# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_2014ncs0624
_database_code_depnum_ccdc_archive 'CCDC 1474325'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;
_audit_creation_date             2016-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C112 H108 Co2 N16 O4 S4'
_chemical_formula_sum            'C112 H108 Co2 N16 O4 S4'
_chemical_formula_weight         1988.24
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co2 C50 H50 S2 N6 O5'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   23.7111(4)
_cell_length_b                   23.7111(4)
_cell_length_c                   46.9783(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26412.0(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23217
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.6710
_cell_measurement_theta_min      2.0330
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8336
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            79766
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.221
_diffrn_reflns_theta_min         1.718
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -61.00   70.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0000   72.0000 -150.0000 262

#__ type_ start__ end____ width___ exp.time_
  2 omega -106.00  -86.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0000  -36.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
  3 omega  -67.50  -47.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0000  -72.0000  -90.0000 41
;
__diffrn_detector                'CCD area detector'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'

_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_radiation_wavelength     0.71075

_diffrn_source                   'Rotating Anode'
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'

_diffrn_ambient_temperature      100(2)
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                12814
_reflns_number_total             26290
_reflns_odcompleteness_completeness 96.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.21(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1226
_refine_ls_number_reflns         26290
_refine_ls_number_restraints     2415
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0901
_refine_ls_restrained_S_all      0.940
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1658P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2552
_refine_ls_wR_factor_ref         0.2795
_refine_special_details          
;
To maintain sensible geometry Heavily disordered aliphatic chains were 
geometrically restrained with DFIX/DANG.  
Parts of heavily disordered and diffused aliphatic chains have been refined as 
isotropic only.
Two --NCS groups have been split and refined over two positions each. 
Structure is refined as 2-component inversion twin with BASF =0.21(3) 
Highly diffused solvent has been masked out with SMTBX toolbox within OLEX2..
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.79(3) 0.21(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C107-C108
 1.54 with sigma of 0.02
 C106-C107
 1.54 with sigma of 0.02
 C105-C106
 1.54 with sigma of 0.02
 C104-C105
 1.54 with sigma of 0.02
 C103-C104
 1.54 with sigma of 0.02
 C81-C80
 1.54 with sigma of 0.02
 C80-C79
 1.54 with sigma of 0.02
 C79-C78
 1.54 with sigma of 0.02
 C78-C77
 1.54 with sigma of 0.02
 C77-C76
 1.54 with sigma of 0.02
 C103-C104
 1.54 with sigma of 0.01
 C104-C105
 1.54 with sigma of 0.01
 C105-C106
 1.54 with sigma of 0.01
 C106-C107
 1.54 with sigma of 0.01
 C107-C108
 1.54 with sigma of 0.01
 C81-C80
 1.54 with sigma of 0.01
 C80-C79
 1.54 with sigma of 0.01
 C79-C78
 1.54 with sigma of 0.01
 C78-C77
 1.54 with sigma of 0.01
 C77-C76
 1.54 with sigma of 0.01
 C22-C23
 1.54 with sigma of 0.01
 C23-C24
 1.54 with sigma of 0.01
 C24-C25
 1.54 with sigma of 0.01
 C25-C26
 1.54 with sigma of 0.01
 C26-C27
 1.54 with sigma of 0.01
 N16-C113
 1.2 with sigma of 0.01
 N16A-C114
 1.2 with sigma of 0.01
 C113-S4
 1.64 with sigma of 0.01
 C114-S4A
 1.64 with sigma of 0.01
 Co3-N16
 2.1 with sigma of 0.01
 Co3-N16A
 2.1 with sigma of 0.01
 S4A-S4
 1.7 with sigma of 0.02
 C114-C113
 0.7 with sigma of 0.02
 Co2-N15
 2.1 with sigma of 0.01
 Co2-N15A
 2.1 with sigma of 0.01
 C112-N15
 1.2 with sigma of 0.01
 N15A-C111
 1.2 with sigma of 0.01
 C111-S3A
 1.64 with sigma of 0.01
 C112-S3
 1.64 with sigma of 0.01
 C97-C84
 1.46 with sigma of 0.02
 C52-C53
 1.54 with sigma of 0.01
 C53-C54
 1.54 with sigma of 0.01
 C52-C51
 1.54 with sigma of 0.01
 C51-C50
 1.54 with sigma of 0.01
 C50-C49
 1.54 with sigma of 0.01
 C1-C6
 1.46 with sigma of 0.01
 C106-C108
 2.4 with sigma of 0.04
 C81-C79
 2.4 with sigma of 0.04
 C80-C78
 2.4 with sigma of 0.04
 C79-C77
 2.4 with sigma of 0.04
 C78-C76
 2.4 with sigma of 0.04
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C114) = Uanis(C113)
Uanis(S4A) = Uanis(S4)
Uanis(N16) = Uanis(N16A)
Uanis(N15A) = Uanis(N15)
Uanis(C111) = Uanis(C112)
Uanis(S3) = Uanis(S3A)
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(N16A)=Sof(C114)=Sof(S4A)=1-FVAR(1)
 Sof(N16)=Sof(C113)=Sof(S4)=FVAR(1)
 Sof(N15A)=Sof(S3A)=1-FVAR(2)
 Sof(S3)=Sof(N15)=FVAR(2)
 Sof(C112)=1-FVAR(3)
 Sof(C111)=FVAR(3)
8.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B),
 C53(H53A,H53B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B),
  C80(H80A,H80B), C103(H10A,H10B), C104(H10C,H10D), C105(H10E,H10F), C106(H10G,
 H10H), C107(H10I,H10J)
8.b Me refined with riding coordinates:
 C27(H27A,H27B,H27C), C54(H54A,H54B,H54C), C81(H81A,H81B,H81C), C108(H10K,H10L,
 H10M)
8.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C29(H29), C31(H31),
  C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
 C42(H42), C44(H44), C45(H45), C47(H47), C48(H48), C56(H56), C58(H58), C61(H61),
  C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C68(H68), C69(H69),
 C71(H71), C72(H72), C74(H74), C75(H75), C83(H83), C85(H85), C88(H88), C89(H89),
  C90(H90), C91(H91), C93(H93), C94(H94), C95(H95), C96(H96), C98(H98),
 C99(H99), C101(H101), C102(H102)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.38123(4) 0.12479(4) 0.25396(2) 0.0460(3) Uani 1 1 d . U . . .
Co2 Co 0.13853(5) 0.13853(5) 0.0000 0.0657(5) Uani 1 2 d DS TU P . .
Co3 Co 0.38767(5) 0.38767(5) 0.5000 0.0576(4) Uani 1 2 d DS TU P . .
S1 S 0.5211(2) 0.25594(19) 0.28412(10) 0.168(2) Uani 1 1 d . U . . .
S2 S 0.2337(4) -0.0044(4) 0.27748(18) 0.309(5) Uani 1 1 d . U . . .
S3 S 0.2581(4) -0.0073(4) 0.02463(19) 0.194(3) Uani 0.619(5) 1 d D U . A 1
O1 O -0.0790(3) 0.3301(3) 0.36439(19) 0.105(2) Uani 1 1 d . U . . .
O2 O 0.8461(3) 0.0783(4) 0.3894(2) 0.128(3) Uani 1 1 d . U . . .
O3 O 0.3306(4) 0.5978(3) 0.12083(16) 0.100(2) Uani 1 1 d . U . . .
O4 O 0.0807(3) -0.3415(3) 0.12201(18) 0.101(2) Uani 1 1 d . U . . .
N1 N 0.2671(3) 0.2750(3) 0.37276(11) 0.0508(16) Uani 1 1 d . U . . .
N2 N 0.3376(3) 0.3445(3) 0.46682(12) 0.070(2) Uani 1 1 d . U . . .
N3 N 0.3364(3) 0.1750(3) 0.28513(11) 0.0498(15) Uani 1 1 d . U . . .
N4 N 0.4926(3) 0.0200(3) 0.38415(11) 0.0525(17) Uani 1 1 d . U . . .
N5 N 0.4267(3) -0.0706(3) 0.47335(11) 0.0459(15) Uani 1 1 d . U . . .
N6 N 0.4269(3) 0.0838(3) 0.28853(11) 0.0458(14) Uani 1 1 d . U . . .
N7 N 0.2751(3) 0.2442(3) 0.12467(11) 0.0531(17) Uani 1 1 d . U . . .
N8 N 0.1871(3) 0.1830(3) 0.03256(11) 0.0547(16) Uani 1 1 d . U . . .
N9 N 0.3408(3) 0.1704(3) 0.22077(11) 0.0483(15) Uani 1 1 d . U . . .
N10 N 0.0246(2) 0.0105(2) 0.12542(10) 0.0433(14) Uani 1 1 d . U . . .
N11 N 0.0954(3) 0.0895(3) 0.03251(12) 0.0703(19) Uani 1 1 d . U . . .
N12 N -0.0639(3) 0.0696(3) 0.21675(12) 0.0500(15) Uani 1 1 d . U . . .
N13 N 0.4453(3) 0.1865(3) 0.25364(15) 0.0634(17) Uani 1 1 d . U . . .
N14 N 0.3171(3) 0.0645(3) 0.25546(13) 0.0618(18) Uani 1 1 d . U . . .
N15 N 0.1962(8) 0.0744(8) -0.0020(5) 0.065(4) Uani 0.619(5) 1 d D U . A 1
N16 N 0.4528(13) 0.3252(14) 0.4996(7) 0.070(3) Uani 0.703(7) 1 d D U . B 1
C1 C 0.2395(3) 0.2931(3) 0.39487(14) 0.0517(18) Uani 1 1 d D U . . .
C2 C 0.1841(4) 0.3063(4) 0.39363(14) 0.0548(19) Uani 1 1 d . U . . .
H2 H 0.1663 0.3239 0.4094 0.066 Uiso 1 1 calc R . . . .
C3 C 0.1537(3) 0.2943(3) 0.36977(15) 0.0451(16) Uani 1 1 d . U . . .
C4 C 0.1806(3) 0.2711(3) 0.34530(15) 0.0482(18) Uani 1 1 d . U . . .
H4 H 0.1611 0.2641 0.3280 0.058 Uiso 1 1 calc R . . . .
C5 C 0.2388(3) 0.2591(3) 0.34896(14) 0.0519(18) Uani 1 1 d . U . . .
C6 C 0.2754(4) 0.3075(4) 0.42011(14) 0.059(2) Uani 1 1 d D U . . .
C7 C 0.3340(4) 0.3056(3) 0.42059(16) 0.061(2) Uani 1 1 d . U . . .
H7 H 0.3537 0.2938 0.4040 0.073 Uiso 1 1 calc R . . . .
C8 C 0.3636(4) 0.3202(4) 0.44416(14) 0.059(2) Uani 1 1 d . U . . .
H8 H 0.4030 0.3133 0.4448 0.071 Uiso 1 1 calc R . . . .
C9 C 0.2829(4) 0.3448(5) 0.46732(17) 0.081(3) Uani 1 1 d . U . . .
H9 H 0.2651 0.3595 0.4839 0.098 Uiso 1 1 calc R . . . .
C10 C 0.2520(4) 0.3274(5) 0.44790(17) 0.089(3) Uani 1 1 d . U . . .
H10 H 0.2123 0.3268 0.4508 0.107 Uiso 1 1 calc R . . . .
C11 C 0.2731(3) 0.2317(4) 0.32641(14) 0.0530(19) Uani 1 1 d . U . . .
C12 C 0.2455(4) 0.2078(4) 0.30322(15) 0.060(2) Uani 1 1 d . U . . .
H12 H 0.2059 0.2115 0.3005 0.072 Uiso 1 1 calc R . . . .
C13 C 0.2803(3) 0.1774(3) 0.28380(15) 0.0485(18) Uani 1 1 d . U . . .
H13 H 0.2622 0.1574 0.2688 0.058 Uiso 1 1 calc R . . . .
C14 C 0.3600(3) 0.2005(4) 0.30617(14) 0.054(2) Uani 1 1 d . U . . .
H14 H 0.4001 0.2004 0.3065 0.065 Uiso 1 1 calc R . . . .
C15 C 0.3337(3) 0.2276(4) 0.32814(15) 0.056(2) Uani 1 1 d . U . . .
H15 H 0.3543 0.2430 0.3437 0.068 Uiso 1 1 calc R . . . .
C16 C 0.0899(4) 0.3047(4) 0.36760(18) 0.060(2) Uani 1 1 d . U . . .
C17 C 0.0584(3) 0.2949(4) 0.39101(18) 0.060(2) Uani 1 1 d . U . . .
H17 H 0.0743 0.2809 0.4082 0.072 Uiso 1 1 calc R . . . .
C18 C 0.0006(4) 0.3066(4) 0.3885(2) 0.070(2) Uani 1 1 d . U . . .
H18 H -0.0225 0.3007 0.4047 0.084 Uiso 1 1 calc R . . . .
C19 C -0.0229(4) 0.3250(4) 0.3656(2) 0.075(2) Uani 1 1 d . U . . .
C20 C 0.0088(4) 0.3320(4) 0.3391(2) 0.081(3) Uani 1 1 d . U . . .
H20 H -0.0084 0.3418 0.3215 0.097 Uiso 1 1 calc R . . . .
C21 C 0.0673(4) 0.3227(3) 0.34208(19) 0.064(2) Uani 1 1 d . U . . .
H21 H 0.0914 0.3289 0.3263 0.076 Uiso 1 1 calc R . . . .
C22 C -0.1073(5) 0.3527(6) 0.3380(3) 0.124(4) Uani 1 1 d D U . . .
H22A H -0.0988 0.3282 0.3215 0.149 Uiso 1 1 calc R . . . .
H22B H -0.0935 0.3912 0.3338 0.149 Uiso 1 1 calc R . . . .
C23 C -0.1706(5) 0.3536(6) 0.3437(3) 0.132(4) Uani 1 1 d D U . . .
H23A H -0.1911 0.3612 0.3257 0.158 Uiso 1 1 calc R . . . .
H23B H -0.1829 0.3165 0.3510 0.158 Uiso 1 1 calc R . . . .
C24 C -0.1839(5) 0.3983(6) 0.3649(3) 0.145(5) Uani 1 1 d D U . . .
H24A H -0.1738 0.4364 0.3579 0.174 Uiso 1 1 calc R . . . .
H24B H -0.1651 0.3914 0.3834 0.174 Uiso 1 1 calc R . . . .
C25 C -0.2493(5) 0.3899(8) 0.3668(3) 0.169(6) Uani 1 1 d D U . . .
H25A H -0.2683 0.4080 0.3504 0.203 Uiso 1 1 calc R . . . .
H25B H -0.2589 0.3493 0.3669 0.203 Uiso 1 1 calc R . . . .
C26 C -0.2676(7) 0.4182(7) 0.3950(3) 0.178(7) Uani 1 1 d D U . . .
H26A H -0.2375 0.4073 0.4085 0.213 Uiso 1 1 calc R . . . .
H26B H -0.2615 0.4589 0.3914 0.213 Uiso 1 1 calc R . . . .
C27 C -0.3209(6) 0.4173(7) 0.4134(3) 0.183(7) Uani 1 1 d D U . . .
H27A H -0.3155 0.4416 0.4300 0.275 Uiso 1 1 calc R . . . .
H27B H -0.3530 0.4312 0.4022 0.275 Uiso 1 1 calc R . . . .
H27C H -0.3285 0.3787 0.4196 0.275 Uiso 1 1 calc R . . . .
C28 C 0.5258(4) 0.0091(4) 0.40945(14) 0.058(2) Uani 1 1 d . U . . .
C29 C 0.5792(4) 0.0192(4) 0.41219(14) 0.055(2) Uani 1 1 d . U . . .
H29 H 0.5977 0.0127 0.4298 0.066 Uiso 1 1 calc R . . . .
C30 C 0.6112(4) 0.0410(3) 0.38722(15) 0.0536(18) Uani 1 1 d . U . . .
C31 C 0.5817(4) 0.0506(3) 0.36348(14) 0.0503(18) Uani 1 1 d . U . . .
H31 H 0.6006 0.0645 0.3471 0.060 Uiso 1 1 calc R . . . .
C32 C 0.5277(4) 0.0413(3) 0.36227(13) 0.0486(17) Uani 1 1 d . U . . .
C33 C 0.4876(3) -0.0161(3) 0.43230(14) 0.0509(18) Uani 1 1 d . U . . .
C34 C 0.4310(3) -0.0193(3) 0.43042(15) 0.053(2) Uani 1 1 d . U . . .
H34 H 0.4125 -0.0022 0.4147 0.064 Uiso 1 1 calc R . . . .
C35 C 0.3993(4) -0.0465(4) 0.45041(15) 0.057(2) Uani 1 1 d . U . . .
H35 H 0.3595 -0.0488 0.4486 0.068 Uiso 1 1 calc R . . . .
C36 C 0.4797(3) -0.0699(4) 0.47586(14) 0.058(2) Uani 1 1 d . U . . .
H36 H 0.4962 -0.0868 0.4922 0.070 Uiso 1 1 calc R . . . .
C37 C 0.5146(3) -0.0455(4) 0.45584(14) 0.054(2) Uani 1 1 d . U . . .
H37 H 0.5545 -0.0479 0.4574 0.065 Uiso 1 1 calc R . . . .
C38 C 0.4923(4) 0.0541(3) 0.33582(13) 0.0442(17) Uani 1 1 d . U . . .
C39 C 0.5159(4) 0.0671(4) 0.31136(14) 0.057(2) Uani 1 1 d . U . . .
H39 H 0.5557 0.0653 0.3093 0.068 Uiso 1 1 calc R . . . .
C40 C 0.4825(4) 0.0834(4) 0.28863(14) 0.057(2) Uani 1 1 d . U . . .
H40 H 0.5012 0.0953 0.2718 0.068 Uiso 1 1 calc R . . . .
C41 C 0.3991(4) 0.0655(4) 0.31189(14) 0.061(2) Uani 1 1 d . U . . .
H41 H 0.3592 0.0616 0.3120 0.073 Uiso 1 1 calc R . . . .
C42 C 0.4318(3) 0.0526(3) 0.33600(14) 0.0486(18) Uani 1 1 d . U . . .
H42 H 0.4131 0.0425 0.3531 0.058 Uiso 1 1 calc R . . . .
C43 C 0.6732(4) 0.0515(4) 0.38869(18) 0.061(2) Uani 1 1 d . U . . .
C44 C 0.6990(4) 0.0737(4) 0.4132(2) 0.079(3) Uani 1 1 d . U . . .
H44 H 0.6773 0.0815 0.4298 0.094 Uiso 1 1 calc R . . . .
C45 C 0.7560(4) 0.0839(5) 0.4130(2) 0.089(3) Uani 1 1 d . U . . .
H45 H 0.7737 0.1006 0.4291 0.107 Uiso 1 1 calc R . . . .
C46 C 0.7879(5) 0.0698(6) 0.3891(3) 0.104(3) Uani 1 1 d . U . . .
C47 C 0.7632(4) 0.0499(5) 0.3661(2) 0.089(3) Uani 1 1 d . U . . .
H47 H 0.7865 0.0410 0.3503 0.107 Uiso 1 1 calc R . . . .
C48 C 0.7065(4) 0.0412(4) 0.3633(2) 0.077(3) Uani 1 1 d . U . . .
H48 H 0.6900 0.0291 0.3459 0.093 Uiso 1 1 calc R . . . .
C49 C 0.8744(4) 0.1098(6) 0.4167(3) 0.135(4) Uani 1 1 d D U . . .
H49A H 0.8588 0.1483 0.4189 0.162 Uiso 1 1 calc R . . . .
H49B H 0.8672 0.0882 0.4343 0.162 Uiso 1 1 calc R . . . .
C50 C 0.9396(4) 0.1123(7) 0.4101(3) 0.141(5) Uani 1 1 d D U . . .
H50A H 0.9602 0.1328 0.4252 0.169 Uiso 1 1 calc R . . . .
H50B H 0.9556 0.0740 0.4081 0.169 Uiso 1 1 calc R . . . .
C51 C 0.9419(5) 0.1451(7) 0.3813(3) 0.152(5) Uani 1 1 d D U . . .
H51A H 0.9184 0.1263 0.3667 0.182 Uiso 1 1 calc R . . . .
H51B H 0.9285 0.1843 0.3838 0.182 Uiso 1 1 calc R . . . .
C52 C 1.0045(5) 0.1441(7) 0.3727(3) 0.151(5) Uani 1 1 d D U . . .
H52A H 1.0264 0.1663 0.3867 0.181 Uiso 1 1 calc R . . . .
H52B H 1.0183 0.1047 0.3735 0.181 Uiso 1 1 calc R . . . .
C53 C 1.0152(6) 0.1674(6) 0.3434(3) 0.165(6) Uani 1 1 d D U . . .
H53A H 1.0020 0.2069 0.3429 0.198 Uiso 1 1 calc R . . . .
H53B H 0.9921 0.1458 0.3296 0.198 Uiso 1 1 calc R . . . .
C54 C 1.0762(6) 0.1660(6) 0.3335(4) 0.209(9) Uani 1 1 d D U . . .
H54A H 1.0788 0.1819 0.3143 0.314 Uiso 1 1 calc R . . . .
H54B H 1.0995 0.1882 0.3466 0.314 Uiso 1 1 calc R . . . .
H54C H 1.0896 0.1269 0.3332 0.314 Uiso 1 1 calc R . . . .
C55 C 0.2951(3) 0.2722(3) 0.14751(13) 0.0397(16) Uani 1 1 d . U . . .
C56 C 0.3029(3) 0.3312(3) 0.14686(13) 0.0485(19) Uani 1 1 d . U . . .
H56 H 0.3142 0.3496 0.1639 0.058 Uiso 1 1 calc R . . . .
C57 C 0.2950(3) 0.3630(3) 0.12333(14) 0.0418(15) Uani 1 1 d . U . . .
C58 C 0.2766(4) 0.3307(3) 0.09882(14) 0.054(2) Uani 1 1 d . U . . .
H58 H 0.2725 0.3494 0.0810 0.064 Uiso 1 1 calc R . . . .
C59 C 0.2650(3) 0.2740(3) 0.10048(13) 0.0426(16) Uani 1 1 d . U . . .
C60 C 0.3073(3) 0.2377(4) 0.17365(14) 0.0488(17) Uani 1 1 d . U . . .
C61 C 0.3024(3) 0.1800(4) 0.17400(15) 0.0522(18) Uani 1 1 d . U . . .
H61 H 0.2866 0.1621 0.1578 0.063 Uiso 1 1 calc R . . . .
C62 C 0.3187(3) 0.1469(3) 0.19608(13) 0.052(2) Uani 1 1 d . U . . .
H62 H 0.3149 0.1071 0.1947 0.063 Uiso 1 1 calc R . . . .
C63 C 0.3409(4) 0.2263(4) 0.22087(15) 0.056(2) Uani 1 1 d . U . . .
H63 H 0.3514 0.2448 0.2380 0.067 Uiso 1 1 calc R . . . .
C64 C 0.3269(4) 0.2594(4) 0.19805(15) 0.062(2) Uani 1 1 d . U . . .
H64 H 0.3312 0.2991 0.1996 0.074 Uiso 1 1 calc R . . . .
C65 C 0.2393(3) 0.2423(3) 0.07653(13) 0.0431(16) Uani 1 1 d . U . . .
C66 C 0.2205(3) 0.2695(3) 0.05158(15) 0.055(2) Uani 1 1 d . U . . .
H66 H 0.2253 0.3090 0.0491 0.066 Uiso 1 1 calc R . . . .
C67 C 0.1955(3) 0.2378(3) 0.03113(14) 0.053(2) Uani 1 1 d . U . . .
H67 H 0.1831 0.2566 0.0144 0.064 Uiso 1 1 calc R . . . .
C68 C 0.2126(4) 0.1567(3) 0.05440(16) 0.066(2) Uani 1 1 d . U . . .
H68 H 0.2137 0.1166 0.0542 0.079 Uiso 1 1 calc R . . . .
C69 C 0.2362(4) 0.1826(3) 0.07591(15) 0.059(2) Uani 1 1 d . U . . .
H69 H 0.2514 0.1613 0.0912 0.071 Uiso 1 1 calc R . . . .
C70 C 0.3059(3) 0.4222(3) 0.12370(17) 0.0535(18) Uani 1 1 d . U . . .
C71 C 0.2959(5) 0.4532(4) 0.14581(19) 0.078(3) Uani 1 1 d . U . . .
H71 H 0.2827 0.4364 0.1629 0.093 Uiso 1 1 calc R . . . .
C72 C 0.3046(4) 0.5121(4) 0.1443(2) 0.085(3) Uani 1 1 d . U . . .
H72 H 0.2974 0.5340 0.1609 0.102 Uiso 1 1 calc R . . . .
C73 C 0.3219(4) 0.5379(4) 0.1215(2) 0.075(2) Uani 1 1 d . U . . .
C74 C 0.3349(4) 0.5063(4) 0.0966(2) 0.072(2) Uani 1 1 d . U . . .
H74 H 0.3500 0.5240 0.0802 0.086 Uiso 1 1 calc R . . . .
C75 C 0.3252(3) 0.4516(4) 0.09715(16) 0.0550(19) Uani 1 1 d . U . . .
H75 H 0.3306 0.4301 0.0803 0.066 Uiso 1 1 calc R . . . .
C76 C 0.3565(6) 0.6236(4) 0.1008(3) 0.109(4) Uani 1 1 d D U . . .
H76A H 0.3394 0.6115 0.0826 0.131 Uiso 1 1 calc R . . . .
H76B H 0.3960 0.6100 0.1008 0.131 Uiso 1 1 calc R . . . .
C77 C 0.3584(6) 0.6894(4) 0.1008(3) 0.145(5) Uani 1 1 d D U . . .
H77A H 0.3789 0.7050 0.0842 0.174 Uiso 1 1 calc R . . . .
H77B H 0.3205 0.7067 0.1022 0.174 Uiso 1 1 calc R . . . .
C78 C 0.3923(6) 0.6938(5) 0.1286(3) 0.128(5) Uiso 1 1 d D U . . .
H78A H 0.3719 0.6760 0.1447 0.153 Uiso 1 1 calc R . . . .
H78B H 0.4300 0.6762 0.1267 0.153 Uiso 1 1 calc R . . . .
C79 C 0.3970(7) 0.7580(6) 0.1326(3) 0.155(6) Uiso 1 1 d D U . . .
H79A H 0.3602 0.7770 0.1296 0.186 Uiso 1 1 calc R . . . .
H79B H 0.4255 0.7746 0.1197 0.186 Uiso 1 1 calc R . . . .
C80 C 0.4160(8) 0.7610(7) 0.1644(3) 0.178(7) Uiso 1 1 d D U . . .
H80A H 0.3876 0.7417 0.1764 0.214 Uiso 1 1 calc R . . . .
H80B H 0.4522 0.7406 0.1666 0.214 Uiso 1 1 calc R . . . .
C81 C 0.4235(15) 0.8220(9) 0.1751(6) 0.42(2) Uiso 1 1 d D U . . .
H81A H 0.4355 0.8214 0.1951 0.637 Uiso 1 1 calc R . . . .
H81B H 0.4523 0.8411 0.1636 0.637 Uiso 1 1 calc R . . . .
H81C H 0.3876 0.8422 0.1735 0.637 Uiso 1 1 calc R . . . .
C82 C 0.0455(4) -0.0161(4) 0.10114(13) 0.0546(19) Uani 1 1 d . U . . .
C83 C 0.0554(3) -0.0750(3) 0.10100(15) 0.0540(19) Uani 1 1 d . U . . .
H83 H 0.0707 -0.0930 0.0847 0.065 Uiso 1 1 calc R . . . .
C84 C 0.0421(3) -0.1061(3) 0.12538(14) 0.0517(18) Uani 1 1 d D U . . .
C85 C 0.0224(3) -0.0795(3) 0.14998(14) 0.0496(18) Uani 1 1 d . U . . .
H85 H 0.0156 -0.0999 0.1671 0.059 Uiso 1 1 calc R . . . .
C86 C 0.0134(3) -0.0219(3) 0.14818(12) 0.0457(17) Uani 1 1 d . U . . .
C87 C 0.0604(4) 0.0193(4) 0.07711(14) 0.056(2) Uani 1 1 d . U . . .
C88 C 0.0560(4) 0.0769(4) 0.07822(15) 0.067(2) Uani 1 1 d . U . . .
H88 H 0.0431 0.0945 0.0952 0.080 Uiso 1 1 calc R . . . .
C89 C 0.0708(4) 0.1113(4) 0.05383(15) 0.075(3) Uani 1 1 d . U . . .
H89 H 0.0621 0.1504 0.0538 0.090 Uiso 1 1 calc R . . . .
C90 C 0.0980(4) 0.0317(4) 0.03098(15) 0.075(3) Uani 1 1 d . U . . .
H90 H 0.1096 0.0147 0.0136 0.089 Uiso 1 1 calc R . . . .
C91 C 0.0849(5) -0.0013(4) 0.05270(17) 0.089(3) Uani 1 1 d . U . . .
H91 H 0.0926 -0.0405 0.0514 0.107 Uiso 1 1 calc R . . . .
C92 C -0.0146(3) 0.0077(3) 0.17168(13) 0.0492(18) Uani 1 1 d . U . . .
C93 C -0.0337(3) -0.0179(3) 0.19663(13) 0.0478(18) Uani 1 1 d . U . . .
H93 H -0.0286 -0.0572 0.1997 0.057 Uiso 1 1 calc R . . . .
C94 C -0.0600(3) 0.0150(3) 0.21670(14) 0.0516(19) Uani 1 1 d . U . . .
H94 H -0.0771 -0.0042 0.2322 0.062 Uiso 1 1 calc R . . . .
C95 C -0.0437(3) 0.0953(4) 0.19480(15) 0.0505(18) Uani 1 1 d . U . . .
H95 H -0.0464 0.1353 0.1944 0.061 Uiso 1 1 calc R . . . .
C96 C -0.0191(4) 0.0697(3) 0.17231(16) 0.054(2) Uani 1 1 d . U . . .
H96 H -0.0047 0.0916 0.1570 0.065 Uiso 1 1 calc R . . . .
C97 C 0.0529(3) -0.1692(3) 0.12490(16) 0.0524(18) Uani 1 1 d D U . . .
C98 C 0.0443(4) -0.2004(4) 0.10197(18) 0.058(2) Uani 1 1 d . U . . .
H98 H 0.0313 -0.1817 0.0853 0.070 Uiso 1 1 calc R . . . .
C99 C 0.0524(4) -0.2571(4) 0.1004(2) 0.077(3) Uani 1 1 d . U . . .
H99 H 0.0450 -0.2770 0.0832 0.092 Uiso 1 1 calc R . . . .
C100 C 0.0725(4) -0.2864(4) 0.1252(2) 0.075(2) Uani 1 1 d . U . . .
C101 C 0.0807(4) -0.2545(4) 0.1479(2) 0.071(2) Uani 1 1 d . U . . .
H101 H 0.0936 -0.2729 0.1646 0.085 Uiso 1 1 calc R . . . .
C102 C 0.0721(4) -0.1944(4) 0.14966(18) 0.068(2) Uani 1 1 d . U . . .
H102 H 0.0791 -0.1736 0.1666 0.081 Uiso 1 1 calc R . . . .
C103 C 0.1049(6) -0.3726(4) 0.1439(3) 0.115(4) Uani 1 1 d D U . . .
H10A H 0.0789 -0.3749 0.1603 0.137 Uiso 1 1 calc R . . . .
H10B H 0.1406 -0.3549 0.1502 0.137 Uiso 1 1 calc R . . . .
C104 C 0.1163(6) -0.4331(4) 0.1311(2) 0.116(4) Uani 1 1 d D U . . .
H10C H 0.0815 -0.4463 0.1215 0.139 Uiso 1 1 calc R . . . .
H10D H 0.1461 -0.4300 0.1165 0.139 Uiso 1 1 calc R . . . .
C105 C 0.1341(10) -0.4769(7) 0.1527(4) 0.231(10) Uiso 1 1 d D U . . .
H10E H 0.1052 -0.4818 0.1677 0.278 Uiso 1 1 calc R . . . .
H10F H 0.1706 -0.4671 0.1616 0.278 Uiso 1 1 calc R . . . .
C106 C 0.1390(9) -0.5301(8) 0.1337(4) 0.213(9) Uiso 1 1 d D U . . .
H10G H 0.1704 -0.5269 0.1200 0.255 Uiso 1 1 calc R . . . .
H10H H 0.1035 -0.5379 0.1234 0.255 Uiso 1 1 calc R . . . .
C107 C 0.1509(13) -0.5751(11) 0.1568(5) 0.342(16) Uiso 1 1 d D U . . .
H10I H 0.1910 -0.5865 0.1573 0.410 Uiso 1 1 calc R . . . .
H10J H 0.1387 -0.5629 0.1760 0.410 Uiso 1 1 calc R . . . .
C108 C 0.1130(13) -0.6210(9) 0.1445(6) 0.38(2) Uiso 1 1 d D U . . .
H10K H 0.1148 -0.6545 0.1567 0.569 Uiso 1 1 calc R . . . .
H10L H 0.0741 -0.6073 0.1437 0.569 Uiso 1 1 calc R . . . .
H10M H 0.1258 -0.6306 0.1253 0.569 Uiso 1 1 calc R . . . .
C109 C 0.4779(6) 0.2204(5) 0.2660(3) 0.114(4) Uani 1 1 d . U . . .
C110 C 0.2865(7) 0.0324(6) 0.2638(4) 0.144(6) Uani 1 1 d . U . . .
C111 C 0.2521(10) 0.0542(13) -0.0053(6) 0.088(4) Uani 0.327(16) 1 d D U . A 2
C113 C 0.4788(7) 0.2907(8) 0.5137(4) 0.113(5) Uani 0.703(7) 1 d D U . B 1
S4 S 0.5240(4) 0.2511(4) 0.53192(19) 0.244(4) Uani 0.703(7) 1 d D U . B 1
N16A N 0.449(3) 0.324(3) 0.4977(17) 0.070(3) Uani 0.297(7) 1 d D U . B 2
C114 C 0.4918(16) 0.2975(13) 0.4988(7) 0.113(5) Uani 0.297(7) 1 d D U . B 2
S4A S 0.5251(10) 0.2383(9) 0.4922(4) 0.244(4) Uani 0.297(7) 1 d D U . B 2
N15A N 0.2083(12) 0.0813(15) 0.0000(8) 0.065(4) Uani 0.381(5) 1 d D U . A 2
S3A S 0.3113(5) 0.0169(6) -0.0118(3) 0.194(3) Uani 0.381(5) 1 d D U . A 2
C112 C 0.2254(6) 0.0438(6) 0.0098(3) 0.088(4) Uani 0.673(16) 1 d D U . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 2.165(6) . ?
Co1 N5 2.205(6) 4_554 ?
Co1 N6 2.181(6) . ?
Co1 N9 2.126(6) . ?
Co1 N13 2.110(7) . ?
Co1 N14 2.088(7) . ?
Co2 N8 2.185(6) . ?
Co2 N8 2.185(6) 7 ?
Co2 N11 2.175(6) . ?
Co2 N11 2.175(6) 7 ?
Co2 N15 2.047(10) 7 ?
Co2 N15 2.047(10) . ?
Co2 N15A 2.139(11) 7 ?
Co2 N15A 2.140(11) . ?
Co3 N2 2.211(6) 7_556 ?
Co3 N2 2.211(6) . ?
Co3 N12 2.187(6) 6 ?
Co3 N12 2.187(6) 3 ?
Co3 N16 2.141(9) 7_556 ?
Co3 N16 2.141(9) . ?
Co3 N16A 2.105(13) . ?
Co3 N16A 2.105(13) 7_556 ?
S1 C109 1.575(11) . ?
S2 C110 1.656(14) . ?
S3 C112 1.598(10) . ?
O1 C19 1.336(11) . ?
O1 C22 1.508(14) . ?
O2 C46 1.395(13) . ?
O2 C49 1.628(16) . ?
O3 C73 1.435(11) . ?
O3 C76 1.278(12) . ?
O4 C100 1.330(12) . ?
O4 C103 1.386(12) . ?
N1 C1 1.300(9) . ?
N1 C5 1.358(9) . ?
N2 C8 1.358(10) . ?
N2 C9 1.297(11) . ?
N3 C13 1.333(10) . ?
N3 C14 1.287(9) . ?
N4 C28 1.449(9) . ?
N4 C32 1.416(9) . ?
N5 Co1 2.205(6) 3_545 ?
N5 C35 1.382(9) . ?
N5 C36 1.261(9) . ?
N6 C40 1.319(10) . ?
N6 C41 1.352(9) . ?
N7 C55 1.348(8) . ?
N7 C59 1.359(8) . ?
N8 C67 1.316(10) . ?
N8 C68 1.345(9) . ?
N9 C62 1.390(8) . ?
N9 C63 1.326(10) . ?
N10 C82 1.395(9) . ?
N10 C86 1.343(8) . ?
N11 C89 1.268(11) . ?
N11 C90 1.376(11) . ?
N12 Co3 2.187(6) 4_454 ?
N12 C94 1.298(9) . ?
N12 C95 1.289(9) . ?
N13 C109 1.257(12) . ?
N14 C110 1.122(13) . ?
N15 C112 1.147(12) . ?
N16 C113 1.221(13) . ?
C1 C2 1.352(11) . ?
C1 C6 1.498(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.363(10) . ?
C3 C4 1.426(9) . ?
C3 C16 1.535(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.419(10) . ?
C5 C11 1.486(10) . ?
C6 C7 1.390(11) . ?
C6 C10 1.495(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.356(10) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.241(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(10) . ?
C11 C15 1.442(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.427(11) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.367(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.350(11) . ?
C16 C21 1.381(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.288(12) . ?
C19 C20 1.466(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.410(12) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.524(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.489(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.567(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.549(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.530(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.297(11) . ?
C28 C33 1.526(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.490(10) . ?
C30 C31 1.336(10) . ?
C30 C43 1.493(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.299(11) . ?
C32 C38 1.530(10) . ?
C33 C34 1.347(10) . ?
C33 C37 1.456(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.364(11) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.379(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.314(9) . ?
C38 C42 1.435(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(10) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.407(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.407(12) . ?
C43 C48 1.450(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.374(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(15) . ?
C46 C47 1.317(15) . ?
C47 H47 0.9500 . ?
C47 C48 1.366(13) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.576(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.561(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.538(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.504(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.519(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.413(10) . ?
C55 C60 1.503(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.350(9) . ?
C57 C58 1.449(10) . ?
C57 C70 1.429(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.376(10) . ?
C59 C65 1.483(9) . ?
C60 C61 1.375(11) . ?
C60 C64 1.339(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.356(10) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.369(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.410(9) . ?
C65 C69 1.418(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.357(10) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C68 C69 1.309(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.294(11) . ?
C70 C75 1.499(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.415(13) . ?
C72 H72 0.9500 . ?
C72 C73 1.302(13) . ?
C73 C74 1.420(12) . ?
C74 H74 0.9500 . ?
C74 C75 1.318(11) . ?
C75 H75 0.9500 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.561(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.539(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.537(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.564(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.542(12) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.415(11) . ?
C82 C87 1.450(10) . ?
C83 H83 0.9500 . ?
C83 C84 1.399(10) . ?
C84 C85 1.397(9) . ?
C84 C97 1.517(10) . ?
C85 H85 0.9500 . ?
C85 C86 1.386(10) . ?
C86 C92 1.466(9) . ?
C87 C88 1.371(12) . ?
C87 C91 1.375(11) . ?
C88 H88 0.9500 . ?
C88 C89 1.450(10) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C90 C91 1.323(11) . ?
C91 H91 0.9500 . ?
C92 C93 1.395(9) . ?
C92 C96 1.476(10) . ?
C93 H93 0.9500 . ?
C93 C94 1.374(10) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C95 C96 1.351(11) . ?
C96 H96 0.9500 . ?
C97 C98 1.323(11) . ?
C97 C102 1.385(11) . ?
C98 H98 0.9500 . ?
C98 C99 1.361(12) . ?
C99 H99 0.9500 . ?
C99 C100 1.438(13) . ?
C100 C101 1.323(13) . ?
C101 H101 0.9500 . ?
C101 C102 1.443(13) . ?
C102 H102 0.9500 . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C103 C104 1.578(10) . ?
C104 H10C 0.9900 . ?
C104 H10D 0.9900 . ?
C104 C105 1.510(11) . ?
C105 H10E 0.9900 . ?
C105 H10F 0.9900 . ?
C105 C106 1.549(11) . ?
C106 H10G 0.9900 . ?
C106 H10H 0.9900 . ?
C106 C107 1.548(12) . ?
C107 H10I 0.9900 . ?
C107 H10J 0.9900 . ?
C107 C108 1.523(12) . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C108 H10M 0.9800 . ?
C111 N15A 1.248(12) . ?
C111 S3A 1.686(12) . ?
C113 S4 1.660(11) . ?
N16A C114 1.190(14) . ?
C114 S4A 1.640(13) . ?

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
N3 Co1 N5 177.9(2) . 4_554 ?
N3 Co1 N6 89.1(2) . . ?
N6 Co1 N5 89.0(2) . 4_554 ?
N9 Co1 N3 89.7(2) . . ?
N9 Co1 N5 92.1(2) . 4_554 ?
N9 Co1 N6 175.5(3) . . ?
N13 Co1 N3 88.7(3) . . ?
N13 Co1 N5 90.4(2) . 4_554 ?
N13 Co1 N6 87.5(3) . . ?
N13 Co1 N9 88.1(3) . . ?
N14 Co1 N3 89.8(2) . . ?
N14 Co1 N5 91.1(2) . 4_554 ?
N14 Co1 N6 91.8(3) . . ?
N14 Co1 N9 92.6(3) . . ?
N14 Co1 N13 178.3(3) . . ?
N8 Co2 N8 89.0(3) . 7 ?
N11 Co2 N8 90.8(2) 7 7 ?
N11 Co2 N8 179.2(3) . 7 ?
N11 Co2 N8 90.8(2) . . ?
N11 Co2 N8 179.2(3) 7 . ?
N11 Co2 N11 89.4(3) . 7 ?
N15 Co2 N8 92.2(6) . . ?
N15 Co2 N8 92.1(7) . 7 ?
N15 Co2 N8 92.2(6) 7 7 ?
N15 Co2 N8 92.1(7) 7 . ?
N15 Co2 N11 88.6(7) 7 . ?
N15 Co2 N11 87.2(7) . . ?
N15 Co2 N11 87.2(7) 7 7 ?
N15 Co2 N11 88.6(7) . 7 ?
N15 Co2 N15 174.0(13) . 7 ?
N15A Co2 N8 87.8(12) 7 . ?
N15A Co2 N8 84.2(11) . . ?
N15A Co2 N8 84.2(11) 7 7 ?
N15A Co2 N8 87.8(12) . 7 ?
N15A Co2 N11 91.5(12) 7 7 ?
N15A Co2 N11 96.6(11) . 7 ?
N15A Co2 N11 96.6(11) 7 . ?
N15A Co2 N11 91.5(12) . . ?
N15A Co2 N15A 169(2) 7 . ?
N2 Co3 N2 90.0(4) 7_556 . ?
N12 Co3 N2 179.1(2) 6 . ?
N12 Co3 N2 89.3(2) 6 7_556 ?
N12 Co3 N2 179.1(2) 3 7_556 ?
N12 Co3 N2 89.3(2) 3 . ?
N12 Co3 N12 91.4(3) 6 3 ?
N16 Co3 N2 93.5(11) . . ?
N16 Co3 N2 88.2(10) 7_556 . ?
N16 Co3 N2 88.2(10) . 7_556 ?
N16 Co3 N2 93.5(11) 7_556 7_556 ?
N16 Co3 N12 91.3(10) 7_556 6 ?
N16 Co3 N12 87.0(11) 7_556 3 ?
N16 Co3 N12 91.3(10) . 3 ?
N16 Co3 N12 87.0(11) . 6 ?
N16 Co3 N16 178(2) . 7_556 ?
N16A Co3 N2 90(3) 7_556 7_556 ?
N16A Co3 N2 88(2) 7_556 . ?
N16A Co3 N2 90(3) . . ?
N16A Co3 N2 88(2) . 7_556 ?
N16A Co3 N12 91(2) . 3 ?
N16A Co3 N12 91(2) 7_556 6 ?
N16A Co3 N12 90(3) . 6 ?
N16A Co3 N12 90(3) 7_556 3 ?
N16A Co3 N16A 178(6) . 7_556 ?
C19 O1 C22 120.7(8) . . ?
C46 O2 C49 118.7(9) . . ?
C76 O3 C73 124.0(8) . . ?
C100 O4 C103 120.0(9) . . ?
C1 N1 C5 120.0(7) . . ?
C8 N2 Co3 120.3(6) . . ?
C9 N2 Co3 121.4(6) . . ?
C9 N2 C8 118.0(7) . . ?
C13 N3 Co1 118.8(5) . . ?
C14 N3 Co1 124.4(5) . . ?
C14 N3 C13 116.7(7) . . ?
C32 N4 C28 109.8(6) . . ?
C35 N5 Co1 117.5(5) . 3_545 ?
C36 N5 Co1 119.9(5) . 3_545 ?
C36 N5 C35 122.4(7) . . ?
C40 N6 Co1 120.2(5) . . ?
C40 N6 C41 118.9(7) . . ?
C41 N6 Co1 120.3(6) . . ?
C55 N7 C59 118.1(6) . . ?
C67 N8 Co2 121.4(5) . . ?
C67 N8 C68 115.3(6) . . ?
C68 N8 Co2 123.2(5) . . ?
C62 N9 Co1 125.3(5) . . ?
C63 N9 Co1 120.4(5) . . ?
C63 N9 C62 113.8(6) . . ?
C86 N10 C82 117.6(6) . . ?
C89 N11 Co2 123.6(6) . . ?
C89 N11 C90 117.9(7) . . ?
C90 N11 Co2 118.3(6) . . ?
C94 N12 Co3 120.0(5) . 4_454 ?
C95 N12 Co3 123.2(6) . 4_454 ?
C95 N12 C94 116.2(7) . . ?
C109 N13 Co1 152.0(8) . . ?
C110 N14 Co1 161.4(10) . . ?
C112 N15 Co2 148.2(19) . . ?
C113 N16 Co3 145(2) . . ?
N1 C1 C2 122.1(7) . . ?
N1 C1 C6 114.9(7) . . ?
C2 C1 C6 122.2(7) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.1(7) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 120.5(7) . . ?
C2 C3 C16 122.8(7) . . ?
C4 C3 C16 116.7(7) . . ?
C3 C4 H4 122.8 . . ?
C5 C4 C3 114.5(7) . . ?
C5 C4 H4 122.8 . . ?
N1 C5 C4 121.7(7) . . ?
N1 C5 C11 115.9(7) . . ?
C4 C5 C11 122.3(6) . . ?
C7 C6 C1 124.9(7) . . ?
C7 C6 C10 111.5(7) . . ?
C10 C6 C1 123.5(8) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.5(7) . . ?
C8 C7 H7 119.3 . . ?
N2 C8 H8 119.6 . . ?
C7 C8 N2 120.9(8) . . ?
C7 C8 H8 119.6 . . ?
N2 C9 H9 117.4 . . ?
C10 C9 N2 125.2(9) . . ?
C10 C9 H9 117.4 . . ?
C6 C10 H10 119.1 . . ?
C9 C10 C6 121.8(9) . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C5 118.5(7) . . ?
C12 C11 C15 119.1(7) . . ?
C15 C11 C5 122.4(7) . . ?
C11 C12 H12 122.1 . . ?
C11 C12 C13 115.7(7) . . ?
C13 C12 H12 122.1 . . ?
N3 C13 C12 124.7(7) . . ?
N3 C13 H13 117.6 . . ?
C12 C13 H13 117.6 . . ?
N3 C14 H14 116.4 . . ?
N3 C14 C15 127.1(8) . . ?
C15 C14 H14 116.4 . . ?
C11 C15 H15 121.8 . . ?
C14 C15 C11 116.3(7) . . ?
C14 C15 H15 121.8 . . ?
C17 C16 C3 117.6(8) . . ?
C17 C16 C21 123.0(8) . . ?
C21 C16 C3 119.4(8) . . ?
C16 C17 H17 122.0 . . ?
C16 C17 C18 116.0(9) . . ?
C18 C17 H17 122.0 . . ?
C17 C18 H18 118.0 . . ?
C19 C18 C17 124.1(9) . . ?
C19 C18 H18 118.0 . . ?
O1 C19 C20 117.6(9) . . ?
C18 C19 O1 119.9(9) . . ?
C18 C19 C20 121.7(9) . . ?
C19 C20 H20 123.1 . . ?
C21 C20 C19 113.8(9) . . ?
C21 C20 H20 123.1 . . ?
C16 C21 C20 121.1(9) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
O1 C22 H22A 110.2 . . ?
O1 C22 H22B 110.2 . . ?
O1 C22 C23 107.5(10) . . ?
H22A C22 H22B 108.5 . . ?
C23 C22 H22A 110.2 . . ?
C23 C22 H22B 110.2 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 C22 109.6(11) . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C23 C24 H24A 112.0 . . ?
C23 C24 H24B 112.0 . . ?
C23 C24 C25 99.0(10) . . ?
H24A C24 H24B 109.7 . . ?
C25 C24 H24A 112.0 . . ?
C25 C24 H24B 112.0 . . ?
C24 C25 H25A 110.6 . . ?
C24 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
C26 C25 C24 105.7(12) . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C25 C26 H26A 103.4 . . ?
C25 C26 H26B 103.4 . . ?
H26A C26 H26B 105.2 . . ?
C27 C26 C25 135.1(15) . . ?
C27 C26 H26A 103.4 . . ?
C27 C26 H26B 103.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 C33 109.0(6) . . ?
C29 C28 N4 125.4(7) . . ?
C29 C28 C33 125.6(7) . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 118.9(7) . . ?
C30 C29 H29 120.5 . . ?
C31 C30 C29 116.7(8) . . ?
C31 C30 C43 121.8(7) . . ?
C43 C30 C29 121.5(7) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(7) . . ?
C32 C31 H31 119.2 . . ?
N4 C32 C38 109.7(7) . . ?
C31 C32 N4 127.5(7) . . ?
C31 C32 C38 122.8(7) . . ?
C34 C33 C28 124.6(7) . . ?
C34 C33 C37 117.4(7) . . ?
C37 C33 C28 117.5(7) . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.0(7) . . ?
C35 C34 H34 119.0 . . ?
N5 C35 H35 120.9 . . ?
C34 C35 N5 118.2(7) . . ?
C34 C35 H35 120.9 . . ?
N5 C36 H36 118.7 . . ?
N5 C36 C37 122.6(7) . . ?
C37 C36 H36 118.7 . . ?
C33 C37 H37 121.5 . . ?
C36 C37 C33 117.1(7) . . ?
C36 C37 H37 121.5 . . ?
C39 C38 C32 121.6(8) . . ?
C39 C38 C42 115.8(7) . . ?
C42 C38 C32 122.6(6) . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(8) . . ?
C40 C39 H39 120.1 . . ?
N6 C40 C39 125.2(7) . . ?
N6 C40 H40 117.4 . . ?
C39 C40 H40 117.4 . . ?
N6 C41 H41 121.5 . . ?
N6 C41 C42 117.0(8) . . ?
C42 C41 H41 121.5 . . ?
C38 C42 H42 118.6 . . ?
C41 C42 C38 122.8(7) . . ?
C41 C42 H42 118.6 . . ?
C44 C43 C30 121.9(8) . . ?
C44 C43 C48 120.0(8) . . ?
C48 C43 C30 118.0(8) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 119.1(10) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.9(11) . . ?
C46 C45 H45 120.0 . . ?
O2 C46 C45 119.7(11) . . ?
C47 C46 O2 119.9(11) . . ?
C47 C46 C45 120.3(11) . . ?
C46 C47 H47 117.6 . . ?
C46 C47 C48 124.9(11) . . ?
C48 C47 H47 117.6 . . ?
C43 C48 H48 122.2 . . ?
C47 C48 C43 115.5(10) . . ?
C47 C48 H48 122.2 . . ?
O2 C49 H49A 110.6 . . ?
O2 C49 H49B 110.6 . . ?
H49A C49 H49B 108.8 . . ?
C50 C49 O2 105.5(10) . . ?
C50 C49 H49A 110.6 . . ?
C50 C49 H49B 110.6 . . ?
C49 C50 H50A 111.2 . . ?
C49 C50 H50B 111.2 . . ?
H50A C50 H50B 109.1 . . ?
C51 C50 C49 102.9(10) . . ?
C51 C50 H50A 111.2 . . ?
C51 C50 H50B 111.2 . . ?
C50 C51 H51A 110.8 . . ?
C50 C51 H51B 110.8 . . ?
H51A C51 H51B 108.9 . . ?
C52 C51 C50 104.7(11) . . ?
C52 C51 H51A 110.8 . . ?
C52 C51 H51B 110.8 . . ?
C51 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 C51 113.5(12) . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C52 C53 H53A 108.4 . . ?
C52 C53 H53B 108.4 . . ?
C52 C53 C54 115.7(14) . . ?
H53A C53 H53B 107.4 . . ?
C54 C53 H53A 108.4 . . ?
C54 C53 H53B 108.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N7 C55 C56 121.1(6) . . ?
N7 C55 C60 116.8(6) . . ?
C56 C55 C60 122.1(6) . . ?
C55 C56 H56 118.2 . . ?
C57 C56 C55 123.5(6) . . ?
C57 C56 H56 118.2 . . ?
C56 C57 C58 113.4(7) . . ?
C56 C57 C70 120.9(7) . . ?
C70 C57 C58 125.7(7) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 C57 122.1(6) . . ?
C59 C58 H58 118.9 . . ?
N7 C59 C58 121.4(6) . . ?
N7 C59 C65 116.4(6) . . ?
C58 C59 C65 122.3(6) . . ?
C61 C60 C55 122.3(6) . . ?
C64 C60 C55 123.9(7) . . ?
C64 C60 C61 113.7(7) . . ?
C60 C61 H61 117.9 . . ?
C62 C61 C60 124.1(7) . . ?
C62 C61 H61 117.9 . . ?
N9 C62 H62 119.5 . . ?
C61 C62 N9 121.0(7) . . ?
C61 C62 H62 119.5 . . ?
N9 C63 H63 117.6 . . ?
N9 C63 C64 124.7(7) . . ?
C64 C63 H63 117.6 . . ?
C60 C64 C63 122.3(8) . . ?
C60 C64 H64 118.8 . . ?
C63 C64 H64 118.8 . . ?
C66 C65 C59 122.0(6) . . ?
C66 C65 C69 115.0(6) . . ?
C69 C65 C59 122.8(6) . . ?
C65 C66 H66 120.9 . . ?
C67 C66 C65 118.2(7) . . ?
C67 C66 H66 120.9 . . ?
N8 C67 C66 125.3(7) . . ?
N8 C67 H67 117.3 . . ?
C66 C67 H67 117.3 . . ?
N8 C68 H68 117.8 . . ?
C69 C68 N8 124.3(8) . . ?
C69 C68 H68 117.8 . . ?
C65 C69 H69 119.8 . . ?
C68 C69 C65 120.5(7) . . ?
C68 C69 H69 119.8 . . ?
C57 C70 C75 120.1(7) . . ?
C71 C70 C57 122.2(8) . . ?
C71 C70 C75 117.5(8) . . ?
C70 C71 H71 120.2 . . ?
C70 C71 C72 119.5(10) . . ?
C72 C71 H71 120.2 . . ?
C71 C72 H72 118.3 . . ?
C73 C72 C71 123.5(10) . . ?
C73 C72 H72 118.3 . . ?
C72 C73 O3 121.8(9) . . ?
C72 C73 C74 119.8(9) . . ?
C74 C73 O3 118.3(9) . . ?
C73 C74 H74 121.1 . . ?
C75 C74 C73 117.9(9) . . ?
C75 C74 H74 121.1 . . ?
C70 C75 H75 119.2 . . ?
C74 C75 C70 121.6(8) . . ?
C74 C75 H75 119.2 . . ?
O3 C76 H76A 107.4 . . ?
O3 C76 H76B 107.4 . . ?
O3 C76 C77 119.6(10) . . ?
H76A C76 H76B 107.0 . . ?
C77 C76 H76A 107.4 . . ?
C77 C76 H76B 107.4 . . ?
C76 C77 H77A 112.8 . . ?
C76 C77 H77B 112.8 . . ?
H77A C77 H77B 110.3 . . ?
C78 C77 C76 94.7(10) . . ?
C78 C77 H77A 112.8 . . ?
C78 C77 H77B 112.8 . . ?
C77 C78 H78A 111.4 . . ?
C77 C78 H78B 111.4 . . ?
H78A C78 H78B 109.3 . . ?
C79 C78 C77 101.9(10) . . ?
C79 C78 H78A 111.4 . . ?
C79 C78 H78B 111.4 . . ?
C78 C79 H79A 111.7 . . ?
C78 C79 H79B 111.7 . . ?
C78 C79 C80 100.4(11) . . ?
H79A C79 H79B 109.5 . . ?
C80 C79 H79A 111.7 . . ?
C80 C79 H79B 111.7 . . ?
C79 C80 H80A 109.0 . . ?
C79 C80 H80B 109.0 . . ?
H80A C80 H80B 107.8 . . ?
C81 C80 C79 112.9(15) . . ?
C81 C80 H80A 109.0 . . ?
C81 C80 H80B 109.0 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N10 C82 C83 120.6(6) . . ?
N10 C82 C87 117.5(7) . . ?
C83 C82 C87 121.8(7) . . ?
C82 C83 H83 120.7 . . ?
C84 C83 C82 118.7(7) . . ?
C84 C83 H83 120.7 . . ?
C83 C84 C85 121.0(7) . . ?
C83 C84 C97 118.1(7) . . ?
C85 C84 C97 120.9(7) . . ?
C84 C85 H85 121.7 . . ?
C86 C85 C84 116.5(6) . . ?
C86 C85 H85 121.7 . . ?
N10 C86 C85 125.6(6) . . ?
N10 C86 C92 114.6(6) . . ?
C85 C86 C92 119.7(6) . . ?
C88 C87 C82 121.9(7) . . ?
C91 C87 C82 123.1(8) . . ?
C91 C87 C88 114.7(7) . . ?
C87 C88 H88 119.6 . . ?
C87 C88 C89 120.8(8) . . ?
C89 C88 H88 119.6 . . ?
N11 C89 C88 120.4(9) . . ?
N11 C89 H89 119.8 . . ?
C88 C89 H89 119.8 . . ?
N11 C90 H90 118.7 . . ?
C91 C90 N11 122.6(8) . . ?
C91 C90 H90 118.7 . . ?
C87 C91 H91 118.9 . . ?
C90 C91 C87 122.2(10) . . ?
C90 C91 H91 118.9 . . ?
C86 C92 C96 121.6(6) . . ?
C93 C92 C86 124.9(7) . . ?
C93 C92 C96 113.1(6) . . ?
C92 C93 H93 120.7 . . ?
C94 C93 C92 118.5(7) . . ?
C94 C93 H93 120.7 . . ?
N12 C94 C93 126.9(7) . . ?
N12 C94 H94 116.5 . . ?
C93 C94 H94 116.5 . . ?
N12 C95 H95 117.5 . . ?
N12 C95 C96 125.1(8) . . ?
C96 C95 H95 117.5 . . ?
C92 C96 H96 120.2 . . ?
C95 C96 C92 119.6(7) . . ?
C95 C96 H96 120.2 . . ?
C98 C97 C84 122.5(8) . . ?
C98 C97 C102 119.6(8) . . ?
C102 C97 C84 117.9(8) . . ?
C97 C98 H98 117.4 . . ?
C97 C98 C99 125.2(9) . . ?
C99 C98 H98 117.4 . . ?
C98 C99 H99 120.7 . . ?
C98 C99 C100 118.6(9) . . ?
C100 C99 H99 120.7 . . ?
O4 C100 C99 115.6(9) . . ?
C101 C100 O4 129.1(10) . . ?
C101 C100 C99 115.3(9) . . ?
C100 C101 H101 116.9 . . ?
C100 C101 C102 126.2(9) . . ?
C102 C101 H101 116.9 . . ?
C97 C102 C101 115.1(9) . . ?
C97 C102 H102 122.4 . . ?
C101 C102 H102 122.4 . . ?
O4 C103 H10A 110.6 . . ?
O4 C103 H10B 110.6 . . ?
O4 C103 C104 105.8(9) . . ?
H10A C103 H10B 108.7 . . ?
C104 C103 H10A 110.6 . . ?
C104 C103 H10B 110.6 . . ?
C103 C104 H10C 108.6 . . ?
C103 C104 H10D 108.6 . . ?
H10C C104 H10D 107.6 . . ?
C105 C104 C103 114.7(11) . . ?
C105 C104 H10C 108.6 . . ?
C105 C104 H10D 108.6 . . ?
C104 C105 H10E 111.5 . . ?
C104 C105 H10F 111.5 . . ?
C104 C105 C106 101.3(13) . . ?
H10E C105 H10F 109.3 . . ?
C106 C105 H10E 111.5 . . ?
C106 C105 H10F 111.5 . . ?
C105 C106 H10G 111.8 . . ?
C105 C106 H10H 111.8 . . ?
C105 C106 C107 100.0(17) . . ?
H10G C106 H10H 109.5 . . ?
C107 C106 H10G 111.8 . . ?
C107 C106 H10H 111.8 . . ?
C106 C107 H10I 112.4 . . ?
C106 C107 H10J 112.4 . . ?
H10I C107 H10J 109.9 . . ?
C108 C107 C106 96.9(14) . . ?
C108 C107 H10I 112.4 . . ?
C108 C107 H10J 112.4 . . ?
C107 C108 H10K 109.5 . . ?
C107 C108 H10L 109.5 . . ?
C107 C108 H10M 109.5 . . ?
H10K C108 H10L 109.5 . . ?
H10K C108 H10M 109.5 . . ?
H10L C108 H10M 109.5 . . ?
N13 C109 S1 172.3(10) . . ?
N14 C110 S2 169.0(15) . . ?
N15A C111 S3A 179(3) . . ?
N16 C113 S4 170(2) . . ?
C114 N16A Co3 164(7) . . ?
N16A C114 S4A 148(4) . . ?
C111 N15A Co2 166(3) . . ?
N15 C112 S3 169.8(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N3 C13 C12 178.7(6) . . . . ?
Co1 N3 C14 C15 -172.5(7) . . . . ?
Co1 N5 C35 C34 -176.3(6) 3_545 . . . ?
Co1 N5 C36 C37 173.2(6) 3_545 . . . ?
Co1 N6 C40 C39 169.0(7) . . . . ?
Co1 N6 C41 C42 -164.6(6) . . . . ?
Co1 N9 C62 C61 -168.6(6) . . . . ?
Co1 N9 C63 C64 165.6(7) . . . . ?
Co1 N14 C110 S2 84(9) . . . . ?
Co2 N8 C67 C66 173.6(6) . . . . ?
Co2 N8 C68 C69 -171.6(7) . . . . ?
Co2 N11 C89 C88 -163.7(6) . . . . ?
Co2 N11 C90 C91 163.9(9) . . . . ?
Co2 N15 C112 S3 109(10) . . . . ?
Co3 N2 C8 C7 -164.2(7) . . . . ?
Co3 N2 C9 C10 171.1(10) . . . . ?
Co3 N12 C94 C93 176.5(6) 4_454 . . . ?
Co3 N12 C95 C96 -172.3(6) 4_454 . . . ?
Co3 N16 C113 S4 -114(12) . . . . ?
Co3 N16A C114 S4A -175(16) . . . . ?
O1 C19 C20 C21 -176.5(9) . . . . ?
O1 C22 C23 C24 70.2(15) . . . . ?
O2 C46 C47 C48 -178.5(11) . . . . ?
O2 C49 C50 C51 57.9(14) . . . . ?
O3 C73 C74 C75 -178.2(9) . . . . ?
O3 C76 C77 C78 63.9(15) . . . . ?
O4 C100 C101 C102 178.5(10) . . . . ?
O4 C103 C104 C105 -170.7(14) . . . . ?
N1 C1 C2 C3 8.1(13) . . . . ?
N1 C1 C6 C7 3.6(12) . . . . ?
N1 C1 C6 C10 -178.2(9) . . . . ?
N1 C5 C11 C12 171.6(8) . . . . ?
N1 C5 C11 C15 -6.4(12) . . . . ?
N2 C9 C10 C6 -5(2) . . . . ?
N3 C14 C15 C11 -5.0(14) . . . . ?
N4 C28 C29 C30 -3.4(14) . . . . ?
N4 C28 C33 C34 -9.1(12) . . . . ?
N4 C28 C33 C37 161.9(7) . . . . ?
N4 C32 C38 C39 -170.7(7) . . . . ?
N4 C32 C38 C42 9.1(10) . . . . ?
N5 C36 C37 C33 4.9(13) . . . . ?
N6 C41 C42 C38 -4.8(12) . . . . ?
N7 C55 C56 C57 -4.8(12) . . . . ?
N7 C55 C60 C61 4.5(11) . . . . ?
N7 C55 C60 C64 -179.4(8) . . . . ?
N7 C59 C65 C66 172.2(7) . . . . ?
N7 C59 C65 C69 -13.4(11) . . . . ?
N8 C68 C69 C65 -4.1(15) . . . . ?
N9 C63 C64 C60 5.3(14) . . . . ?
N10 C82 C83 C84 1.9(12) . . . . ?
N10 C82 C87 C88 2.1(12) . . . . ?
N10 C82 C87 C91 175.6(8) . . . . ?
N10 C86 C92 C93 175.5(7) . . . . ?
N10 C86 C92 C96 -11.9(11) . . . . ?
N11 C90 C91 C87 9.1(17) . . . . ?
N12 C95 C96 C92 0.9(12) . . . . ?
C1 N1 C5 C4 11.8(12) . . . . ?
C1 N1 C5 C11 -171.9(7) . . . . ?
C1 C2 C3 C4 -3.9(12) . . . . ?
C1 C2 C3 C16 176.1(7) . . . . ?
C1 C6 C7 C8 178.8(8) . . . . ?
C1 C6 C10 C9 -172.0(11) . . . . ?
C2 C1 C6 C7 -166.4(9) . . . . ?
C2 C1 C6 C10 11.7(13) . . . . ?
C2 C3 C4 C5 3.6(11) . . . . ?
C2 C3 C16 C17 -37.2(12) . . . . ?
C2 C3 C16 C21 143.6(8) . . . . ?
C3 C4 C5 N1 -7.5(11) . . . . ?
C3 C4 C5 C11 176.5(7) . . . . ?
C3 C16 C17 C18 177.9(7) . . . . ?
C3 C16 C21 C20 179.1(8) . . . . ?
C4 C3 C16 C17 142.7(8) . . . . ?
C4 C3 C16 C21 -36.5(11) . . . . ?
C4 C5 C11 C12 -12.1(12) . . . . ?
C4 C5 C11 C15 169.8(8) . . . . ?
C5 N1 C1 C2 -12.0(12) . . . . ?
C5 N1 C1 C6 177.9(7) . . . . ?
C5 C11 C12 C13 -174.0(7) . . . . ?
C5 C11 C15 C14 178.8(8) . . . . ?
C6 C1 C2 C3 177.5(7) . . . . ?
C6 C7 C8 N2 -9.1(14) . . . . ?
C7 C6 C10 C9 6.4(16) . . . . ?
C8 N2 C9 C10 -4.3(18) . . . . ?
C9 N2 C8 C7 11.3(14) . . . . ?
C10 C6 C7 C8 0.5(13) . . . . ?
C11 C12 C13 N3 -6.2(12) . . . . ?
C12 C11 C15 C14 0.7(13) . . . . ?
C13 N3 C14 C15 3.3(13) . . . . ?
C14 N3 C13 C12 2.6(12) . . . . ?
C15 C11 C12 C13 4.2(12) . . . . ?
C16 C3 C4 C5 -176.4(7) . . . . ?
C16 C17 C18 C19 0.9(15) . . . . ?
C17 C16 C21 C20 0.0(14) . . . . ?
C17 C18 C19 O1 173.8(9) . . . . ?
C17 C18 C19 C20 4.0(16) . . . . ?
C18 C19 C20 C21 -6.5(15) . . . . ?
C19 O1 C22 C23 -179.3(10) . . . . ?
C19 C20 C21 C16 4.5(13) . . . . ?
C21 C16 C17 C18 -2.9(13) . . . . ?
C22 O1 C19 C18 178.7(10) . . . . ?
C22 O1 C19 C20 -11.1(15) . . . . ?
C22 C23 C24 C25 -179.7(12) . . . . ?
C23 C24 C25 C26 161.0(14) . . . . ?
C24 C25 C26 C27 -166.1(19) . . . . ?
C28 N4 C32 C31 -0.1(11) . . . . ?
C28 N4 C32 C38 -178.7(6) . . . . ?
C28 C29 C30 C31 2.0(12) . . . . ?
C28 C29 C30 C43 -177.8(9) . . . . ?
C28 C33 C34 C35 174.4(8) . . . . ?
C28 C33 C37 C36 -177.7(7) . . . . ?
C29 C28 C33 C34 170.8(9) . . . . ?
C29 C28 C33 C37 -18.1(13) . . . . ?
C29 C30 C31 C32 0.1(12) . . . . ?
C29 C30 C43 C44 -37.9(12) . . . . ?
C29 C30 C43 C48 145.4(8) . . . . ?
C30 C31 C32 N4 -1.0(14) . . . . ?
C30 C31 C32 C38 177.4(7) . . . . ?
C30 C43 C44 C45 -178.2(9) . . . . ?
C30 C43 C48 C47 -178.1(9) . . . . ?
C31 C30 C43 C44 142.2(9) . . . . ?
C31 C30 C43 C48 -34.5(12) . . . . ?
C31 C32 C38 C39 10.7(12) . . . . ?
C31 C32 C38 C42 -169.5(8) . . . . ?
C32 N4 C28 C29 2.4(12) . . . . ?
C32 N4 C28 C33 -177.7(6) . . . . ?
C32 C38 C39 C40 -174.1(7) . . . . ?
C32 C38 C42 C41 178.7(7) . . . . ?
C33 C28 C29 C30 176.7(7) . . . . ?
C33 C34 C35 N5 0.8(13) . . . . ?
C34 C33 C37 C36 -6.0(12) . . . . ?
C35 N5 C36 C37 -0.7(13) . . . . ?
C36 N5 C35 C34 -2.4(12) . . . . ?
C37 C33 C34 C35 3.3(13) . . . . ?
C38 C39 C40 N6 -4.8(14) . . . . ?
C39 C38 C42 C41 -1.5(12) . . . . ?
C40 N6 C41 C42 6.3(11) . . . . ?
C41 N6 C40 C39 -2.0(13) . . . . ?
C42 C38 C39 C40 6.0(12) . . . . ?
C43 C30 C31 C32 179.9(8) . . . . ?
C43 C44 C45 C46 -3.1(17) . . . . ?
C44 C43 C48 C47 5.1(14) . . . . ?
C44 C45 C46 O2 -177.6(11) . . . . ?
C44 C45 C46 C47 4.2(19) . . . . ?
C45 C46 C47 C48 0(2) . . . . ?
C46 O2 C49 C50 180.0(11) . . . . ?
C46 C47 C48 C43 -4.3(18) . . . . ?
C48 C43 C44 C45 -1.6(14) . . . . ?
C49 O2 C46 C45 -5.4(18) . . . . ?
C49 O2 C46 C47 172.8(12) . . . . ?
C49 C50 C51 C52 -175.2(12) . . . . ?
C50 C51 C52 C53 172.7(13) . . . . ?
C51 C52 C53 C54 -178.5(12) . . . . ?
C55 N7 C59 C58 2.2(11) . . . . ?
C55 N7 C59 C65 -175.9(6) . . . . ?
C55 C56 C57 C58 1.2(11) . . . . ?
C55 C56 C57 C70 -177.3(7) . . . . ?
C55 C60 C61 C62 172.7(7) . . . . ?
C55 C60 C64 C63 -175.9(8) . . . . ?
C56 C55 C60 C61 -176.8(8) . . . . ?
C56 C55 C60 C64 -0.7(12) . . . . ?
C56 C57 C58 C59 4.1(11) . . . . ?
C56 C57 C70 C71 -35.6(13) . . . . ?
C56 C57 C70 C75 149.5(7) . . . . ?
C57 C58 C59 N7 -6.0(12) . . . . ?
C57 C58 C59 C65 172.0(7) . . . . ?
C57 C70 C71 C72 -176.4(9) . . . . ?
C57 C70 C75 C74 179.0(8) . . . . ?
C58 C57 C70 C71 146.1(9) . . . . ?
C58 C57 C70 C75 -28.7(12) . . . . ?
C58 C59 C65 C66 -5.9(12) . . . . ?
C58 C59 C65 C69 168.5(8) . . . . ?
C59 N7 C55 C56 3.0(11) . . . . ?
C59 N7 C55 C60 -178.3(7) . . . . ?
C59 C65 C66 C67 -177.5(7) . . . . ?
C59 C65 C69 C68 179.3(8) . . . . ?
C60 C55 C56 C57 176.5(7) . . . . ?
C60 C61 C62 N9 1.6(13) . . . . ?
C61 C60 C64 C63 0.5(12) . . . . ?
C62 N9 C63 C64 -7.2(12) . . . . ?
C63 N9 C62 C61 3.8(11) . . . . ?
C64 C60 C61 C62 -3.7(12) . . . . ?
C65 C66 C67 N8 0.1(13) . . . . ?
C66 C65 C69 C68 -5.9(13) . . . . ?
C67 N8 C68 C69 11.8(13) . . . . ?
C68 N8 C67 C66 -9.7(13) . . . . ?
C69 C65 C66 C67 7.7(11) . . . . ?
C70 C57 C58 C59 -177.6(8) . . . . ?
C70 C71 C72 C73 0.8(18) . . . . ?
C71 C70 C75 C74 3.9(13) . . . . ?
C71 C72 C73 O3 -179.5(10) . . . . ?
C71 C72 C73 C74 -2.2(17) . . . . ?
C72 C73 C74 C75 4.4(15) . . . . ?
C73 O3 C76 C77 173.9(10) . . . . ?
C73 C74 C75 C70 -5.3(14) . . . . ?
C75 C70 C71 C72 -1.5(15) . . . . ?
C76 O3 C73 C72 167.4(12) . . . . ?
C76 O3 C73 C74 -9.9(17) . . . . ?
C76 C77 C78 C79 -178.5(11) . . . . ?
C77 C78 C79 C80 165.0(13) . . . . ?
C78 C79 C80 C81 -179(2) . . . . ?
C82 N10 C86 C85 2.1(11) . . . . ?
C82 N10 C86 C92 -173.2(6) . . . . ?
C82 C83 C84 C85 -3.5(12) . . . . ?
C82 C83 C84 C97 180.0(7) . . . . ?
C82 C87 C88 C89 -179.6(8) . . . . ?
C82 C87 C91 C90 179.8(9) . . . . ?
C83 C82 C87 C88 -173.5(8) . . . . ?
C83 C82 C87 C91 0.0(13) . . . . ?
C83 C84 C85 C86 4.2(12) . . . . ?
C83 C84 C97 C98 -37.6(12) . . . . ?
C83 C84 C97 C102 142.8(8) . . . . ?
C84 C85 C86 N10 -3.6(12) . . . . ?
C84 C85 C86 C92 171.5(7) . . . . ?
C84 C97 C98 C99 -179.1(8) . . . . ?
C84 C97 C102 C101 179.2(7) . . . . ?
C85 C84 C97 C98 145.8(8) . . . . ?
C85 C84 C97 C102 -33.7(11) . . . . ?
C85 C86 C92 C93 0.0(12) . . . . ?
C85 C86 C92 C96 172.6(7) . . . . ?
C86 N10 C82 C83 -1.1(11) . . . . ?
C86 N10 C82 C87 -176.8(7) . . . . ?
C86 C92 C93 C94 -179.0(7) . . . . ?
C86 C92 C96 C95 -178.0(7) . . . . ?
C87 C82 C83 C84 177.4(7) . . . . ?
C87 C88 C89 N11 -9.8(14) . . . . ?
C88 C87 C91 C90 -6.2(15) . . . . ?
C89 N11 C90 C91 -11.8(15) . . . . ?
C90 N11 C89 C88 11.8(13) . . . . ?
C91 C87 C88 C89 6.3(13) . . . . ?
C92 C93 C94 N12 -8.5(12) . . . . ?
C93 C92 C96 C95 -4.6(11) . . . . ?
C94 N12 C95 C96 -0.3(11) . . . . ?
C95 N12 C94 C93 4.2(12) . . . . ?
C96 C92 C93 C94 7.8(11) . . . . ?
C97 C84 C85 C86 -179.4(7) . . . . ?
C97 C98 C99 C100 -0.6(15) . . . . ?
C98 C97 C102 C101 -0.4(12) . . . . ?
C98 C99 C100 O4 -178.7(9) . . . . ?
C98 C99 C100 C101 0.7(14) . . . . ?
C99 C100 C101 C102 -0.8(15) . . . . ?
C100 O4 C103 C104 -171.8(10) . . . . ?
C100 C101 C102 C97 0.6(14) . . . . ?
C102 C97 C98 C99 0.4(14) . . . . ?
C103 O4 C100 C99 174.2(10) . . . . ?
C103 O4 C100 C101 -5.1(18) . . . . ?
C103 C104 C105 C106 177.7(14) . . . . ?
C104 C105 C106 C107 -174.3(17) . . . . ?
C105 C106 C107 C108 139(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.547 -0.078 0.000 2114.1 1179.1 ?
2 -0.893 -0.163 0.250 2114.1 1181.2 ?
3 -0.950 -0.984 0.500 2114.1 1179.2 ?
4 -0.706 -0.174 0.750 2114.1 1181.1 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.79(3)
2 0.21(3)

####################################################################### 
# 
# 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_2014ncs0626
_database_code_depnum_ccdc_archive 'CCDC 1474326'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;
_audit_creation_date             2016-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C112 H108 Co2 N16 O4 S4'
_chemical_formula_sum            'C112 H108 Co2 N16 O4 S4'
_chemical_formula_weight         1988.24
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co2 C60 H60 N10 O10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   23.68444(16)
_cell_length_b                   23.68444(16)
_cell_length_c                   46.9716(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26348.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    87517
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.6550
_cell_measurement_theta_min      1.9620
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             8336
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            294870
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.861
_diffrn_reflns_theta_min         1.559
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -109.00   71.00   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0000  -18.0000  -90.0000 360

#__ type_ start__ end____ width___ exp.time_
  2 omega  -75.50    5.00   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0000  -72.0000  150.0000 161

#__ type_ start__ end____ width___ exp.time_
  3 omega  -64.00   17.00   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0000  -72.0000 -120.0000 162

#__ type_ start__ end____ width___ exp.time_
  4 omega  -56.00   29.00   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0000  -72.0000    0.0000 170

#__ type_ start__ end____ width___ exp.time_
  5 omega   -5.00   15.00   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0000   36.0000  120.0000 40

#__ type_ start__ end____ width___ exp.time_
  6 omega  -67.00  -46.50   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0000   72.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
  7 omega  -67.00  -46.50   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0000   72.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
  8 omega -109.00   71.00   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0000    0.0000 -120.0000 360

#__ type_ start__ end____ width___ exp.time_
  9 omega  -67.00  -47.00   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0000   72.0000    0.0000 40
;
__diffrn_detector                'CCD area detector'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'

_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_radiation_wavelength     0.71075

_diffrn_source                   'Rotating Anode'
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'

_diffrn_ambient_temperature      100(2)
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                17361
_reflns_number_total             26743
_reflns_odcompleteness_completeness 98.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    ?
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
To maintain sensible geometry Heavily disordered aliphatic chains were 
geometrically restrained with DFIX/DANG.  
Three heavily disordered --NCS groups have been split and refined over two positions 
each.  One  was refined as isotropic only.
SIMU, SELU and RIGU restraits were used to modell appriopriately 
Atomic Displacement Parameters (ADPs).
Structure is refined as 2-component inversion twin with BASF =0.16(2) 
Highly diffused solvent has been masked out with SMTBX toolbox within OLEX2. 
;
_refine_ls_abs_structure_Flack   0.16(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         26743
_refine_ls_number_restraints     2420
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0894
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2652
_refine_ls_wR_factor_ref         0.2836
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.84(2) 0.16(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C51-C52
 1.54 with sigma of 0.02
 C106-C107
 1.54 with sigma of 0.02
 C105-C106
 1.54 with sigma of 0.02
 C105-C104
 1.54 with sigma of 0.02
 C104-C103
 1.54 with sigma of 0.02
 C80-C79
 1.54 with sigma of 0.02
 C79-C78
 1.54 with sigma of 0.02
 C78-C77
 1.54 with sigma of 0.02
 C77-C76
 1.54 with sigma of 0.02
 C76-C75
 1.54 with sigma of 0.02
 C53-C52
 1.54 with sigma of 0.02
 C112-C111
 0.5 with sigma of 0.01
 N15-C110
 1.2 with sigma of 0.01
 N15-C109
 1.2 with sigma of 0.01
 N15-C109
 1.2 with sigma of 0.01
 N15-C110
 1.2 with sigma of 0.01
 C110-C109
 0.5 with sigma of 0.01
 C109-S4
 1.64 with sigma of 0.01
 C110-S5
 1.64 with sigma of 0.01
 S5-S4
 1.7 with sigma of 0.02
 N16-C114
 1.2 with sigma of 0.01
 N16-C113
 1.2 with sigma of 0.01
 C113-S6
 1.64 with sigma of 0.01
 C114-S7
 1.64 with sigma of 0.01
 C114-C113
 0.5 with sigma of 0.01
 S7-S6
 1.7 with sigma of 0.01
 C103-C102
 1.54 with sigma of 0.01
 C51-C50
 1.54 with sigma of 0.01
 C52-C51
 1.54 with sigma of 0.01
 C52-C53
 1.54 with sigma of 0.01
 C50-C49
 1.54 with sigma of 0.01
 C49-C48
 1.54 with sigma of 0.01
 C102-C103
 1.54 with sigma of 0.01
 C103-C104
 1.54 with sigma of 0.01
 C104-C105
 1.54 with sigma of 0.01
 C105-C106
 1.54 with sigma of 0.01
 C106-C107
 1.54 with sigma of 0.01
 C24-C25
 1.54 with sigma of 0.01
 C26-C25
 1.54 with sigma of 0.01
 C24-C23
 1.54 with sigma of 0.01
 C23-C22
 1.54 with sigma of 0.01
 C22-C21
 1.54 with sigma of 0.01
 C107-C105
 2.4 with sigma of 0.04
 C106-C104
 2.4 with sigma of 0.04
 C105-C103
 2.4 with sigma of 0.04
 C104-C102
 2.4 with sigma of 0.04
 C80-C78
 2.4 with sigma of 0.04
 C79-C77
 2.4 with sigma of 0.04
 C78-C76
 2.4 with sigma of 0.04
 C77-C75
 2.4 with sigma of 0.04
 C53-C51
 2.4 with sigma of 0.04
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C114) = Uanis(C113)
Uanis(S7) = Uanis(S6)
Uiso(C110) = Uiso(C109) = Uiso(S5) = Uiso(S4)
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(S5)=Sof(C110)=1-FVAR(1)
 Sof(S4)=Sof(C109)=FVAR(1)
 Sof(S7)=Sof(C114)=1-FVAR(2)
 Sof(S6)=Sof(C113)=FVAR(2)
 Sof(C112)=Sof(S2A)=1-FVAR(3)
 Sof(S2)=Sof(C111)=FVAR(3)
8.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
 C52(H52A,H52B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B),
  C79(H79A,H79B), C102(H10A,H10B), C103(H10C,H10D), C104(H10E,H10F), C105(H10G,
 H10H), C106(H10I,H10J)
8.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C02D(H02D), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C28(H28), C30(H30),
  C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
 C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C55(H55), C57(H57), C60(H60),
  C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68),
 C70(H70), C71(H71), C73(H73), C74(H74), C82(H82), C84(H84), C87(H87), C88(H88),
  C89(H89), C90(H90), C92(H92), C93(H93), C94(H94), C95(H95), C97(H97),
 C98(H98), C100(H100), C101(H101)
8.c Fitted hexagon refined as free rotating group:
 C64(C65,C66,N9,C67,C68)
8.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C53(H53A,H53B,H53C), C80(H80A,H80B,H80C), C107(H10K,H10L,
 H10M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.38139(4) 0.12490(3) 0.74611(2) 0.0489(3) Uani 1 1 d . U . . .
Co2 Co 0.38784(4) 0.38784(4) 0.5000 0.0608(4) Uani 1 2 d S TU P B .
Co3 Co 0.36137(4) 0.63863(4) 0.7500 0.0695(4) Uani 1 2 d S TU P C .
S1 S 0.5251(2) 0.25600(19) 0.71667(10) 0.183(2) Uani 1 1 d . U . . .
S2 S 0.2344(4) -0.0084(4) 0.72206(18) 0.206(5) Uani 0.603(9) 1 d . U . A 1
S6 S 0.2463(5) 0.5205(7) 0.5276(3) 0.294(6) Uani 0.564(8) 1 d D U . B 1
S7 S 0.2344(6) 0.5080(9) 0.4910(3) 0.294(6) Uani 0.436(8) 1 d D U . B 2
S4 S 0.2383(4) 0.4920(4) 0.77163(19) 0.194(3) Uiso 0.621(6) 1 d D U . C 1
S5 S 0.1907(5) 0.5192(6) 0.7403(3) 0.194(3) Uiso 0.379(6) 1 d D U . C 2
O1 O 0.5773(4) -0.3456(3) 0.8603(2) 0.136(3) Uani 1 1 d . U . . .
O2 O 0.3279(3) 0.5972(3) 0.87944(15) 0.102(2) Uani 1 1 d . U . . .
O3 O -0.0832(3) 0.3300(3) 0.63457(17) 0.107(2) Uani 1 1 d . U . . .
O4 O 0.8425(3) 0.5799(3) 0.62826(15) 0.102(2) Uani 1 1 d . U . . .
C42 C 0.3023(3) 0.4253(3) 0.87795(14) 0.0569(15) Uani 1 1 d . U . . .
N1 N 0.5193(2) 0.0044(2) 0.86544(9) 0.0500(12) Uani 1 1 d . U . . .
N2 N 0.4288(2) 0.0743(2) 0.77614(9) 0.0461(11) Uani 1 1 d . U . . .
N3 N 0.5830(2) 0.0730(2) 0.96199(10) 0.0493(12) Uani 1 1 d . U . . .
N4 N 0.2766(2) 0.2437(2) 0.87576(10) 0.0537(13) Uani 1 1 d . U . . .
N5 N 0.3417(2) 0.1705(2) 0.77966(10) 0.0489(11) Uani 1 1 d . U . . .
N6 N 0.1873(3) 0.1821(2) 0.96780(10) 0.0604(14) Uani 1 1 d . U . . .
N7 N 0.2687(2) 0.2735(3) 0.62654(10) 0.0601(14) Uani 1 1 d . U . . .
N8 N 0.3354(2) 0.1751(3) 0.71554(10) 0.0547(13) Uani 1 1 d . U . . .
N10 N 0.4905(2) 0.5252(2) 0.62510(9) 0.0477(12) Uani 1 1 d . U . . .
N11 N 0.4103(3) 0.5937(3) 0.71782(11) 0.081(2) Uani 1 1 d . U . . .
N12 N 0.4308(2) 0.4369(2) 0.53364(10) 0.0534(12) Uani 1 1 d . U . . .
N13 N 0.4462(2) 0.1855(2) 0.74614(11) 0.0568(13) Uani 1 1 d . U . . .
N14 N 0.3175(3) 0.0646(3) 0.74491(13) 0.0744(17) Uani 1 1 d . U . . .
N15 N 0.2981(3) 0.5783(3) 0.74784(15) 0.0842(18) Uiso 1 1 d D U . . .
N16 N 0.3247(3) 0.4496(3) 0.49769(12) 0.0706(15) Uani 1 1 d D U . . .
C96 C 0.6694(3) 0.5521(3) 0.62491(14) 0.0571(15) Uani 1 1 d . U . . .
C1 C 0.5102(3) -0.0249(3) 0.84060(12) 0.0498(13) Uani 1 1 d . U . . .
C2 C 0.5210(3) -0.0798(3) 0.83834(14) 0.0570(15) Uani 1 1 d . U . . .
H2 H 0.5145 -0.0988 0.8208 0.068 Uiso 1 1 calc R . . . .
C02D C 0.5438(4) -0.2082(4) 0.8868(2) 0.081(2) Uani 1 1 d . U . . .
H02D H 0.5326 -0.1915 0.9043 0.097 Uiso 1 1 calc R . . . .
C3 C 0.5423(3) -0.1102(3) 0.86213(14) 0.0593(15) Uani 1 1 d . U . . .
C4 C 0.5519(3) -0.0816(3) 0.88633(13) 0.0542(14) Uani 1 1 d . U . . .
H4 H 0.5659 -0.1005 0.9027 0.065 Uiso 1 1 calc R . . . .
C5 C 0.5412(3) -0.0243(3) 0.88705(11) 0.0473(13) Uani 1 1 d . U . . .
C6 C 0.4843(3) 0.0111(3) 0.81809(11) 0.0499(13) Uani 1 1 d . U . . .
C7 C 0.4842(3) 0.0683(3) 0.81979(12) 0.0584(16) Uani 1 1 d . U . . .
H7 H 0.5035 0.0868 0.8348 0.070 Uiso 1 1 calc R . . . .
C8 C 0.4551(3) 0.1001(3) 0.79907(13) 0.0596(17) Uani 1 1 d . U . . .
H8 H 0.4535 0.1400 0.8009 0.072 Uiso 1 1 calc R . . . .
C9 C 0.4314(3) 0.0205(3) 0.77466(13) 0.0582(16) Uani 1 1 d . U . . .
H9 H 0.4153 0.0032 0.7583 0.070 Uiso 1 1 calc R . . . .
C10 C 0.4557(3) -0.0152(3) 0.79475(12) 0.0600(17) Uani 1 1 d . U . . .
H10 H 0.4534 -0.0551 0.7931 0.072 Uiso 1 1 calc R . . . .
C11 C 0.5553(3) 0.0088(3) 0.91434(12) 0.0545(15) Uani 1 1 d . U . . .
C12 C 0.5700(4) -0.0163(3) 0.93847(13) 0.071(2) Uani 1 1 d . U . . .
H12 H 0.5727 -0.0563 0.9394 0.085 Uiso 1 1 calc R . . . .
C13 C 0.5817(3) 0.0173(3) 0.96305(13) 0.0631(18) Uani 1 1 d . U . . .
H13 H 0.5888 -0.0011 0.9807 0.076 Uiso 1 1 calc R . . . .
C14 C 0.5678(3) 0.1000(3) 0.93789(11) 0.0557(16) Uani 1 1 d . U . . .
H14 H 0.5681 0.1400 0.9370 0.067 Uiso 1 1 calc R . . . .
C15 C 0.5514(3) 0.0671(3) 0.91360(12) 0.0539(15) Uani 1 1 d . U . . .
H15 H 0.5377 0.0855 0.8970 0.065 Uiso 1 1 calc R . . . .
C16 C 0.5533(3) -0.1719(3) 0.86071(16) 0.0649(17) Uani 1 1 d . U . . .
C17 C 0.5754(4) -0.1988(4) 0.83648(17) 0.078(2) Uani 1 1 d . U . . .
H17 H 0.5857 -0.1767 0.8204 0.094 Uiso 1 1 calc R . . . .
C18 C 0.5821(4) -0.2547(4) 0.8355(2) 0.088(2) Uani 1 1 d . U . . .
H18 H 0.5970 -0.2717 0.8188 0.106 Uiso 1 1 calc R . . . .
C19 C 0.5674(5) -0.2886(4) 0.8588(2) 0.105(3) Uani 1 1 d . U . . .
C20 C 0.5516(4) -0.2646(4) 0.8850(2) 0.087(2) Uani 1 1 d . U . . .
H20 H 0.5465 -0.2879 0.9013 0.105 Uiso 1 1 calc R . . . .
C21 C 0.6079(5) -0.3714(4) 0.8347(3) 0.140(4) Uani 1 1 d D U . . .
H21A H 0.6466 -0.3559 0.8329 0.168 Uiso 1 1 calc R . . . .
H21B H 0.5870 -0.3637 0.8168 0.168 Uiso 1 1 calc R . . . .
C22 C 0.6096(6) -0.4369(4) 0.8412(3) 0.130(4) Uani 1 1 d D U . . .
H22A H 0.5711 -0.4506 0.8457 0.156 Uiso 1 1 calc R . . . .
H22B H 0.6236 -0.4577 0.8244 0.156 Uiso 1 1 calc R . . . .
C23 C 0.6491(7) -0.4467(4) 0.8667(3) 0.142(4) Uani 1 1 d D U . . .
H23A H 0.6889 -0.4388 0.8616 0.170 Uiso 1 1 calc R . . . .
H23B H 0.6383 -0.4229 0.8831 0.170 Uiso 1 1 calc R . . . .
C24 C 0.6400(6) -0.5092(4) 0.8730(3) 0.138(4) Uani 1 1 d D U . . .
H24A H 0.6589 -0.5327 0.8584 0.166 Uiso 1 1 calc R . . . .
H24B H 0.5992 -0.5182 0.8730 0.166 Uiso 1 1 calc R . . . .
C25 C 0.6659(7) -0.5202(6) 0.9028(3) 0.165(5) Uani 1 1 d D U . . .
H25A H 0.7059 -0.5079 0.9022 0.198 Uiso 1 1 calc R . . . .
H25B H 0.6463 -0.4954 0.9165 0.198 Uiso 1 1 calc R . . . .
C26 C 0.6647(7) -0.5790(6) 0.9145(4) 0.226(9) Uani 1 1 d D U . . .
H26A H 0.6690 -0.6061 0.8989 0.338 Uiso 1 1 calc GR . . . .
H26B H 0.6286 -0.5855 0.9241 0.338 Uiso 1 1 calc GR . . . .
H26C H 0.6957 -0.5838 0.9281 0.338 Uiso 1 1 calc GR . . . .
C27 C 0.2947(3) 0.2724(3) 0.85273(12) 0.0514(14) Uani 1 1 d . U . . .
C28 C 0.3034(3) 0.3300(3) 0.85288(12) 0.0486(13) Uani 1 1 d . U . . .
H28 H 0.3160 0.3482 0.8360 0.058 Uiso 1 1 calc R . . . .
C29 C 0.2940(3) 0.3615(3) 0.87723(12) 0.0477(13) Uani 1 1 d . U . . .
C30 C 0.2751(3) 0.3310(3) 0.90107(13) 0.0548(15) Uani 1 1 d . U . . .
H30 H 0.2689 0.3502 0.9186 0.066 Uiso 1 1 calc R . . . .
C31 C 0.2656(3) 0.2735(3) 0.89941(12) 0.0519(14) Uani 1 1 d . U . . .
C32 C 0.3082(3) 0.2366(3) 0.82749(11) 0.0498(14) Uani 1 1 d . U . . .
C33 C 0.3045(3) 0.1791(3) 0.82744(12) 0.0515(14) Uani 1 1 d . U . . .
H33 H 0.2912 0.1600 0.8439 0.062 Uiso 1 1 calc R . . . .
C34 C 0.3195(3) 0.1496(3) 0.80453(12) 0.0554(16) Uani 1 1 d . U . . .
H34 H 0.3143 0.1098 0.8055 0.066 Uiso 1 1 calc R . . . .
C35 C 0.3414(3) 0.2252(3) 0.77944(14) 0.0653(18) Uani 1 1 d . U . . .
H35 H 0.3528 0.2431 0.7623 0.078 Uiso 1 1 calc R . . . .
C36 C 0.3261(4) 0.2600(3) 0.80183(12) 0.070(2) Uani 1 1 d . U . . .
H36 H 0.3277 0.2998 0.7997 0.084 Uiso 1 1 calc R . . . .
C37 C 0.2416(3) 0.2416(3) 0.92296(12) 0.0487(13) Uani 1 1 d . U . . .
C38 C 0.2199(3) 0.2691(3) 0.94782(13) 0.0635(19) Uani 1 1 d . U . . .
H38 H 0.2240 0.3088 0.9499 0.076 Uiso 1 1 calc R . . . .
C39 C 0.1931(3) 0.2380(3) 0.96867(13) 0.0620(18) Uani 1 1 d . U . . .
H39 H 0.1780 0.2576 0.9846 0.074 Uiso 1 1 calc R . . . .
C40 C 0.2101(3) 0.1543(3) 0.94495(12) 0.0607(18) Uani 1 1 d . U . . .
H40 H 0.2064 0.1145 0.9439 0.073 Uiso 1 1 calc R . . . .
C41 C 0.2378(3) 0.1819(3) 0.92382(12) 0.0598(17) Uani 1 1 d . U . . .
H41 H 0.2551 0.1605 0.9091 0.072 Uiso 1 1 calc R . . . .
C43 C 0.2930(4) 0.4559(3) 0.8536(2) 0.080(2) Uani 1 1 d . U . . .
H43 H 0.2815 0.4388 0.8363 0.096 Uiso 1 1 calc R . . . .
C44 C 0.3018(4) 0.5143(4) 0.8562(2) 0.095(3) Uani 1 1 d . U . . .
H44 H 0.2919 0.5376 0.8405 0.114 Uiso 1 1 calc R . . . .
C45 C 0.3226(4) 0.5383(3) 0.8786(2) 0.077(2) Uani 1 1 d . U . . .
C46 C 0.3357(4) 0.5066(3) 0.90226(19) 0.078(2) Uani 1 1 d . U . . .
H46 H 0.3520 0.5240 0.9185 0.093 Uiso 1 1 calc R . . . .
C47 C 0.3250(3) 0.4493(3) 0.90207(16) 0.0673(18) Uani 1 1 d . U . . .
H47 H 0.3331 0.4269 0.9183 0.081 Uiso 1 1 calc R . . . .
C48 C 0.3581(6) 0.6230(4) 0.9011(3) 0.130(4) Uani 1 1 d D U . . .
H48A H 0.3982 0.6115 0.8996 0.156 Uiso 1 1 calc R . . . .
H48B H 0.3437 0.6094 0.9196 0.156 Uiso 1 1 calc R . . . .
C49 C 0.3551(6) 0.6871(4) 0.9006(3) 0.155(5) Uani 1 1 d D U . . .
H49A H 0.3163 0.7001 0.8962 0.185 Uiso 1 1 calc R . . . .
H49B H 0.3666 0.7031 0.9192 0.185 Uiso 1 1 calc R . . . .
C50 C 0.3957(7) 0.7038(6) 0.8776(4) 0.208(7) Uani 1 1 d D U . . .
H50A H 0.3877 0.6822 0.8600 0.249 Uiso 1 1 calc R . . . .
H50B H 0.4349 0.6956 0.8836 0.249 Uiso 1 1 calc R . . . .
C51 C 0.3882(7) 0.7687(6) 0.8720(4) 0.241(8) Uani 1 1 d D U . . .
H51A H 0.3479 0.7793 0.8735 0.290 Uiso 1 1 calc R . . . .
H51B H 0.4099 0.7907 0.8862 0.290 Uiso 1 1 calc R . . . .
C52 C 0.4109(6) 0.7806(7) 0.8413(4) 0.257(9) Uani 1 1 d D U . . .
H52A H 0.4519 0.7729 0.8400 0.309 Uiso 1 1 calc R . . . .
H52B H 0.3909 0.7572 0.8270 0.309 Uiso 1 1 calc R . . . .
C53 C 0.3983(9) 0.8439(7) 0.8368(6) 0.313(13) Uani 1 1 d D U . . .
H53A H 0.4304 0.8618 0.8272 0.470 Uiso 1 1 calc GR . . . .
H53B H 0.3922 0.8620 0.8553 0.470 Uiso 1 1 calc GR . . . .
H53C H 0.3643 0.8481 0.8251 0.470 Uiso 1 1 calc GR . . . .
C54 C 0.2401(3) 0.2593(3) 0.65050(11) 0.0510(14) Uani 1 1 d . U . . .
C55 C 0.1814(3) 0.2716(3) 0.65433(12) 0.0536(15) Uani 1 1 d . U . . .
H55 H 0.1633 0.2646 0.6721 0.064 Uiso 1 1 calc R . . . .
C56 C 0.1508(3) 0.2942(3) 0.63117(13) 0.0550(14) Uani 1 1 d . U . . .
C57 C 0.1840(3) 0.3068(3) 0.60625(13) 0.0581(15) Uani 1 1 d . U . . .
H57 H 0.1662 0.3234 0.5902 0.070 Uiso 1 1 calc R . . . .
C58 C 0.2409(3) 0.2955(3) 0.60526(12) 0.0524(14) Uani 1 1 d . U . . .
C59 C 0.2722(3) 0.2316(3) 0.67387(11) 0.0497(14) Uani 1 1 d . U . . .
C60 C 0.3329(3) 0.2268(3) 0.67150(13) 0.0570(16) Uani 1 1 d . U . . .
H60 H 0.3523 0.2407 0.6553 0.068 Uiso 1 1 calc R . . . .
C61 C 0.3616(3) 0.2014(3) 0.69359(12) 0.0596(17) Uani 1 1 d . U . . .
H61 H 0.4017 0.2023 0.6934 0.071 Uiso 1 1 calc R . . . .
C62 C 0.2803(3) 0.1802(3) 0.71656(14) 0.0573(15) Uani 1 1 d . U . . .
H62 H 0.2619 0.1631 0.7323 0.069 Uiso 1 1 calc R . . . .
C63 C 0.2463(3) 0.2078(3) 0.69720(12) 0.0541(15) Uani 1 1 d . U . . .
H63 H 0.2066 0.2104 0.6999 0.065 Uiso 1 1 calc R . . . .
C64 C 0.27620(17) 0.3077(2) 0.57866(8) 0.0604(16) Uani 1 1 d . U . . .
C65 C 0.25002(14) 0.3307(3) 0.55486(9) 0.100(3) Uani 1 1 d G U . . .
H65 H 0.2101 0.3344 0.5544 0.120 Uiso 1 1 calc R . . . .
C66 C 0.28227(17) 0.3484(3) 0.53180(8) 0.085(3) Uani 1 1 d G U . . .
H66 H 0.2644 0.3642 0.5155 0.102 Uiso 1 1 calc R . . . .
N9 N 0.34069(17) 0.3431(2) 0.53255(7) 0.0762(17) Uani 1 1 d G U . . .
C67 C 0.36687(14) 0.3200(2) 0.55634(8) 0.0623(17) Uani 1 1 d G U . . .
H67 H 0.4068 0.3164 0.5569 0.075 Uiso 1 1 calc R . . . .
C68 C 0.33463(17) 0.3023(2) 0.57940(7) 0.0636(17) Uani 1 1 d G U . . .
H68 H 0.3525 0.2866 0.5957 0.076 Uiso 1 1 calc R . . . .
C69 C 0.0899(3) 0.3052(3) 0.63269(15) 0.0628(16) Uani 1 1 d . U . . .
C70 C 0.0687(3) 0.3225(3) 0.65828(17) 0.0682(18) Uani 1 1 d . U . . .
H70 H 0.0921 0.3263 0.6746 0.082 Uiso 1 1 calc R . . . .
C71 C 0.0074(4) 0.3352(3) 0.6593(2) 0.082(2) Uani 1 1 d . U . . .
H71 H -0.0100 0.3489 0.6762 0.099 Uiso 1 1 calc R . . . .
C72 C -0.0236(4) 0.3260(3) 0.6346(2) 0.076(2) Uani 1 1 d . U . . .
C73 C 0.0007(3) 0.3046(3) 0.61033(18) 0.075(2) Uani 1 1 d . U . . .
H73 H -0.0225 0.2951 0.5945 0.090 Uiso 1 1 calc R . . . .
C74 C 0.0561(3) 0.2970(3) 0.60862(16) 0.0624(16) Uani 1 1 d . U . . .
H74 H 0.0727 0.2860 0.5911 0.075 Uiso 1 1 calc R . . . .
C75 C -0.1089(4) 0.3491(5) 0.6606(3) 0.115(3) Uani 1 1 d D U . . .
H75A H -0.0903 0.3844 0.6669 0.138 Uiso 1 1 calc R . . . .
H75B H -0.1033 0.3203 0.6756 0.138 Uiso 1 1 calc R . . . .
C76 C -0.1706(5) 0.3596(6) 0.6568(3) 0.135(4) Uani 1 1 d D U . . .
H76A H -0.1902 0.3228 0.6549 0.162 Uiso 1 1 calc R . . . .
H76B H -0.1854 0.3784 0.6740 0.162 Uiso 1 1 calc R . . . .
C77 C -0.1830(5) 0.3925(6) 0.6333(3) 0.132(4) Uani 1 1 d D U . . .
H77A H -0.1661 0.3763 0.6158 0.158 Uiso 1 1 calc R . . . .
H77B H -0.1689 0.4315 0.6358 0.158 Uiso 1 1 calc R . . . .
C78 C -0.2508(6) 0.3916(7) 0.6316(4) 0.184(6) Uani 1 1 d D U . . .
H78A H -0.2655 0.3527 0.6337 0.221 Uiso 1 1 calc R . . . .
H78B H -0.2676 0.4157 0.6466 0.221 Uiso 1 1 calc R . . . .
C79 C -0.2640(7) 0.4154(6) 0.6014(3) 0.175(6) Uani 1 1 d D U . . .
H79A H -0.2547 0.4560 0.6032 0.210 Uiso 1 1 calc R . . . .
H79B H -0.2336 0.3992 0.5895 0.210 Uiso 1 1 calc R . . . .
C80 C -0.3139(7) 0.4153(8) 0.5820(4) 0.257(11) Uani 1 1 d D U . . .
H80A H -0.3123 0.4485 0.5696 0.386 Uiso 1 1 calc GR . . . .
H80B H -0.3486 0.4164 0.5934 0.386 Uiso 1 1 calc GR . . . .
H80C H -0.3135 0.3810 0.5704 0.386 Uiso 1 1 calc GR . . . .
C81 C 0.5167(3) 0.5448(3) 0.64796(12) 0.0556(15) Uani 1 1 d . U . . .
C82 C 0.5746(3) 0.5559(3) 0.64882(11) 0.0547(15) Uani 1 1 d . U . . .
H82 H 0.5919 0.5710 0.6654 0.066 Uiso 1 1 calc R . . . .
C83 C 0.6073(3) 0.5436(3) 0.62375(13) 0.0570(15) Uani 1 1 d . U . . .
C84 C 0.5803(3) 0.5232(3) 0.60075(11) 0.0520(14) Uani 1 1 d . U . . .
H84 H 0.6009 0.5158 0.5838 0.062 Uiso 1 1 calc R . . . .
C85 C 0.5226(3) 0.5129(3) 0.60157(11) 0.0538(14) Uani 1 1 d . U . . .
C86 C 0.4799(3) 0.5596(3) 0.67280(12) 0.0626(17) Uani 1 1 d . U . . .
C87 C 0.4234(3) 0.5562(3) 0.67179(13) 0.0647(18) Uani 1 1 d . U . . .
H87 H 0.4053 0.5423 0.6551 0.078 Uiso 1 1 calc R . . . .
C88 C 0.3917(3) 0.5727(3) 0.69464(13) 0.0688(19) Uani 1 1 d . U . . .
H88 H 0.3519 0.5681 0.6931 0.083 Uiso 1 1 calc R . . . .
C89 C 0.4676(4) 0.5949(4) 0.72037(13) 0.088(3) Uani 1 1 d . U . . .
H89 H 0.4839 0.6036 0.7383 0.105 Uiso 1 1 calc R . . . .
C90 C 0.5030(4) 0.5837(5) 0.69712(15) 0.090(3) Uani 1 1 d . U . . .
H90 H 0.5422 0.5924 0.6980 0.108 Uiso 1 1 calc R . . . .
C91 C 0.4911(3) 0.4879(3) 0.57768(12) 0.0545(14) Uani 1 1 d . U . . .
C92 C 0.5181(3) 0.4651(3) 0.55292(12) 0.0542(16) Uani 1 1 d . U . . .
H92 H 0.5580 0.4671 0.5513 0.065 Uiso 1 1 calc R . . . .
C93 C 0.4885(3) 0.4414(3) 0.53222(12) 0.0558(16) Uani 1 1 d . U . . .
H93 H 0.5076 0.4271 0.5160 0.067 Uiso 1 1 calc R . . . .
C94 C 0.4049(3) 0.4541(3) 0.55418(14) 0.0616(17) Uani 1 1 d . U . . .
H94 H 0.3651 0.4487 0.5546 0.074 Uiso 1 1 calc R . . . .
C95 C 0.4313(3) 0.4829(3) 0.57853(14) 0.0622(17) Uani 1 1 d . U . . .
H95 H 0.4097 0.4973 0.5939 0.075 Uiso 1 1 calc R . . . .
C97 C 0.7027(3) 0.5421(3) 0.64864(15) 0.0609(16) Uani 1 1 d . U . . .
H97 H 0.6846 0.5275 0.6651 0.073 Uiso 1 1 calc R . . . .
C98 C 0.7584(3) 0.5514(4) 0.65015(18) 0.076(2) Uani 1 1 d . U . . .
H98 H 0.7792 0.5434 0.6669 0.091 Uiso 1 1 calc R . . . .
C99 C 0.7859(4) 0.5747(4) 0.62429(18) 0.076(2) Uani 1 1 d . U . . .
C100 C 0.7558(3) 0.5810(3) 0.60126(16) 0.0648(17) Uani 1 1 d . U . . .
H100 H 0.7745 0.5912 0.5841 0.078 Uiso 1 1 calc R . . . .
C101 C 0.6979(3) 0.5736(3) 0.60060(14) 0.0638(17) Uani 1 1 d . U . . .
H101 H 0.6773 0.5828 0.5839 0.077 Uiso 1 1 calc R . . . .
C102 C 0.8750(3) 0.6069(5) 0.6071(3) 0.123(4) Uani 1 1 d D U . . .
H10A H 0.8554 0.6414 0.6003 0.147 Uiso 1 1 calc R . . . .
H10B H 0.8805 0.5813 0.5906 0.147 Uiso 1 1 calc R . . . .
C103 C 0.9333(4) 0.6227(6) 0.6204(3) 0.190(6) Uani 1 1 d D U . . .
H10C H 0.9318 0.6616 0.6281 0.228 Uiso 1 1 calc R . . . .
H10D H 0.9421 0.5966 0.6363 0.228 Uiso 1 1 calc R . . . .
C104 C 0.9791(5) 0.6186(9) 0.5976(3) 0.254(8) Uani 1 1 d D U . . .
H10E H 0.9818 0.5797 0.5901 0.305 Uiso 1 1 calc R . . . .
H10F H 0.9709 0.6446 0.5817 0.305 Uiso 1 1 calc R . . . .
C105 C 1.0336(5) 0.6354(7) 0.6126(4) 0.261(9) Uani 1 1 d D U . . .
H10G H 1.0458 0.6056 0.6260 0.313 Uiso 1 1 calc R . . . .
H10H H 1.0287 0.6711 0.6232 0.313 Uiso 1 1 calc R . . . .
C106 C 1.0776(8) 0.6428(9) 0.5882(5) 0.323(12) Uani 1 1 d D U . . .
H10I H 1.0577 0.6538 0.5705 0.388 Uiso 1 1 calc R . . . .
H10J H 1.1039 0.6738 0.5932 0.388 Uiso 1 1 calc R . . . .
C107 C 1.1116(12) 0.5889(9) 0.5826(7) 0.44(2) Uani 1 1 d D U . . .
H10K H 1.1431 0.5974 0.5698 0.664 Uiso 1 1 calc GR . . . .
H10L H 1.0871 0.5605 0.5739 0.664 Uiso 1 1 calc GR . . . .
H10M H 1.1264 0.5744 0.6007 0.664 Uiso 1 1 calc GR . . . .
C108 C 0.4771(4) 0.2192(4) 0.73325(17) 0.086(3) Uani 1 1 d . U . . .
C111 C 0.2861(12) 0.0332(12) 0.7355(3) 0.101(6) Uani 0.603(9) 1 d D U . A 1
C110 C 0.2540(13) 0.5521(17) 0.7434(11) 0.194(3) Uiso 0.379(6) 1 d D U . C 2
C113 C 0.2892(12) 0.4795(9) 0.5083(6) 0.188(6) Uani 0.564(8) 1 d D U . B 1
C114 C 0.2987(8) 0.4915(8) 0.5004(6) 0.188(6) Uani 0.436(8) 1 d D U . B 2
C109 C 0.2642(12) 0.5413(12) 0.7510(7) 0.194(3) Uiso 0.621(6) 1 d D U . C 1
C112 C 0.2819(16) 0.0319(18) 0.7463(4) 0.126(10) Uani 0.397(9) 1 d D U . A 2
S2A S 0.2342(6) -0.0096(6) 0.7636(4) 0.235(9) Uani 0.397(9) 1 d . U . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 2.166(5) . ?
Co1 N3 2.173(5) 3_544 ?
Co1 N5 2.129(5) . ?
Co1 N8 2.159(5) . ?
Co1 N13 2.100(6) . ?
Co1 N14 2.082(6) . ?
Co2 N12 2.209(5) . ?
Co2 N12 2.209(5) 7_556 ?
Co2 N16 2.093(7) 7_556 ?
Co2 N16 2.093(7) . ?
Co2 N9 2.170(7) 7_556 ?
Co2 N9 2.170(3) . ?
Co3 N6 2.163(5) 5_556 ?
Co3 N6 2.163(5) 3_554 ?
Co3 N11 2.182(5) 8_666 ?
Co3 N11 2.182(5) . ?
Co3 N15 2.073(7) . ?
Co3 N15 2.073(7) 8_666 ?
S1 C108 1.629(9) . ?
S2 C111 1.69(2) . ?
S6 C113 1.672(11) . ?
S7 C114 1.634(14) . ?
S4 C109 1.635(11) . ?
S5 C110 1.697(11) . ?
O1 C19 1.374(11) . ?
O1 C21 1.530(15) . ?
O2 C45 1.402(10) . ?
O2 C48 1.385(12) . ?
O3 C72 1.415(10) . ?
O3 C75 1.437(12) . ?
O4 C99 1.359(10) . ?
O4 C102 1.412(11) . ?
C42 C29 1.523(9) . ?
C42 C43 1.370(10) . ?
C42 C47 1.377(10) . ?
N1 C1 1.375(7) . ?
N1 C5 1.327(7) . ?
N2 C8 1.387(7) . ?
N2 C9 1.277(8) . ?
N3 Co1 2.173(5) 4 ?
N3 C13 1.323(9) . ?
N3 C14 1.347(7) . ?
N4 C27 1.347(8) . ?
N4 C31 1.342(8) . ?
N5 C34 1.374(7) . ?
N5 C35 1.296(9) . ?
N6 Co3 2.163(5) 4_455 ?
N6 C39 1.332(9) . ?
N6 C40 1.370(8) . ?
N7 C54 1.356(7) . ?
N7 C58 1.306(8) . ?
N8 C61 1.355(8) . ?
N8 C62 1.311(9) . ?
N10 C81 1.325(8) . ?
N10 C85 1.373(7) . ?
N11 C88 1.276(9) . ?
N11 C89 1.361(11) . ?
N12 C93 1.372(8) . ?
N12 C94 1.214(8) . ?
N13 C108 1.243(10) . ?
N14 C111 1.141(19) . ?
N14 C112 1.15(3) . ?
N15 C110 1.231(9) . ?
N15 C109 1.197(9) . ?
N16 C113 1.210(11) . ?
N16 C114 1.176(13) . ?
C96 C83 1.484(10) . ?
C96 C97 1.386(9) . ?
C96 C101 1.422(10) . ?
C1 C2 1.329(9) . ?
C1 C6 1.491(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.422(9) . ?
C02D H02D 0.9500 . ?
C02D C16 1.514(11) . ?
C02D C20 1.351(12) . ?
C3 C4 1.343(9) . ?
C3 C16 1.486(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(9) . ?
C5 C11 1.539(8) . ?
C6 C7 1.358(9) . ?
C6 C10 1.432(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.410(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.392(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.326(9) . ?
C11 C15 1.385(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.429(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.435(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.334(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(13) . ?
C19 C20 1.409(13) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.581(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.537(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.524(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.550(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.496(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.380(9) . ?
C27 C32 1.492(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(8) . ?
C29 C30 1.405(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(9) . ?
C31 C37 1.455(8) . ?
C32 C33 1.364(9) . ?
C32 C36 1.392(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.332(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.385(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.433(8) . ?
C37 C41 1.417(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.356(9) . ?
C41 H41 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.405(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.291(12) . ?
C45 C46 1.378(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(10) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.518(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.502(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.569(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.567(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.543(11) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.432(9) . ?
C54 C59 1.488(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.411(9) . ?
C56 C57 1.441(9) . ?
C56 C69 1.469(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.375(10) . ?
C58 C64 1.531(7) . ?
C59 C60 1.447(9) . ?
C59 C63 1.376(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.379(9) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.380(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 C68 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 N9 1.3900 . ?
N9 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C69 C70 1.366(10) . ?
C69 C74 1.399(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.485(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.391(12) . ?
C72 C73 1.374(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.327(10) . ?
C74 H74 0.9500 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.492(13) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.383(14) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.608(15) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.556(16) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.492(15) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.397(10) . ?
C81 C86 1.498(8) . ?
C82 H82 0.9500 . ?
C82 C83 1.439(8) . ?
C83 C84 1.346(9) . ?
C84 H84 0.9500 . ?
C84 C85 1.389(9) . ?
C85 C91 1.472(8) . ?
C86 C87 1.343(10) . ?
C86 C90 1.389(11) . ?
C87 H87 0.9500 . ?
C87 C88 1.367(9) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.403(9) . ?
C90 H90 0.9500 . ?
C91 C92 1.432(8) . ?
C91 C95 1.422(9) . ?
C92 H92 0.9500 . ?
C92 C93 1.324(9) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C94 C95 1.471(10) . ?
C95 H95 0.9500 . ?
C97 H97 0.9500 . ?
C97 C98 1.340(11) . ?
C98 H98 0.9500 . ?
C98 C99 1.485(12) . ?
C99 C100 1.305(11) . ?
C100 H100 0.9500 . ?
C100 C101 1.382(10) . ?
C101 H101 0.9500 . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C103 1.563(9) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C103 C104 1.528(11) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C104 C105 1.522(11) . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
C105 C106 1.558(11) . ?
C106 H10I 0.9900 . ?
C106 H10J 0.9900 . ?
C106 C107 1.532(12) . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C107 H10M 0.9800 . ?
C112 S2A 1.70(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N3 88.26(18) . 3_544 ?
N5 Co1 N2 91.58(19) . . ?
N5 Co1 N3 175.7(2) . 3_544 ?
N5 Co1 N8 89.46(18) . . ?
N8 Co1 N2 178.9(2) . . ?
N8 Co1 N3 90.7(2) . 3_544 ?
N13 Co1 N2 89.95(19) . . ?
N13 Co1 N3 87.1(2) . 3_544 ?
N13 Co1 N5 88.6(2) . . ?
N13 Co1 N8 89.6(2) . . ?
N14 Co1 N2 90.9(2) . . ?
N14 Co1 N3 91.6(2) . 3_544 ?
N14 Co1 N5 92.7(2) . . ?
N14 Co1 N8 89.6(2) . . ?
N14 Co1 N13 178.5(2) . . ?
N12 Co2 N12 91.6(3) 7_556 . ?
N16 Co2 N12 91.0(2) . 7_556 ?
N16 Co2 N12 91.0(2) 7_556 . ?
N16 Co2 N12 89.9(2) . . ?
N16 Co2 N12 89.9(2) 7_556 7_556 ?
N16 Co2 N16 178.7(4) . 7_556 ?
N16 Co2 N9 88.5(4) . 7_556 ?
N16 Co2 N9 90.6(2) . . ?
N16 Co2 N9 88.5(2) 7_556 . ?
N16 Co2 N9 90.6(4) 7_556 7_556 ?
N9 Co2 N12 178.1(4) 7_556 . ?
N9 Co2 N12 178.1(2) . 7_556 ?
N9 Co2 N12 89.4(3) 7_556 7_556 ?
N9 Co2 N12 89.42(18) . . ?
N9 Co2 N9 89.6(4) . 7_556 ?
N6 Co3 N6 88.9(3) 5_556 3_554 ?
N6 Co3 N11 179.3(3) 5_556 . ?
N6 Co3 N11 91.64(19) 5_556 8_666 ?
N6 Co3 N11 91.64(19) 3_554 . ?
N6 Co3 N11 179.3(3) 3_554 8_666 ?
N11 Co3 N11 87.8(3) . 8_666 ?
N15 Co3 N6 89.4(3) . 3_554 ?
N15 Co3 N6 89.4(3) 8_666 5_556 ?
N15 Co3 N6 88.7(3) 8_666 3_554 ?
N15 Co3 N6 88.7(3) . 5_556 ?
N15 Co3 N11 90.8(3) . . ?
N15 Co3 N11 90.8(3) 8_666 8_666 ?
N15 Co3 N11 91.1(3) . 8_666 ?
N15 Co3 N11 91.1(3) 8_666 . ?
N15 Co3 N15 177.2(4) . 8_666 ?
C19 O1 C21 115.6(9) . . ?
C48 O2 C45 120.5(7) . . ?
C72 O3 C75 116.3(7) . . ?
C99 O4 C102 118.8(7) . . ?
C43 C42 C29 119.0(6) . . ?
C47 C42 C29 118.6(6) . . ?
C47 C42 C43 122.0(7) . . ?
C5 N1 C1 116.8(5) . . ?
C8 N2 Co1 119.6(4) . . ?
C9 N2 Co1 122.8(4) . . ?
C9 N2 C8 117.4(5) . . ?
C13 N3 Co1 118.6(4) . 4 ?
C13 N3 C14 119.9(6) . . ?
C14 N3 Co1 120.4(4) . 4 ?
C31 N4 C27 117.4(6) . . ?
C34 N5 Co1 128.0(4) . . ?
C35 N5 Co1 120.2(4) . . ?
C35 N5 C34 111.4(6) . . ?
C39 N6 Co3 120.5(4) . 4_455 ?
C39 N6 C40 117.5(5) . . ?
C40 N6 Co3 122.0(4) . 4_455 ?
C58 N7 C54 118.8(6) . . ?
C61 N8 Co1 121.9(5) . . ?
C62 N8 Co1 121.9(4) . . ?
C62 N8 C61 116.2(6) . . ?
C81 N10 C85 117.8(5) . . ?
C88 N11 Co3 126.6(5) . . ?
C88 N11 C89 115.4(6) . . ?
C89 N11 Co3 117.3(5) . . ?
C93 N12 Co2 117.7(4) . . ?
C94 N12 Co2 120.8(5) . . ?
C94 N12 C93 121.1(6) . . ?
C108 N13 Co1 150.5(5) . . ?
C111 N14 Co1 158.6(8) . . ?
C112 N14 Co1 175.2(11) . . ?
C110 N15 Co3 165.4(16) . . ?
C109 N15 Co3 169.2(14) . . ?
C113 N16 Co2 152.3(15) . . ?
C114 N16 Co2 163.4(14) . . ?
C97 C96 C83 124.8(6) . . ?
C97 C96 C101 115.9(7) . . ?
C101 C96 C83 119.3(6) . . ?
N1 C1 C6 112.2(5) . . ?
C2 C1 N1 122.2(6) . . ?
C2 C1 C6 125.6(6) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C16 C02D H02D 120.3 . . ?
C20 C02D H02D 120.3 . . ?
C20 C02D C16 119.4(8) . . ?
C2 C3 C16 121.6(6) . . ?
C4 C3 C2 118.0(7) . . ?
C4 C3 C16 120.3(6) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(6) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 123.8(6) . . ?
N1 C5 C11 117.5(6) . . ?
C4 C5 C11 118.8(5) . . ?
C7 C6 C1 122.0(5) . . ?
C7 C6 C10 118.6(6) . . ?
C10 C6 C1 119.3(6) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(6) . . ?
C8 C7 H7 120.2 . . ?
N2 C8 C7 121.3(6) . . ?
N2 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
N2 C9 H9 117.0 . . ?
N2 C9 C10 126.1(6) . . ?
C10 C9 H9 117.0 . . ?
C6 C10 H10 121.6 . . ?
C9 C10 C6 116.8(6) . . ?
C9 C10 H10 121.6 . . ?
C12 C11 C5 122.7(7) . . ?
C12 C11 C15 119.1(6) . . ?
C15 C11 C5 118.2(5) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(7) . . ?
C13 C12 H12 120.3 . . ?
N3 C13 C12 122.0(6) . . ?
N3 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
N3 C14 H14 120.5 . . ?
N3 C14 C15 119.0(6) . . ?
C15 C14 H14 120.5 . . ?
C11 C15 C14 120.1(6) . . ?
C11 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C3 C16 C02D 119.8(7) . . ?
C17 C16 C02D 117.0(7) . . ?
C17 C16 C3 123.2(7) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(9) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(9) . . ?
C19 C18 H18 119.5 . . ?
O1 C19 C18 124.3(10) . . ?
O1 C19 C20 113.4(10) . . ?
C18 C19 C20 121.2(9) . . ?
C02D C20 C19 119.2(9) . . ?
C02D C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
O1 C21 H21A 110.9 . . ?
O1 C21 H21B 110.9 . . ?
O1 C21 C22 104.5(10) . . ?
H21A C21 H21B 108.9 . . ?
C22 C21 H21A 110.9 . . ?
C22 C21 H21B 110.9 . . ?
C21 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 C21 108.3(10) . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
C22 C23 H23A 111.3 . . ?
C22 C23 H23B 111.3 . . ?
H23A C23 H23B 109.2 . . ?
C24 C23 C22 102.2(9) . . ?
C24 C23 H23A 111.3 . . ?
C24 C23 H23B 111.3 . . ?
C23 C24 H24A 110.4 . . ?
C23 C24 H24B 110.4 . . ?
C23 C24 C25 106.4(10) . . ?
H24A C24 H24B 108.6 . . ?
C25 C24 H24A 110.4 . . ?
C25 C24 H24B 110.4 . . ?
C24 C25 H25A 107.6 . . ?
C24 C25 H25B 107.6 . . ?
H25A C25 H25B 107.1 . . ?
C26 C25 C24 118.8(14) . . ?
C26 C25 H25A 107.6 . . ?
C26 C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 C28 122.8(6) . . ?
N4 C27 C32 114.8(6) . . ?
C28 C27 C32 122.2(5) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(5) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C42 122.2(6) . . ?
C28 C29 C30 115.6(6) . . ?
C30 C29 C42 122.2(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(6) . . ?
C31 C30 H30 119.6 . . ?
N4 C31 C30 122.2(5) . . ?
N4 C31 C37 115.6(6) . . ?
C30 C31 C37 122.2(5) . . ?
C33 C32 C27 123.6(5) . . ?
C33 C32 C36 114.5(6) . . ?
C36 C32 C27 121.9(6) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(6) . . ?
C34 C33 H33 119.7 . . ?
N5 C34 H34 116.6 . . ?
C33 C34 N5 126.8(6) . . ?
C33 C34 H34 116.6 . . ?
N5 C35 H35 116.9 . . ?
N5 C35 C36 126.2(7) . . ?
C36 C35 H35 116.9 . . ?
C32 C36 H36 120.0 . . ?
C35 C36 C32 120.0(7) . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C31 121.5(6) . . ?
C41 C37 C31 124.4(5) . . ?
C41 C37 C38 114.1(5) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(6) . . ?
C39 C38 H38 120.0 . . ?
N6 C39 C38 123.8(5) . . ?
N6 C39 H39 118.1 . . ?
C38 C39 H39 118.1 . . ?
N6 C40 H40 118.9 . . ?
C41 C40 N6 122.2(6) . . ?
C41 C40 H40 118.9 . . ?
C37 C41 H41 118.9 . . ?
C40 C41 C37 122.2(6) . . ?
C40 C41 H41 118.9 . . ?
C42 C43 H43 122.4 . . ?
C42 C43 C44 115.2(8) . . ?
C44 C43 H43 122.4 . . ?
C43 C44 H44 118.0 . . ?
C45 C44 C43 124.0(9) . . ?
C45 C44 H44 118.0 . . ?
C44 C45 O2 119.7(8) . . ?
C44 C45 C46 120.3(8) . . ?
C46 C45 O2 119.9(8) . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.2(8) . . ?
C47 C46 H46 120.4 . . ?
C42 C47 C46 118.9(7) . . ?
C42 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
O2 C48 H48A 108.7 . . ?
O2 C48 H48B 108.7 . . ?
O2 C48 C49 114.0(10) . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C48 C49 H49A 111.0 . . ?
C48 C49 H49B 111.0 . . ?
H49A C49 H49B 109.0 . . ?
C50 C49 C48 104.0(11) . . ?
C50 C49 H49A 111.0 . . ?
C50 C49 H49B 111.0 . . ?
C49 C50 H50A 110.1 . . ?
C49 C50 H50B 110.1 . . ?
C49 C50 C51 107.8(12) . . ?
H50A C50 H50B 108.5 . . ?
C51 C50 H50A 110.1 . . ?
C51 C50 H50B 110.1 . . ?
C50 C51 H51A 110.3 . . ?
C50 C51 H51B 110.3 . . ?
H51A C51 H51B 108.6 . . ?
C52 C51 C50 106.9(13) . . ?
C52 C51 H51A 110.3 . . ?
C52 C51 H51B 110.3 . . ?
C51 C52 H52A 111.1 . . ?
C51 C52 H52B 111.1 . . ?
H52A C52 H52B 109.0 . . ?
C53 C52 C51 103.5(13) . . ?
C53 C52 H52A 111.1 . . ?
C53 C52 H52B 111.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N7 C54 C55 122.7(6) . . ?
N7 C54 C59 117.8(6) . . ?
C55 C54 C59 119.5(5) . . ?
C54 C55 H55 120.7 . . ?
C56 C55 C54 118.5(6) . . ?
C56 C55 H55 120.7 . . ?
C55 C56 C57 115.2(6) . . ?
C55 C56 C69 122.2(6) . . ?
C57 C56 C69 122.6(6) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 C56 121.4(6) . . ?
C58 C57 H57 119.3 . . ?
N7 C58 C57 123.2(6) . . ?
N7 C58 C64 115.1(6) . . ?
C57 C58 C64 121.8(5) . . ?
C60 C59 C54 119.1(5) . . ?
C63 C59 C54 122.7(6) . . ?
C63 C59 C60 118.1(6) . . ?
C59 C60 H60 121.1 . . ?
C61 C60 C59 117.8(6) . . ?
C61 C60 H60 121.1 . . ?
N8 C61 C60 123.2(6) . . ?
N8 C61 H61 118.4 . . ?
C60 C61 H61 118.4 . . ?
N8 C62 H62 116.5 . . ?
N8 C62 C63 126.9(6) . . ?
C63 C62 H62 116.5 . . ?
C59 C63 H63 121.3 . . ?
C62 C63 C59 117.4(6) . . ?
C62 C63 H63 121.3 . . ?
C65 C64 C58 119.1(4) . . ?
C65 C64 C68 120.0 . . ?
C68 C64 C58 120.4(3) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 N9 120.0 . . ?
N9 C66 H66 120.0 . . ?
C66 N9 Co2 116.8(2) . . ?
C67 N9 Co2 121.9(2) . . ?
C67 N9 C66 120.0 . . ?
N9 C67 H67 120.0 . . ?
N9 C67 C68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C64 C68 H68 120.0 . . ?
C67 C68 C64 120.0 . . ?
C67 C68 H68 120.0 . . ?
C70 C69 C56 117.1(6) . . ?
C70 C69 C74 122.9(7) . . ?
C74 C69 C56 119.9(7) . . ?
C69 C70 H70 121.7 . . ?
C69 C70 C71 116.7(8) . . ?
C71 C70 H70 121.7 . . ?
C70 C71 H71 121.4 . . ?
C72 C71 C70 117.2(8) . . ?
C72 C71 H71 121.4 . . ?
C71 C72 O3 121.1(8) . . ?
C73 C72 O3 116.2(8) . . ?
C73 C72 C71 122.0(8) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 120.9(8) . . ?
C74 C73 H73 119.5 . . ?
C69 C74 H74 120.1 . . ?
C73 C74 C69 119.9(8) . . ?
C73 C74 H74 120.1 . . ?
O3 C75 H75A 109.3 . . ?
O3 C75 H75B 109.3 . . ?
O3 C75 C76 111.5(10) . . ?
H75A C75 H75B 108.0 . . ?
C76 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
C75 C76 H76A 108.9 . . ?
C75 C76 H76B 108.9 . . ?
H76A C76 H76B 107.7 . . ?
C77 C76 C75 113.4(11) . . ?
C77 C76 H76A 108.9 . . ?
C77 C76 H76B 108.9 . . ?
C76 C77 H77A 110.9 . . ?
C76 C77 H77B 110.9 . . ?
C76 C77 C78 104.2(11) . . ?
H77A C77 H77B 108.9 . . ?
C78 C77 H77A 110.9 . . ?
C78 C77 H77B 110.9 . . ?
C77 C78 H78A 111.0 . . ?
C77 C78 H78B 111.0 . . ?
H78A C78 H78B 109.0 . . ?
C79 C78 C77 103.9(12) . . ?
C79 C78 H78A 111.0 . . ?
C79 C78 H78B 111.0 . . ?
C78 C79 H79A 103.3 . . ?
C78 C79 H79B 103.3 . . ?
H79A C79 H79B 105.2 . . ?
C80 C79 C78 135.6(16) . . ?
C80 C79 H79A 103.3 . . ?
C80 C79 H79B 103.3 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N10 C81 C82 123.4(5) . . ?
N10 C81 C86 116.1(6) . . ?
C82 C81 C86 120.3(6) . . ?
C81 C82 H82 121.1 . . ?
C81 C82 C83 117.8(6) . . ?
C83 C82 H82 121.1 . . ?
C82 C83 C96 118.4(6) . . ?
C84 C83 C96 123.3(6) . . ?
C84 C83 C82 118.3(6) . . ?
C83 C84 H84 119.7 . . ?
C83 C84 C85 120.6(6) . . ?
C85 C84 H84 119.7 . . ?
N10 C85 C84 122.1(5) . . ?
N10 C85 C91 114.7(6) . . ?
C84 C85 C91 123.2(5) . . ?
C87 C86 C81 122.6(6) . . ?
C87 C86 C90 116.6(6) . . ?
C90 C86 C81 120.5(7) . . ?
C86 C87 H87 119.9 . . ?
C86 C87 C88 120.2(7) . . ?
C88 C87 H87 119.9 . . ?
N11 C88 C87 126.2(8) . . ?
N11 C88 H88 116.9 . . ?
C87 C88 H88 116.9 . . ?
N11 C89 H89 119.2 . . ?
N11 C89 C90 121.6(7) . . ?
C90 C89 H89 119.2 . . ?
C86 C90 C89 118.8(8) . . ?
C86 C90 H90 120.6 . . ?
C89 C90 H90 120.6 . . ?
C92 C91 C85 123.0(6) . . ?
C95 C91 C85 121.1(5) . . ?
C95 C91 C92 115.9(6) . . ?
C91 C92 H92 119.3 . . ?
C93 C92 C91 121.3(6) . . ?
C93 C92 H92 119.3 . . ?
N12 C93 H93 119.2 . . ?
C92 C93 N12 121.6(6) . . ?
C92 C93 H93 119.2 . . ?
N12 C94 H94 118.0 . . ?
N12 C94 C95 124.0(7) . . ?
C95 C94 H94 118.0 . . ?
C91 C95 C94 116.1(6) . . ?
C91 C95 H95 121.9 . . ?
C94 C95 H95 121.9 . . ?
C96 C97 H97 117.5 . . ?
C98 C97 C96 125.1(7) . . ?
C98 C97 H97 117.5 . . ?
C97 C98 H98 121.6 . . ?
C97 C98 C99 116.8(7) . . ?
C99 C98 H98 121.6 . . ?
O4 C99 C98 110.8(7) . . ?
C100 C99 O4 130.0(8) . . ?
C100 C99 C98 118.7(7) . . ?
C99 C100 H100 118.4 . . ?
C99 C100 C101 123.1(7) . . ?
C101 C100 H100 118.4 . . ?
C96 C101 H101 120.0 . . ?
C100 C101 C96 120.0(7) . . ?
C100 C101 H101 120.0 . . ?
O4 C102 H10A 110.1 . . ?
O4 C102 H10B 110.1 . . ?
O4 C102 C103 107.8(9) . . ?
H10A C102 H10B 108.5 . . ?
C103 C102 H10A 110.1 . . ?
C103 C102 H10B 110.1 . . ?
C102 C103 H10C 109.8 . . ?
C102 C103 H10D 109.8 . . ?
H10C C103 H10D 108.3 . . ?
C104 C103 C102 109.3(10) . . ?
C104 C103 H10C 109.8 . . ?
C104 C103 H10D 109.8 . . ?
C103 C104 H10E 110.7 . . ?
C103 C104 H10F 110.7 . . ?
H10E C104 H10F 108.8 . . ?
C105 C104 C103 105.3(11) . . ?
C105 C104 H10E 110.7 . . ?
C105 C104 H10F 110.7 . . ?
C104 C105 H10G 110.8 . . ?
C104 C105 H10H 110.8 . . ?
C104 C105 C106 104.9(14) . . ?
H10G C105 H10H 108.8 . . ?
C106 C105 H10G 110.8 . . ?
C106 C105 H10H 110.8 . . ?
C105 C106 H10I 109.1 . . ?
C105 C106 H10J 109.1 . . ?
H10I C106 H10J 107.8 . . ?
C107 C106 C105 112.4(16) . . ?
C107 C106 H10I 109.1 . . ?
C107 C106 H10J 109.1 . . ?
C106 C107 H10K 109.5 . . ?
C106 C107 H10L 109.5 . . ?
C106 C107 H10M 109.5 . . ?
H10K C107 H10L 109.5 . . ?
H10K C107 H10M 109.5 . . ?
H10L C107 H10M 109.5 . . ?
N13 C108 S1 171.2(9) . . ?
N14 C111 S2 174(3) . . ?
N15 C110 S5 174(6) . . ?
N16 C113 S6 171(3) . . ?
N16 C114 S7 131(2) . . ?
N15 C109 S4 148(2) . . ?
N14 C112 S2A 154.5(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N2 C8 C7 177.0(5) . . . . ?
Co1 N2 C9 C10 -172.5(6) . . . . ?
Co1 N3 C13 C12 -161.8(6) 4 . . . ?
Co1 N3 C14 C15 166.9(5) 4 . . . ?
Co1 N5 C34 C33 166.4(5) . . . . ?
Co1 N5 C35 C36 -168.2(7) . . . . ?
Co1 N8 C61 C60 170.4(5) . . . . ?
Co1 N8 C62 C63 -175.4(5) . . . . ?
Co2 N12 C93 C92 -173.2(5) . . . . ?
Co2 N12 C94 C95 174.7(5) . . . . ?
Co2 N16 C114 S7 -174(2) . . . . ?
Co2 N9 C67 C68 166.5(4) . . . . ?
Co3 N6 C39 C38 -175.0(6) 4_455 . . . ?
Co3 N6 C40 C41 175.9(6) 4_455 . . . ?
Co3 N11 C88 C87 164.1(6) . . . . ?
Co3 N11 C89 C90 -159.6(8) . . . . ?
Co3 N15 C109 S4 -1(17) . . . . ?
O1 C19 C20 C02D 176.2(9) . . . . ?
O1 C21 C22 C23 -68.2(13) . . . . ?
O2 C45 C46 C47 173.6(8) . . . . ?
O2 C48 C49 C50 -78.3(15) . . . . ?
O3 C72 C73 C74 -177.3(8) . . . . ?
O3 C75 C76 C77 -49.5(16) . . . . ?
O4 C99 C100 C101 179.4(8) . . . . ?
O4 C102 C103 C104 146.8(12) . . . . ?
C42 C29 C30 C31 177.1(6) . . . . ?
C42 C43 C44 C45 6.8(15) . . . . ?
N1 C1 C2 C3 0.5(10) . . . . ?
N1 C1 C6 C7 16.2(9) . . . . ?
N1 C1 C6 C10 -160.0(6) . . . . ?
N1 C5 C11 C12 170.5(7) . . . . ?
N1 C5 C11 C15 -8.3(9) . . . . ?
N2 C9 C10 C6 -5.4(11) . . . . ?
N3 C14 C15 C11 -5.0(10) . . . . ?
N4 C27 C28 C29 0.2(10) . . . . ?
N4 C27 C32 C33 -1.7(9) . . . . ?
N4 C27 C32 C36 178.4(7) . . . . ?
N4 C31 C37 C38 -170.5(6) . . . . ?
N4 C31 C37 C41 10.0(10) . . . . ?
N5 C35 C36 C32 -0.8(13) . . . . ?
N6 C40 C41 C37 -4.4(12) . . . . ?
N7 C54 C55 C56 6.4(10) . . . . ?
N7 C54 C59 C60 7.0(9) . . . . ?
N7 C54 C59 C63 -169.9(6) . . . . ?
N7 C58 C64 C65 179.5(5) . . . . ?
N7 C58 C64 C68 -8.3(7) . . . . ?
N8 C62 C63 C59 1.7(11) . . . . ?
N10 C81 C82 C83 -1.9(10) . . . . ?
N10 C81 C86 C87 -3.4(10) . . . . ?
N10 C81 C86 C90 -176.1(7) . . . . ?
N10 C85 C91 C92 -171.2(6) . . . . ?
N10 C85 C91 C95 6.2(9) . . . . ?
N11 C89 C90 C86 -13.5(15) . . . . ?
N12 C94 C95 C91 -2.7(11) . . . . ?
C96 C83 C84 C85 175.9(6) . . . . ?
C96 C97 C98 C99 0.6(12) . . . . ?
C1 N1 C5 C4 -4.1(9) . . . . ?
C1 N1 C5 C11 176.0(5) . . . . ?
C1 C2 C3 C4 -1.3(10) . . . . ?
C1 C2 C3 C16 178.2(7) . . . . ?
C1 C6 C7 C8 -174.9(6) . . . . ?
C1 C6 C10 C9 178.8(6) . . . . ?
C2 C1 C6 C7 -167.4(7) . . . . ?
C2 C1 C6 C10 16.4(10) . . . . ?
C2 C3 C4 C5 -0.4(10) . . . . ?
C2 C3 C16 C02D -145.9(7) . . . . ?
C2 C3 C16 C17 37.8(11) . . . . ?
C02D C16 C17 C18 6.9(12) . . . . ?
C3 C4 C5 N1 3.3(10) . . . . ?
C3 C4 C5 C11 -176.8(6) . . . . ?
C3 C16 C17 C18 -176.7(8) . . . . ?
C4 C3 C16 C02D 33.6(11) . . . . ?
C4 C3 C16 C17 -142.7(8) . . . . ?
C4 C5 C11 C12 -9.4(10) . . . . ?
C4 C5 C11 C15 171.8(6) . . . . ?
C5 N1 C1 C2 2.2(9) . . . . ?
C5 N1 C1 C6 178.7(5) . . . . ?
C5 C11 C12 C13 -179.1(7) . . . . ?
C5 C11 C15 C14 -175.7(6) . . . . ?
C6 C1 C2 C3 -175.6(6) . . . . ?
C6 C7 C8 N2 -3.1(11) . . . . ?
C7 C6 C10 C9 2.5(10) . . . . ?
C8 N2 C9 C10 3.7(11) . . . . ?
C9 N2 C8 C7 0.7(10) . . . . ?
C10 C6 C7 C8 1.3(10) . . . . ?
C11 C12 C13 N3 -5.7(12) . . . . ?
C12 C11 C15 C14 5.5(11) . . . . ?
C13 N3 C14 C15 -0.9(10) . . . . ?
C14 N3 C13 C12 6.2(11) . . . . ?
C15 C11 C12 C13 -0.4(12) . . . . ?
C16 C02D C20 C19 -1.0(14) . . . . ?
C16 C3 C4 C5 -179.9(6) . . . . ?
C16 C17 C18 C19 -0.2(15) . . . . ?
C17 C18 C19 O1 -174.5(11) . . . . ?
C17 C18 C19 C20 -7.7(17) . . . . ?
C18 C19 C20 C02D 8.1(17) . . . . ?
C19 O1 C21 C22 -176.2(10) . . . . ?
C20 C02D C16 C3 177.2(8) . . . . ?
C20 C02D C16 C17 -6.3(12) . . . . ?
C21 O1 C19 C18 1.7(18) . . . . ?
C21 O1 C19 C20 -166.0(10) . . . . ?
C21 C22 C23 C24 172.4(11) . . . . ?
C22 C23 C24 C25 -166.0(11) . . . . ?
C23 C24 C25 C26 -178.4(13) . . . . ?
C27 N4 C31 C30 -3.7(10) . . . . ?
C27 N4 C31 C37 174.9(6) . . . . ?
C27 C28 C29 C42 -179.0(6) . . . . ?
C27 C28 C29 C30 -0.3(9) . . . . ?
C27 C32 C33 C34 -177.2(6) . . . . ?
C27 C32 C36 C35 176.2(7) . . . . ?
C28 C27 C32 C33 174.4(6) . . . . ?
C28 C27 C32 C36 -5.4(10) . . . . ?
C28 C29 C30 C31 -1.6(9) . . . . ?
C29 C42 C43 C44 -179.8(7) . . . . ?
C29 C42 C47 C46 176.2(7) . . . . ?
C29 C30 C31 N4 3.7(11) . . . . ?
C29 C30 C31 C37 -174.8(6) . . . . ?
C30 C31 C37 C38 8.1(10) . . . . ?
C30 C31 C37 C41 -171.4(7) . . . . ?
C31 N4 C27 C28 1.7(10) . . . . ?
C31 N4 C27 C32 177.8(6) . . . . ?
C31 C37 C38 C39 174.4(7) . . . . ?
C31 C37 C41 C40 -173.4(7) . . . . ?
C32 C27 C28 C29 -175.6(6) . . . . ?
C32 C33 C34 N5 2.9(11) . . . . ?
C33 C32 C36 C35 -3.6(11) . . . . ?
C34 N5 C35 C36 5.7(11) . . . . ?
C35 N5 C34 C33 -6.9(10) . . . . ?
C36 C32 C33 C34 2.6(10) . . . . ?
C37 C38 C39 N6 2.3(13) . . . . ?
C38 C37 C41 C40 7.0(11) . . . . ?
C39 N6 C40 C41 0.1(11) . . . . ?
C40 N6 C39 C38 0.9(12) . . . . ?
C41 C37 C38 C39 -6.0(11) . . . . ?
C43 C42 C29 C28 30.7(10) . . . . ?
C43 C42 C29 C30 -147.9(7) . . . . ?
C43 C42 C47 C46 3.7(12) . . . . ?
C43 C44 C45 O2 -177.8(9) . . . . ?
C43 C44 C45 C46 -2.4(16) . . . . ?
C44 C45 C46 C47 -1.8(14) . . . . ?
C45 O2 C48 C49 -174.2(10) . . . . ?
C45 C46 C47 C42 1.1(12) . . . . ?
C47 C42 C29 C28 -142.0(7) . . . . ?
C47 C42 C29 C30 39.4(10) . . . . ?
C47 C42 C43 C44 -7.4(13) . . . . ?
C48 O2 C45 C44 -169.5(11) . . . . ?
C48 O2 C45 C46 15.0(14) . . . . ?
C48 C49 C50 C51 170.8(13) . . . . ?
C49 C50 C51 C52 -157.7(13) . . . . ?
C50 C51 C52 C53 176.3(13) . . . . ?
C54 N7 C58 C57 2.3(10) . . . . ?
C54 N7 C58 C64 -177.4(5) . . . . ?
C54 C55 C56 C57 -4.6(9) . . . . ?
C54 C55 C56 C69 176.7(6) . . . . ?
C54 C59 C60 C61 179.4(6) . . . . ?
C54 C59 C63 C62 175.9(6) . . . . ?
C55 C54 C59 C60 -171.2(6) . . . . ?
C55 C54 C59 C63 11.9(9) . . . . ?
C55 C56 C57 C58 2.2(10) . . . . ?
C55 C56 C69 C70 34.6(10) . . . . ?
C55 C56 C69 C74 -144.5(7) . . . . ?
C56 C57 C58 N7 -0.9(11) . . . . ?
C56 C57 C58 C64 178.8(6) . . . . ?
C56 C69 C70 C71 178.3(6) . . . . ?
C56 C69 C74 C73 177.1(7) . . . . ?
C57 C56 C69 C70 -144.0(7) . . . . ?
C57 C56 C69 C74 36.9(10) . . . . ?
C57 C58 C64 C65 -0.2(8) . . . . ?
C57 C58 C64 C68 172.0(5) . . . . ?
C58 N7 C54 C55 -5.0(10) . . . . ?
C58 N7 C54 C59 176.9(6) . . . . ?
C58 C64 C65 C66 172.2(5) . . . . ?
C58 C64 C68 C67 -172.1(5) . . . . ?
C59 C54 C55 C56 -175.6(6) . . . . ?
C59 C60 C61 N8 8.0(11) . . . . ?
C60 C59 C63 C62 -1.0(9) . . . . ?
C61 N8 C62 C63 2.3(11) . . . . ?
C62 N8 C61 C60 -7.3(11) . . . . ?
C63 C59 C60 C61 -3.5(10) . . . . ?
C64 C65 C66 N9 0.0 . . . . ?
C65 C64 C68 C67 0.0 . . . . ?
C65 C66 N9 Co2 -167.2(3) . . . . ?
C65 C66 N9 C67 0.0 . . . . ?
C66 N9 C67 C68 0.0 . . . . ?
N9 C67 C68 C64 0.0 . . . . ?
C68 C64 C65 C66 0.0 . . . . ?
C69 C56 C57 C58 -179.2(6) . . . . ?
C69 C70 C71 C72 2.7(11) . . . . ?
C70 C69 C74 C73 -1.9(12) . . . . ?
C70 C71 C72 O3 172.0(7) . . . . ?
C70 C71 C72 C73 1.8(12) . . . . ?
C71 C72 C73 C74 -6.7(13) . . . . ?
C72 O3 C75 C76 171.8(9) . . . . ?
C72 C73 C74 C69 6.7(12) . . . . ?
C74 C69 C70 C71 -2.7(11) . . . . ?
C75 O3 C72 C71 5.6(13) . . . . ?
C75 O3 C72 C73 176.3(9) . . . . ?
C75 C76 C77 C78 173.5(12) . . . . ?
C76 C77 C78 C79 -166.3(12) . . . . ?
C77 C78 C79 C80 162.9(18) . . . . ?
C81 N10 C85 C84 -3.4(9) . . . . ?
C81 N10 C85 C91 176.2(6) . . . . ?
C81 C82 C83 C96 -176.6(6) . . . . ?
C81 C82 C83 C84 1.2(10) . . . . ?
C81 C86 C87 C88 -176.9(7) . . . . ?
C81 C86 C90 C89 -177.5(8) . . . . ?
C82 C81 C86 C87 171.8(7) . . . . ?
C82 C81 C86 C90 -1.0(11) . . . . ?
C82 C83 C84 C85 -1.7(10) . . . . ?
C83 C96 C97 C98 -177.7(7) . . . . ?
C83 C96 C101 C100 -179.2(7) . . . . ?
C83 C84 C85 N10 2.9(10) . . . . ?
C83 C84 C85 C91 -176.7(6) . . . . ?
C84 C85 C91 C92 8.4(10) . . . . ?
C84 C85 C91 C95 -174.2(7) . . . . ?
C85 N10 C81 C82 3.0(9) . . . . ?
C85 N10 C81 C86 177.9(6) . . . . ?
C85 C91 C92 C93 177.9(6) . . . . ?
C85 C91 C95 C94 -176.4(6) . . . . ?
C86 C81 C82 C83 -176.7(6) . . . . ?
C86 C87 C88 N11 2.3(12) . . . . ?
C87 C86 C90 C89 9.3(13) . . . . ?
C88 N11 C89 C90 11.3(14) . . . . ?
C89 N11 C88 C87 -5.8(12) . . . . ?
C90 C86 C87 C88 -3.9(11) . . . . ?
C91 C92 C93 N12 -0.7(11) . . . . ?
C92 C91 C95 C94 1.1(10) . . . . ?
C93 N12 C94 C95 2.6(11) . . . . ?
C94 N12 C93 C92 -0.8(11) . . . . ?
C95 C91 C92 C93 0.4(10) . . . . ?
C97 C96 C83 C82 35.5(10) . . . . ?
C97 C96 C83 C84 -142.1(7) . . . . ?
C97 C96 C101 C100 2.7(10) . . . . ?
C97 C98 C99 O4 -177.6(8) . . . . ?
C97 C98 C99 C100 -4.7(12) . . . . ?
C98 C99 C100 C101 8.1(13) . . . . ?
C99 O4 C102 C103 163.8(9) . . . . ?
C99 C100 C101 C96 -7.2(12) . . . . ?
C101 C96 C83 C82 -142.5(7) . . . . ?
C101 C96 C83 C84 39.9(10) . . . . ?
C101 C96 C97 C98 0.3(11) . . . . ?
C102 O4 C99 C98 -173.4(9) . . . . ?
C102 O4 C99 C100 14.8(15) . . . . ?
C102 C103 C104 C105 179.3(12) . . . . ?
C103 C104 C105 C106 -169.0(14) . . . . ?
C104 C105 C106 C107 -93(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.501 -0.850 0.000 1979.4 1124.9 ?
2 -0.059 -0.706 0.500 1979.4 1125.1 ?
3 -0.770 -0.563 0.250 1979.4 1122.8 ?
4 -0.473 -0.843 0.750 1979.4 1123.2 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.84(2)
2 0.16(2)

####################################################################### 
# 
# 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_2014ncs0627
_database_code_depnum_ccdc_archive 'CCDC 1474327'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;
_audit_creation_date             2016-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C124 H132 Co2 N16 O4 S4, 2(C H Cl3), C H4 O'
_chemical_formula_sum            'C127 H138 Cl6 Co2 N16 O5 S4'
_chemical_formula_weight         2427.33
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   23.88216(9)
_cell_length_b                   23.88216(9)
_cell_length_c                   46.8514(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26722.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    151902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5260
_cell_measurement_theta_min      1.9730
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             10176
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            292603
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.486
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -112.00   68.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.0000  -18.0000   90.0000 360

#__ type_ start__ end____ width___ exp.time_
  2 omega  -82.00   22.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.0000  -72.0000  -30.0000 208

#__ type_ start__ end____ width___ exp.time_
  3 omega -112.00   22.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.0000  -72.0000  120.0000 268

#__ type_ start__ end____ width___ exp.time_
  4 omega  -55.50  -19.50   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.0000  -72.0000 -120.0000 72

#__ type_ start__ end____ width___ exp.time_
  5 omega  -66.00  -45.50   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.0000   72.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
  6 omega  -66.00  -45.50   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.0000   72.0000  150.0000 41

#__ type_ start__ end____ width___ exp.time_
  7 omega  -66.00  -45.50   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.0000   72.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
  8 omega  -61.00  -38.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.0000   72.0000  120.0000 46

#__ type_ start__ end____ width___ exp.time_
  9 omega  -66.00  -45.50   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.0000   72.0000 -150.0000 41
;
__diffrn_detector                'CCD area detector'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'

_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_radiation_wavelength     0.71075

_diffrn_source                   'Rotating Anode'
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'

_diffrn_ambient_temperature      100(2)
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                28191
_reflns_number_total             30625
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.841
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 
;
 Flack x determined using 11610 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.049(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1426
_refine_ls_number_reflns         30625
_refine_ls_number_restraints     2605
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0913
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1815P)²+34.5021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2560
_refine_ls_wR_factor_ref         0.2615
_refine_special_details          
;
To maintain sensible geometry heavily disordered aliphatic chains were 
geometrically restrained with DFIX/DANG.  
One heavily disordered CHCl3 has been refined as isotropic only
Highly diffused solvent has been masked out with SMTBX toolbox within OLEX2. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C52-C53
 1.54 with sigma of 0.02
 C53-C54
 1.54 with sigma of 0.02
 C54-C55
 1.54 with sigma of 0.02
 C55-C56
 1.54 with sigma of 0.02
 C56-C57
 1.54 with sigma of 0.02
 C57-C58
 1.54 with sigma of 0.02
 C58-C59
 1.54 with sigma of 0.02
 C59-C60
 1.54 with sigma of 0.02
 C112-C113
 1.54 with sigma of 0.02
 C113-C114
 1.54 with sigma of 0.02
 C114-C115
 1.54 with sigma of 0.02
 C115-C116
 1.54 with sigma of 0.02
 C116-C117
 1.54 with sigma of 0.02
 C117-C118
 1.54 with sigma of 0.02
 C118-C119
 1.54 with sigma of 0.02
 C120-C119
 1.54 with sigma of 0.02
 C114-C113
 1.54 with sigma of 0.01
 C114-C115
 1.54 with sigma of 0.01
 C27-C28
 1.54 with sigma of 0.01
 C28-C29
 1.54 with sigma of 0.01
 C29-C30
 1.54 with sigma of 0.01
 C118-C120
 2.4 with sigma of 0.02
 C117-C119
 2.4 with sigma of 0.02
 C115-C117
 2.4 with sigma of 0.02
 C114-C116
 2.4 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{O1, C22, C23, C24, C25, C26, C27, C28, C29, C30} sigma for 1-2: 0.02, 1-3: 0.04
as
{O4, C112, C113, C114, C115, C116, C117, C118, C119, C121}
{C200, Cl1, Cl2, Cl3} sigma for 1-2: 0.02, 1-3: 0.04
as
{C201, Cl5, Cl6, Cl4}
7.a Ternary CH refined with riding coordinates:
 C200(H200), C201(H201)
7.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C52(H52A,H52B),
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
  C58(H58A,H58B), C59(H59A,H59B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,
 H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B),
 C89(H89A,H89B), C112(H11A,H11B), C113(H11C,H11D), C114(H11E,H11F), C115(H11G,
 H11H), C116(H11I,H11J), C117(H11K,H11L), C118(H11M,H11N), C119(H11O,H11P)
7.c Me refined with riding coordinates:
 C60(H60A,H60B,H60C), C120(H12A,H12B,H12C)
7.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C32(H32), C34(H34),
  C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44),
 C45(H45), C47(H47), C48(H48), C50(H50), C51(H51), C62(H62), C64(H64), C67(H67),
  C68(H68), C69(H69), C70(H70), C72(H72), C73(H73), C74(H74), C75(H75),
 C77(H77), C78(H78), C80(H80), C81(H81), C92(H92), C94(H94), C97(H97), C98(H98),
  C99(H99), C100(H100), C102(H102), C103(H103), C104(H104), C105(H105),
 C107(H107), C108(H108), C110(H110), C111(H111)
7.e Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C90(H90A,H90B,H90C), C260(H26C,H26D,H26E)
7.f Idealised tetrahedral OH refined as rotating group:
 O52(H52)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.13831(3) 0.86169(3) 0.7500 0.0507(4) Uani 1 2 d S TU P . .
Co6 Co 0.38181(3) 0.87986(3) 0.49538(2) 0.02228(16) Uani 1 1 d . U . . .
Co14 Co 0.38740(3) 0.61260(3) 0.2500 0.0287(2) Uani 1 2 d S TU P . .
S4 S 0.5163(3) 0.7410(3) 0.47013(11) 0.192(4) Uani 1 1 d . U . . .
S1 S 0.52852(14) 0.74290(11) 0.27943(7) 0.0803(8) Uani 1 1 d . U . . .
S3 S 0.23797(14) 1.01601(17) 0.47515(9) 0.1134(16) Uani 1 1 d . U . . .
O3 O 0.5867(3) 1.3439(2) 0.61037(17) 0.0688(18) Uani 1 1 d . U . . .
O2 O -0.0770(2) 0.6649(3) 0.38511(13) 0.0517(12) Uani 1 1 d . U . . .
N9 N 0.5798(2) 0.9274(2) 0.71100(10) 0.0284(9) Uani 1 1 d . U . . .
N5 N 0.3406(3) 0.6565(3) 0.28248(11) 0.0443(14) Uani 1 1 d . U . . .
N7 N 0.52085(19) 0.9969(2) 0.61473(10) 0.0260(9) Uani 1 1 d . U . . .
N12 N 0.3409(2) 0.83550(19) 0.52978(9) 0.0249(8) Uani 1 1 d . U . . .
N2 N 0.42960(19) 0.5650(2) 0.28290(9) 0.0263(9) Uani 1 1 d . U . . .
N4 N 0.2697(2) 0.7296(2) 0.37660(10) 0.0291(9) Uani 1 1 d . U . . .
N11 N 0.1845(3) 0.8184(2) 0.71729(10) 0.0398(13) Uani 1 1 d . U . . .
N10 N 0.2752(2) 0.76080(19) 0.62513(9) 0.0254(9) Uani 1 1 d . U . . .
N1 N 0.4887(2) 0.4778(2) 0.37548(10) 0.0295(10) Uani 1 1 d . U . . .
N6 N 0.33581(19) 0.82876(19) 0.46492(9) 0.0237(8) Uani 1 1 d . U . . .
N15 N 0.4443(2) 0.8177(2) 0.49592(10) 0.0307(10) Uani 1 1 d . U . . .
N3 N 0.4110(3) 0.4050(4) 0.46789(11) 0.065(2) Uani 1 1 d . U . . .
N16 N 0.0770(3) 0.8000(4) 0.74844(13) 0.0630(19) Uani 1 1 d . U . . .
N8 N 0.4285(2) 0.9294(2) 0.52607(9) 0.0261(9) Uani 1 1 d . U . . .
N13 N 0.4503(3) 0.6734(2) 0.25257(11) 0.0371(11) Uani 1 1 d . U . . .
N0AA N 0.3209(2) 0.9409(2) 0.49248(10) 0.0294(9) Uani 1 1 d . U . . .
C1 C 0.5194(2) 0.4893(2) 0.35256(11) 0.0252(10) Uani 1 1 d . U . . .
C2 C 0.5771(2) 0.4805(2) 0.35158(12) 0.0277(10) Uani 1 1 d . U . . .
H2 H 0.5973 0.4882 0.3346 0.033 Uiso 1 1 calc R . . . .
C3 C 0.6050(2) 0.4606(2) 0.37550(12) 0.0288(11) Uani 1 1 d . U . . .
C4 C 0.5718(3) 0.4485(2) 0.39933(11) 0.0291(11) Uani 1 1 d . U . . .
H4 H 0.5887 0.4342 0.4162 0.035 Uiso 1 1 calc R . . . .
C5 C 0.5150(3) 0.4571(3) 0.39859(11) 0.0301(11) Uani 1 1 d . U . . .
C6 C 0.4888(2) 0.5134(2) 0.32774(10) 0.0225(9) Uani 1 1 d . U . . .
C7 C 0.4301(2) 0.5191(3) 0.32813(12) 0.0291(11) Uani 1 1 d . U . . .
H7 H 0.4091 0.5060 0.3440 0.035 Uiso 1 1 calc R . . . .
C8 C 0.4036(2) 0.5440(3) 0.30536(12) 0.0324(12) Uani 1 1 d . U . . .
H8 H 0.3639 0.5462 0.3058 0.039 Uiso 1 1 calc R . . . .
C9 C 0.4860(2) 0.5596(3) 0.28207(11) 0.0291(11) Uani 1 1 d . U . . .
H9 H 0.5056 0.5743 0.2661 0.035 Uiso 1 1 calc R . . . .
C10 C 0.5162(2) 0.5337(3) 0.30339(11) 0.0277(11) Uani 1 1 d . U . . .
H10 H 0.5557 0.5297 0.3016 0.033 Uiso 1 1 calc R . . . .
C11 C 0.4782(3) 0.4433(3) 0.42318(12) 0.0414(15) Uani 1 1 d . U . . .
C12 C 0.5008(4) 0.4225(5) 0.44848(15) 0.069(3) Uani 1 1 d . U . . .
H12 H 0.5402 0.4202 0.4509 0.082 Uiso 1 1 calc R . . . .
C13 C 0.4651(4) 0.4050(5) 0.47009(15) 0.076(3) Uani 1 1 d . U . . .
H13 H 0.4813 0.3923 0.4875 0.091 Uiso 1 1 calc R . . . .
C14 C 0.3887(3) 0.4291(4) 0.44486(13) 0.053(2) Uani 1 1 d . U . . .
H14 H 0.3492 0.4334 0.4440 0.064 Uiso 1 1 calc R . . . .
C15 C 0.4208(3) 0.4485(3) 0.42184(12) 0.0388(14) Uani 1 1 d . U . . .
H15 H 0.4034 0.4649 0.4057 0.047 Uiso 1 1 calc R . . . .
C16 C 0.6658(3) 0.4495(3) 0.37547(13) 0.0324(11) Uani 1 1 d . U . . .
C17 C 0.6935(3) 0.4324(3) 0.35138(14) 0.0379(13) Uani 1 1 d . U . . .
H17 H 0.6729 0.4275 0.3342 0.046 Uiso 1 1 calc R . . . .
C18 C 0.7516(3) 0.4219(3) 0.35111(17) 0.0452(15) Uani 1 1 d . U . . .
H18 H 0.7695 0.4092 0.3342 0.054 Uiso 1 1 calc R . . . .
C19 C 0.7823(3) 0.4304(3) 0.37623(17) 0.0446(14) Uani 1 1 d . U . . .
C20 C 0.7549(3) 0.4481(3) 0.40082(15) 0.0439(15) Uani 1 1 d . U . . .
H20 H 0.7754 0.4537 0.4179 0.053 Uiso 1 1 calc R . . . .
C21 C 0.6974(3) 0.4575(3) 0.40043(14) 0.0360(12) Uani 1 1 d . U . . .
H21 H 0.6792 0.4695 0.4174 0.043 Uiso 1 1 calc R . . . .
O1 O 0.8381(2) 0.4218(3) 0.37917(14) 0.0557(14) Uani 1 1 d D U . . .
C22 C 0.8665(4) 0.4021(5) 0.3554(3) 0.073(3) Uani 1 1 d D U . . .
H22A H 0.8664 0.4308 0.3402 0.087 Uiso 1 1 calc R . . . .
H22B H 0.8481 0.3679 0.3480 0.087 Uiso 1 1 calc R . . . .
C23 C 0.9270(4) 0.3887(5) 0.3643(3) 0.076(3) Uani 1 1 d D U . . .
H23A H 0.9437 0.4219 0.3736 0.091 Uiso 1 1 calc R . . . .
H23B H 0.9269 0.3576 0.3783 0.091 Uiso 1 1 calc R . . . .
C24 C 0.9622(5) 0.3723(8) 0.3384(3) 0.116(5) Uani 1 1 d D U . . .
H24A H 0.9418 0.3428 0.3279 0.139 Uiso 1 1 calc R . . . .
H24B H 0.9648 0.4053 0.3257 0.139 Uiso 1 1 calc R . . . .
C25 C 1.0187(5) 0.3523(5) 0.3438(3) 0.086(3) Uani 1 1 d D U . . .
H25A H 1.0364 0.3466 0.3249 0.103 Uiso 1 1 calc R . . . .
H25B H 1.0150 0.3148 0.3526 0.103 Uiso 1 1 calc R . . . .
C26 C 1.0599(6) 0.3849(6) 0.3618(4) 0.121(6) Uani 1 1 d D U . . .
H26A H 1.0683 0.4206 0.3520 0.145 Uiso 1 1 calc R . . . .
H26B H 1.0417 0.3942 0.3802 0.145 Uiso 1 1 calc R . . . .
C27 C 1.1111(5) 0.3569(5) 0.3676(3) 0.095(3) Uani 1 1 d D U . . .
H27A H 1.1234 0.3404 0.3492 0.114 Uiso 1 1 calc R . . . .
H27B H 1.1016 0.3252 0.3802 0.114 Uiso 1 1 calc R . . . .
C28 C 1.1625(6) 0.3844(7) 0.3805(3) 0.113(4) Uani 1 1 d D U . . .
H28A H 1.1954 0.3602 0.3769 0.136 Uiso 1 1 calc R . . . .
H28B H 1.1691 0.4206 0.3707 0.136 Uiso 1 1 calc R . . . .
C29 C 1.1579(7) 0.3949(6) 0.4121(3) 0.121(5) Uani 1 1 d D U . . .
H29A H 1.1502 0.3597 0.4225 0.145 Uiso 1 1 calc R . . . .
H29B H 1.1277 0.4221 0.4162 0.145 Uiso 1 1 calc R . . . .
C30 C 1.2158(7) 0.4191(6) 0.4205(4) 0.128(6) Uani 1 1 d D U . . .
H30A H 1.2437 0.3890 0.4205 0.192 Uiso 1 1 calc GR . . . .
H30B H 1.2135 0.4356 0.4396 0.192 Uiso 1 1 calc GR . . . .
H30C H 1.2268 0.4479 0.4067 0.192 Uiso 1 1 calc GR . . . .
C31 C 0.2417(3) 0.7073(3) 0.35490(13) 0.0344(12) Uani 1 1 d . U . . .
C32 C 0.1845(3) 0.6979(3) 0.35588(14) 0.0364(13) Uani 1 1 d . U . . .
H32 H 0.1657 0.6838 0.3395 0.044 Uiso 1 1 calc R . . . .
C33 C 0.1547(3) 0.7092(3) 0.38055(13) 0.0322(11) Uani 1 1 d . U . . .
C34 C 0.1838(2) 0.7328(3) 0.40345(12) 0.0311(11) Uani 1 1 d . U . . .
H34 H 0.1651 0.7419 0.4207 0.037 Uiso 1 1 calc R . . . .
C35 C 0.2413(2) 0.7427(2) 0.40037(12) 0.0281(10) Uani 1 1 d . U . . .
C36 C 0.2763(3) 0.6920(3) 0.32922(13) 0.0380(14) Uani 1 1 d . U . . .
C37 C 0.3326(3) 0.6976(3) 0.32895(13) 0.0377(13) Uani 1 1 d . U . . .
H37 H 0.3509 0.7142 0.3449 0.045 Uiso 1 1 calc R . . . .
C38 C 0.3644(3) 0.6795(3) 0.30569(13) 0.0405(14) Uani 1 1 d . U . . .
H38 H 0.4040 0.6835 0.3063 0.049 Uiso 1 1 calc R . . . .
C39 C 0.2843(3) 0.6529(5) 0.28292(16) 0.064(3) Uani 1 1 d . U . . .
H39 H 0.2665 0.6373 0.2666 0.077 Uiso 1 1 calc R . . . .
C40 C 0.2508(3) 0.6700(5) 0.30490(17) 0.067(3) Uani 1 1 d . U . . .
H40 H 0.2112 0.6670 0.3037 0.080 Uiso 1 1 calc R . . . .
C41 C 0.2741(2) 0.7695(2) 0.42384(11) 0.0269(10) Uani 1 1 d . U . . .
C42 C 0.2490(3) 0.7909(2) 0.44830(12) 0.0299(11) Uani 1 1 d . U . . .
H42 H 0.2103 0.7849 0.4518 0.036 Uiso 1 1 calc R . . . .
C43 C 0.2811(2) 0.8212(2) 0.46766(12) 0.0267(10) Uani 1 1 d . U . . .
H43 H 0.2629 0.8374 0.4837 0.032 Uiso 1 1 calc R . . . .
C44 C 0.3607(2) 0.8065(2) 0.44185(11) 0.0272(10) Uani 1 1 d . U . . .
H44 H 0.4000 0.8108 0.4398 0.033 Uiso 1 1 calc R . . . .
C45 C 0.3316(2) 0.7774(3) 0.42067(12) 0.0302(11) Uani 1 1 d . U . . .
H45 H 0.3506 0.7633 0.4044 0.036 Uiso 1 1 calc R . . . .
C46 C 0.0936(3) 0.6972(3) 0.38215(13) 0.0319(11) Uani 1 1 d . U . . .
C47 C 0.0597(3) 0.7020(3) 0.35843(15) 0.0382(13) Uani 1 1 d . U . . .
H47 H 0.0755 0.7133 0.3407 0.046 Uiso 1 1 calc R . . . .
C48 C 0.0034(3) 0.6905(3) 0.35996(16) 0.0413(14) Uani 1 1 d . U . . .
H48 H -0.0190 0.6937 0.3433 0.050 Uiso 1 1 calc R . . . .
C49 C -0.0207(3) 0.6746(3) 0.38526(17) 0.0431(14) Uani 1 1 d . U . . .
C50 C 0.0127(3) 0.6694(3) 0.40967(15) 0.0413(14) Uani 1 1 d . U . . .
H50 H -0.0031 0.6579 0.4273 0.050 Uiso 1 1 calc R . . . .
C51 C 0.0690(3) 0.6813(3) 0.40755(15) 0.0412(14) Uani 1 1 d . U . . .
H51 H 0.0917 0.6786 0.4242 0.049 Uiso 1 1 calc R . . . .
C52 C -0.1029(4) 0.6484(4) 0.4110(2) 0.061(2) Uani 1 1 d D U . . .
H52A H -0.0976 0.6780 0.4255 0.073 Uiso 1 1 calc R . . . .
H52B H -0.0852 0.6137 0.4181 0.073 Uiso 1 1 calc R . . . .
C53 C -0.1651(4) 0.6385(6) 0.4063(3) 0.085(3) Uani 1 1 d D U . . .
H53A H -0.1697 0.6102 0.3911 0.102 Uiso 1 1 calc R . . . .
H53B H -0.1823 0.6738 0.3995 0.102 Uiso 1 1 calc R . . . .
C54 C -0.1967(7) 0.6187(10) 0.4329(4) 0.146(7) Uani 1 1 d D U . . .
H54A H -0.1806 0.5831 0.4399 0.175 Uiso 1 1 calc R . . . .
H54B H -0.1935 0.6470 0.4482 0.175 Uiso 1 1 calc R . . . .
C55 C -0.2571(8) 0.6105(15) 0.4250(4) 0.216(11) Uani 1 1 d D U . . .
H55A H -0.2616 0.5755 0.4139 0.259 Uiso 1 1 calc R . . . .
H55B H -0.2705 0.6422 0.4132 0.259 Uiso 1 1 calc R . . . .
C56 C -0.2910(10) 0.6071(19) 0.4531(5) 0.280(13) Uani 1 1 d D U . . .
H56A H -0.2722 0.6311 0.4674 0.336 Uiso 1 1 calc R . . . .
H56B H -0.2889 0.5681 0.4601 0.336 Uiso 1 1 calc R . . . .
C57 C -0.3544(11) 0.6244(16) 0.4518(6) 0.311(14) Uani 1 1 d D U . . .
H57A H -0.3590 0.6552 0.4657 0.373 Uiso 1 1 calc R . . . .
H57B H -0.3603 0.6411 0.4327 0.373 Uiso 1 1 calc R . . . .
C58 C -0.4047(14) 0.5841(19) 0.4568(9) 0.369(18) Uani 1 1 d D U . . .
H58A H -0.3975 0.5806 0.4775 0.442 Uiso 1 1 calc R . . . .
H58B H -0.3850 0.5513 0.4487 0.442 Uiso 1 1 calc R . . . .
C59 C -0.4634(14) 0.5525(15) 0.4585(8) 0.40(2) Uani 1 1 d D U . . .
H59A H -0.4774 0.5550 0.4387 0.475 Uiso 1 1 calc R . . . .
H59B H -0.4522 0.5129 0.4610 0.475 Uiso 1 1 calc R . . . .
C60 C -0.5184(14) 0.5566(17) 0.4767(9) 0.45(3) Uani 1 1 d D U . . .
H60A H -0.5449 0.5278 0.4703 0.675 Uiso 1 1 calc R . . . .
H60B H -0.5096 0.5509 0.4969 0.675 Uiso 1 1 calc R . . . .
H60C H -0.5352 0.5937 0.4741 0.675 Uiso 1 1 calc R . . . .
C61 C 0.5116(2) 1.0254(2) 0.59045(11) 0.0254(10) Uani 1 1 d . U . . .
C62 C 0.5230(2) 1.0818(2) 0.58748(12) 0.0290(11) Uani 1 1 d . U . . .
H62 H 0.5159 1.1004 0.5699 0.035 Uiso 1 1 calc R . . . .
C63 C 0.5451(2) 1.1113(3) 0.61079(13) 0.0311(11) Uani 1 1 d . U . . .
C64 C 0.5546(3) 1.0818(2) 0.63564(12) 0.0306(11) Uani 1 1 d . U . . .
H64 H 0.5694 1.1004 0.6519 0.037 Uiso 1 1 calc R . . . .
C65 C 0.5426(2) 1.0252(2) 0.63686(11) 0.0284(11) Uani 1 1 d . U . . .
C66 C 0.4841(2) 0.9923(2) 0.56738(11) 0.0265(10) Uani 1 1 d . U . . .
C67 C 0.4827(3) 0.9337(2) 0.56883(11) 0.0288(11) Uani 1 1 d . U . . .
H67 H 0.5007 0.9148 0.5841 0.035 Uiso 1 1 calc R . . . .
C68 C 0.4550(2) 0.9036(2) 0.54788(11) 0.0285(11) Uani 1 1 d . U . . .
H68 H 0.4546 0.8639 0.5489 0.034 Uiso 1 1 calc R . . . .
C69 C 0.4303(3) 0.9849(2) 0.52435(11) 0.0301(11) Uani 1 1 d . U . . .
H69 H 0.4125 1.0027 0.5087 0.036 Uiso 1 1 calc R . . . .
C70 C 0.4571(3) 1.0179(2) 0.54439(12) 0.0314(12) Uani 1 1 d . U . . .
H70 H 0.4572 1.0575 0.5425 0.038 Uiso 1 1 calc R . . . .
C71 C 0.5527(2) 0.9924(2) 0.66292(11) 0.0258(10) Uani 1 1 d . U . . .
C72 C 0.5691(3) 1.0165(3) 0.68864(11) 0.0326(12) Uani 1 1 d . U . . .
H72 H 0.5712 1.0561 0.6903 0.039 Uiso 1 1 calc R . . . .
C73 C 0.5823(3) 0.9833(3) 0.71152(12) 0.0342(13) Uani 1 1 d . U . . .
H73 H 0.5939 1.0010 0.7287 0.041 Uiso 1 1 calc R . . . .
C74 C 0.5619(2) 0.9034(2) 0.68697(11) 0.0287(11) Uani 1 1 d . U . . .
H74 H 0.5578 0.8639 0.6866 0.034 Uiso 1 1 calc R . . . .
C75 C 0.5492(2) 0.9329(2) 0.66262(11) 0.0279(10) Uani 1 1 d . U . . .
H75 H 0.5381 0.9138 0.6458 0.033 Uiso 1 1 calc R . . . .
C76 C 0.5572(3) 1.1721(3) 0.60966(14) 0.0347(12) Uani 1 1 d . U . . .
C77 C 0.5750(3) 1.1986(3) 0.58443(16) 0.0420(14) Uani 1 1 d . U . . .
H77 H 0.5798 1.1771 0.5675 0.050 Uiso 1 1 calc R . . . .
C78 C 0.5858(4) 1.2567(3) 0.5839(2) 0.0532(18) Uani 1 1 d . U . . .
H78 H 0.5981 1.2743 0.5668 0.064 Uiso 1 1 calc R . . . .
C79 C 0.5783(4) 1.2876(3) 0.6084(2) 0.0547(18) Uani 1 1 d . U . . .
C80 C 0.5617(4) 1.2625(3) 0.6337(2) 0.0531(17) Uani 1 1 d . U . . .
H80 H 0.5578 1.2841 0.6506 0.064 Uiso 1 1 calc R . . . .
C81 C 0.5509(3) 1.2054(3) 0.63403(17) 0.0465(16) Uani 1 1 d . U . . .
H81 H 0.5388 1.1884 0.6513 0.056 Uiso 1 1 calc R . . . .
C82 C 0.6029(5) 1.3719(4) 0.5853(3) 0.079(3) Uani 1 1 d . U . . .
H82A H 0.5740 1.3677 0.5703 0.095 Uiso 1 1 calc R . . . .
H82B H 0.6388 1.3569 0.5781 0.095 Uiso 1 1 calc R . . . .
C83 C 0.6094(5) 1.4344(4) 0.5941(3) 0.086(3) Uani 1 1 d . U . . .
H83A H 0.5774 1.4454 0.6063 0.104 Uiso 1 1 calc R . . . .
H83B H 0.6086 1.4581 0.5767 0.104 Uiso 1 1 calc R . . . .
C84 C 0.6652(6) 1.4444(5) 0.6104(4) 0.104(4) Uani 1 1 d . U . . .
H84A H 0.6941 1.4573 0.5968 0.125 Uiso 1 1 calc R . . . .
H84B H 0.6781 1.4085 0.6188 0.125 Uiso 1 1 calc R . . . .
C85 C 0.6585(5) 1.4892(5) 0.6350(3) 0.091(3) Uani 1 1 d . U . . .
H85A H 0.6298 1.4759 0.6487 0.109 Uiso 1 1 calc R . . . .
H85B H 0.6944 1.4922 0.6455 0.109 Uiso 1 1 calc R . . . .
C86 C 0.6419(5) 1.5469(5) 0.6242(3) 0.078(3) Uani 1 1 d . U . . .
H86A H 0.6707 1.5602 0.6106 0.094 Uiso 1 1 calc R . . . .
H86B H 0.6061 1.5438 0.6136 0.094 Uiso 1 1 calc R . . . .
C87 C 0.6354(5) 1.5890(5) 0.6473(3) 0.085(3) Uani 1 1 d . U . . .
H87A H 0.6079 1.5745 0.6613 0.103 Uiso 1 1 calc R . . . .
H87B H 0.6717 1.5928 0.6573 0.103 Uiso 1 1 calc R . . . .
C88 C 0.6171(4) 1.6451(5) 0.6382(3) 0.076(2) Uani 1 1 d . U . . .
H88A H 0.5863 1.6413 0.6242 0.092 Uiso 1 1 calc R . . . .
H88B H 0.6486 1.6645 0.6287 0.092 Uiso 1 1 calc R . . . .
C89 C 0.5962(6) 1.6814(5) 0.6643(3) 0.087(3) Uani 1 1 d . U . . .
H89A H 0.6261 1.6829 0.6789 0.105 Uiso 1 1 calc R . . . .
H89B H 0.5631 1.6633 0.6729 0.105 Uiso 1 1 calc R . . . .
C90 C 0.5805(6) 1.7429(5) 0.6550(3) 0.094(4) Uani 1 1 d . U . . .
H90A H 0.5961 1.7506 0.6361 0.142 Uiso 1 1 calc GR . . . .
H90B H 0.5960 1.7696 0.6688 0.142 Uiso 1 1 calc GR . . . .
H90C H 0.5397 1.7468 0.6544 0.142 Uiso 1 1 calc GR . . . .
C91 C 0.2960(2) 0.7343(2) 0.60214(11) 0.0242(10) Uani 1 1 d . U . . .
C92 C 0.3065(2) 0.6775(2) 0.60184(11) 0.0246(10) Uani 1 1 d . U . . .
H92 H 0.3208 0.6603 0.5851 0.029 Uiso 1 1 calc R . . . .
C93 C 0.2960(2) 0.6451(2) 0.62608(11) 0.0251(10) Uani 1 1 d . U . . .
C94 C 0.2743(2) 0.6726(2) 0.65002(11) 0.0250(10) Uani 1 1 d . U . . .
H94 H 0.2665 0.6524 0.6670 0.030 Uiso 1 1 calc R . . . .
C95 C 0.2643(2) 0.7297(2) 0.64866(11) 0.0264(10) Uani 1 1 d . U . . .
C96 C 0.3087(2) 0.7697(2) 0.57667(11) 0.0247(10) Uani 1 1 d . U . . .
C97 C 0.3065(2) 0.8280(2) 0.57765(11) 0.0249(10) Uani 1 1 d . U . . .
H97 H 0.2937 0.8465 0.5944 0.030 Uiso 1 1 calc R . . . .
C98 C 0.3229(2) 0.8585(2) 0.55435(11) 0.0250(10) Uani 1 1 d . U . . .
H98 H 0.3215 0.8982 0.5556 0.030 Uiso 1 1 calc R . . . .
C99 C 0.3411(3) 0.7793(2) 0.52879(12) 0.0328(12) Uani 1 1 d . U . . .
H99 H 0.3530 0.7617 0.5117 0.039 Uiso 1 1 calc R . . . .
C100 C 0.3251(3) 0.7459(2) 0.55129(13) 0.0337(12) Uani 1 1 d . U . . .
H100 H 0.3254 0.7063 0.5493 0.040 Uiso 1 1 calc R . . . .
C101 C 0.2393(3) 0.7602(2) 0.67320(12) 0.0307(11) Uani 1 1 d . U . . .
C102 C 0.2197(3) 0.7331(2) 0.69729(12) 0.0302(11) Uani 1 1 d . U . . .
H102 H 0.2247 0.6938 0.6993 0.036 Uiso 1 1 calc R . . . .
C103 C 0.1927(3) 0.7634(3) 0.71865(12) 0.0343(13) Uani 1 1 d . U . . .
H103 H 0.1795 0.7438 0.7350 0.041 Uiso 1 1 calc R . . . .
C104 C 0.2037(4) 0.8447(3) 0.69387(14) 0.058(2) Uani 1 1 d . U . . .
H104 H 0.1976 0.8839 0.6924 0.070 Uiso 1 1 calc R . . . .
C105 C 0.2313(4) 0.8192(3) 0.67229(13) 0.0463(19) Uani 1 1 d . U . . .
H105 H 0.2451 0.8404 0.6567 0.056 Uiso 1 1 calc R . . . .
C106 C 0.3064(2) 0.5841(2) 0.62589(12) 0.0270(10) Uani 1 1 d . U . . .
C107 C 0.2970(3) 0.5528(3) 0.60102(13) 0.0358(12) Uani 1 1 d . U . . .
H107 H 0.2834 0.5712 0.5844 0.043 Uiso 1 1 calc R . . . .
C108 C 0.3070(3) 0.4961(3) 0.60023(14) 0.0364(13) Uani 1 1 d . U . . .
H108 H 0.3004 0.4757 0.5832 0.044 Uiso 1 1 calc R . . . .
C109 C 0.3269(3) 0.4686(2) 0.62453(13) 0.0334(12) Uani 1 1 d . U . . .
C110 C 0.3368(3) 0.4989(2) 0.64961(13) 0.0321(12) Uani 1 1 d . U . . .
H110 H 0.3509 0.4808 0.6662 0.039 Uiso 1 1 calc R . . . .
C111 C 0.3254(3) 0.5565(2) 0.64978(12) 0.0280(11) Uani 1 1 d . U . . .
H111 H 0.3310 0.5771 0.6669 0.034 Uiso 1 1 calc R . . . .
O4 O 0.3368(3) 0.41273(18) 0.62167(11) 0.0448(12) Uani 1 1 d D U . . .
C112 C 0.3628(4) 0.3849(3) 0.64492(17) 0.0483(16) Uani 1 1 d D U . . .
H11A H 0.3373 0.3842 0.6616 0.058 Uiso 1 1 calc R . . . .
H11B H 0.3975 0.4048 0.6505 0.058 Uiso 1 1 calc R . . . .
C113 C 0.3764(4) 0.3259(3) 0.6357(2) 0.064(2) Uani 1 1 d D U . . .
H11C H 0.3415 0.3035 0.6357 0.076 Uiso 1 1 calc R . . . .
H11D H 0.3905 0.3268 0.6158 0.076 Uiso 1 1 calc R . . . .
C114 C 0.4190(6) 0.2972(4) 0.6542(3) 0.117(4) Uani 1 1 d D U . . .
H11E H 0.4267 0.2599 0.6459 0.140 Uiso 1 1 calc R . . . .
H11F H 0.4542 0.3189 0.6532 0.140 Uiso 1 1 calc R . . . .
C115 C 0.4044(7) 0.2895(7) 0.6847(3) 0.138(5) Uani 1 1 d D U . . .
H11G H 0.3923 0.3255 0.6932 0.166 Uiso 1 1 calc R . . . .
H11H H 0.4370 0.2754 0.6955 0.166 Uiso 1 1 calc R . . . .
C116 C 0.3577(8) 0.2479(9) 0.6854(3) 0.150(6) Uani 1 1 d D U . . .
H11I H 0.3220 0.2656 0.6795 0.180 Uiso 1 1 calc R . . . .
H11J H 0.3657 0.2162 0.6724 0.180 Uiso 1 1 calc R . . . .
C117 C 0.3542(8) 0.2283(6) 0.7154(3) 0.136(5) Uani 1 1 d D U . . .
H11K H 0.3420 0.2598 0.7276 0.164 Uiso 1 1 calc R . . . .
H11L H 0.3920 0.2166 0.7218 0.164 Uiso 1 1 calc R . . . .
C118 C 0.3136(8) 0.1794(6) 0.7191(3) 0.133(5) Uani 1 1 d D U . . .
H11M H 0.3269 0.1462 0.7085 0.159 Uiso 1 1 calc R . . . .
H11N H 0.2758 0.1896 0.7121 0.159 Uiso 1 1 calc R . . . .
C119 C 0.3126(13) 0.1677(12) 0.7512(4) 0.224(10) Uani 1 1 d D U . . .
H11O H 0.3242 0.2008 0.7625 0.268 Uiso 1 1 calc R . . . .
H11P H 0.3363 0.1352 0.7564 0.268 Uiso 1 1 calc R . . . .
C121 C 0.4830(4) 0.7028(3) 0.26286(16) 0.0495(17) Uani 1 1 d D U . . .
C122 C 0.2870(3) 0.9725(3) 0.48527(15) 0.0434(15) Uani 1 1 d . U . . .
C123 C 0.4728(5) 0.7843(4) 0.4852(2) 0.069(3) Uani 1 1 d . U . . .
C124 C 0.0410(6) 0.7792(8) 0.7544(3) 0.124(6) Uani 1 1 d . U . . .
C200 C 0.1446(3) 0.9207(4) 0.50786(14) 0.0503(17) Uani 1 1 d D U . . .
H200 H 0.1612 0.9464 0.4933 0.060 Uiso 1 1 calc R . . . .
Cl1 Cl 0.09446(10) 0.95827(14) 0.52619(6) 0.0832(9) Uani 1 1 d D U . . .
Cl2 Cl 0.19933(7) 0.89835(9) 0.53014(4) 0.0512(4) Uani 1 1 d D U . . .
Cl3 Cl 0.11520(10) 0.86443(11) 0.48952(6) 0.0696(6) Uani 1 1 d D U . . .
C201 C 0.3549(14) 1.1054(14) 0.4786(6) 0.242(15) Uiso 1 1 d D U . . .
H201 H 0.3270 1.0747 0.4816 0.291 Uiso 1 1 calc R . . . .
Cl5 Cl 0.3221(9) 1.1565(9) 0.4610(4) 0.434(11) Uiso 1 1 d D U . . .
Cl6 Cl 0.4131(13) 1.0755(13) 0.4637(6) 0.616(18) Uiso 1 1 d D U . . .
Cl4 Cl 0.3714(4) 1.1303(5) 0.5108(3) 0.252(5) Uiso 1 1 d D U . . .
O52 O 0.2698(3) 1.0891(3) 0.54276(14) 0.0634(16) Uani 1 1 d . U . . .
H52 H 0.2910 1.1017 0.5300 0.095 Uiso 1 1 calc GR . . . .
C260 C 0.2932(5) 1.0394(4) 0.5543(2) 0.073(3) Uani 1 1 d . U . . .
H26C H 0.3162 1.0208 0.5398 0.110 Uiso 1 1 calc GR . . . .
H26D H 0.2630 1.0142 0.5603 0.110 Uiso 1 1 calc GR . . . .
H26E H 0.3166 1.0487 0.5708 0.110 Uiso 1 1 calc GR . . . .
S5 S -0.0171(3) 0.7487(4) 0.7644(3) 0.263(6) Uani 1 1 d . U . . .
C120 C 0.2484(14) 0.155(2) 0.7549(6) 0.31(2) Uani 1 1 d D U . . .
H12A H 0.2405 0.1459 0.7749 0.462 Uiso 1 1 calc R . . . .
H12B H 0.2264 0.1872 0.7490 0.462 Uiso 1 1 calc R . . . .
H12C H 0.2383 0.1224 0.7430 0.462 Uiso 1 1 calc R . . . .


_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 N11 2.153(5) 8_666 ?
Co1 N11 2.153(5) . ?
Co1 N3 2.172(5) 6_556 ?
Co1 N3 2.172(5) 2 ?
Co1 N16 2.079(10) 8_666 ?
Co1 N16 2.079(10) . ?
Co6 N9 2.169(5) 4_464 ?
Co6 N12 2.162(4) . ?
Co6 N6 2.175(4) . ?
Co6 N15 2.107(5) . ?
Co6 N8 2.171(4) . ?
Co6 N0AA 2.064(5) . ?
Co14 N5 2.159(5) . ?
Co14 N5 2.159(5) 8_665 ?
Co14 N2 2.165(4) . ?
Co14 N2 2.165(4) 8_665 ?
Co14 N13 2.094(6) . ?
Co14 N13 2.094(6) 8_665 ?
S4 C123 1.627(9) . ?
S1 C121 1.644(8) . ?
S3 C122 1.636(7) . ?
O3 C79 1.364(9) . ?
O3 C82 1.404(13) . ?
O2 C49 1.363(9) . ?
O2 C52 1.417(11) . ?
N9 Co6 2.169(5) 2_655 ?
N9 C73 1.338(8) . ?
N9 C74 1.333(7) . ?
N5 C38 1.344(8) . ?
N5 C39 1.349(10) . ?
N7 C61 1.343(7) . ?
N7 C65 1.342(7) . ?
N12 C98 1.347(6) . ?
N12 C99 1.342(7) . ?
N2 C8 1.321(7) . ?
N2 C9 1.353(7) . ?
N4 C31 1.328(7) . ?
N4 C35 1.341(7) . ?
N11 C103 1.329(8) . ?
N11 C104 1.346(8) . ?
N10 C91 1.345(7) . ?
N10 C95 1.354(7) . ?
N1 C1 1.330(7) . ?
N1 C5 1.347(7) . ?
N6 C43 1.324(7) . ?
N6 C44 1.343(7) . ?
N15 C123 1.161(10) . ?
N3 Co1 2.172(5) 4_454 ?
N3 C13 1.297(11) . ?
N3 C14 1.334(11) . ?
N16 C124 1.031(17) . ?
N8 C68 1.350(7) . ?
N8 C69 1.329(8) . ?
N13 C121 1.155(10) . ?
N0AA C122 1.157(9) . ?
C1 C2 1.393(8) . ?
C1 C6 1.490(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(7) . ?
C3 C4 1.400(8) . ?
C3 C16 1.476(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(9) . ?
C5 C11 1.487(8) . ?
C6 C7 1.407(7) . ?
C6 C10 1.403(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.379(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(10) . ?
C11 C15 1.376(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.402(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(9) . ?
C16 C21 1.405(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.409(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.402(11) . ?
C19 C20 1.390(11) . ?
C19 O1 1.356(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(9) . ?
C21 H21 0.9500 . ?
O1 C22 1.387(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.537(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.527(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.452(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.512(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.419(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.517(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.507(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.550(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.384(9) . ?
C31 C36 1.505(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(9) . ?
C33 C34 1.398(8) . ?
C33 C46 1.487(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.399(8) . ?
C35 C41 1.495(7) . ?
C36 C37 1.350(9) . ?
C36 C40 1.395(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.398(8) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.366(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(7) . ?
C41 C45 1.393(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.397(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(8) . ?
C46 C51 1.380(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.372(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.372(11) . ?
C49 C50 1.400(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(10) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.519(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.531(16) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.501(19) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.55(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.57(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.56(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.59(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.57(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.381(8) . ?
C61 C66 1.492(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.403(8) . ?
C63 C64 1.379(8) . ?
C63 C76 1.482(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.384(8) . ?
C65 C71 1.471(7) . ?
C66 C67 1.399(8) . ?
C66 C70 1.397(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.386(7) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.383(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.392(7) . ?
C71 C75 1.422(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.370(8) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.375(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.406(9) . ?
C76 C81 1.400(10) . ?
C77 H77 0.9500 . ?
C77 C78 1.414(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.378(13) . ?
C79 C80 1.383(13) . ?
C80 H80 0.9500 . ?
C80 C81 1.388(10) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.553(14) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.557(18) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.58(2) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.523(15) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.487(18) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.472(17) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.579(18) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.576(18) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.380(7) . ?
C91 C96 1.493(7) . ?
C92 H92 0.9500 . ?
C92 C93 1.396(7) . ?
C93 C94 1.399(7) . ?
C93 C106 1.479(7) . ?
C94 H94 0.9500 . ?
C94 C95 1.386(7) . ?
C95 C101 1.486(7) . ?
C96 C97 1.395(7) . ?
C96 C100 1.375(8) . ?
C97 H97 0.9500 . ?
C97 C98 1.370(7) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C99 C100 1.376(8) . ?
C100 H100 0.9500 . ?
C101 C102 1.383(7) . ?
C101 C105 1.423(8) . ?
C102 H102 0.9500 . ?
C102 C103 1.394(8) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C104 C105 1.351(8) . ?
C105 H105 0.9500 . ?
C106 C107 1.402(8) . ?
C106 C111 1.375(8) . ?
C107 H107 0.9500 . ?
C107 C108 1.376(9) . ?
C108 H108 0.9500 . ?
C108 C109 1.398(9) . ?
C109 C110 1.400(8) . ?
C109 O4 1.363(7) . ?
C110 H110 0.9500 . ?
C110 C111 1.402(7) . ?
C111 H111 0.9500 . ?
O4 C112 1.419(9) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C112 C113 1.510(9) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C113 C114 1.502(9) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C114 C115 1.482(10) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C115 C116 1.494(16) . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C116 C117 1.483(15) . ?
C117 H11K 0.9900 . ?
C117 H11L 0.9900 . ?
C117 C118 1.528(16) . ?
C118 H11M 0.9900 . ?
C118 H11N 0.9900 . ?
C118 C119 1.532(17) . ?
C119 H11O 0.9900 . ?
C119 H11P 0.9900 . ?
C119 C120 1.58(2) . ?
C124 S5 1.635(17) . ?
C200 H200 1.0000 . ?
C200 Cl1 1.725(8) . ?
C200 Cl2 1.756(7) . ?
C200 Cl3 1.742(9) . ?
C201 H201 1.0000 . ?
C201 Cl5 1.67(2) . ?
C201 Cl6 1.71(2) . ?
C201 Cl4 1.67(2) . ?
O52 H52 0.8400 . ?
O52 C260 1.421(11) . ?
C260 H26C 0.9800 . ?
C260 H26D 0.9800 . ?
C260 H26E 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Co1 N11 90.8(3) . 8_666 ?
N11 Co1 N3 177.9(3) . 6_556 ?
N11 Co1 N3 90.65(19) 8_666 6_556 ?
N11 Co1 N3 90.65(19) . 2 ?
N11 Co1 N3 177.9(3) 8_666 2 ?
N3 Co1 N3 87.9(3) 2 6_556 ?
N16 Co1 N11 90.0(3) . 8_666 ?
N16 Co1 N11 89.7(3) . . ?
N16 Co1 N11 89.7(3) 8_666 8_666 ?
N16 Co1 N11 90.0(3) 8_666 . ?
N16 Co1 N3 88.8(3) . 6_556 ?
N16 Co1 N3 91.4(3) . 2 ?
N16 Co1 N3 88.8(3) 8_666 2 ?
N16 Co1 N3 91.4(3) 8_666 6_556 ?
N16 Co1 N16 179.7(4) . 8_666 ?
N9 Co6 N6 90.89(18) 4_464 . ?
N9 Co6 N8 89.54(18) 4_464 . ?
N12 Co6 N9 176.14(19) . 4_464 ?
N12 Co6 N6 89.17(16) . . ?
N12 Co6 N8 90.33(17) . . ?
N15 Co6 N9 88.1(2) . 4_464 ?
N15 Co6 N12 88.04(19) . . ?
N15 Co6 N6 88.29(18) . . ?
N15 Co6 N8 90.68(19) . . ?
N8 Co6 N6 178.87(19) . . ?
N0AA Co6 N9 89.50(19) . 4_464 ?
N0AA Co6 N12 94.37(19) . . ?
N0AA Co6 N6 89.82(18) . . ?
N0AA Co6 N15 176.91(19) . . ?
N0AA Co6 N8 91.23(19) . . ?
N5 Co14 N5 89.7(3) . 8_665 ?
N5 Co14 N2 178.7(3) 8_665 . ?
N5 Co14 N2 89.66(19) 8_665 8_665 ?
N5 Co14 N2 89.66(19) . . ?
N5 Co14 N2 178.7(3) . 8_665 ?
N2 Co14 N2 91.0(2) 8_665 . ?
N13 Co14 N5 89.6(2) 8_665 8_665 ?
N13 Co14 N5 91.7(2) 8_665 . ?
N13 Co14 N5 89.6(2) . . ?
N13 Co14 N5 91.7(2) . 8_665 ?
N13 Co14 N2 89.3(2) 8_665 . ?
N13 Co14 N2 89.4(2) 8_665 8_665 ?
N13 Co14 N2 89.4(2) . . ?
N13 Co14 N2 89.2(2) . 8_665 ?
N13 Co14 N13 178.1(3) 8_665 . ?
C79 O3 C82 117.1(8) . . ?
C49 O2 C52 118.3(6) . . ?
C73 N9 Co6 117.9(4) . 2_655 ?
C74 N9 Co6 123.7(4) . 2_655 ?
C74 N9 C73 117.2(5) . . ?
C38 N5 Co14 123.4(5) . . ?
C38 N5 C39 115.8(6) . . ?
C39 N5 Co14 119.8(4) . . ?
C65 N7 C61 117.6(5) . . ?
C98 N12 Co6 125.5(4) . . ?
C99 N12 Co6 117.5(4) . . ?
C99 N12 C98 116.1(5) . . ?
C8 N2 Co14 123.2(4) . . ?
C8 N2 C9 117.0(5) . . ?
C9 N2 Co14 119.5(4) . . ?
C31 N4 C35 118.4(5) . . ?
C103 N11 Co1 121.1(4) . . ?
C103 N11 C104 116.8(5) . . ?
C104 N11 Co1 122.0(4) . . ?
C91 N10 C95 117.7(5) . . ?
C1 N1 C5 117.8(5) . . ?
C43 N6 Co6 120.7(4) . . ?
C43 N6 C44 117.4(5) . . ?
C44 N6 Co6 121.8(4) . . ?
C123 N15 Co6 153.3(6) . . ?
C13 N3 Co1 119.0(5) . 4_454 ?
C13 N3 C14 117.5(6) . . ?
C14 N3 Co1 123.3(5) . 4_454 ?
C124 N16 Co1 156.7(13) . . ?
C68 N8 Co6 119.6(4) . . ?
C69 N8 Co6 121.3(4) . . ?
C69 N8 C68 119.1(5) . . ?
C121 N13 Co14 158.5(6) . . ?
C122 N0AA Co6 166.7(5) . . ?
N1 C1 C2 122.8(5) . . ?
N1 C1 C6 116.0(5) . . ?
C2 C1 C6 121.2(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 116.2(5) . . ?
C2 C3 C16 122.2(5) . . ?
C4 C3 C16 121.4(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 122.5(5) . . ?
N1 C5 C11 115.3(6) . . ?
C4 C5 C11 122.2(5) . . ?
C7 C6 C1 121.1(5) . . ?
C10 C6 C1 122.6(5) . . ?
C10 C6 C7 116.2(5) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(5) . . ?
C8 C7 H7 120.3 . . ?
N2 C8 C7 124.4(5) . . ?
N2 C8 H8 117.8 . . ?
C7 C8 H8 117.8 . . ?
N2 C9 H9 118.5 . . ?
N2 C9 C10 122.9(5) . . ?
C10 C9 H9 118.5 . . ?
C6 C10 H10 120.0 . . ?
C9 C10 C6 119.9(5) . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C5 120.5(7) . . ?
C15 C11 C5 122.3(6) . . ?
C15 C11 C12 117.1(6) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(8) . . ?
C13 C12 H12 120.3 . . ?
N3 C13 C12 123.6(7) . . ?
N3 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
N3 C14 H14 118.4 . . ?
N3 C14 C15 123.1(8) . . ?
C15 C14 H14 118.4 . . ?
C11 C15 C14 118.7(7) . . ?
C11 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C17 C16 C3 122.0(6) . . ?
C17 C16 C21 117.8(6) . . ?
C21 C16 C3 120.3(6) . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.4(6) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(7) . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 119.6(7) . . ?
O1 C19 C18 125.3(7) . . ?
O1 C19 C20 115.2(7) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(6) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.3(6) . . ?
C20 C21 H21 119.4 . . ?
C19 O1 C22 116.8(7) . . ?
O1 C22 H22A 110.1 . . ?
O1 C22 H22B 110.1 . . ?
O1 C22 C23 108.2(8) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 C22 110.8(9) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C23 C24 H24A 108.0 . . ?
C23 C24 H24B 108.0 . . ?
H24A C24 H24B 107.2 . . ?
C25 C24 C23 117.3(12) . . ?
C25 C24 H24A 108.0 . . ?
C25 C24 H24B 108.0 . . ?
C24 C25 H25A 106.8 . . ?
C24 C25 H25B 106.8 . . ?
C24 C25 C26 122.0(11) . . ?
H25A C25 H25B 106.7 . . ?
C26 C25 H25A 106.8 . . ?
C26 C25 H25B 106.8 . . ?
C25 C26 H26A 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 C25 115.2(11) . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C26 C27 H27A 106.1 . . ?
C26 C27 H27B 106.1 . . ?
C26 C27 C28 124.8(13) . . ?
H27A C27 H27B 106.3 . . ?
C28 C27 H27A 106.1 . . ?
C28 C27 H27B 106.1 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C27 113.8(12) . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C28 C29 H29A 110.9 . . ?
C28 C29 H29B 110.9 . . ?
C28 C29 C30 104.3(13) . . ?
H29A C29 H29B 108.9 . . ?
C30 C29 H29A 110.9 . . ?
C30 C29 H29B 110.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 C32 122.4(6) . . ?
N4 C31 C36 115.6(5) . . ?
C32 C31 C36 122.0(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(6) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 117.5(6) . . ?
C32 C33 C46 120.7(5) . . ?
C34 C33 C46 121.8(6) . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.6(5) . . ?
C35 C34 H34 120.7 . . ?
N4 C35 C34 122.8(5) . . ?
N4 C35 C41 116.5(5) . . ?
C34 C35 C41 120.8(5) . . ?
C37 C36 C31 122.1(5) . . ?
C37 C36 C40 117.7(6) . . ?
C40 C36 C31 120.3(6) . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(6) . . ?
C38 C37 H37 119.4 . . ?
N5 C38 C37 121.8(6) . . ?
N5 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
N5 C39 H39 117.4 . . ?
N5 C39 C40 125.2(6) . . ?
C40 C39 H39 117.4 . . ?
C36 C40 H40 120.9 . . ?
C39 C40 C36 118.2(7) . . ?
C39 C40 H40 120.9 . . ?
C42 C41 C35 122.5(5) . . ?
C42 C41 C45 117.6(5) . . ?
C45 C41 C35 119.8(5) . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.4(5) . . ?
C43 C42 H42 120.3 . . ?
N6 C43 C42 123.5(5) . . ?
N6 C43 H43 118.3 . . ?
C42 C43 H43 118.3 . . ?
N6 C44 H44 118.4 . . ?
N6 C44 C45 123.3(5) . . ?
C45 C44 H44 118.4 . . ?
C41 C45 C44 118.8(5) . . ?
C41 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C47 C46 C33 121.3(6) . . ?
C47 C46 C51 117.8(6) . . ?
C51 C46 C33 120.9(6) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.1(7) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.8(6) . . ?
C49 C48 H48 119.6 . . ?
O2 C49 C48 117.2(7) . . ?
O2 C49 C50 123.5(7) . . ?
C48 C49 C50 119.4(7) . . ?
C49 C50 H50 120.7 . . ?
C51 C50 C49 118.6(7) . . ?
C51 C50 H50 120.7 . . ?
C46 C51 H51 118.8 . . ?
C50 C51 C46 122.3(6) . . ?
C50 C51 H51 118.8 . . ?
O2 C52 H52A 109.6 . . ?
O2 C52 H52B 109.6 . . ?
O2 C52 C53 110.3(8) . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
C52 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
C52 C53 C54 114.4(11) . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C53 C54 H54A 110.0 . . ?
C53 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
C55 C54 C53 108.4(13) . . ?
C55 C54 H54A 110.0 . . ?
C55 C54 H54B 110.0 . . ?
C54 C55 H55A 110.2 . . ?
C54 C55 H55B 110.2 . . ?
C54 C55 C56 107.5(18) . . ?
H55A C55 H55B 108.5 . . ?
C56 C55 H55A 110.2 . . ?
C56 C55 H55B 110.2 . . ?
C55 C56 H56A 108.0 . . ?
C55 C56 H56B 108.0 . . ?
C55 C56 C57 117(2) . . ?
H56A C56 H56B 107.2 . . ?
C57 C56 H56A 108.0 . . ?
C57 C56 H56B 108.0 . . ?
C56 C57 H57A 106.1 . . ?
C56 C57 H57B 106.1 . . ?
H57A C57 H57B 106.3 . . ?
C58 C57 C56 125(3) . . ?
C58 C57 H57A 106.1 . . ?
C58 C57 H57B 106.1 . . ?
C57 C58 H58A 93.7 . . ?
C57 C58 H58B 93.7 . . ?
C57 C58 C59 168(4) . . ?
H58A C58 H58B 103.1 . . ?
C59 C58 H58A 93.7 . . ?
C59 C58 H58B 93.7 . . ?
C58 C59 H59A 102.8 . . ?
C58 C59 H59B 102.8 . . ?
H59A C59 H59B 105.0 . . ?
C60 C59 C58 137(4) . . ?
C60 C59 H59A 102.8 . . ?
C60 C59 H59B 102.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N7 C61 C62 123.1(5) . . ?
N7 C61 C66 114.7(5) . . ?
C62 C61 C66 122.1(5) . . ?
C61 C62 H62 120.5 . . ?
C61 C62 C63 119.0(5) . . ?
C63 C62 H62 120.5 . . ?
C62 C63 C76 122.5(5) . . ?
C64 C63 C62 117.6(5) . . ?
C64 C63 C76 119.9(5) . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0(5) . . ?
C65 C64 H64 120.0 . . ?
N7 C65 C64 122.7(5) . . ?
N7 C65 C71 115.9(5) . . ?
C64 C65 C71 121.4(5) . . ?
C67 C66 C61 120.3(5) . . ?
C67 C66 C70 117.7(5) . . ?
C70 C66 C61 121.9(5) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.7(5) . . ?
C68 C67 H67 120.1 . . ?
N8 C68 C67 121.5(5) . . ?
N8 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
N8 C69 H69 118.6 . . ?
N8 C69 C70 122.9(5) . . ?
C70 C69 H69 118.6 . . ?
C66 C70 H70 120.4 . . ?
C69 C70 C66 119.1(5) . . ?
C69 C70 H70 120.4 . . ?
C72 C71 C65 122.9(5) . . ?
C72 C71 C75 116.0(5) . . ?
C75 C71 C65 120.9(5) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.2(5) . . ?
C73 C72 H72 119.9 . . ?
N9 C73 C72 123.6(5) . . ?
N9 C73 H73 118.2 . . ?
C72 C73 H73 118.2 . . ?
N9 C74 H74 118.2 . . ?
N9 C74 C75 123.5(5) . . ?
C75 C74 H74 118.2 . . ?
C71 C75 H75 120.3 . . ?
C74 C75 C71 119.3(5) . . ?
C74 C75 H75 120.3 . . ?
C77 C76 C63 122.0(6) . . ?
C81 C76 C63 120.4(6) . . ?
C81 C76 C77 117.6(6) . . ?
C76 C77 H77 119.6 . . ?
C76 C77 C78 120.8(7) . . ?
C78 C77 H77 119.6 . . ?
C77 C78 H78 120.5 . . ?
C79 C78 C77 119.1(8) . . ?
C79 C78 H78 120.5 . . ?
O3 C79 C78 124.3(8) . . ?
O3 C79 C80 114.4(8) . . ?
C78 C79 C80 121.4(7) . . ?
C79 C80 H80 120.4 . . ?
C79 C80 C81 119.2(8) . . ?
C81 C80 H80 120.4 . . ?
C76 C81 H81 119.0 . . ?
C80 C81 C76 121.9(8) . . ?
C80 C81 H81 119.0 . . ?
O3 C82 H82A 110.7 . . ?
O3 C82 H82B 110.7 . . ?
O3 C82 C83 105.4(10) . . ?
H82A C82 H82B 108.8 . . ?
C83 C82 H82A 110.7 . . ?
C83 C82 H82B 110.7 . . ?
C82 C83 H83A 109.4 . . ?
C82 C83 H83B 109.4 . . ?
C82 C83 C84 111.2(9) . . ?
H83A C83 H83B 108.0 . . ?
C84 C83 H83A 109.4 . . ?
C84 C83 H83B 109.4 . . ?
C83 C84 H84A 109.2 . . ?
C83 C84 H84B 109.2 . . ?
C83 C84 C85 112.2(12) . . ?
H84A C84 H84B 107.9 . . ?
C85 C84 H84A 109.2 . . ?
C85 C84 H84B 109.2 . . ?
C84 C85 H85A 108.9 . . ?
C84 C85 H85B 108.9 . . ?
H85A C85 H85B 107.7 . . ?
C86 C85 C84 113.3(12) . . ?
C86 C85 H85A 108.9 . . ?
C86 C85 H85B 108.9 . . ?
C85 C86 H86A 108.9 . . ?
C85 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
C87 C86 C85 113.4(11) . . ?
C87 C86 H86A 108.9 . . ?
C87 C86 H86B 108.9 . . ?
C86 C87 H87A 108.3 . . ?
C86 C87 H87B 108.3 . . ?
H87A C87 H87B 107.4 . . ?
C88 C87 C86 115.9(12) . . ?
C88 C87 H87A 108.3 . . ?
C88 C87 H87B 108.3 . . ?
C87 C88 H88A 109.3 . . ?
C87 C88 H88B 109.3 . . ?
C87 C88 C89 111.7(10) . . ?
H88A C88 H88B 107.9 . . ?
C89 C88 H88A 109.3 . . ?
C89 C88 H88B 109.3 . . ?
C88 C89 H89A 109.2 . . ?
C88 C89 H89B 109.2 . . ?
C88 C89 C90 112.0(11) . . ?
H89A C89 H89B 107.9 . . ?
C90 C89 H89A 109.2 . . ?
C90 C89 H89B 109.2 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N10 C91 C92 122.6(5) . . ?
N10 C91 C96 116.6(5) . . ?
C92 C91 C96 120.8(5) . . ?
C91 C92 H92 119.9 . . ?
C91 C92 C93 120.2(5) . . ?
C93 C92 H92 119.9 . . ?
C92 C93 C94 117.3(5) . . ?
C92 C93 C106 120.7(5) . . ?
C94 C93 C106 122.0(5) . . ?
C93 C94 H94 120.4 . . ?
C95 C94 C93 119.2(5) . . ?
C95 C94 H94 120.4 . . ?
N10 C95 C94 123.0(5) . . ?
N10 C95 C101 116.0(5) . . ?
C94 C95 C101 121.0(5) . . ?
C97 C96 C91 122.1(5) . . ?
C100 C96 C91 121.0(5) . . ?
C100 C96 C97 116.8(5) . . ?
C96 C97 H97 120.2 . . ?
C98 C97 C96 119.7(5) . . ?
C98 C97 H97 120.2 . . ?
N12 C98 C97 123.7(5) . . ?
N12 C98 H98 118.2 . . ?
C97 C98 H98 118.2 . . ?
N12 C99 H99 118.2 . . ?
N12 C99 C100 123.5(5) . . ?
C100 C99 H99 118.2 . . ?
C96 C100 C99 120.2(5) . . ?
C96 C100 H100 119.9 . . ?
C99 C100 H100 119.9 . . ?
C102 C101 C95 122.6(5) . . ?
C102 C101 C105 116.2(5) . . ?
C105 C101 C95 121.1(5) . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0(5) . . ?
C103 C102 H102 120.0 . . ?
N11 C103 C102 123.2(5) . . ?
N11 C103 H103 118.4 . . ?
C102 C103 H103 118.4 . . ?
N11 C104 H104 117.8 . . ?
N11 C104 C105 124.4(6) . . ?
C105 C104 H104 117.8 . . ?
C101 C105 H105 120.3 . . ?
C104 C105 C101 119.4(6) . . ?
C104 C105 H105 120.3 . . ?
C107 C106 C93 120.2(5) . . ?
C111 C106 C93 121.5(5) . . ?
C111 C106 C107 118.4(5) . . ?
C106 C107 H107 119.4 . . ?
C108 C107 C106 121.2(6) . . ?
C108 C107 H107 119.4 . . ?
C107 C108 H108 120.0 . . ?
C107 C108 C109 120.0(6) . . ?
C109 C108 H108 120.0 . . ?
C108 C109 C110 119.9(5) . . ?
O4 C109 C108 116.1(5) . . ?
O4 C109 C110 124.1(6) . . ?
C109 C110 H110 120.7 . . ?
C111 C110 C109 118.7(5) . . ?
C111 C110 H110 120.7 . . ?
C106 C111 C110 121.9(5) . . ?
C106 C111 H111 119.1 . . ?
C110 C111 H111 119.1 . . ?
C109 O4 C112 117.3(5) . . ?
O4 C112 H11A 110.1 . . ?
O4 C112 H11B 110.1 . . ?
O4 C112 C113 108.1(6) . . ?
H11A C112 H11B 108.4 . . ?
C113 C112 H11A 110.1 . . ?
C113 C112 H11B 110.1 . . ?
C112 C113 H11C 108.8 . . ?
C112 C113 H11D 108.8 . . ?
H11C C113 H11D 107.7 . . ?
C114 C113 C112 113.9(8) . . ?
C114 C113 H11C 108.8 . . ?
C114 C113 H11D 108.8 . . ?
C113 C114 H11E 108.1 . . ?
C113 C114 H11F 108.1 . . ?
H11E C114 H11F 107.3 . . ?
C115 C114 C113 117.0(11) . . ?
C115 C114 H11E 108.1 . . ?
C115 C114 H11F 108.1 . . ?
C114 C115 H11G 110.5 . . ?
C114 C115 H11H 110.5 . . ?
C114 C115 C116 106.2(12) . . ?
H11G C115 H11H 108.7 . . ?
C116 C115 H11G 110.5 . . ?
C116 C115 H11H 110.5 . . ?
C115 C116 H11I 110.6 . . ?
C115 C116 H11J 110.6 . . ?
H11I C116 H11J 108.7 . . ?
C117 C116 C115 105.8(11) . . ?
C117 C116 H11I 110.6 . . ?
C117 C116 H11J 110.6 . . ?
C116 C117 H11K 109.1 . . ?
C116 C117 H11L 109.1 . . ?
C116 C117 C118 112.6(12) . . ?
H11K C117 H11L 107.8 . . ?
C118 C117 H11K 109.1 . . ?
C118 C117 H11L 109.1 . . ?
C117 C118 H11M 110.7 . . ?
C117 C118 H11N 110.7 . . ?
C117 C118 C119 105.2(13) . . ?
H11M C118 H11N 108.8 . . ?
C119 C118 H11M 110.7 . . ?
C119 C118 H11N 110.7 . . ?
C118 C119 H11O 111.9 . . ?
C118 C119 H11P 111.9 . . ?
C118 C119 C120 99.2(16) . . ?
H11O C119 H11P 109.6 . . ?
C120 C119 H11O 111.9 . . ?
C120 C119 H11P 111.9 . . ?
N13 C121 S1 176.4(7) . . ?
N0AA C122 S3 178.7(7) . . ?
N15 C123 S4 175.9(12) . . ?
N16 C124 S5 178(2) . . ?
Cl1 C200 H200 107.2 . . ?
Cl1 C200 Cl2 112.2(4) . . ?
Cl1 C200 Cl3 111.5(4) . . ?
Cl2 C200 H200 107.2 . . ?
Cl3 C200 H200 107.2 . . ?
Cl3 C200 Cl2 111.0(5) . . ?
Cl5 C201 H201 107.1 . . ?
Cl5 C201 Cl6 119(2) . . ?
Cl5 C201 Cl4 107.2(18) . . ?
Cl6 C201 H201 107.1 . . ?
Cl4 C201 H201 107.1 . . ?
Cl4 C201 Cl6 109(2) . . ?
C260 O52 H52 109.5 . . ?
O52 C260 H26C 109.5 . . ?
O52 C260 H26D 109.5 . . ?
O52 C260 H26E 109.5 . . ?
H26C C260 H26D 109.5 . . ?
H26C C260 H26E 109.5 . . ?
H26D C260 H26E 109.5 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N11 C103 C102 176.6(5) . . . . ?
Co1 N11 C104 C105 -177.7(8) . . . . ?
Co1 N3 C13 C12 168.2(9) 4_454 . . . ?
Co1 N3 C14 C15 -168.7(6) 4_454 . . . ?
Co6 N9 C73 C72 166.0(5) 2_655 . . . ?
Co6 N9 C74 C75 -163.5(5) 2_655 . . . ?
Co6 N12 C98 C97 -167.7(4) . . . . ?
Co6 N12 C99 C100 168.9(5) . . . . ?
Co6 N6 C43 C42 177.4(4) . . . . ?
Co6 N6 C44 C45 -174.6(5) . . . . ?
Co6 N8 C68 C67 -176.4(4) . . . . ?
Co6 N8 C69 C70 176.4(5) . . . . ?
Co14 N5 C38 C37 -167.0(6) . . . . ?
Co14 N5 C39 C40 167.7(10) . . . . ?
Co14 N2 C8 C7 -172.3(5) . . . . ?
Co14 N2 C9 C10 174.8(5) . . . . ?
O3 C79 C80 C81 178.7(8) . . . . ?
O3 C82 C83 C84 77.2(13) . . . . ?
O2 C49 C50 C51 -178.7(7) . . . . ?
O2 C52 C53 C54 178.2(14) . . . . ?
N9 C74 C75 C71 -2.7(9) . . . . ?
N5 C39 C40 C36 -1.3(19) . . . . ?
N7 C61 C62 C63 -0.1(9) . . . . ?
N7 C61 C66 C67 -16.2(8) . . . . ?
N7 C61 C66 C70 161.2(5) . . . . ?
N7 C65 C71 C72 -172.6(6) . . . . ?
N7 C65 C71 C75 11.1(8) . . . . ?
N12 C99 C100 C96 -1.3(11) . . . . ?
N2 C9 C10 C6 -2.3(9) . . . . ?
N4 C31 C32 C33 -3.4(10) . . . . ?
N4 C31 C36 C37 3.8(10) . . . . ?
N4 C31 C36 C40 -177.9(8) . . . . ?
N4 C35 C41 C42 172.7(5) . . . . ?
N4 C35 C41 C45 -2.6(8) . . . . ?
N11 C104 C105 C101 2.5(16) . . . . ?
N10 C91 C92 C93 -0.7(9) . . . . ?
N10 C91 C96 C97 8.6(8) . . . . ?
N10 C91 C96 C100 -173.9(6) . . . . ?
N10 C95 C101 C102 171.9(6) . . . . ?
N10 C95 C101 C105 -4.2(9) . . . . ?
N1 C1 C2 C3 -2.0(9) . . . . ?
N1 C1 C6 C7 -4.8(8) . . . . ?
N1 C1 C6 C10 172.3(5) . . . . ?
N1 C5 C11 C12 -178.9(8) . . . . ?
N1 C5 C11 C15 3.4(10) . . . . ?
N6 C44 C45 C41 -1.8(9) . . . . ?
N3 C14 C15 C11 -1.1(12) . . . . ?
N8 C69 C70 C66 0.7(10) . . . . ?
C1 N1 C5 C4 1.1(9) . . . . ?
C1 N1 C5 C11 -178.1(5) . . . . ?
C1 C2 C3 C4 2.2(8) . . . . ?
C1 C2 C3 C16 178.9(6) . . . . ?
C1 C6 C7 C8 176.9(5) . . . . ?
C1 C6 C10 C9 -174.8(5) . . . . ?
C2 C1 C6 C7 176.2(5) . . . . ?
C2 C1 C6 C10 -6.7(8) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C2 C3 C16 C17 -31.5(9) . . . . ?
C2 C3 C16 C21 147.3(6) . . . . ?
C3 C4 C5 N1 -0.7(9) . . . . ?
C3 C4 C5 C11 178.3(6) . . . . ?
C3 C16 C17 C18 179.9(6) . . . . ?
C3 C16 C21 C20 -179.2(6) . . . . ?
C4 C3 C16 C17 145.0(6) . . . . ?
C4 C3 C16 C21 -36.2(9) . . . . ?
C4 C5 C11 C12 2.0(11) . . . . ?
C4 C5 C11 C15 -175.7(7) . . . . ?
C5 N1 C1 C2 0.3(8) . . . . ?
C5 N1 C1 C6 -178.7(5) . . . . ?
C5 C11 C12 C13 -173.9(9) . . . . ?
C5 C11 C15 C14 173.4(7) . . . . ?
C6 C1 C2 C3 176.9(5) . . . . ?
C6 C7 C8 N2 -2.2(10) . . . . ?
C7 C6 C10 C9 2.4(8) . . . . ?
C8 N2 C9 C10 -0.1(9) . . . . ?
C9 N2 C8 C7 2.4(9) . . . . ?
C10 C6 C7 C8 -0.4(8) . . . . ?
C11 C12 C13 N3 2.5(19) . . . . ?
C12 C11 C15 C14 -4.4(11) . . . . ?
C13 N3 C14 C15 7.3(14) . . . . ?
C14 N3 C13 C12 -8.0(18) . . . . ?
C15 C11 C12 C13 3.9(15) . . . . ?
C16 C3 C4 C5 -177.6(6) . . . . ?
C16 C17 C18 C19 -1.5(11) . . . . ?
C17 C16 C21 C20 -0.4(10) . . . . ?
C17 C18 C19 C20 1.1(11) . . . . ?
C17 C18 C19 O1 179.6(7) . . . . ?
C18 C19 C20 C21 -0.4(11) . . . . ?
C18 C19 O1 C22 -1.0(12) . . . . ?
C19 C20 C21 C16 0.0(11) . . . . ?
C19 O1 C22 C23 -173.4(8) . . . . ?
C20 C19 O1 C22 177.6(8) . . . . ?
C21 C16 C17 C18 1.1(10) . . . . ?
O1 C19 C20 C21 -179.1(7) . . . . ?
O1 C22 C23 C24 -174.4(11) . . . . ?
C22 C23 C24 C25 -173.1(13) . . . . ?
C23 C24 C25 C26 -52(2) . . . . ?
C24 C25 C26 C27 173.4(16) . . . . ?
C25 C26 C27 C28 168.5(14) . . . . ?
C26 C27 C28 C29 76(2) . . . . ?
C27 C28 C29 C30 176.4(12) . . . . ?
C31 N4 C35 C34 1.4(9) . . . . ?
C31 N4 C35 C41 -178.0(5) . . . . ?
C31 C32 C33 C34 3.4(10) . . . . ?
C31 C32 C33 C46 -177.6(6) . . . . ?
C31 C36 C37 C38 175.3(7) . . . . ?
C31 C36 C40 C39 -175.2(9) . . . . ?
C32 C31 C36 C37 -175.5(7) . . . . ?
C32 C31 C36 C40 2.9(12) . . . . ?
C32 C33 C34 C35 -1.2(9) . . . . ?
C32 C33 C46 C47 -32.7(9) . . . . ?
C32 C33 C46 C51 147.8(7) . . . . ?
C33 C34 C35 N4 -1.2(9) . . . . ?
C33 C34 C35 C41 178.1(5) . . . . ?
C33 C46 C47 C48 179.6(6) . . . . ?
C33 C46 C51 C50 -179.3(6) . . . . ?
C34 C33 C46 C47 146.2(6) . . . . ?
C34 C33 C46 C51 -33.3(9) . . . . ?
C34 C35 C41 C42 -6.7(9) . . . . ?
C34 C35 C41 C45 178.0(6) . . . . ?
C35 N4 C31 C32 1.0(10) . . . . ?
C35 N4 C31 C36 -178.3(6) . . . . ?
C35 C41 C42 C43 -172.3(5) . . . . ?
C35 C41 C45 C44 174.9(5) . . . . ?
C36 C31 C32 C33 175.8(6) . . . . ?
C36 C37 C38 N5 1.0(12) . . . . ?
C37 C36 C40 C39 3.2(15) . . . . ?
C38 N5 C39 C40 -0.8(16) . . . . ?
C39 N5 C38 C37 1.0(12) . . . . ?
C40 C36 C37 C38 -3.1(12) . . . . ?
C41 C42 C43 N6 -3.6(9) . . . . ?
C42 C41 C45 C44 -0.6(9) . . . . ?
C43 N6 C44 C45 1.4(8) . . . . ?
C44 N6 C43 C42 1.3(8) . . . . ?
C45 C41 C42 C43 3.1(9) . . . . ?
C46 C33 C34 C35 179.9(6) . . . . ?
C46 C47 C48 C49 0.7(11) . . . . ?
C47 C46 C51 C50 1.2(10) . . . . ?
C47 C48 C49 O2 178.9(7) . . . . ?
C47 C48 C49 C50 -0.7(11) . . . . ?
C48 C49 C50 C51 0.9(10) . . . . ?
C49 O2 C52 C53 -178.8(9) . . . . ?
C49 C50 C51 C46 -1.2(11) . . . . ?
C51 C46 C47 C48 -0.9(10) . . . . ?
C52 O2 C49 C48 -179.9(7) . . . . ?
C52 O2 C49 C50 -0.3(11) . . . . ?
C52 C53 C54 C55 -180(2) . . . . ?
C53 C54 C55 C56 -164(2) . . . . ?
C54 C55 C56 C57 154(3) . . . . ?
C55 C56 C57 C58 114(4) . . . . ?
C56 C57 C58 C59 -161(17) . . . . ?
C57 C58 C59 C60 -77(20) . . . . ?
C61 N7 C65 C64 1.2(9) . . . . ?
C61 N7 C65 C71 -179.3(5) . . . . ?
C61 C62 C63 C64 0.2(9) . . . . ?
C61 C62 C63 C76 -178.5(6) . . . . ?
C61 C66 C67 C68 177.3(5) . . . . ?
C61 C66 C70 C69 -177.2(5) . . . . ?
C62 C61 C66 C67 168.0(6) . . . . ?
C62 C61 C66 C70 -14.6(9) . . . . ?
C62 C63 C64 C65 0.4(9) . . . . ?
C62 C63 C76 C77 -33.1(9) . . . . ?
C62 C63 C76 C81 146.5(7) . . . . ?
C63 C64 C65 N7 -1.1(10) . . . . ?
C63 C64 C65 C71 179.4(6) . . . . ?
C63 C76 C77 C78 179.5(7) . . . . ?
C63 C76 C81 C80 -179.9(7) . . . . ?
C64 C63 C76 C77 148.3(7) . . . . ?
C64 C63 C76 C81 -32.1(9) . . . . ?
C64 C65 C71 C72 6.9(9) . . . . ?
C64 C65 C71 C75 -169.4(6) . . . . ?
C65 N7 C61 C62 -0.6(8) . . . . ?
C65 N7 C61 C66 -176.3(5) . . . . ?
C65 C71 C72 C73 -174.6(6) . . . . ?
C65 C71 C75 C74 176.4(5) . . . . ?
C66 C61 C62 C63 175.4(5) . . . . ?
C66 C67 C68 N8 -0.7(9) . . . . ?
C67 C66 C70 C69 0.3(9) . . . . ?
C68 N8 C69 C70 -1.6(9) . . . . ?
C69 N8 C68 C67 1.6(9) . . . . ?
C70 C66 C67 C68 -0.2(9) . . . . ?
C71 C72 C73 N9 -0.8(11) . . . . ?
C72 C71 C75 C74 -0.1(9) . . . . ?
C73 N9 C74 C75 3.7(9) . . . . ?
C74 N9 C73 C72 -1.9(10) . . . . ?
C75 C71 C72 C73 1.8(9) . . . . ?
C76 C63 C64 C65 179.1(6) . . . . ?
C76 C77 C78 C79 -0.5(12) . . . . ?
C77 C76 C81 C80 -0.2(11) . . . . ?
C77 C78 C79 O3 -179.1(8) . . . . ?
C77 C78 C79 C80 1.5(13) . . . . ?
C78 C79 C80 C81 -1.9(13) . . . . ?
C79 O3 C82 C83 -179.9(8) . . . . ?
C79 C80 C81 C76 1.2(13) . . . . ?
C81 C76 C77 C78 -0.1(11) . . . . ?
C82 O3 C79 C78 1.5(14) . . . . ?
C82 O3 C79 C80 -179.1(9) . . . . ?
C82 C83 C84 C85 -143.6(11) . . . . ?
C83 C84 C85 C86 -62.0(13) . . . . ?
C84 C85 C86 C87 179.7(10) . . . . ?
C85 C86 C87 C88 -177.6(9) . . . . ?
C86 C87 C88 C89 165.0(9) . . . . ?
C87 C88 C89 C90 176.0(9) . . . . ?
C91 N10 C95 C94 0.7(9) . . . . ?
C91 N10 C95 C101 -177.8(5) . . . . ?
C91 C92 C93 C94 0.7(8) . . . . ?
C91 C92 C93 C106 179.2(5) . . . . ?
C91 C96 C97 C98 174.7(5) . . . . ?
C91 C96 C100 C99 -174.5(6) . . . . ?
C92 C91 C96 C97 -170.2(5) . . . . ?
C92 C91 C96 C100 7.3(9) . . . . ?
C92 C93 C94 C95 0.0(8) . . . . ?
C92 C93 C106 C107 -34.9(8) . . . . ?
C92 C93 C106 C111 145.1(6) . . . . ?
C93 C94 C95 N10 -0.7(9) . . . . ?
C93 C94 C95 C101 177.7(5) . . . . ?
C93 C106 C107 C108 179.2(6) . . . . ?
C93 C106 C111 C110 -178.3(6) . . . . ?
C94 C93 C106 C107 143.6(6) . . . . ?
C94 C93 C106 C111 -36.4(8) . . . . ?
C94 C95 C101 C102 -6.6(9) . . . . ?
C94 C95 C101 C105 177.3(7) . . . . ?
C95 N10 C91 C92 0.0(8) . . . . ?
C95 N10 C91 C96 -178.8(5) . . . . ?
C95 C101 C102 C103 -174.9(6) . . . . ?
C95 C101 C105 C104 173.9(8) . . . . ?
C96 C91 C92 C93 178.1(5) . . . . ?
C96 C97 C98 N12 0.8(9) . . . . ?
C97 C96 C100 C99 3.2(9) . . . . ?
C98 N12 C99 C100 -1.0(10) . . . . ?
C99 N12 C98 C97 1.2(9) . . . . ?
C100 C96 C97 C98 -3.0(8) . . . . ?
C101 C102 C103 N11 -0.2(11) . . . . ?
C102 C101 C105 C104 -2.4(12) . . . . ?
C103 N11 C104 C105 -1.2(15) . . . . ?
C104 N11 C103 C102 0.0(11) . . . . ?
C105 C101 C102 C103 1.4(10) . . . . ?
C106 C93 C94 C95 -178.6(5) . . . . ?
C106 C107 C108 C109 0.0(11) . . . . ?
C107 C106 C111 C110 1.7(9) . . . . ?
C107 C108 C109 C110 -0.1(10) . . . . ?
C107 C108 C109 O4 -178.7(6) . . . . ?
C108 C109 C110 C111 1.0(10) . . . . ?
C108 C109 O4 C112 173.2(7) . . . . ?
C109 C110 C111 C106 -1.8(10) . . . . ?
C109 O4 C112 C113 -172.7(7) . . . . ?
C110 C109 O4 C112 -5.2(10) . . . . ?
C111 C106 C107 C108 -0.8(10) . . . . ?
O4 C109 C110 C111 179.4(6) . . . . ?
O4 C112 C113 C114 162.2(9) . . . . ?
C112 C113 C114 C115 60.9(14) . . . . ?
C113 C114 C115 C116 68.3(18) . . . . ?
C114 C115 C116 C117 164.2(15) . . . . ?
C115 C116 C117 C118 -172.1(15) . . . . ?
C116 C117 C118 C119 -176.3(19) . . . . ?
C117 C118 C119 C120 141(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.132 0.132 0.500 150.9 81.8 ?
2 0.106 0.139 0.743 95.8 23.7 ?
3 0.139 0.106 0.257 95.8 23.7 ?
4 0.210 0.210 0.000 595.5 237.8 ?
5 0.290 0.710 0.250 595.5 238.5 ?
6 -0.290 0.290 0.750 595.5 238.0 ?
7 -0.210 0.790 0.500 595.5 238.1 ?
8 -0.106 0.861 0.243 95.8 23.5 ?
9 -0.139 0.894 0.757 95.8 23.7 ?
10 -0.132 0.868 0.000 150.9 81.7 ?
11 0.368 0.632 0.750 150.9 82.0 ?
12 0.361 0.606 0.993 95.8 23.6 ?
13 0.394 0.639 0.507 95.8 23.6 ?
14 0.606 0.361 0.007 95.8 23.7 ?
15 0.639 0.394 0.493 95.8 23.6 ?
16 0.632 0.368 0.250 150.9 82.1 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
