9500 . ?
C098 C114 1.393(7) . ?
C098 H098 0.9500 . ?
C099 H099 0.9500 . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C103 H103 1.0000 . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C106 H106 1.0000 . ?
C107 C112 1.360(10) . ?
C107 C110 1.390(10) . ?
C107 H107 0.9500 . ?
C108 C111 1.349(12) . ?
C108 H108 0.9500 . ?
C110 H110 0.9500 . ?
C111 C114 1.383(12) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 C125 1.408(10) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C114 H114 0.9500 . ?
C115 C124 1.366(13) . ?
C115 C120 1.382(13) . ?
C115 H115 0.9500 . ?
C116 H116 1.0000 . ?
C117 C124 1.418(9) . ?
C117 H117 0.9500 . ?
C120 H120 0.9500 . ?
C124 H124 0.9500 . ?
C125 H12A 0.9900 . ?
C125 H12B 0.9900 . ?

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
N022 Co01 N023 89.65(12) . . ?
N022 Co01 N019 168.08(13) . . ?
N023 Co01 N019 89.84(12) . . ?
N022 Co01 N025 89.61(12) . . ?
N023 Co01 N025 174.45(13) . . ?
N019 Co01 N025 89.75(12) . . ?
N022 Co01 Cl02 94.62(10) . . ?
N023 Co01 Cl02 91.25(10) . . ?
N019 Co01 Cl02 97.29(9) . . ?
N025 Co01 Cl02 94.29(10) . . ?
C039 O012 C083 116.2(3) . . ?
C037 O013 C077 117.2(3) . . ?
C040 O014 C073 117.8(3) . . ?
C105 O017 C031 114.7(4) . . ?
C064 O018 C060 115.8(3) . . ?
C054 N019 C046 104.1(3) . . ?
C054 N019 Co01 127.6(2) . . ?
C046 N019 Co01 128.3(2) . . ?
C036 N020 C075 122.8(3) . . ?
C036 N020 C033 114.0(3) . . ?
C075 N020 C033 123.2(3) . . ?
C049 N021 C033 112.1(3) . . ?
C049 N021 C085 120.5(4) . . ?
C033 N021 C085 120.1(4) . . ?
C044 N022 C041 104.6(3) . . ?
C044 N022 Co01 127.5(2) . . ?
C041 N022 Co01 127.9(2) . . ?
C051 N023 C061 104.4(3) . . ?
C051 N023 Co01 127.6(2) . . ?
C061 N023 Co01 127.0(2) . . ?
C084 O024 C095 121.9(4) . . ?
C072 N025 C089 104.5(3) . . ?
C072 N025 Co01 128.3(3) . . ?
C089 N025 Co01 126.6(2) . . ?
C036 N026 C066 111.6(3) . . ?
C036 N026 C078 120.7(3) . . ?
C066 N026 C078 120.9(3) . . ?
C045 O027 C113 119.2(4) . . ?
C034 C028 C029 118.6(4) . . ?
C034 C028 C078 118.7(4) . . ?
C029 C028 C078 122.6(3) . . ?
C028 C029 C042 119.8(3) . . ?
C028 C029 C068 121.6(3) . . ?
C042 C029 C068 118.5(4) . . ?
C049 N030 C066 114.2(3) . . ?
C049 N030 C068 123.4(4) . . ?
C066 N030 C068 122.4(3) . . ?
O017 C031 C034 118.4(4) . . ?
O017 C031 C064 122.0(4) . . ?
C034 C031 C064 119.5(4) . . ?
C046 C032 C051 122.9(3) . . ?
C046 C032 C038 118.1(3) . . ?
C051 C032 C038 118.9(3) . . ?
N021 C033 N020 112.2(3) . . ?
N021 C033 C069 112.3(3) . . ?
N020 C033 C069 112.3(4) . . ?
N021 C033 C066 102.6(3) . . ?
N020 C033 C066 101.2(3) . . ?
C069 C033 C066 115.4(3) . . ?
C028 C034 C031 121.9(4) . . ?
C028 C034 H034 119.1 . . ?
C031 C034 H034 119.1 . . ?
C039 C035 C057 121.8(4) . . ?
C039 C035 H035 119.1 . . ?
C057 C035 H035 119.1 . . ?
O015 C036 N020 126.7(4) . . ?
O015 C036 N026 125.7(4) . . ?
N020 C036 N026 107.5(3) . . ?
O013 C037 C053 123.5(4) . . ?
O013 C037 C047 116.6(3) . . ?
C053 C037 C047 119.9(4) . . ?
C079 C038 C084 118.7(4) . . ?
C079 C038 C032 123.0(4) . . ?
C084 C038 C032 118.4(4) . . ?
O012 C039 C035 124.4(4) . . ?
O012 C039 C045 116.6(3) . . ?
C035 C039 C045 119.0(4) . . ?
O014 C040 C067 124.3(4) . . ?
O014 C040 C052 116.0(3) . . ?
C067 C040 C052 119.7(4) . . ?
N022 C041 C071 125.7(4) . . ?
N022 C041 C065 110.8(3) . . ?
C071 C041 C065 123.4(4) . . ?
C064 C042 C029 121.0(4) . . ?
C064 C042 H042 119.5 . . ?
C029 C042 H042 119.5 . . ?
C062 C043 C088 119.0(4) . . ?
C062 C043 C066 120.8(4) . . ?
C088 C043 C066 120.1(4) . . ?
N022 C044 C048 125.8(3) . . ?
N022 C044 C087 110.8(3) . . ?
C048 C044 C087 123.5(3) . . ?
C056 C045 O027 125.1(4) . . ?
C056 C045 C039 119.2(4) . . ?
O027 C045 C039 115.7(4) . . ?
N019 C046 C032 124.6(3) . . ?
N019 C046 C063 111.2(3) . . ?
C032 C046 C063 124.1(4) . . ?
C091 C047 C037 119.0(4) . . ?
C091 C047 C076 120.0(3) . . ?
C037 C047 C076 121.0(3) . . ?
C044 C048 C061 122.7(3) . . ?
C044 C048 C052 118.6(3) . . ?
C061 C048 C052 118.7(3) . . ?
O016 C049 N030 127.4(4) . . ?
O016 C049 N021 125.0(4) . . ?
N030 C049 N021 107.4(4) . . ?
C070 C050 C061 106.7(3) . . ?
C070 C050 H050 126.7 . . ?
C061 C050 H050 126.7 . . ?
N023 C051 C032 125.7(3) . . ?
N023 C051 C070 110.9(3) . . ?
C032 C051 C070 123.3(4) . . ?
C055 C052 C040 119.1(3) . . ?
C055 C052 C048 119.4(3) . . ?
C040 C052 C048 121.5(3) . . ?
C082 C053 C037 119.8(4) . . ?
C082 C053 H053 120.1 . . ?
C037 C053 H053 120.1 . . ?
N019 C054 C076 125.1(3) . . ?
N019 C054 C074 110.6(3) . . ?
C076 C054 C074 124.3(3) . . ?
C081 C055 C052 121.8(4) . . ?
C081 C055 H055 119.1 . . ?
C052 C055 H055 119.1 . . ?
C045 C056 C059 122.2(4) . . ?
C045 C056 H056 118.9 . . ?
C059 C056 H056 118.9 . . ?
C059 C057 C035 119.3(4) . . ?
C059 C057 C075 121.9(4) . . ?
C035 C057 C075 118.7(4) . . ?
C090 O058 C125 125.5(5) . . ?
C057 C059 C056 118.4(4) . . ?
C057 C059 C085 122.2(4) . . ?
C056 C059 C085 119.3(4) . . ?
O018 C060 C073 109.7(4) . . ?
O018 C060 H06A 109.7 . . ?
C073 C060 H06A 109.7 . . ?
O018 C060 H06B 109.7 . . ?
C073 C060 H06B 109.7 . . ?
H06A C060 H06B 108.2 . . ?
N023 C061 C048 125.1(3) . . ?
N023 C061 C050 111.0(3) . . ?
C048 C061 C050 123.7(3) . . ?
C043 C062 C110 121.5(6) . . ?
C043 C062 H062 119.2 . . ?
C110 C062 H062 119.2 . . ?
C074 C063 C046 106.3(4) . . ?
C074 C063 H063 126.9 . . ?
C046 C063 H063 126.9 . . ?
O018 C064 C042 124.8(4) . . ?
O018 C064 C031 116.0(4) . . ?
C042 C064 C031 119.2(4) . . ?
C087 C065 C041 106.9(4) . . ?
C087 C065 H065 126.6 . . ?
C041 C065 H065 126.6 . . ?
N026 C066 N030 112.8(3) . . ?
N026 C066 C043 111.2(3) . . ?
N030 C066 C043 112.4(3) . . ?
N026 C066 C033 103.0(3) . . ?
N030 C066 C033 101.3(3) . . ?
C043 C066 C033 115.4(3) . . ?
C080 C067 C040 120.1(4) . . ?
C080 C067 H067 120.0 . . ?
C040 C067 H067 120.0 . . ?
N030 C068 C029 114.4(3) . . ?
N030 C068 H06C 108.6 . . ?
C029 C068 H06C 108.6 . . ?
N030 C068 H06D 108.6 . . ?
C029 C068 H06D 108.6 . . ?
H06C C068 H06D 107.6 . . ?
C098 C069 C094 119.1(5) . . ?
C098 C069 C033 120.2(4) . . ?
C094 C069 C033 120.6(5) . . ?
C050 C070 C051 107.0(3) . . ?
C050 C070 H070 126.5 . . ?
C051 C070 H070 126.5 . . ?
C041 C071 C072 122.8(4) . . ?
C041 C071 C092 118.2(4) . . ?
C072 C071 C092 119.0(4) . . ?
N025 C072 C071 124.9(3) . . ?
N025 C072 C100 110.9(4) . . ?
C071 C072 C100 124.2(4) . . ?
O014 C073 C060 109.7(4) . . ?
O014 C073 H07A 109.7 . . ?
C060 C073 H07A 109.7 . . ?
O014 C073 H07B 109.7 . . ?
C060 C073 H07B 109.7 . . ?
H07A C073 H07B 108.2 . . ?
C063 C074 C054 107.6(3) . . ?
C063 C074 H074 126.2 . . ?
C054 C074 H074 126.2 . . ?
N020 C075 C057 114.0(3) . . ?
N020 C075 H07C 108.7 . . ?
C057 C075 H07C 108.7 . . ?
N020 C075 H07D 108.7 . . ?
C057 C075 H07D 108.7 . . ?
H07C C075 H07D 107.6 . . ?
C089 C076 C054 122.9(3) . . ?
C089 C076 C047 119.3(3) . . ?
C054 C076 C047 117.8(3) . . ?
O013 C077 C083 109.3(3) . . ?
O013 C077 H07E 109.8 . . ?
C083 C077 H07E 109.8 . . ?
O013 C077 H07F 109.8 . . ?
C083 C077 H07F 109.8 . . ?
H07E C077 H07F 108.3 . . ?
N026 C078 C028 114.9(3) . . ?
N026 C078 H07G 108.5 . . ?
C028 C078 H07G 108.5 . . ?
N026 C078 H07H 108.5 . . ?
C028 C078 H07H 108.5 . . ?
H07G C078 H07H 107.5 . . ?
C038 C079 C096 120.3(5) . . ?
C038 C079 H079 119.9 . . ?
C096 C079 H079 119.9 . . ?
C067 C080 C081 120.9(4) . . ?
C067 C080 H080 119.5 . . ?
C081 C080 H080 119.5 . . ?
C055 C081 C080 118.3(4) . . ?
C055 C081 H081 120.9 . . ?
C080 C081 H081 120.9 . . ?
C101 C082 C053 120.2(4) . . ?
C101 C082 H082 119.9 . . ?
C053 C082 H082 119.9 . . ?
O012 C083 C077 109.5(3) . . ?
O012 C083 H08A 109.8 . . ?
C077 C083 H08A 109.8 . . ?
O012 C083 H08B 109.8 . . ?
C077 C083 H08B 109.8 . . ?
H08A C083 H08B 108.2 . . ?
O024 C084 C099 124.6(4) . . ?
O024 C084 C038 114.4(4) . . ?
C099 C084 C038 121.0(4) . . ?
N021 C085 C059 116.0(3) . . ?
N021 C085 H08C 108.3 . . ?
C059 C085 H08C 108.3 . . ?
N021 C085 H08D 108.3 . . ?
C059 C085 H08D 108.3 . . ?
H08C C085 H08D 107.4 . . ?
C100 C086 C089 106.4(4) . . ?
C100 C086 H086 126.8 . . ?
C089 C086 H086 126.8 . . ?
C065 C087 C044 106.8(4) . . ?
C065 C087 H087 126.6 . . ?
C044 C087 H087 126.6 . . ?
C043 C088 C112 119.5(6) . . ?
C043 C088 H088 120.2 . . ?
C112 C088 H088 120.2 . . ?
C076 C089 N025 126.0(3) . . ?
C076 C089 C086 123.2(3) . . ?
N025 C089 C086 110.6(3) . . ?
O058 C090 C120 126.0(7) . . ?
O058 C090 C092 115.0(5) . . ?
C120 C090 C092 118.8(7) . . ?
C047 C091 C101 121.7(4) . . ?
C047 C091 H091 119.2 . . ?
C101 C091 H091 119.2 . . ?
C117 C092 C090 120.6(5) . . ?
C117 C092 C071 120.5(5) . . ?
C090 C092 C071 118.8(5) . . ?
C096 C093 C099 120.9(5) . . ?
C096 C093 H093 119.5 . . ?
C099 C093 H093 119.5 . . ?
C069 C094 C108 119.7(7) . . ?
C069 C094 H094 120.2 . . ?
C108 C094 H094 120.2 . . ?
O024 C095 C105 104.3(4) . . ?
O024 C095 H09A 110.9 . . ?
C105 C095 H09A 110.9 . . ?
O024 C095 H09B 110.9 . . ?
C105 C095 H09B 110.9 . . ?
H09A C095 H09B 108.9 . . ?
C093 C096 C079 120.5(5) . . ?
C093 C096 H096 119.7 . . ?
C079 C096 H096 119.7 . . ?
C069 C098 C114 120.4(6) . . ?
C069 C098 H098 119.8 . . ?
C114 C098 H098 119.8 . . ?
C084 C099 C093 118.6(5) . . ?
C084 C099 H099 120.7 . . ?
C093 C099 H099 120.7 . . ?
C086 C100 C072 107.7(4) . . ?
C086 C100 H100 126.2 . . ?
C072 C100 H100 126.2 . . ?
C082 C101 C091 119.4(4) . . ?
C082 C101 H101 120.3 . . ?
C091 C101 H101 120.3 . . ?
Cl08 C103 Cl04 111.1(4) . . ?
Cl08 C103 Cl07 111.0(3) . . ?
Cl04 C103 Cl07 110.4(3) . . ?
Cl08 C103 H103 108.1 . . ?
Cl04 C103 H103 108.1 . . ?
Cl07 C103 H103 108.1 . . ?
O017 C105 C095 108.8(4) . . ?
O017 C105 H10A 109.9 . . ?
C095 C105 H10A 109.9 . . ?
O017 C105 H10B 109.9 . . ?
C095 C105 H10B 109.9 . . ?
H10A C105 H10B 108.3 . . ?
Cl09 C106 Cl03 110.9(4) . . ?
Cl09 C106 Cl06 110.4(4) . . ?
Cl03 C106 Cl06 110.7(4) . . ?
Cl09 C106 H106 108.3 . . ?
Cl03 C106 H106 108.3 . . ?
Cl06 C106 H106 108.3 . . ?
C112 C107 C110 120.1(5) . . ?
C112 C107 H107 120.0 . . ?
C110 C107 H107 120.0 . . ?
C111 C108 C094 121.0(6) . . ?
C111 C108 H108 119.5 . . ?
C094 C108 H108 119.5 . . ?
C062 C110 C107 119.1(6) . . ?
C062 C110 H110 120.5 . . ?
C107 C110 H110 120.5 . . ?
C108 C111 C114 120.3(6) . . ?
C108 C111 H111 119.8 . . ?
C114 C111 H111 119.8 . . ?
C107 C112 C088 120.7(6) . . ?
C107 C112 H112 119.6 . . ?
C088 C112 H112 119.6 . . ?
C125 C113 O027 113.1(6) . . ?
C125 C113 H11A 108.9 . . ?
O027 C113 H11A 108.9 . . ?
C125 C113 H11B 108.9 . . ?
O027 C113 H11B 108.9 . . ?
H11A C113 H11B 107.8 . . ?
C111 C114 C098 119.6(7) . . ?
C111 C114 H114 120.2 . . ?
C098 C114 H114 120.2 . . ?
C124 C115 C120 121.3(6) . . ?
C124 C115 H115 119.4 . . ?
C120 C115 H115 119.4 . . ?
Cl10 C116 Cl11 112.6(5) . . ?
Cl10 C116 Cl05 114.0(6) . . ?
Cl11 C116 Cl05 112.1(5) . . ?
Cl10 C116 H116 105.8 . . ?
Cl11 C116 H116 105.8 . . ?
Cl05 C116 H116 105.8 . . ?
C092 C117 C124 119.0(7) . . ?
C092 C117 H117 120.5 . . ?
C124 C117 H117 120.5 . . ?
C090 C120 C115 120.7(8) . . ?
C090 C120 H120 119.6 . . ?
C115 C120 H120 119.6 . . ?
C115 C124 C117 119.6(8) . . ?
C115 C124 H124 120.2 . . ?
C117 C124 H124 120.2 . . ?
C113 C125 O058 110.5(6) . . ?
C113 C125 H12A 109.5 . . ?
O058 C125 H12A 109.5 . . ?
C113 C125 H12B 109.5 . . ?
O058 C125 H12B 109.5 . . ?
H12A C125 H12B 108.1 . . ?

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
C034 C028 C029 C042 0.3(6) . . . . ?
C078 C028 C029 C042 -175.8(4) . . . . ?
C034 C028 C029 C068 177.0(4) . . . . ?
C078 C028 C029 C068 0.9(6) . . . . ?
C105 O017 C031 C034 -116.1(5) . . . . ?
C105 O017 C031 C064 67.4(6) . . . . ?
C049 N021 C033 N020 92.0(4) . . . . ?
C085 N021 C033 N020 -58.4(5) . . . . ?
C049 N021 C033 C069 -140.3(4) . . . . ?
C085 N021 C033 C069 69.2(5) . . . . ?
C049 N021 C033 C066 -15.8(4) . . . . ?
C085 N021 C033 C066 -166.2(3) . . . . ?
C036 N020 C033 N021 -116.3(4) . . . . ?
C075 N020 C033 N021 62.9(5) . . . . ?
C036 N020 C033 C069 116.0(4) . . . . ?
C075 N020 C033 C069 -64.8(5) . . . . ?
C036 N020 C033 C066 -7.6(4) . . . . ?
C075 N020 C033 C066 171.5(3) . . . . ?
C029 C028 C034 C031 -1.8(6) . . . . ?
C078 C028 C034 C031 174.4(4) . . . . ?
O017 C031 C034 C028 -175.6(4) . . . . ?
C064 C031 C034 C028 1.0(6) . . . . ?
C075 N020 C036 O015 0.4(6) . . . . ?
C033 N020 C036 O015 179.6(4) . . . . ?
C075 N020 C036 N026 178.7(3) . . . . ?
C033 N020 C036 N026 -2.1(4) . . . . ?
C066 N026 C036 O015 -169.2(4) . . . . ?
C078 N026 C036 O015 -17.7(6) . . . . ?
C066 N026 C036 N020 12.5(4) . . . . ?
C078 N026 C036 N020 164.0(3) . . . . ?
C077 O013 C037 C053 1.8(6) . . . . ?
C077 O013 C037 C047 -178.1(4) . . . . ?
C046 C032 C038 C079 -71.4(5) . . . . ?
C051 C032 C038 C079 111.9(5) . . . . ?
C046 C032 C038 C084 108.9(5) . . . . ?
C051 C032 C038 C084 -67.8(5) . . . . ?
C083 O012 C039 C035 1.8(5) . . . . ?
C083 O012 C039 C045 -178.4(4) . . . . ?
C057 C035 C039 O012 177.4(4) . . . . ?
C057 C035 C039 C045 -2.4(6) . . . . ?
C073 O014 C040 C067 -3.5(7) . . . . ?
C073 O014 C040 C052 177.1(4) . . . . ?
C044 N022 C041 C071 -173.3(4) . . . . ?
Co01 N022 C041 C071 5.4(6) . . . . ?
C044 N022 C041 C065 3.9(4) . . . . ?
Co01 N022 C041 C065 -177.4(3) . . . . ?
C028 C029 C042 C064 2.0(6) . . . . ?
C068 C029 C042 C064 -174.8(4) . . . . ?
C041 N022 C044 C048 178.0(4) . . . . ?
Co01 N022 C044 C048 -0.7(5) . . . . ?
C041 N022 C044 C087 -2.6(4) . . . . ?
Co01 N022 C044 C087 178.6(3) . . . . ?
C113 O027 C045 C056 -2.2(7) . . . . ?
C113 O027 C045 C039 176.3(5) . . . . ?
O012 C039 C045 C056 -178.2(4) . . . . ?
C035 C039 C045 C056 1.7(6) . . . . ?
O012 C039 C045 O027 3.3(6) . . . . ?
C035 C039 C045 O027 -176.8(4) . . . . ?
C054 N019 C046 C032 -173.6(4) . . . . ?
Co01 N019 C046 C032 6.7(6) . . . . ?
C054 N019 C046 C063 3.7(4) . . . . ?
Co01 N019 C046 C063 -176.0(3) . . . . ?
C051 C032 C046 N019 -3.7(6) . . . . ?
C038 C032 C046 N019 179.7(4) . . . . ?
C051 C032 C046 C063 179.3(4) . . . . ?
C038 C032 C046 C063 2.8(6) . . . . ?
O013 C037 C047 C091 178.8(4) . . . . ?
C053 C037 C047 C091 -1.0(6) . . . . ?
O013 C037 C047 C076 -0.3(5) . . . . ?
C053 C037 C047 C076 179.8(4) . . . . ?
N022 C044 C048 C061 6.0(6) . . . . ?
C087 C044 C048 C061 -173.3(4) . . . . ?
N022 C044 C048 C052 -172.8(3) . . . . ?
C087 C044 C048 C052 8.0(5) . . . . ?
C066 N030 C049 O016 -179.2(4) . . . . ?
C068 N030 C049 O016 3.6(6) . . . . ?
C066 N030 C049 N021 -2.2(5) . . . . ?
C068 N030 C049 N021 -179.4(3) . . . . ?
C033 N021 C049 O016 -170.9(4) . . . . ?
C085 N021 C049 O016 -20.6(6) . . . . ?
C033 N021 C049 N030 12.0(4) . . . . ?
C085 N021 C049 N030 162.3(3) . . . . ?
C061 N023 C051 C032 -177.3(4) . . . . ?
Co01 N023 C051 C032 13.3(6) . . . . ?
C061 N023 C051 C070 -0.2(5) . . . . ?
Co01 N023 C051 C070 -169.6(3) . . . . ?
C046 C032 C051 N023 -6.6(7) . . . . ?
C038 C032 C051 N023 170.0(4) . . . . ?
C046 C032 C051 C070 176.7(4) . . . . ?
C038 C032 C051 C070 -6.8(6) . . . . ?
O014 C040 C052 C055 -177.1(4) . . . . ?
C067 C040 C052 C055 3.5(6) . . . . ?
O014 C040 C052 C048 2.1(6) . . . . ?
C067 C040 C052 C048 -177.3(4) . . . . ?
C044 C048 C052 C055 85.0(4) . . . . ?
C061 C048 C052 C055 -93.8(4) . . . . ?
C044 C048 C052 C040 -94.2(4) . . . . ?
C061 C048 C052 C040 87.1(4) . . . . ?
O013 C037 C053 C082 -178.4(4) . . . . ?
C047 C037 C053 C082 1.5(7) . . . . ?
C046 N019 C054 C076 177.2(3) . . . . ?
Co01 N019 C054 C076 -3.1(5) . . . . ?
C046 N019 C054 C074 -3.2(4) . . . . ?
Co01 N019 C054 C074 176.4(3) . . . . ?
C040 C052 C055 C081 -3.6(6) . . . . ?
C048 C052 C055 C081 177.3(4) . . . . ?
O027 C045 C056 C059 178.9(4) . . . . ?
C039 C045 C056 C059 0.6(7) . . . . ?
C039 C035 C057 C059 0.9(6) . . . . ?
C039 C035 C057 C075 -177.7(4) . . . . ?
C035 C057 C059 C056 1.3(6) . . . . ?
C075 C057 C059 C056 179.9(4) . . . . ?
C035 C057 C059 C085 -175.0(4) . . . . ?
C075 C057 C059 C085 3.6(6) . . . . ?
C045 C056 C059 C057 -2.1(7) . . . . ?
C045 C056 C059 C085 174.4(4) . . . . ?
C064 O018 C060 C073 -173.0(4) . . . . ?
C051 N023 C061 C048 173.5(4) . . . . ?
Co01 N023 C061 C048 -17.0(5) . . . . ?
C051 N023 C061 C050 -0.5(4) . . . . ?
Co01 N023 C061 C050 169.0(3) . . . . ?
C044 C048 C061 N023 3.2(6) . . . . ?
C052 C048 C061 N023 -178.1(3) . . . . ?
C044 C048 C061 C050 176.5(4) . . . . ?
C052 C048 C061 C050 -4.8(5) . . . . ?
C070 C050 C061 N023 1.0(5) . . . . ?
C070 C050 C061 C048 -173.1(4) . . . . ?
C088 C043 C062 C110 1.7(7) . . . . ?
C066 C043 C062 C110 179.0(5) . . . . ?
N019 C046 C063 C074 -2.8(5) . . . . ?
C032 C046 C063 C074 174.5(4) . . . . ?
C060 O018 C064 C042 -7.6(6) . . . . ?
C060 O018 C064 C031 171.4(4) . . . . ?
C029 C042 C064 O018 176.3(4) . . . . ?
C029 C042 C064 C031 -2.8(6) . . . . ?
O017 C031 C064 O018 -1.3(6) . . . . ?
C034 C031 C064 O018 -177.9(4) . . . . ?
O017 C031 C064 C042 177.8(4) . . . . ?
C034 C031 C064 C042 1.3(6) . . . . ?
N022 C041 C065 C087 -3.7(5) . . . . ?
C071 C041 C065 C087 173.5(4) . . . . ?
C036 N026 C066 N030 91.8(4) . . . . ?
C078 N026 C066 N030 -59.6(5) . . . . ?
C036 N026 C066 C043 -140.8(3) . . . . ?
C078 N026 C066 C043 67.8(4) . . . . ?
C036 N026 C066 C033 -16.6(4) . . . . ?
C078 N026 C066 C033 -168.0(3) . . . . ?
C049 N030 C066 N026 -116.6(4) . . . . ?
C068 N030 C066 N026 60.6(5) . . . . ?
C049 N030 C066 C043 116.6(4) . . . . ?
C068 N030 C066 C043 -66.1(4) . . . . ?
C049 N030 C066 C033 -7.1(4) . . . . ?
C068 N030 C066 C033 170.1(3) . . . . ?
C062 C043 C066 N026 22.5(5) . . . . ?
C088 C043 C066 N026 -160.3(4) . . . . ?
C062 C043 C066 N030 150.1(4) . . . . ?
C088 C043 C066 N030 -32.7(5) . . . . ?
C062 C043 C066 C033 -94.5(5) . . . . ?
C088 C043 C066 C033 82.7(5) . . . . ?
N021 C033 C066 N026 129.9(3) . . . . ?
N020 C033 C066 N026 13.8(4) . . . . ?
C069 C033 C066 N026 -107.7(4) . . . . ?
N021 C033 C066 N030 13.0(3) . . . . ?
N020 C033 C066 N030 -103.0(3) . . . . ?
C069 C033 C066 N030 135.5(4) . . . . ?
N021 C033 C066 C043 -108.7(4) . . . . ?
N020 C033 C066 C043 135.3(4) . . . . ?
C069 C033 C066 C043 13.8(5) . . . . ?
O014 C040 C067 C080 179.4(4) . . . . ?
C052 C040 C067 C080 -1.2(7) . . . . ?
C049 N030 C068 C029 101.4(4) . . . . ?
C066 N030 C068 C029 -75.6(5) . . . . ?
C028 C029 C068 N030 55.4(5) . . . . ?
C042 C029 C068 N030 -127.8(4) . . . . ?
N021 C033 C069 C098 -154.8(4) . . . . ?
N020 C033 C069 C098 -27.2(6) . . . . ?
C066 C033 C069 C098 88.1(5) . . . . ?
N021 C033 C069 C094 29.9(6) . . . . ?
N020 C033 C069 C094 157.5(4) . . . . ?
C066 C033 C069 C094 -87.2(5) . . . . ?
C061 C050 C070 C051 -1.1(5) . . . . ?
N023 C051 C070 C050 0.9(5) . . . . ?
C032 C051 C070 C050 178.1(4) . . . . ?
N022 C041 C071 C072 -2.1(7) . . . . ?
C065 C041 C071 C072 -178.9(4) . . . . ?
N022 C041 C071 C092 176.8(4) . . . . ?
C065 C041 C071 C092 0.0(6) . . . . ?
C089 N025 C072 C071 -176.6(4) . . . . ?
Co01 N025 C072 C071 11.6(6) . . . . ?
C089 N025 C072 C100 0.9(5) . . . . ?
Co01 N025 C072 C100 -170.9(3) . . . . ?
C041 C071 C072 N025 -6.6(7) . . . . ?
C092 C071 C072 N025 174.5(4) . . . . ?
C041 C071 C072 C100 176.2(4) . . . . ?
C092 C071 C072 C100 -2.7(7) . . . . ?
C040 O014 C073 C060 -165.8(4) . . . . ?
O018 C060 C073 O014 -71.3(5) . . . . ?
C046 C063 C074 C054 0.6(5) . . . . ?
N019 C054 C074 C063 1.7(5) . . . . ?
C076 C054 C074 C063 -178.8(4) . . . . ?
C036 N020 C075 C057 102.2(4) . . . . ?
C033 N020 C075 C057 -76.9(5) . . . . ?
C059 C057 C075 N020 53.0(5) . . . . ?
C035 C057 C075 N020 -128.4(4) . . . . ?
N019 C054 C076 C089 7.3(6) . . . . ?
C074 C054 C076 C089 -172.2(4) . . . . ?
N019 C054 C076 C047 -173.9(3) . . . . ?
C074 C054 C076 C047 6.6(5) . . . . ?
C091 C047 C076 C089 -91.1(5) . . . . ?
C037 C047 C076 C089 88.1(5) . . . . ?
C091 C047 C076 C054 90.1(5) . . . . ?
C037 C047 C076 C054 -90.7(4) . . . . ?
C037 O013 C077 C083 -175.5(4) . . . . ?
C036 N026 C078 C028 -73.4(5) . . . . ?
C066 N026 C078 C028 75.4(5) . . . . ?
C034 C028 C078 N026 126.3(4) . . . . ?
C029 C028 C078 N026 -57.6(5) . . . . ?
C084 C038 C079 C096 -1.0(7) . . . . ?
C032 C038 C079 C096 179.3(4) . . . . ?
C040 C067 C080 C081 -1.1(7) . . . . ?
C052 C055 C081 C080 1.3(7) . . . . ?
C067 C080 C081 C055 1.1(7) . . . . ?
C037 C053 C082 C101 -1.9(8) . . . . ?
C039 O012 C083 C077 -173.3(3) . . . . ?
O013 C077 C083 O012 -72.7(4) . . . . ?
C095 O024 C084 C099 -9.7(8) . . . . ?
C095 O024 C084 C038 171.8(5) . . . . ?
C079 C038 C084 O024 179.0(4) . . . . ?
C032 C038 C084 O024 -1.3(6) . . . . ?
C079 C038 C084 C099 0.4(7) . . . . ?
C032 C038 C084 C099 -179.9(4) . . . . ?
C049 N021 C085 C059 -73.5(5) . . . . ?
C033 N021 C085 C059 74.5(5) . . . . ?
C057 C059 C085 N021 -59.2(6) . . . . ?
C056 C059 C085 N021 124.5(5) . . . . ?
C041 C065 C087 C044 1.9(5) . . . . ?
N022 C044 C087 C065 0.4(5) . . . . ?
C048 C044 C087 C065 179.8(4) . . . . ?
C062 C043 C088 C112 0.6(7) . . . . ?
C066 C043 C088 C112 -176.6(4) . . . . ?
C054 C076 C089 N025 2.7(6) . . . . ?
C047 C076 C089 N025 -176.1(3) . . . . ?
C054 C076 C089 C086 175.8(4) . . . . ?
C047 C076 C089 C086 -3.0(6) . . . . ?
C072 N025 C089 C076 172.0(4) . . . . ?
Co01 N025 C089 C076 -16.0(5) . . . . ?
C072 N025 C089 C086 -1.9(4) . . . . ?
Co01 N025 C089 C086 170.1(3) . . . . ?
C100 C086 C089 C076 -171.9(4) . . . . ?
C100 C086 C089 N025 2.2(5) . . . . ?
C125 O058 C090 C120 3.9(10) . . . . ?
C125 O058 C090 C092 -171.2(6) . . . . ?
C037 C047 C091 C101 1.0(8) . . . . ?
C076 C047 C091 C101 -179.8(5) . . . . ?
O058 C090 C092 C117 174.8(6) . . . . ?
C120 C090 C092 C117 -0.8(8) . . . . ?
O058 C090 C092 C071 -0.4(7) . . . . ?
C120 C090 C092 C071 -175.9(5) . . . . ?
C041 C071 C092 C117 -77.2(6) . . . . ?
C072 C071 C092 C117 101.7(6) . . . . ?
C041 C071 C092 C090 98.0(5) . . . . ?
C072 C071 C092 C090 -83.1(6) . . . . ?
C098 C069 C094 C108 1.3(7) . . . . ?
C033 C069 C094 C108 176.6(5) . . . . ?
C084 O024 C095 C105 -167.6(5) . . . . ?
C099 C093 C096 C079 -1.0(9) . . . . ?
C038 C079 C096 C093 1.3(8) . . . . ?
C094 C069 C098 C114 -1.4(7) . . . . ?
C033 C069 C098 C114 -176.8(5) . . . . ?
O024 C084 C099 C093 -178.5(5) . . . . ?
C038 C084 C099 C093 -0.1(8) . . . . ?
C096 C093 C099 C084 0.4(9) . . . . ?
C089 C086 C100 C072 -1.5(6) . . . . ?
N025 C072 C100 C086 0.4(6) . . . . ?
C071 C072 C100 C086 178.0(4) . . . . ?
C053 C082 C101 C091 1.9(9) . . . . ?
C047 C091 C101 C082 -1.5(9) . . . . ?
C031 O017 C105 C095 149.1(5) . . . . ?
O024 C095 C105 O017 -172.7(5) . . . . ?
C069 C094 C108 C111 -0.6(9) . . . . ?
C043 C062 C110 C107 -2.5(9) . . . . ?
C112 C107 C110 C062 0.9(10) . . . . ?
C094 C108 C111 C114 0.0(10) . . . . ?
C110 C107 C112 C088 1.4(10) . . . . ?
C043 C088 C112 C107 -2.2(8) . . . . ?
C045 O027 C113 C125 -79.5(7) . . . . ?
C108 C111 C114 C098 -0.1(10) . . . . ?
C069 C098 C114 C111 0.8(9) . . . . ?
C090 C092 C117 C124 1.3(10) . . . . ?
C071 C092 C117 C124 176.4(6) . . . . ?
O058 C090 C120 C115 -175.1(7) . . . . ?
C092 C090 C120 C115 -0.1(10) . . . . ?
C124 C115 C120 C090 0.4(12) . . . . ?
C120 C115 C124 C117 0.2(12) . . . . ?
C092 C117 C124 C115 -1.1(11) . . . . ?
O027 C113 C125 O058 -76.6(7) . . . . ?
C090 O058 C125 C113 -91.6(8) . . . . ?

_refine_diff_density_max         1.802
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.112



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
_chemical_properties_physical    Air-sensitive
