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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_Boro124
_database_code_depnum_ccdc_archive 'CCDC 1813039'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;
_audit_creation_date             2017-09-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H62 Fe N5 O4 S2'
_chemical_formula_sum            'C52 H62 Fe N5 O4 S2'
_chemical_formula_weight         941.03
_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'
Fe Fe 0.3463 0.8444 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.175(2)
_cell_length_b                   16.218(3)
_cell_length_c                   16.588(3)
_cell_angle_alpha                84.402(6)
_cell_angle_beta                 81.108(7)
_cell_angle_gamma                76.300(7)
_cell_volume                     2622.3(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7415
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      24.872
_cell_measurement_theta_min      2.188
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.0265
_exptl_absorpt_correction_T_min  0.0099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1432 before and 0.0719 after correction. The Ratio of minimum to maximum transmission is 0.3736. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Bluish Purple'
_exptl_crystal_colour_modifier   Bluish
_exptl_crystal_colour_primary    Purple
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Blade
_exptl_crystal_F_000             998
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42428
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.641
_diffrn_reflns_theta_min         1.245
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6796
_reflns_number_total             9674
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         9674
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0961
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0984P)²+14.3469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.2653
_refine_special_details          
;
 Refined as a 4-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9575(17)
 0.0134(9) 0.0168(10) 0.0123(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C47B) = Uanis(C47)
4. Rigid body (RIGU) restrains
 C41, C47, C47B, C48, C48B, C49, C49B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C47B)=Sof(H47B)=Sof(C48B)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49B)=
 Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(1)
 Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=
 Sof(H49B)=Sof(H49C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C29(H29), C32(H32), C35(H35), C44(H44), C47(H47), C47B(H47B), C50(H50)
6.b Me refined with riding coordinates:
 C49B(H49D,H49E,H49F)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C27(H27), C40(H40), C42(H42)
6.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C48(H48A,H48B,H48C), C48B(H48D,H48E,H48F), C49(H49A,H49B,H49C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Fe1 Fe 0.34637(9) 0.58081(6) 0.29386(5) 0.0335(3) Uani 1 1 d . . . . .
S1 S 0.32254(18) 0.37825(12) 0.31571(10) 0.0393(4) Uani 1 1 d . . . . .
S2 S 0.08596(17) 0.73322(12) 0.27075(11) 0.0395(4) Uani 1 1 d . . . . .
O1 O 0.1925(5) 0.4216(3) 0.3535(3) 0.0448(12) Uani 1 1 d . . . . .
O2 O 0.3962(6) 0.3119(3) 0.3672(3) 0.0487(13) Uani 1 1 d . . . . .
O3 O -0.0053(5) 0.7208(3) 0.2176(3) 0.0454(12) Uani 1 1 d . . . . .
O4 O 0.0643(5) 0.6997(3) 0.3529(3) 0.0442(12) Uani 1 1 d . . . . .
N1 N 0.4404(5) 0.5720(3) 0.1794(3) 0.0299(11) Uani 1 1 d . . . . .
N2 N 0.4052(6) 0.4506(4) 0.2854(3) 0.0374(13) Uani 1 1 d . . . . .
N3 N 0.2400(5) 0.6887(4) 0.2358(3) 0.0379(13) Uani 1 1 d . . . . .
N4 N 0.2917(5) 0.5803(4) 0.4248(3) 0.0345(12) Uani 1 1 d . . . . .
N5 N 0.5138(5) 0.6136(4) 0.3359(3) 0.0345(12) Uani 1 1 d . . . . .
C1 C 0.4011(6) 0.6367(4) 0.1218(4) 0.0348(15) Uani 1 1 d . . . . .
C2 C 0.4508(7) 0.6406(5) 0.0387(4) 0.0408(16) Uani 1 1 d . . . . .
H2 H 0.522626 0.596014 0.017348 0.049 Uiso 1 1 calc R . . . .
C3 C 0.3980(7) 0.7075(5) -0.0128(4) 0.0467(18) Uani 1 1 d . . . . .
H3 H 0.433432 0.709530 -0.069205 0.056 Uiso 1 1 calc R . . . .
C4 C 0.2909(8) 0.7729(5) 0.0188(5) 0.0497(19) Uani 1 1 d . . . . .
H4 H 0.254561 0.820047 -0.016044 0.060 Uiso 1 1 calc R . . . .
C5 C 0.2395(7) 0.7688(5) 0.0993(5) 0.0453(17) Uani 1 1 d . . . . .
H5 H 0.166107 0.812966 0.119730 0.054 Uiso 1 1 calc R . . . .
C6 C 0.2917(7) 0.7011(5) 0.1528(4) 0.0383(16) Uani 1 1 d . . . . .
C7 C 0.5454(6) 0.4991(4) 0.1688(4) 0.0336(14) Uani 1 1 d . . . . .
C8 C 0.6636(7) 0.4880(5) 0.1132(4) 0.0379(15) Uani 1 1 d . . . . .
H8 H 0.677989 0.532975 0.074131 0.046 Uiso 1 1 calc R . . . .
C9 C 0.7611(7) 0.4122(5) 0.1139(4) 0.0456(18) Uani 1 1 d . . . . .
H9 H 0.840594 0.404802 0.074400 0.055 Uiso 1 1 calc R . . . .
C10 C 0.7427(7) 0.3467(5) 0.1725(4) 0.0460(18) Uani 1 1 d . . . . .
H10 H 0.810014 0.294997 0.173289 0.055 Uiso 1 1 calc R . . . .
C11 C 0.6258(7) 0.3572(5) 0.2297(4) 0.0418(16) Uani 1 1 d . . . . .
H11 H 0.614042 0.312628 0.269856 0.050 Uiso 1 1 calc R . . . .
C12 C 0.5277(6) 0.4310(5) 0.2285(4) 0.0361(15) Uani 1 1 d . . . . .
C13 C 0.1751(7) 0.5652(5) 0.4667(4) 0.0405(16) Uani 1 1 d . . . . .
H13 H 0.110336 0.552563 0.437068 0.049 Uiso 1 1 calc R . . . .
C14 C 0.1443(7) 0.5671(5) 0.5499(4) 0.0449(17) Uani 1 1 d . . . . .
H14 H 0.059115 0.557850 0.576908 0.054 Uiso 1 1 calc R . . . .
C15 C 0.2395(8) 0.5828(5) 0.5936(4) 0.0467(18) Uani 1 1 d . . . . .
H15 H 0.221999 0.583412 0.651544 0.056 Uiso 1 1 calc R . . . .
C16 C 0.3617(7) 0.5978(5) 0.5515(4) 0.0407(16) Uani 1 1 d . . . . .
H16 H 0.428523 0.608875 0.580485 0.049 Uiso 1 1 calc R . . . .
C17 C 0.3853(6) 0.5963(5) 0.4674(4) 0.0372(15) Uani 1 1 d . . . . .
C18 C 0.5088(7) 0.6167(4) 0.4171(4) 0.0365(15) Uani 1 1 d . . . . .
C19 C 0.6118(7) 0.6384(5) 0.4509(4) 0.0448(18) Uani 1 1 d . . . . .
H19 H 0.606606 0.639798 0.508488 0.054 Uiso 1 1 calc R . . . .
C20 C 0.7219(7) 0.6578(5) 0.3993(4) 0.0456(18) Uani 1 1 d . . . . .
H20 H 0.793707 0.672390 0.421232 0.055 Uiso 1 1 calc R . . . .
C21 C 0.7273(7) 0.6561(4) 0.3163(4) 0.0382(15) Uani 1 1 d . . . . .
H21 H 0.801961 0.669791 0.279874 0.046 Uiso 1 1 calc R . . . .
C22 C 0.6218(7) 0.6341(5) 0.2873(4) 0.0388(16) Uani 1 1 d . . . . .
H22 H 0.625115 0.633175 0.229870 0.047 Uiso 1 1 calc R . . . .
C23 C 0.2991(7) 0.3324(5) 0.2263(4) 0.0358(15) Uani 1 1 d . . . . .
C24 C 0.3588(7) 0.2478(5) 0.2069(4) 0.0435(17) Uani 1 1 d . . . . .
C25 C 0.3253(7) 0.2198(5) 0.1376(4) 0.0446(17) Uani 1 1 d . . . . .
H25 H 0.364879 0.162515 0.125305 0.054 Uiso 1 1 calc R . . . .
C26 C 0.2423(7) 0.2666(5) 0.0867(4) 0.0390(16) Uani 1 1 d . . . . .
C27 C 0.1849(7) 0.3525(5) 0.1058(4) 0.0394(16) Uani 1 1 d . . . . .
H27 H 0.124663 0.387279 0.071350 0.047 Uiso 1 1 calc R . . . .
C28 C 0.2127(6) 0.3881(4) 0.1724(4) 0.0346(15) Uani 1 1 d . . . . .
C29 C 0.4595(9) 0.1805(5) 0.2556(5) 0.054(2) Uani 1 1 d . . . . .
H29 H 0.489923 0.210518 0.296746 0.065 Uiso 1 1 calc R . . . .
C30 C 0.5838(10) 0.1368(6) 0.2018(6) 0.068(3) Uani 1 1 d . . . . .
H30A H 0.555870 0.110350 0.158527 0.101 Uiso 1 1 calc GR . . . .
H30B H 0.640551 0.092965 0.234492 0.101 Uiso 1 1 calc GR . . . .
H30C H 0.636280 0.178550 0.177109 0.101 Uiso 1 1 calc GR . . . .
C31 C 0.3838(11) 0.1155(7) 0.3017(7) 0.081(3) Uani 1 1 d . . . . .
H31A H 0.303515 0.144965 0.336999 0.121 Uiso 1 1 calc GR . . . .
H31B H 0.444590 0.075379 0.335171 0.121 Uiso 1 1 calc GR . . . .
H31C H 0.354611 0.084485 0.262376 0.121 Uiso 1 1 calc GR . . . .
C32 C 0.2054(8) 0.2332(6) 0.0134(5) 0.0495(19) Uani 1 1 d . . . . .
H32 H 0.258836 0.173248 0.008563 0.059 Uiso 1 1 calc R . . . .
C33 C 0.0532(8) 0.2320(7) 0.0246(6) 0.066(3) Uani 1 1 d . . . . .
H33A H 0.030208 0.199866 0.075841 0.099 Uiso 1 1 calc GR . . . .
H33B H 0.034039 0.205049 -0.021305 0.099 Uiso 1 1 calc GR . . . .
H33C H -0.001680 0.290471 0.026295 0.099 Uiso 1 1 calc GR . . . .
C34 C 0.2415(11) 0.2833(6) -0.0658(5) 0.067(3) Uani 1 1 d . . . . .
H34A H 0.177996 0.339103 -0.067251 0.101 Uiso 1 1 calc GR . . . .
H34B H 0.234766 0.252271 -0.112269 0.101 Uiso 1 1 calc GR . . . .
H34C H 0.334919 0.290852 -0.068998 0.101 Uiso 1 1 calc GR . . . .
C35 C 0.1443(6) 0.4796(5) 0.1845(4) 0.0375(15) Uani 1 1 d . . . . .
H35 H 0.194507 0.502306 0.221419 0.045 Uiso 1 1 calc R . . . .
C36 C 0.1422(8) 0.5346(4) 0.1053(4) 0.0432(18) Uani 1 1 d . . . . .
H36A H 0.235177 0.527374 0.076121 0.065 Uiso 1 1 calc GR . . . .
H36B H 0.106192 0.594331 0.117311 0.065 Uiso 1 1 calc GR . . . .
H36C H 0.083835 0.517531 0.071235 0.065 Uiso 1 1 calc GR . . . .
C37 C -0.0046(7) 0.4883(6) 0.2246(5) 0.057(2) Uani 1 1 d . . . . .
H37A H -0.056792 0.470297 0.187271 0.086 Uiso 1 1 calc GR . . . .
H37B H -0.044738 0.547691 0.236493 0.086 Uiso 1 1 calc GR . . . .
H37C H -0.007219 0.452294 0.275587 0.086 Uiso 1 1 calc GR . . . .
C38 C 0.0709(7) 0.8448(5) 0.2758(5) 0.0478(18) Uani 1 1 d . . . . .
C39 C 0.1492(8) 0.8716(5) 0.3259(5) 0.054(2) Uani 1 1 d . . . . .
C40 C 0.1230(10) 0.9583(6) 0.3414(6) 0.067(2) Uani 1 1 d . . . . .
H40 H 0.177343 0.975928 0.375144 0.081 Uiso 1 1 calc R . . . .
C41 C 0.0202(10) 1.0189(6) 0.3090(7) 0.074(3) Uani 1 1 d . U . . .
C42 C -0.0509(9) 0.9923(6) 0.2537(7) 0.071(3) Uani 1 1 d . . . . .
H42 H -0.115043 1.033615 0.226448 0.085 Uiso 1 1 calc R . . . .
C43 C -0.0296(8) 0.9068(5) 0.2378(6) 0.057(2) Uani 1 1 d . . . . .
C44 C 0.2692(10) 0.8152(6) 0.3644(5) 0.064(2) Uani 1 1 d . . . . .
H44 H 0.270934 0.754967 0.354839 0.076 Uiso 1 1 calc R . . . .
C45 C 0.4030(9) 0.8357(7) 0.3179(7) 0.077(3) Uani 1 1 d . . . . .
H45A H 0.409986 0.825551 0.259940 0.115 Uiso 1 1 calc GR . . . .
H45B H 0.481380 0.799103 0.340989 0.115 Uiso 1 1 calc GR . . . .
H45C H 0.402423 0.895428 0.323302 0.115 Uiso 1 1 calc GR . . . .
C46 C 0.2527(14) 0.8218(7) 0.4552(6) 0.093(4) Uani 1 1 d . . . . .
H46A H 0.245259 0.880862 0.467035 0.139 Uiso 1 1 calc GR . . . .
H46B H 0.332123 0.785233 0.477252 0.139 Uiso 1 1 calc GR . . . .
H46C H 0.169810 0.803520 0.480695 0.139 Uiso 1 1 calc GR . . . .
C47 C -0.015(2) 1.1135(12) 0.3184(11) 0.067(4) Uani 0.676(17) 1 d . U P A 1
H47 H 0.032867 1.123601 0.363824 0.081 Uiso 0.676(17) 1 calc R . P A 1
C47B C -0.021(5) 1.110(3) 0.353(2) 0.067(4) Uani 0.324(17) 1 d . U P A 2
H47B H -0.122376 1.123846 0.370094 0.081 Uiso 0.324(17) 1 calc R . P A 2
C48 C 0.026(2) 1.1692(14) 0.2452(16) 0.110(7) Uani 0.676(17) 1 d . U P A 1
H48A H 0.123332 1.148903 0.225492 0.165 Uiso 0.676(17) 1 calc GR . P A 1
H48B H 0.009448 1.227935 0.260753 0.165 Uiso 0.676(17) 1 calc GR . P A 1
H48C H -0.027937 1.166991 0.201763 0.165 Uiso 0.676(17) 1 calc GR . P A 1
C48B C 0.009(5) 1.162(3) 0.291(2) 0.084(9) Uani 0.324(17) 1 d . U P A 2
H48D H 0.105949 1.144908 0.269713 0.126 Uiso 0.324(17) 1 calc GR . P A 2
H48E H -0.011325 1.220054 0.309071 0.126 Uiso 0.324(17) 1 calc GR . P A 2
H48F H -0.046022 1.160494 0.247637 0.126 Uiso 0.324(17) 1 calc GR . P A 2
C49 C -0.1696(18) 1.1506(11) 0.3425(10) 0.088(5) Uani 0.676(17) 1 d . U P A 1
H49A H -0.217268 1.152877 0.295052 0.131 Uiso 0.676(17) 1 calc GR . P A 1
H49B H -0.183487 1.208059 0.360810 0.131 Uiso 0.676(17) 1 calc GR . P A 1
H49C H -0.205858 1.114206 0.386884 0.131 Uiso 0.676(17) 1 calc GR . P A 1
C49B C 0.047(4) 1.121(2) 0.423(2) 0.082(9) Uani 0.324(17) 1 d . U P A 2
H49D H 0.024632 1.082261 0.469437 0.123 Uiso 0.324(17) 1 calc R . P A 2
H49E H 0.145873 1.109133 0.406816 0.123 Uiso 0.324(17) 1 calc R . P A 2
H49F H 0.014711 1.180003 0.439064 0.123 Uiso 0.324(17) 1 calc R . P A 2
C50 C -0.1175(9) 0.8894(6) 0.1769(6) 0.064(2) Uani 1 1 d . . . . .
H50 H -0.074041 0.832806 0.154448 0.076 Uiso 1 1 calc R . . . .
C51 C -0.1299(11) 0.9581(7) 0.1047(7) 0.080(3) Uani 1 1 d . . . . .
H51A H -0.172209 1.013944 0.125832 0.120 Uiso 1 1 calc GR . . . .
H51B H -0.186392 0.944724 0.067176 0.120 Uiso 1 1 calc GR . . . .
H51C H -0.038757 0.958879 0.075417 0.120 Uiso 1 1 calc GR . . . .
C52 C -0.2588(9) 0.8853(6) 0.2235(7) 0.077(3) Uani 1 1 d . . . . .
H52A H -0.249252 0.838162 0.265502 0.115 Uiso 1 1 calc GR . . . .
H52B H -0.317685 0.876240 0.185246 0.115 Uiso 1 1 calc GR . . . .
H52C H -0.299736 0.938851 0.249535 0.115 Uiso 1 1 calc GR . . . .


_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
Fe1 N1 1.992(5) . ?
Fe1 N2 2.066(6) . ?
Fe1 N3 2.064(6) . ?
Fe1 N4 2.157(5) . ?
Fe1 N5 2.132(5) . ?
S1 O1 1.423(5) . ?
S1 O2 1.445(5) . ?
S1 N2 1.600(6) . ?
S1 C23 1.793(6) . ?
S2 O3 1.434(5) . ?
S2 O4 1.421(5) . ?
S2 N3 1.606(5) . ?
S2 C38 1.788(8) . ?
N1 C1 1.377(8) . ?
N1 C7 1.399(8) . ?
N2 C12 1.433(8) . ?
N3 C6 1.408(9) . ?
N4 C13 1.341(9) . ?
N4 C17 1.355(8) . ?
N5 C18 1.345(8) . ?
N5 C22 1.346(8) . ?
C1 C2 1.393(9) . ?
C1 C6 1.404(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.357(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(10) . ?
C7 C8 1.384(9) . ?
C7 C12 1.434(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.367(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.368(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(9) . ?
C17 C18 1.484(9) . ?
C18 C19 1.390(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(10) . ?
C23 C28 1.448(9) . ?
C24 C25 1.392(10) . ?
C24 C29 1.565(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.339(10) . ?
C26 C27 1.424(10) . ?
C26 C32 1.510(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(9) . ?
C28 C35 1.501(10) . ?
C29 H29 1.0000 . ?
C29 C30 1.500(12) . ?
C29 C31 1.527(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.535(11) . ?
C32 C34 1.518(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.514(9) . ?
C35 C37 1.538(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.398(11) . ?
C38 C43 1.430(11) . ?
C39 C40 1.410(12) . ?
C39 C44 1.528(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(14) . ?
C41 C42 1.409(14) . ?
C41 C47 1.51(2) . ?
C41 C47B 1.64(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(12) . ?
C43 C50 1.535(12) . ?
C44 H44 1.0000 . ?
C44 C45 1.550(13) . ?
C44 C46 1.501(13) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 1.0000 . ?
C47 C48 1.51(3) . ?
C47 C49 1.55(3) . ?
C47B H47B 1.0000 . ?
C47B C48B 1.32(5) . ?
C47B C49B 1.49(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.554(14) . ?
C50 C52 1.537(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
N1 Fe1 N2 78.3(2) . . ?
N1 Fe1 N3 78.2(2) . . ?
N1 Fe1 N4 166.8(2) . . ?
N1 Fe1 N5 92.9(2) . . ?
N2 Fe1 N4 97.4(2) . . ?
N2 Fe1 N5 104.5(2) . . ?
N3 Fe1 N2 140.9(2) . . ?
N3 Fe1 N4 111.7(2) . . ?
N3 Fe1 N5 107.4(2) . . ?
N5 Fe1 N4 76.0(2) . . ?
O1 S1 O2 114.7(3) . . ?
O1 S1 N2 105.5(3) . . ?
O1 S1 C23 108.5(3) . . ?
O2 S1 N2 112.0(3) . . ?
O2 S1 C23 108.6(3) . . ?
N2 S1 C23 107.2(3) . . ?
O3 S2 N3 109.6(3) . . ?
O3 S2 C38 109.0(3) . . ?
O4 S2 O3 116.3(3) . . ?
O4 S2 N3 105.8(3) . . ?
O4 S2 C38 106.2(3) . . ?
N3 S2 C38 109.8(3) . . ?
C1 N1 Fe1 119.0(4) . . ?
C1 N1 C7 127.7(5) . . ?
C7 N1 Fe1 113.3(4) . . ?
S1 N2 Fe1 130.3(3) . . ?
C12 N2 Fe1 109.1(4) . . ?
C12 N2 S1 119.2(5) . . ?
S2 N3 Fe1 121.5(3) . . ?
C6 N3 Fe1 113.8(4) . . ?
C6 N3 S2 121.1(5) . . ?
C13 N4 Fe1 125.9(4) . . ?
C13 N4 C17 118.1(5) . . ?
C17 N4 Fe1 115.9(4) . . ?
C18 N5 Fe1 117.3(4) . . ?
C18 N5 C22 117.7(6) . . ?
C22 N5 Fe1 125.0(4) . . ?
N1 C1 C2 127.4(6) . . ?
N1 C1 C6 113.2(6) . . ?
C2 C1 C6 119.3(6) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(7) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(7) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(7) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(7) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 N3 115.8(6) . . ?
C5 C6 N3 125.7(6) . . ?
C5 C6 C1 118.4(6) . . ?
N1 C7 C12 113.0(5) . . ?
C8 C7 N1 128.3(6) . . ?
C8 C7 C12 118.5(6) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(7) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(7) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(7) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(7) . . ?
C12 C11 H11 119.8 . . ?
N2 C12 C7 113.9(6) . . ?
C11 C12 N2 125.8(7) . . ?
C11 C12 C7 120.2(6) . . ?
N4 C13 H13 118.2 . . ?
N4 C13 C14 123.6(6) . . ?
C14 C13 H13 118.2 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.5(7) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(6) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(6) . . ?
C17 C16 H16 120.2 . . ?
N4 C17 C16 121.2(6) . . ?
N4 C17 C18 115.4(6) . . ?
C16 C17 C18 123.3(6) . . ?
N5 C18 C17 115.3(6) . . ?
N5 C18 C19 122.0(6) . . ?
C19 C18 C17 122.8(6) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.7(6) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(7) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 121.0 . . ?
C20 C21 C22 118.1(7) . . ?
C22 C21 H21 121.0 . . ?
N5 C22 C21 123.6(6) . . ?
N5 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
C24 C23 S1 124.1(5) . . ?
C24 C23 C28 119.9(6) . . ?
C28 C23 S1 115.9(5) . . ?
C23 C24 C29 126.8(6) . . ?
C25 C24 C23 117.6(6) . . ?
C25 C24 C29 115.7(7) . . ?
C24 C25 H25 117.1 . . ?
C26 C25 C24 125.8(7) . . ?
C26 C25 H25 117.1 . . ?
C25 C26 C27 116.3(6) . . ?
C25 C26 C32 124.2(7) . . ?
C27 C26 C32 119.5(6) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 C26 123.2(6) . . ?
C28 C27 H27 118.4 . . ?
C23 C28 C35 125.8(6) . . ?
C27 C28 C23 117.1(6) . . ?
C27 C28 C35 117.0(6) . . ?
C24 C29 H29 108.2 . . ?
C30 C29 C24 112.7(7) . . ?
C30 C29 H29 108.2 . . ?
C30 C29 C31 110.5(8) . . ?
C31 C29 C24 109.1(7) . . ?
C31 C29 H29 108.2 . . ?
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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32 107.7 . . ?
C26 C32 C33 111.3(6) . . ?
C26 C32 C34 112.6(7) . . ?
C33 C32 H32 107.7 . . ?
C34 C32 H32 107.7 . . ?
C34 C32 C33 109.7(7) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 H35 108.6 . . ?
C28 C35 C36 113.0(5) . . ?
C28 C35 C37 110.8(6) . . ?
C36 C35 H35 108.6 . . ?
C36 C35 C37 107.3(6) . . ?
C37 C35 H35 108.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 S2 118.7(6) . . ?
C39 C38 C43 119.0(7) . . ?
C43 C38 S2 121.9(6) . . ?
C38 C39 C40 119.6(8) . . ?
C38 C39 C44 125.7(7) . . ?
C40 C39 C44 114.6(8) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 C39 122.2(9) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 C42 117.6(8) . . ?
C40 C41 C47 127.3(11) . . ?
C40 C41 C47B 114.4(16) . . ?
C42 C41 C47 114.6(10) . . ?
C42 C41 C47B 127.0(17) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.6(9) . . ?
C43 C42 H42 119.2 . . ?
C38 C43 C50 125.9(7) . . ?
C42 C43 C38 119.5(8) . . ?
C42 C43 C50 114.5(8) . . ?
C39 C44 H44 107.2 . . ?
C39 C44 C45 108.3(8) . . ?
C45 C44 H44 107.2 . . ?
C46 C44 C39 112.2(8) . . ?
C46 C44 H44 107.2 . . ?
C46 C44 C45 114.3(9) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 H47 107.1 . . ?
C41 C47 C49 113.3(15) . . ?
C48 C47 C41 117.0(15) . . ?
C48 C47 H47 107.1 . . ?
C48 C47 C49 104.6(16) . . ?
C49 C47 H47 107.1 . . ?
C41 C47B H47B 108.6 . . ?
C48B C47B C41 101(3) . . ?
C48B C47B H47B 108.6 . . ?
C48B C47B C49B 109(3) . . ?
C49B C47B C41 120(3) . . ?
C49B C47B H47B 108.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47B C49B H49D 109.5 . . ?
C47B C49B H49E 109.5 . . ?
C47B C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C43 C50 H50 108.6 . . ?
C43 C50 C51 111.9(8) . . ?
C43 C50 C52 108.2(8) . . ?
C51 C50 H50 108.6 . . ?
C52 C50 H50 108.6 . . ?
C52 C50 C51 111.0(8) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9575(17)
2 0.0134(9)
3 0.0168(10)
4 0.0123(11)

####################################################################### 
# 
# 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_asb406
_database_code_depnum_ccdc_archive 'CCDC 1813044'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H87 Co N6 O4.50 S2'
_chemical_formula_weight         1111.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.4061(12)
_cell_length_b                   10.7648(8)
_cell_length_c                   31.052(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.3044(9)
_cell_angle_gamma                90
_cell_volume                     5816.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.09

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    0.420
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7281
_exptl_absorpt_correction_T_max  0.8585
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66260
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.328
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12837
_reflns_number_gt                10318
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A brown crystal of approximate dimensions 0.075 x 0.105 x 454 mm was mounted on a glass 
fiber and transferred to a Bruker SMART APEX II diffractometer.  The APEX2 program package
 was used to determine the unit-cell parameters and for data collection (90 sec/frame scan 
time for a sphere of diffraction data).  The raw frame data was processed using SAINT and 
SADABS to yield the reflection data file.  Subsequent calculations were carried out using 
the SHELXTL program.  The diffraction symmetry was 2/m and the systematic absences were 
consistent with the monoclinic space group P21/n that was later determined to be correct.

The structure was solved by direct methods and refined on F2 by full-matrix least-squares 
techniques.  The analytical scattering factors for neutral atoms were used throughout the 
analysis.  Hydrogen atoms were included using a riding model.  Several atoms were disordered 
and included using multiple components with partial site-occupancy-factors.  It was necessary 
to restrain the distances within the tetraethylammonium ion.  There was one-half molecule of 
diethylether solvent present.  The solvent was located about an inversion center and was 
disordered.

Least-squares analysis yielded wR2 = 0.2053 and Goof = 1.046 for 682 variables refined against 
12837 data (0.78Å), R1 = 0.0718 for those 10318 data with I > 2.0sigma(I).  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1021P)²+18.0587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12837
_refine_ls_number_parameters     682
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.2053
_refine_ls_wR_factor_gt          0.1912
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.36467(2) 0.54235(4) 0.62117(2) 0.01547(13) Uani 1 1 d . . . . .
S1 S 0.51380(5) 0.43410(8) 0.67778(3) 0.02211(19) Uani 1 1 d . . . . .
S2 S 0.20832(4) 0.70347(8) 0.65106(3) 0.02099(19) Uani 1 1 d . . . . .
O1 O 0.53027(18) 0.5064(3) 0.71618(8) 0.0398(7) Uani 1 1 d . . . . .
O2 O 0.46137(16) 0.3323(3) 0.68221(10) 0.0378(7) Uani 1 1 d . . . . .
O3 O 0.22388(14) 0.8272(3) 0.66760(9) 0.0316(6) Uani 1 1 d . . . . .
O4 O 0.20926(14) 0.6060(3) 0.68335(7) 0.0286(6) Uani 1 1 d . . . . .
N1 N 0.41051(15) 0.6846(2) 0.59122(8) 0.0158(5) Uani 1 1 d . . . . .
N2 N 0.48127(15) 0.5231(2) 0.64046(8) 0.0170(5) Uani 1 1 d . . . . .
N3 N 0.26703(15) 0.6653(3) 0.61495(8) 0.0188(6) Uani 1 1 d . . . . .
N4 N 0.31327(17) 0.3946(3) 0.65603(10) 0.0274(7) Uani 1 1 d . . . . .
N5 N 0.34029(16) 0.4104(3) 0.57402(9) 0.0200(6) Uani 1 1 d . . . . .
C1 C 0.35899(18) 0.7578(3) 0.56764(10) 0.0157(6) Uani 1 1 d . . . . .
C2 C 0.37479(19) 0.8305(3) 0.53136(10) 0.0180(6) Uani 1 1 d . . . . .
H2A H 0.4257 0.8335 0.5211 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3172(2) 0.8984(3) 0.51011(10) 0.0211(7) Uani 1 1 d . . . . .
H3A H 0.3295 0.9476 0.4858 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2424(2) 0.8948(3) 0.52411(11) 0.0239(7) Uani 1 1 d . . . . .
H4A H 0.2035 0.9425 0.5100 0.029 Uiso 1 1 calc R U . . .
C5 C 0.22474(19) 0.8201(3) 0.55925(11) 0.0221(7) Uani 1 1 d . . . . .
H5A H 0.1732 0.8164 0.5686 0.027 Uiso 1 1 calc R U . . .
C6 C 0.28108(18) 0.7507(3) 0.58093(10) 0.0183(6) Uani 1 1 d . . . . .
C7 C 0.48669(17) 0.7114(3) 0.59887(9) 0.0151(6) Uani 1 1 d . . . . .
C8 C 0.52757(18) 0.8169(3) 0.58531(10) 0.0182(6) Uani 1 1 d . . . . .
H8A H 0.5022 0.8759 0.5672 0.022 Uiso 1 1 calc R U . . .
C9 C 0.60408(19) 0.8373(3) 0.59762(11) 0.0208(7) Uani 1 1 d . . . . .
H9A H 0.6300 0.9095 0.5880 0.025 Uiso 1 1 calc R U . . .
C10 C 0.64209(19) 0.7523(3) 0.62379(12) 0.0248(7) Uani 1 1 d . . . . .
H10A H 0.6945 0.7650 0.6318 0.030 Uiso 1 1 calc R U . . .
C11 C 0.60322(19) 0.6480(3) 0.63842(11) 0.0230(7) Uani 1 1 d . . . . .
H11A H 0.6297 0.5906 0.6566 0.028 Uiso 1 1 calc R U . . .
C12 C 0.52633(18) 0.6255(3) 0.62703(10) 0.0171(6) Uani 1 1 d . . . . .
C13 C 0.3041(2) 0.3912(5) 0.69878(12) 0.0376(10) Uani 1 1 d . . . . .
H13A H 0.3161 0.4635 0.7151 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2779(3) 0.2864(6) 0.72028(15) 0.0578(16) Uani 1 1 d . . . . .
H14A H 0.2734 0.2865 0.7507 0.069 Uiso 1 1 calc R U . . .
C15 C 0.2590(4) 0.1836(7) 0.6966(2) 0.084(3) Uani 1 1 d . . . . .
H15A H 0.2399 0.1115 0.7104 0.101 Uiso 1 1 calc R U . . .
C16 C 0.2678(4) 0.1852(6) 0.65256(19) 0.077(2) Uani 1 1 d . . . . .
H16A H 0.2547 0.1144 0.6357 0.092 Uiso 1 1 calc R U . . .
C17 C 0.2960(3) 0.2920(4) 0.63320(14) 0.0380(10) Uani 1 1 d . . . . .
C22 C 0.35468(19) 0.4292(3) 0.53230(11) 0.0222(7) Uani 1 1 d . . . . .
H22A H 0.3764 0.5062 0.5240 0.027 Uiso 1 1 calc R U . . .
C18 C 0.3097(2) 0.3017(3) 0.58633(13) 0.0292(8) Uani 1 1 d . . . . .
C19 C 0.2926(3) 0.2087(4) 0.55650(16) 0.0415(11) Uani 1 1 d . . . . .
H19A H 0.2714 0.1320 0.5656 0.050 Uiso 1 1 calc R U . . .
C20 C 0.3070(3) 0.2294(4) 0.51335(14) 0.0389(10) Uani 1 1 d . . . . .
H20A H 0.2947 0.1675 0.4925 0.047 Uiso 1 1 calc R U . . .
C21 C 0.3392(2) 0.3408(4) 0.50085(13) 0.0315(8) Uani 1 1 d . . . . .
H21A H 0.3503 0.3563 0.4715 0.038 Uiso 1 1 calc R U . . .
C23 C 0.60248(18) 0.3602(3) 0.66186(10) 0.0182(6) Uani 1 1 d . . . . .
C24 C 0.60490(18) 0.3070(3) 0.62027(10) 0.0165(6) Uani 1 1 d . . . . .
C25 C 0.67236(19) 0.2481(3) 0.60784(10) 0.0197(6) Uani 1 1 d . . . . .
H25A H 0.6749 0.2154 0.5795 0.024 Uiso 1 1 calc R U . . .
C26 C 0.73583(18) 0.2356(3) 0.63530(11) 0.0210(7) Uani 1 1 d . . . . .
C27 C 0.73083(19) 0.2849(3) 0.67666(11) 0.0222(7) Uani 1 1 d . . . . .
H27A H 0.7735 0.2754 0.6960 0.027 Uiso 1 1 calc R U . . .
C28 C 0.6659(2) 0.3475(3) 0.69094(10) 0.0222(7) Uani 1 1 d . . . . .
C29 C 0.53781(19) 0.3051(3) 0.58756(10) 0.0193(6) Uani 1 1 d . . . . .
H29A H 0.4919 0.3417 0.6016 0.023 Uiso 1 1 calc R U . . .
C30 C 0.5571(2) 0.3862(3) 0.54837(11) 0.0264(7) Uani 1 1 d . . . . .
H30A H 0.5612 0.4733 0.5573 0.040 Uiso 1 1 calc R U . . .
H30B H 0.5163 0.3779 0.5263 0.040 Uiso 1 1 calc R U . . .
H30C H 0.6060 0.3589 0.5365 0.040 Uiso 1 1 calc R U . . .
C31 C 0.51785(19) 0.1719(3) 0.57385(11) 0.0233(7) Uani 1 1 d . . . . .
H31A H 0.5038 0.1234 0.5992 0.035 Uiso 1 1 calc R U . . .
H31B H 0.5625 0.1337 0.5604 0.035 Uiso 1 1 calc R U . . .
H31C H 0.4745 0.1733 0.5531 0.035 Uiso 1 1 calc R U . . .
C32 C 0.80767(19) 0.1667(4) 0.62143(12) 0.0288(8) Uani 1 1 d . . . . .
H32A H 0.8449 0.1663 0.6464 0.035 Uiso 1 1 calc R U . . .
C33 C 0.7905(2) 0.0322(4) 0.60954(14) 0.0346(9) Uani 1 1 d . . . . .
H33A H 0.7662 -0.0093 0.6338 0.052 Uiso 1 1 calc R U . . .
H33B H 0.8385 -0.0105 0.6029 0.052 Uiso 1 1 calc R U . . .
H33C H 0.7557 0.0299 0.5843 0.052 Uiso 1 1 calc R U . . .
C34 C 0.8466(3) 0.2305(4) 0.58377(16) 0.0432(11) Uani 1 1 d . . . . .
H34A H 0.8599 0.3160 0.5918 0.065 Uiso 1 1 calc R U . . .
H34B H 0.8115 0.2314 0.5587 0.065 Uiso 1 1 calc R U . . .
H34C H 0.8935 0.1851 0.5767 0.065 Uiso 1 1 calc R U . . .
C35 C 0.6688(3) 0.3941(4) 0.73788(12) 0.0383(10) Uani 1 1 d . . . . .
H35A H 0.6137 0.4032 0.7459 0.046 Uiso 0.5 1 calc R U P A 1
H35B H 0.6404 0.4749 0.7384 0.046 Uiso 0.5 1 calc R U P B 2
C36 C 0.7021(3) 0.2932(6) 0.76940(19) 0.0339(12) Uiso 0.7 1 d . . P C 1
H36A H 0.6797 0.2122 0.7621 0.051 Uiso 0.7 1 calc R U P C 1
H36B H 0.6894 0.3149 0.7990 0.051 Uiso 0.7 1 calc R U P C 1
H36C H 0.7581 0.2893 0.7668 0.051 Uiso 0.7 1 calc R U P C 1
C37 C 0.7009(4) 0.5124(6) 0.7444(2) 0.0436(15) Uiso 0.7 1 d . . P C 1
H37A H 0.6715 0.5739 0.7276 0.065 Uiso 0.7 1 calc R U P C 1
H37B H 0.7544 0.5122 0.7351 0.065 Uiso 0.7 1 calc R U P C 1
H37C H 0.6994 0.5338 0.7751 0.065 Uiso 0.7 1 calc R U P C 1
C36B C 0.6405(6) 0.3257(10) 0.7672(3) 0.020(2) Uiso 0.3 1 d . . P C 2
H36D H 0.5856 0.3124 0.7611 0.030 Uiso 0.3 1 calc R U P C 2
H36E H 0.6471 0.3668 0.7952 0.030 Uiso 0.3 1 calc R U P C 2
H36F H 0.6671 0.2455 0.7679 0.030 Uiso 0.3 1 calc R U P C 2
C37B C 0.7641(6) 0.4267(11) 0.7509(4) 0.021(2) Uiso 0.3 1 d . . P C 2
H37D H 0.7882 0.4676 0.7264 0.031 Uiso 0.3 1 calc R U P C 2
H37E H 0.7914 0.3492 0.7576 0.031 Uiso 0.3 1 calc R U P C 2
H37F H 0.7667 0.4818 0.7760 0.031 Uiso 0.3 1 calc R U P C 2
C38 C 0.10944(18) 0.7016(3) 0.63077(10) 0.0197(7) Uani 1 1 d . . . . .
C39 C 0.05933(19) 0.8043(3) 0.63496(10) 0.0210(7) Uani 1 1 d . . . . .
C40 C -0.0195(2) 0.7839(3) 0.62756(11) 0.0225(7) Uani 1 1 d . . . . .
H40A H -0.0537 0.8515 0.6316 0.027 Uiso 1 1 calc R U . . .
C41 C -0.0501(2) 0.6714(3) 0.61479(11) 0.0250(7) Uani 1 1 d . . . . .
C42 C 0.0014(2) 0.5757(4) 0.60717(12) 0.0276(8) Uani 1 1 d . . . . .
H42A H -0.0180 0.4991 0.5963 0.033 Uiso 1 1 calc R U . . .
C43 C 0.0805(2) 0.5875(3) 0.61483(11) 0.0238(7) Uani 1 1 d . . . . .
C44 C 0.0831(2) 0.9370(4) 0.64643(16) 0.0371(10) Uani 1 1 d . . . . .
H44A H 0.1374 0.9522 0.6381 0.044 Uiso 1 1 calc R U . D 1
C45 C 0.0320(5) 1.0364(8) 0.6284(3) 0.0336(17) Uiso 0.5 1 d . . P E 1
H45A H -0.0186 1.0306 0.6414 0.050 Uiso 0.5 1 calc R U P E 1
H45B H 0.0266 1.0260 0.5971 0.050 Uiso 0.5 1 calc R U P E 1
H45C H 0.0546 1.1179 0.6348 0.050 Uiso 0.5 1 calc R U P E 1
C45B C 0.0493(6) 1.0250(11) 0.6075(4) 0.052(2) Uiso 0.5 1 d . . P E 2
H45D H 0.0782 1.1032 0.6071 0.077 Uiso 0.5 1 calc R U P E 2
H45E H -0.0051 1.0426 0.6123 0.077 Uiso 0.5 1 calc R U P E 2
H45F H 0.0546 0.9821 0.5799 0.077 Uiso 0.5 1 calc R U P E 2
C46 C 0.0744(3) 0.9593(6) 0.6948(2) 0.072(2) Uani 1 1 d . . . . .
H46A H 0.1061 0.8993 0.7110 0.108 Uiso 1 1 calc R U . . .
H46B H 0.0204 0.9489 0.7023 0.108 Uiso 1 1 calc R U . . .
H46C H 0.0912 1.0438 0.7020 0.108 Uiso 1 1 calc R U . . .
C47 C -0.1365(2) 0.6535(4) 0.60890(15) 0.0355(9) Uani 1 1 d . . . . .
H47A H -0.1616 0.7358 0.6136 0.043 Uiso 1 1 calc R U . . .
C48 C -0.1668(2) 0.5636(4) 0.64240(14) 0.0326(9) Uani 1 1 d . . . . .
H48A H -0.1549 0.5956 0.6713 0.049 Uiso 1 1 calc R U . . .
H48B H -0.1424 0.4823 0.6389 0.049 Uiso 1 1 calc R U . . .
H48C H -0.2226 0.5551 0.6385 0.049 Uiso 1 1 calc R U . . .
C49 C -0.1592(3) 0.6094(6) 0.56383(17) 0.0588(15) Uani 1 1 d . . . . .
H49A H -0.1434 0.6714 0.5427 0.088 Uiso 1 1 calc R U . . .
H49B H -0.2151 0.5983 0.5618 0.088 Uiso 1 1 calc R U . . .
H49C H -0.1338 0.5302 0.5580 0.088 Uiso 1 1 calc R U . . .
C50 C 0.1310(2) 0.4785(4) 0.60174(14) 0.0313(8) Uani 1 1 d . . . . .
H50A H 0.1827 0.4896 0.6159 0.038 Uiso 1 1 calc R U . . .
C51 C 0.1410(3) 0.4842(5) 0.55187(15) 0.0471(12) Uani 1 1 d . . . . .
H51A H 0.1726 0.4141 0.5427 0.071 Uiso 1 1 calc R U . . .
H51B H 0.1661 0.5624 0.5442 0.071 Uiso 1 1 calc R U . . .
H51C H 0.0904 0.4797 0.5374 0.071 Uiso 1 1 calc R U . . .
C52 C 0.0996(3) 0.3536(4) 0.6154(2) 0.0581(15) Uani 1 1 d . . . . .
H52A H 0.0964 0.3510 0.6469 0.087 Uiso 1 1 calc R U . . .
H52B H 0.1338 0.2874 0.6058 0.087 Uiso 1 1 calc R U . . .
H52C H 0.0483 0.3415 0.6025 0.087 Uiso 1 1 calc R U . . .
N6 N 0.4990(3) -0.0825(4) 0.73491(14) 0.0332(15) Uiso 0.5 1 d D . P F 1
C53 C 0.5533(4) -0.1919(6) 0.7414(2) 0.0372(19) Uiso 0.5 1 d D . P F 1
H53A H 0.6069 -0.1615 0.7407 0.045 Uiso 0.5 1 calc R U P F 1
H53B H 0.5458 -0.2509 0.7172 0.045 Uiso 0.5 1 calc R U P F 1
C54 C 0.5413(5) -0.2612(7) 0.7840(2) 0.0394(19) Uiso 0.5 1 d D . P F 1
H54A H 0.5763 -0.3323 0.7859 0.059 Uiso 0.5 1 calc R U P F 1
H54B H 0.4881 -0.2906 0.7851 0.059 Uiso 0.5 1 calc R U P F 1
H54C H 0.5518 -0.2048 0.8082 0.059 Uiso 0.5 1 calc R U P F 1
C55 C 0.5102(4) 0.0086(5) 0.77176(17) 0.0324(17) Uiso 0.5 1 d D . P F 1
H55A H 0.5657 0.0270 0.7753 0.039 Uiso 0.5 1 calc R U P F 1
H55B H 0.4931 -0.0309 0.7987 0.039 Uiso 0.5 1 calc R U P F 1
C56 C 0.4664(3) 0.1314(4) 0.76524(18) 0.0151(11) Uiso 0.5 1 d D . P F 1
H56A H 0.4893 0.1955 0.7839 0.023 Uiso 0.5 1 calc R U P F 1
H56B H 0.4124 0.1196 0.7726 0.023 Uiso 0.5 1 calc R U P F 1
H56C H 0.4695 0.1574 0.7351 0.023 Uiso 0.5 1 calc R U P F 1
C57 C 0.4157(3) -0.1243(9) 0.7353(3) 0.052(3) Uiso 0.5 1 d D . P F 1
H57A H 0.3827 -0.0559 0.7244 0.063 Uiso 0.5 1 calc R U P F 1
H57B H 0.4013 -0.1413 0.7654 0.063 Uiso 0.5 1 calc R U P F 1
C58 C 0.4000(5) -0.2411(8) 0.7080(3) 0.043(2) Uiso 0.5 1 d D . P F 1
H58A H 0.3477 -0.2705 0.7128 0.064 Uiso 0.5 1 calc R U P F 1
H58B H 0.4368 -0.3062 0.7163 0.064 Uiso 0.5 1 calc R U P F 1
H58C H 0.4056 -0.2210 0.6774 0.064 Uiso 0.5 1 calc R U P F 1
C59 C 0.5166(3) -0.0227(7) 0.69182(16) 0.0313(16) Uiso 0.5 1 d D . P F 1
H59A H 0.4792 0.0450 0.6861 0.038 Uiso 0.5 1 calc R U P F 1
H59B H 0.5099 -0.0854 0.6687 0.038 Uiso 0.5 1 calc R U P F 1
C60 C 0.5984(4) 0.0305(8) 0.6903(3) 0.042(2) Uiso 0.5 1 d D . P F 1
H60A H 0.6154 0.0315 0.6604 0.063 Uiso 0.5 1 calc R U P F 1
H60B H 0.6333 -0.0215 0.7077 0.063 Uiso 0.5 1 calc R U P F 1
H60C H 0.5987 0.1153 0.7017 0.063 Uiso 0.5 1 calc R U P F 1
N6B N 0.4638(4) -0.0764(5) 0.72698(18) 0.052(2) Uiso 0.5 1 d D . P G 2
C53B C 0.5303(5) -0.1517(12) 0.7459(3) 0.065(3) Uiso 0.5 1 d D . P G 2
H53C H 0.5791 -0.1092 0.7394 0.078 Uiso 0.5 1 calc R U P G 2
H53D H 0.5310 -0.2342 0.7318 0.078 Uiso 0.5 1 calc R U P G 2
C54B C 0.5255(7) -0.1698(13) 0.7949(3) 0.078(4) Uiso 0.5 1 d D . P G 2
H54D H 0.5707 -0.2160 0.8054 0.118 Uiso 0.5 1 calc R U P G 2
H54E H 0.4789 -0.2163 0.8015 0.118 Uiso 0.5 1 calc R U P G 2
H54F H 0.5241 -0.0885 0.8091 0.118 Uiso 0.5 1 calc R U P G 2
C55B C 0.4544(5) 0.0339(7) 0.7567(3) 0.050(2) Uiso 0.5 1 d D . P G 2
H55C H 0.4520 0.0036 0.7868 0.060 Uiso 0.5 1 calc R U P G 2
H55D H 0.4050 0.0755 0.7496 0.060 Uiso 0.5 1 calc R U P G 2
C56B C 0.5197(6) 0.1294(8) 0.7537(4) 0.073(3) Uiso 0.5 1 d D . P G 2
H56D H 0.4997 0.2127 0.7595 0.109 Uiso 0.5 1 calc R U P G 2
H56E H 0.5410 0.1271 0.7248 0.109 Uiso 0.5 1 calc R U P G 2
H56F H 0.5602 0.1093 0.7751 0.109 Uiso 0.5 1 calc R U P G 2
C57B C 0.3925(5) -0.1501(7) 0.7383(3) 0.050(2) Uiso 0.5 1 d D . P G 2
H57C H 0.3463 -0.1047 0.7277 0.061 Uiso 0.5 1 calc R U P G 2
H57D H 0.3896 -0.1565 0.7700 0.061 Uiso 0.5 1 calc R U P G 2
C58B C 0.3917(6) -0.2816(7) 0.7189(4) 0.057(3) Uiso 0.5 1 d D . P G 2
H58D H 0.3422 -0.3213 0.7243 0.085 Uiso 0.5 1 calc R U P G 2
H58E H 0.4332 -0.3309 0.7322 0.085 Uiso 0.5 1 calc R U P G 2
H58F H 0.3994 -0.2764 0.6878 0.085 Uiso 0.5 1 calc R U P G 2
C59B C 0.4742(4) -0.0610(12) 0.6789(2) 0.065(3) Uiso 0.5 1 d D . P G 2
H59C H 0.4938 -0.1399 0.6670 0.078 Uiso 0.5 1 calc R U P G 2
H59D H 0.5133 0.0040 0.6741 0.078 Uiso 0.5 1 calc R U P G 2
C60B C 0.3994(5) -0.0252(11) 0.6545(2) 0.059(3) Uiso 0.5 1 d D . P G 2
H60D H 0.4120 0.0203 0.6282 0.088 Uiso 0.5 1 calc R U P G 2
H60E H 0.3681 0.0276 0.6729 0.088 Uiso 0.5 1 calc R U P G 2
H60F H 0.3707 -0.1005 0.6468 0.088 Uiso 0.5 1 calc R U P G 2
O5 O -0.0221(3) 1.0559(5) 0.50131(17) 0.0721(13) Uiso 0.875 1 d . . P . .
C61 C 0.0320(4) 1.1612(6) 0.4945(2) 0.0640(15) Uiso 1 1 d . . . . .
H61A H 0.0698 1.1687 0.5187 0.077 Uiso 1 1 calc R U . . .
H61B H 0.0597 1.1520 0.4672 0.077 Uiso 1 1 calc R U . . .
C62 C -0.0200(6) 1.2658(9) 0.4930(3) 0.050(2) Uiso 0.5 1 d . . P . .
H62A H 0.0096 1.3430 0.4908 0.074 Uiso 1 1 calc R U . . .
H62B H -0.0500 1.2675 0.5193 0.074 Uiso 1 1 calc R U . . .
H62C H -0.0548 1.2579 0.4679 0.074 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.970(3) . ?
Co1 N5 2.077(3) . ?
Co1 N2 2.113(3) . ?
Co1 N4 2.132(3) . ?
Co1 N3 2.159(3) . ?
S1 O2 1.435(3) . ?
S1 O1 1.447(3) . ?
S1 N2 1.598(3) . ?
S1 C23 1.815(3) . ?
S2 O4 1.451(3) . ?
S2 O3 1.451(3) . ?
S2 N3 1.588(3) . ?
S2 C38 1.819(3) . ?
N1 C7 1.372(4) . ?
N1 C1 1.389(4) . ?
N2 C12 1.421(4) . ?
N3 C6 1.426(4) . ?
N4 C13 1.341(5) . ?
N4 C17 1.343(6) . ?
N5 C22 1.340(4) . ?
N5 C18 1.344(5) . ?
C1 C2 1.404(4) . ?
C1 C6 1.429(4) . ?
C2 C3 1.394(5) . ?
C3 C4 1.383(5) . ?
C4 C5 1.395(5) . ?
C5 C6 1.394(5) . ?
C7 C8 1.409(4) . ?
C7 C12 1.439(4) . ?
C8 C9 1.395(5) . ?
C9 C10 1.382(5) . ?
C10 C11 1.393(5) . ?
C11 C12 1.398(5) . ?
C13 C14 1.393(6) . ?
C14 C15 1.364(10) . ?
C15 C16 1.381(9) . ?
C16 C17 1.393(6) . ?
C17 C18 1.484(6) . ?
C22 C21 1.386(5) . ?
C18 C19 1.391(6) . ?
C19 C20 1.386(7) . ?
C20 C21 1.383(6) . ?
C23 C24 1.414(4) . ?
C23 C28 1.416(5) . ?
C24 C25 1.397(4) . ?
C24 C29 1.530(4) . ?
C25 C26 1.387(5) . ?
C26 C27 1.394(5) . ?
C26 C32 1.524(5) . ?
C27 C28 1.397(5) . ?
C28 C35 1.541(5) . ?
C29 C31 1.534(5) . ?
C29 C30 1.541(5) . ?
C32 C33 1.522(6) . ?
C32 C34 1.528(6) . ?
C35 C36B 1.279(12) . ?
C35 C37 1.404(8) . ?
C35 C36 1.565(7) . ?
C35 C37B 1.735(12) . ?
C38 C43 1.413(5) . ?
C38 C39 1.416(5) . ?
C39 C40 1.403(5) . ?
C39 C44 1.527(5) . ?
C40 C41 1.378(5) . ?
C41 C42 1.390(5) . ?
C41 C47 1.523(5) . ?
C42 C43 1.397(5) . ?
C43 C50 1.526(5) . ?
C44 C45 1.492(9) . ?
C44 C46 1.531(7) . ?
C44 C45B 1.633(12) . ?
C47 C49 1.521(7) . ?
C47 C48 1.524(6) . ?
C50 C52 1.516(6) . ?
C50 C51 1.563(6) . ?
N6 C55 1.516(2) . ?
N6 C57 1.518(2) . ?
N6 C53 1.521(2) . ?
N6 C59 1.522(2) . ?
C53 C54 1.538(2) . ?
C55 C56 1.537(2) . ?
C57 C58 1.538(2) . ?
C59 C60 1.537(2) . ?
N6B C55B 1.516(2) . ?
N6B C59B 1.516(2) . ?
N6B C53B 1.520(2) . ?
N6B C57B 1.521(2) . ?
C53B C54B 1.539(2) . ?
C55B C56B 1.538(2) . ?
C57B C58B 1.538(2) . ?
C59B C60B 1.541(2) . ?
O5 O5 1.432(10) 3_576 ?
O5 C61 1.493(8) . ?
C61 C62 1.445(11) . ?

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
N1 Co1 N5 106.09(11) . . ?
N1 Co1 N2 79.23(11) . . ?
N5 Co1 N2 108.20(11) . . ?
N1 Co1 N4 177.15(12) . . ?
N5 Co1 N4 76.49(12) . . ?
N2 Co1 N4 101.22(11) . . ?
N1 Co1 N3 78.92(11) . . ?
N5 Co1 N3 102.02(11) . . ?
N2 Co1 N3 146.54(11) . . ?
N4 Co1 N3 99.44(11) . . ?
O2 S1 O1 116.52(19) . . ?
O2 S1 N2 108.18(16) . . ?
O1 S1 N2 109.58(16) . . ?
O2 S1 C23 103.78(16) . . ?
O1 S1 C23 107.84(17) . . ?
N2 S1 C23 110.78(14) . . ?
O4 S2 O3 114.84(17) . . ?
O4 S2 N3 107.67(15) . . ?
O3 S2 N3 111.68(15) . . ?
O4 S2 C38 103.12(15) . . ?
O3 S2 C38 107.47(16) . . ?
N3 S2 C38 111.81(14) . . ?
C7 N1 C1 125.5(3) . . ?
C7 N1 Co1 118.8(2) . . ?
C1 N1 Co1 115.2(2) . . ?
C12 N2 S1 119.3(2) . . ?
C12 N2 Co1 112.0(2) . . ?
S1 N2 Co1 125.92(15) . . ?
C6 N3 S2 118.7(2) . . ?
C6 N3 Co1 108.28(19) . . ?
S2 N3 Co1 127.81(16) . . ?
C13 N4 C17 118.0(4) . . ?
C13 N4 Co1 125.7(3) . . ?
C17 N4 Co1 115.9(2) . . ?
C22 N5 C18 119.3(3) . . ?
C22 N5 Co1 122.6(2) . . ?
C18 N5 Co1 118.1(2) . . ?
N1 C1 C2 127.1(3) . . ?
N1 C1 C6 115.1(3) . . ?
C2 C1 C6 117.7(3) . . ?
C3 C2 C1 121.4(3) . . ?
C4 C3 C2 120.5(3) . . ?
C3 C4 C5 119.2(3) . . ?
C6 C5 C4 121.4(3) . . ?
C5 C6 N3 124.9(3) . . ?
C5 C6 C1 119.6(3) . . ?
N3 C6 C1 115.3(3) . . ?
N1 C7 C8 127.6(3) . . ?
N1 C7 C12 114.7(3) . . ?
C8 C7 C12 117.5(3) . . ?
C9 C8 C7 122.1(3) . . ?
C10 C9 C8 119.9(3) . . ?
C9 C10 C11 119.7(3) . . ?
C10 C11 C12 121.8(3) . . ?
C11 C12 N2 126.3(3) . . ?
C11 C12 C7 119.0(3) . . ?
N2 C12 C7 114.6(3) . . ?
N4 C13 C14 123.0(5) . . ?
C15 C14 C13 118.5(4) . . ?
C14 C15 C16 119.5(5) . . ?
C15 C16 C17 119.1(6) . . ?
N4 C17 C16 121.9(4) . . ?
N4 C17 C18 114.9(3) . . ?
C16 C17 C18 123.2(4) . . ?
N5 C22 C21 122.7(4) . . ?
N5 C18 C19 121.1(4) . . ?
N5 C18 C17 114.5(3) . . ?
C19 C18 C17 124.4(4) . . ?
C20 C19 C18 119.2(4) . . ?
C21 C20 C19 119.6(4) . . ?
C20 C21 C22 118.1(4) . . ?
C24 C23 C28 120.3(3) . . ?
C24 C23 S1 118.0(2) . . ?
C28 C23 S1 121.6(2) . . ?
C25 C24 C23 118.6(3) . . ?
C25 C24 C29 116.4(3) . . ?
C23 C24 C29 125.0(3) . . ?
C26 C25 C24 122.5(3) . . ?
C25 C26 C27 117.6(3) . . ?
C25 C26 C32 121.4(3) . . ?
C27 C26 C32 120.9(3) . . ?
C26 C27 C28 122.9(3) . . ?
C27 C28 C23 117.9(3) . . ?
C27 C28 C35 116.6(3) . . ?
C23 C28 C35 125.4(3) . . ?
C24 C29 C31 111.2(3) . . ?
C24 C29 C30 109.9(3) . . ?
C31 C29 C30 111.2(3) . . ?
C33 C32 C26 111.9(3) . . ?
C33 C32 C34 109.3(3) . . ?
C26 C32 C34 112.2(3) . . ?
C36B C35 C28 118.8(6) . . ?
C37 C35 C28 115.9(5) . . ?
C37 C35 C36 113.5(4) . . ?
C28 C35 C36 111.6(4) . . ?
C36B C35 C37B 109.4(7) . . ?
C28 C35 C37B 107.3(5) . . ?
C43 C38 C39 119.7(3) . . ?
C43 C38 S2 117.3(3) . . ?
C39 C38 S2 122.6(3) . . ?
C40 C39 C38 117.7(3) . . ?
C40 C39 C44 116.3(3) . . ?
C38 C39 C44 126.0(3) . . ?
C41 C40 C39 123.7(3) . . ?
C40 C41 C42 117.0(3) . . ?
C40 C41 C47 121.4(3) . . ?
C42 C41 C47 121.7(3) . . ?
C41 C42 C43 122.7(3) . . ?
C42 C43 C38 118.7(3) . . ?
C42 C43 C50 117.1(3) . . ?
C38 C43 C50 123.9(3) . . ?
C45 C44 C39 115.3(4) . . ?
C45 C44 C46 100.7(5) . . ?
C39 C44 C46 110.0(4) . . ?
C39 C44 C45B 106.2(5) . . ?
C46 C44 C45B 126.3(6) . . ?
C49 C47 C41 112.7(4) . . ?
C49 C47 C48 110.1(4) . . ?
C41 C47 C48 110.8(3) . . ?
C52 C50 C43 113.2(4) . . ?
C52 C50 C51 111.2(4) . . ?
C43 C50 C51 108.2(3) . . ?
C55 N6 C57 107.0(5) . . ?
C55 N6 C53 109.4(5) . . ?
C57 N6 C53 111.1(5) . . ?
C55 N6 C59 111.4(4) . . ?
C57 N6 C59 110.1(6) . . ?
C53 N6 C59 107.9(4) . . ?
N6 C53 C54 113.2(2) . . ?
N6 C55 C56 113.7(2) . . ?
N6 C57 C58 113.3(2) . . ?
N6 C59 C60 113.0(2) . . ?
C55B N6B C59B 122.1(7) . . ?
C55B N6B C53B 105.9(7) . . ?
C59B N6B C53B 109.4(5) . . ?
C55B N6B C57B 99.7(5) . . ?
C59B N6B C57B 113.6(6) . . ?
C53B N6B C57B 104.5(7) . . ?
N6B C53B C54B 113.1(2) . . ?
N6B C55B C56B 113.4(2) . . ?
N6B C57B C58B 113.0(2) . . ?
N6B C59B C60B 113.2(2) . . ?
O5 O5 C61 106.7(6) 3_576 . ?
C62 C61 O5 101.5(6) . . ?

_refine_diff_density_max         2.475
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_asb469
_database_code_depnum_ccdc_archive 'CCDC 1813043'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H72 Ga N5 O6 S2'
_chemical_formula_weight         972.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1329(11)
_cell_length_b                   27.6083(19)
_cell_length_c                   13.2048(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.6127(8)
_cell_angle_gamma                90
_cell_volume                     5664.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.77

_exptl_crystal_description       irregular
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_F_000             2072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.244
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged. 67380 Corrected reflections written to 
file asb469s.hkl. Estimated minimum and maximum transmission: 
0.6575  0.7458. The ratio (0.8816) of these values is more reliable 
than their absolute values. Additional spherical absorption correction 
applied with mu*r =  0.2000. Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64188
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.475
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12492
_reflns_number_gt                9940
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A colorless crystal of approximate dimensions 0.244 x 0.367 x 0.452 mm was 
mounted in a cryoloop and transferred to a Bruker SMART APEX II diffractometer.  
The APEX2 program package was used to determine the unit-cell parameters and 
for data collection (30 sec/frame scan time for a sphere of diffraction data).  
The raw frame data was processed using SAINT and SADABS to yield the 
reflection data file.  Subsequent calculations were carried out using the 
SHELXTL program.  The diffraction symmetry was 2/m and the systematic absences 
were consistent with the monoclinic space group P21/c that was later determined 
to be correct.

The structure was solved by dual space methods and refined on F2 by full-matrix 
least-squares techniques.  The analytical scattering factors for neutral atoms 
were used throughout the analysis. Hydrogen atoms were included using a riding 
model.  Several atoms were disordered and included using multiple components 
with partial site-occupancy-factors.

Least-squares analysis yielded wR2 = 0.1888 and Goof = 1.051 for 613 variables 
refined against 12492 data (0.78 Å), R1 = 0.0624 for those 9940 data 
with I > 2.0sigma(I).  

There were several high residuals present in the final difference-Fourier map.  
It was not possible to determine the nature of the residuals although it was 
probable that a toluene solvent was present.  The SQUEEZE routine in the 
PLATON program package was used to account for the electrons in the solvent 
accessible voids.  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1052P)²+5.6533P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12492
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1888
_refine_ls_wR_factor_gt          0.1769
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT201_asb469              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          5 Report
RESPONSE: ...Disordered atoms were refined isotropically
;
_vrf_PLAT230_asb469              
;
PROBLEM: Hirshfeld Test Diff for    O5     --  C43     ..       11.5 s.u.  
RESPONSE: ...High values due to disorder
;
# end Validation Reply Form

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
Ga1 Ga 0.51477(2) 0.37277(2) 0.28878(2) 0.03401(11) Uani 1 1 d . . . . .
S1 S 0.63393(5) 0.37106(3) 0.12877(7) 0.0455(2) Uani 1 1 d . . . . .
S2 S 0.35176(5) 0.32745(3) 0.35336(6) 0.03897(18) Uani 1 1 d . . . . .
O1 O 0.58397(17) 0.32762(10) 0.1009(2) 0.0588(7) Uani 1 1 d . . . . .
O2 O 0.61021(16) 0.40983(11) 0.0534(2) 0.0596(7) Uani 1 1 d . . . . .
O3 O 0.33097(14) 0.31429(8) 0.24421(19) 0.0461(5) Uani 1 1 d . . . . .
O4 O 0.38024(15) 0.28819(8) 0.4262(2) 0.0503(6) Uani 1 1 d . . . . .
O5 O 0.43757(15) 0.38705(11) 0.15595(19) 0.0572(7) Uani 1 1 d . . . . .
N1 N 0.56422(15) 0.41880(10) 0.3924(2) 0.0413(6) Uani 1 1 d . . . . .
N2 N 0.62483(15) 0.38685(10) 0.2420(2) 0.0400(6) Uani 1 1 d . . . . .
N3 N 0.42368(15) 0.36953(9) 0.3707(2) 0.0368(5) Uani 1 1 d . . . . .
N4 N 0.3757(2) 0.41363(18) -0.0044(3) 0.0778(12) Uani 1 1 d . . . . .
C1 C 0.53278(18) 0.41884(11) 0.4804(3) 0.0401(7) Uani 1 1 d . . . . .
C2 C 0.5718(2) 0.43942(13) 0.5781(3) 0.0508(8) Uani 1 1 d . . . . .
H2A H 0.6246 0.4563 0.5874 0.061 Uiso 1 1 calc R U . . .
C3 C 0.5360(2) 0.43594(13) 0.6612(3) 0.0522(8) Uani 1 1 d . . . . .
H3A H 0.5638 0.4505 0.7267 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4603(2) 0.41144(13) 0.6496(3) 0.0479(8) Uani 1 1 d . . . . .
H4A H 0.4345 0.4098 0.7063 0.057 Uiso 1 1 calc R U . . .
C5 C 0.4213(2) 0.38901(12) 0.5544(3) 0.0439(7) Uani 1 1 d . . . . .
H5A H 0.3694 0.3715 0.5473 0.053 Uiso 1 1 calc R U . . .
C6 C 0.45614(18) 0.39166(11) 0.4703(2) 0.0365(6) Uani 1 1 d . . . . .
C7 C 0.63176(17) 0.44616(11) 0.3753(3) 0.0402(7) Uani 1 1 d . . . . .
C8 C 0.6634(2) 0.48968(12) 0.4244(3) 0.0501(8) Uani 1 1 d . . . . .
H8A H 0.6386 0.5030 0.4759 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7307(2) 0.51384(12) 0.3989(3) 0.0545(9) Uani 1 1 d . . . . .
H9A H 0.7522 0.5431 0.4341 0.065 Uiso 1 1 calc R U . . .
C10 C 0.7662(2) 0.49572(13) 0.3233(3) 0.0549(9) Uani 1 1 d . . . . .
H10A H 0.8138 0.5116 0.3082 0.066 Uiso 1 1 calc R U . . .
C11 C 0.7323(2) 0.45410(13) 0.2691(3) 0.0506(8) Uani 1 1 d . . . . .
H11A H 0.7553 0.4423 0.2147 0.061 Uiso 1 1 calc R U . . .
C12 C 0.66517(18) 0.42935(11) 0.2932(3) 0.0401(7) Uani 1 1 d . . . . .
C13 C 0.7432(2) 0.35296(13) 0.1371(3) 0.0471(7) Uani 1 1 d . . . . .
C14 C 0.7752(2) 0.31156(14) 0.1971(3) 0.0533(8) Uani 1 1 d . . . . .
C15 C 0.8521(3) 0.29153(15) 0.1888(4) 0.0646(10) Uani 1 1 d . . . . .
H15A H 0.8736 0.2636 0.2293 0.078 Uiso 1 1 calc R U . . .
C16 C 0.8986(3) 0.31042(16) 0.1243(4) 0.0660(11) Uani 1 1 d . . . . .
C17 C 0.8679(3) 0.35175(15) 0.0702(4) 0.0620(10) Uani 1 1 d . . . . .
H17A H 0.9001 0.3655 0.0268 0.074 Uiso 1 1 calc R U . . .
C18 C 0.7922(2) 0.37507(13) 0.0746(3) 0.0532(9) Uani 1 1 d . . . . .
C19 C 0.7330(3) 0.28752(16) 0.2754(4) 0.0660(11) Uani 1 1 d . . . . .
H19A H 0.6790 0.3042 0.2792 0.079 Uiso 1 1 calc R U . A 1
C20 C 0.7969(11) 0.2815(6) 0.3825(13) 0.087(4) Uiso 0.35 1 d . . P B 1
H20A H 0.7667 0.2702 0.4332 0.130 Uiso 0.35 1 calc R U P B 1
H20B H 0.8247 0.3126 0.4057 0.130 Uiso 0.35 1 calc R U P B 1
H20C H 0.8407 0.2576 0.3776 0.130 Uiso 0.35 1 calc R U P B 1
C20B C 0.7770(6) 0.3096(3) 0.3872(7) 0.083(2) Uiso 0.65 1 d . . P B 2
H20D H 0.7474 0.2977 0.4381 0.124 Uiso 0.65 1 calc R U P B 2
H20E H 0.7733 0.3450 0.3835 0.124 Uiso 0.65 1 calc R U P B 2
H20F H 0.8376 0.2998 0.4093 0.124 Uiso 0.65 1 calc R U P B 2
C21 C 0.7170(7) 0.2297(3) 0.2399(8) 0.063(2) Uiso 0.5 1 d . . P B 1
H21A H 0.6812 0.2278 0.1672 0.094 Uiso 0.5 1 calc R U P B 1
H21B H 0.6878 0.2132 0.2864 0.094 Uiso 0.5 1 calc R U P B 1
H21C H 0.7725 0.2140 0.2454 0.094 Uiso 0.5 1 calc R U P B 1
C21B C 0.7336(5) 0.2374(3) 0.2825(7) 0.0508(17) Uiso 0.5 1 d . . P B 2
H21D H 0.7098 0.2235 0.2124 0.076 Uiso 0.5 1 calc R U P B 2
H21E H 0.6984 0.2273 0.3288 0.076 Uiso 0.5 1 calc R U P B 2
H21F H 0.7928 0.2261 0.3113 0.076 Uiso 0.5 1 calc R U P B 2
C22 C 0.9809(3) 0.28674(19) 0.1138(5) 0.0830(14) Uani 1 1 d . . . . .
H22A H 1.0039 0.3132 0.0772 0.100 Uiso 0.5 1 calc R U P C 1
H22B H 0.9830 0.2928 0.0399 0.100 Uiso 0.5 1 calc R U P D 2
C23 C 0.9751(8) 0.2520(4) 0.0462(9) 0.099(3) Uiso 0.55 1 d . . P E 1
H23A H 0.9237 0.2326 0.0435 0.149 Uiso 0.55 1 calc R U P E 1
H23B H 1.0264 0.2314 0.0674 0.149 Uiso 0.55 1 calc R U P E 1
H23C H 0.9709 0.2658 -0.0234 0.149 Uiso 0.55 1 calc R U P E 1
C24 C 1.0528(5) 0.2859(3) 0.2233(7) 0.0664(19) Uiso 0.55 1 d . . P E 1
H24A H 1.0340 0.2649 0.2727 0.100 Uiso 0.55 1 calc R U P E 1
H24B H 1.0621 0.3188 0.2518 0.100 Uiso 0.55 1 calc R U P E 1
H24C H 1.1067 0.2733 0.2127 0.100 Uiso 0.55 1 calc R U P E 1
C23B C 0.9777(10) 0.2296(5) 0.1259(12) 0.102(4) Uiso 0.45 1 d . . P E 2
H23D H 1.0182 0.2145 0.0920 0.153 Uiso 0.45 1 calc R U P E 2
H23E H 0.9193 0.2180 0.0925 0.153 Uiso 0.45 1 calc R U P E 2
H23F H 0.9935 0.2211 0.2007 0.153 Uiso 0.45 1 calc R U P E 2
C24B C 1.0515(7) 0.3071(4) 0.1753(9) 0.075(3) Uiso 0.45 1 d . . P E 2
H24D H 1.0558 0.3406 0.1528 0.113 Uiso 0.45 1 calc R U P E 2
H24E H 1.1022 0.2889 0.1700 0.113 Uiso 0.45 1 calc R U P E 2
H24F H 1.0482 0.3068 0.2483 0.113 Uiso 0.45 1 calc R U P E 2
C25 C 0.7705(3) 0.42125(15) 0.0097(4) 0.0665(11) Uani 1 1 d . . . . .
H25A H 0.7222 0.4379 0.0298 0.080 Uiso 1 1 calc R U . . .
C26 C 0.7400(4) 0.4086(2) -0.1083(4) 0.0865(15) Uani 1 1 d . . . . .
H26A H 0.6873 0.3892 -0.1219 0.130 Uiso 1 1 calc R U . . .
H26B H 0.7850 0.3901 -0.1284 0.130 Uiso 1 1 calc R U . . .
H26C H 0.7284 0.4386 -0.1496 0.130 Uiso 1 1 calc R U . . .
C27 C 0.8470(3) 0.45562(17) 0.0318(5) 0.0918(17) Uani 1 1 d . . . . .
H27A H 0.8665 0.4623 0.1074 0.138 Uiso 1 1 calc R U . . .
H27B H 0.8299 0.4860 -0.0064 0.138 Uiso 1 1 calc R U . . .
H27C H 0.8940 0.4407 0.0087 0.138 Uiso 1 1 calc R U . . .
C28 C 0.25604(17) 0.35436(11) 0.3761(3) 0.0378(6) Uani 1 1 d . . . . .
C29 C 0.21964(19) 0.39357(11) 0.3112(2) 0.0392(6) Uani 1 1 d . . . . .
C30 C 0.1459(2) 0.41540(11) 0.3262(3) 0.0437(7) Uani 1 1 d . . . . .
H30A H 0.1225 0.4426 0.2842 0.052 Uiso 1 1 calc R U . . .
C31 C 0.1054(2) 0.39915(11) 0.3995(3) 0.0437(7) Uani 1 1 d . . . . .
C32 C 0.1424(2) 0.36011(12) 0.4616(3) 0.0453(7) Uani 1 1 d . . . . .
H32A H 0.1150 0.3483 0.5120 0.054 Uiso 1 1 calc R U . . .
C33 C 0.21718(19) 0.33734(12) 0.4542(3) 0.0455(7) Uani 1 1 d . . . . .
C34 C 0.2550(2) 0.41520(12) 0.2256(3) 0.0449(7) Uani 1 1 d . . . . .
H34A H 0.3051 0.3948 0.2211 0.054 Uiso 1 1 calc R U . . .
C35 C 0.1882(3) 0.4122(2) 0.1185(3) 0.0711(12) Uani 1 1 d . . . . .
H35A H 0.1710 0.3784 0.1030 0.107 Uiso 1 1 calc R U . . .
H35B H 0.2133 0.4248 0.0640 0.107 Uiso 1 1 calc R U . . .
H35C H 0.1377 0.4316 0.1201 0.107 Uiso 1 1 calc R U . . .
C36 C 0.2886(3) 0.46600(15) 0.2541(4) 0.0718(12) Uani 1 1 d . . . . .
H36A H 0.3329 0.4653 0.3215 0.108 Uiso 1 1 calc R U . . .
H36B H 0.2411 0.4870 0.2601 0.108 Uiso 1 1 calc R U . . .
H36C H 0.3134 0.4785 0.1993 0.108 Uiso 1 1 calc R U . . .
C37 C 0.0238(2) 0.42300(13) 0.4108(3) 0.0556(9) Uani 1 1 d . . . . .
H37A H 0.0124 0.4532 0.3676 0.067 Uiso 1 1 calc R U . . .
C38 C 0.0237(6) 0.4337(3) 0.5164(7) 0.147(3) Uiso 1 1 d . . . . .
H38A H 0.0817 0.4433 0.5566 0.220 Uiso 1 1 calc R U . . .
H38B H 0.0059 0.4049 0.5485 0.220 Uiso 1 1 calc R U . . .
H38C H -0.0166 0.4602 0.5166 0.220 Uiso 1 1 calc R U . . .
C39 C -0.0532(5) 0.3894(2) 0.3782(6) 0.112(2) Uiso 1 1 d . . . . .
H39A H -0.1043 0.4058 0.3884 0.167 Uiso 1 1 calc R U . . .
H39B H -0.0421 0.3600 0.4213 0.167 Uiso 1 1 calc R U . . .
H39C H -0.0631 0.3808 0.3040 0.167 Uiso 1 1 calc R U . . .
C40 C 0.2486(2) 0.29514(15) 0.5299(4) 0.0653(12) Uani 1 1 d . . . . .
H40A H 0.3111 0.2904 0.5355 0.078 Uiso 1 1 calc R U . . .
C41 C 0.2402(3) 0.3052(2) 0.6411(4) 0.0901(18) Uani 1 1 d . . . . .
H41A H 0.2723 0.2806 0.6896 0.135 Uiso 1 1 calc R U . . .
H41B H 0.1794 0.3040 0.6406 0.135 Uiso 1 1 calc R U . . .
H41C H 0.2637 0.3373 0.6641 0.135 Uiso 1 1 calc R U . . .
C42 C 0.2020(4) 0.24877(16) 0.4834(6) 0.111(2) Uani 1 1 d . . . . .
H42A H 0.2084 0.2438 0.4124 0.167 Uiso 1 1 calc R U . . .
H42B H 0.1408 0.2515 0.4801 0.167 Uiso 1 1 calc R U . . .
H42C H 0.2269 0.2212 0.5279 0.167 Uiso 1 1 calc R U . . .
C43 C 0.4217(3) 0.4158(2) 0.0875(4) 0.0865(17) Uani 1 1 d . . . . .
C44 C 0.4625(3) 0.46794(19) 0.1180(5) 0.0865(15) Uani 1 1 d . . . . .
H44A H 0.4676 0.4743 0.1925 0.130 Uiso 1 1 calc R U . . .
H44B H 0.4254 0.4925 0.0748 0.130 Uiso 1 1 calc R U . . .
H44C H 0.5197 0.4692 0.1056 0.130 Uiso 1 1 calc R U . . .
C45 C 0.3521(4) 0.4439(3) -0.0909(4) 0.124(3) Uani 1 1 d . . . . .
H45A H 0.3589 0.4777 -0.0677 0.185 Uiso 1 1 calc R U . . .
H45B H 0.2919 0.4379 -0.1288 0.185 Uiso 1 1 calc R U . . .
H45C H 0.3889 0.4375 -0.1377 0.185 Uiso 1 1 calc R U . . .
C46 C 0.3430(5) 0.3597(3) -0.0236(8) 0.171(5) Uani 1 1 d . . . . .
H46A H 0.3774 0.3389 0.0323 0.257 Uiso 1 1 calc R U . . .
H46B H 0.3488 0.3485 -0.0918 0.257 Uiso 1 1 calc R U . . .
H46C H 0.2824 0.3580 -0.0232 0.257 Uiso 1 1 calc R U . . .
O6 O 0.5233(3) 0.30483(13) 0.2777(4) 0.0419(8) Uani 0.772(8) 1 d . . P F 1
N5 N 0.5168(2) 0.22668(13) 0.2947(3) 0.0429(11) Uani 0.772(8) 1 d . . P F 1
C47 C 0.5367(3) 0.26893(15) 0.3379(4) 0.0381(10) Uani 0.772(8) 1 d . . P F 1
C48 C 0.5738(3) 0.27533(19) 0.4525(4) 0.0501(12) Uani 0.772(8) 1 d . . P F 1
H48A H 0.5950 0.3086 0.4668 0.075 Uiso 0.772(8) 1 calc R U P F 1
H48B H 0.6216 0.2526 0.4775 0.075 Uiso 0.772(8) 1 calc R U P F 1
H48C H 0.5294 0.2691 0.4890 0.075 Uiso 0.772(8) 1 calc R U P F 1
C49 C 0.5269(5) 0.18099(18) 0.3518(5) 0.0593(16) Uani 0.772(8) 1 d . . P F 1
H49A H 0.5482 0.1873 0.4274 0.089 Uiso 0.772(8) 1 calc R U P F 1
H49B H 0.5681 0.1605 0.3291 0.089 Uiso 0.772(8) 1 calc R U P F 1
H49C H 0.4712 0.1644 0.3373 0.089 Uiso 0.772(8) 1 calc R U P F 1
C50 C 0.4803(4) 0.2235(2) 0.1808(4) 0.0640(16) Uani 0.772(8) 1 d . . P F 1
H50A H 0.5031 0.2499 0.1465 0.096 Uiso 0.772(8) 1 calc R U P F 1
H50B H 0.4175 0.2263 0.1640 0.096 Uiso 0.772(8) 1 calc R U P F 1
H50C H 0.4958 0.1924 0.1555 0.096 Uiso 0.772(8) 1 calc R U P F 1
O6B O 0.5483(9) 0.3090(5) 0.3118(11) 0.040(4) Uiso 0.228(8) 1 d . . P F 2
N5B N 0.5505(9) 0.2327(5) 0.3685(13) 0.053(4) Uiso 0.228(8) 1 d . . P F 2
C47B C 0.5254(16) 0.2710(11) 0.286(2) 0.073(7) Uiso 0.228(8) 1 d . . P F 2
C48B C 0.4665(13) 0.2551(9) 0.1787(16) 0.064(5) Uiso 0.228(8) 1 d . . P F 2
H48D H 0.4582 0.2823 0.1293 0.096 Uiso 0.228(8) 1 calc R U P F 2
H48E H 0.4106 0.2450 0.1874 0.096 Uiso 0.228(8) 1 calc R U P F 2
H48F H 0.4931 0.2280 0.1512 0.096 Uiso 0.228(8) 1 calc R U P F 2
C49B C 0.504(4) 0.1891(19) 0.320(4) 0.15(2) Uiso 0.228(8) 1 d . . P F 2
H49D H 0.4501 0.1984 0.2700 0.229 Uiso 0.228(8) 1 calc R U P F 2
H49E H 0.4925 0.1684 0.3747 0.229 Uiso 0.228(8) 1 calc R U P F 2
H49F H 0.5400 0.1713 0.2830 0.229 Uiso 0.228(8) 1 calc R U P F 2
C50B C 0.5984(15) 0.2500(9) 0.4663(17) 0.071(6) Uiso 0.228(8) 1 d . . P F 2
H50D H 0.6051 0.2852 0.4624 0.107 Uiso 0.228(8) 1 calc R U P F 2
H50E H 0.6553 0.2347 0.4852 0.107 Uiso 0.228(8) 1 calc R U P F 2
H50F H 0.5684 0.2424 0.5197 0.107 Uiso 0.228(8) 1 calc R U P F 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
Ga1 O6B 1.842(14) . ?
Ga1 N1 1.881(2) . ?
Ga1 O6 1.889(3) . ?
Ga1 O5 1.899(2) . ?
Ga1 N3 2.048(3) . ?
Ga1 N2 2.068(2) . ?
S1 O1 1.437(3) . ?
S1 O2 1.441(3) . ?
S1 N2 1.602(3) . ?
S1 C13 1.806(3) . ?
S2 O3 1.436(2) . ?
S2 O4 1.440(2) . ?
S2 N3 1.614(2) . ?
S2 C28 1.810(3) . ?
O5 C43 1.177(6) . ?
N1 C1 1.387(4) . ?
N1 C7 1.394(4) . ?
N2 C12 1.421(4) . ?
N3 C6 1.417(4) . ?
N4 C43 1.242(6) . ?
N4 C45 1.384(6) . ?
N4 C46 1.579(8) . ?
C1 C2 1.395(4) . ?
C1 C6 1.422(4) . ?
C2 C3 1.375(5) . ?
C3 C4 1.368(5) . ?
C4 C5 1.391(5) . ?
C5 C6 1.375(5) . ?
C7 C8 1.395(4) . ?
C7 C12 1.412(5) . ?
C8 C9 1.390(5) . ?
C9 C10 1.374(6) . ?
C10 C11 1.386(5) . ?
C11 C12 1.388(4) . ?
C13 C14 1.407(5) . ?
C13 C18 1.425(5) . ?
C14 C15 1.389(5) . ?
C14 C19 1.534(5) . ?
C15 C16 1.380(6) . ?
C16 C17 1.366(6) . ?
C16 C22 1.520(6) . ?
C17 C18 1.396(5) . ?
C18 C25 1.523(5) . ?
C19 C21B 1.386(9) . ?
C19 C20 1.519(16) . ?
C19 C20B 1.579(10) . ?
C19 C21 1.664(10) . ?
C22 C23 1.296(12) . ?
C22 C24B 1.332(12) . ?
C22 C23B 1.587(14) . ?
C22 C24 1.592(10) . ?
C25 C27 1.522(6) . ?
C25 C26 1.542(7) . ?
C28 C29 1.407(4) . ?
C28 C33 1.423(5) . ?
C29 C30 1.395(4) . ?
C29 C34 1.518(5) . ?
C30 C31 1.379(5) . ?
C31 C32 1.388(5) . ?
C31 C37 1.515(4) . ?
C32 C33 1.387(4) . ?
C33 C40 1.530(5) . ?
C34 C36 1.514(5) . ?
C34 C35 1.531(5) . ?
C37 C38 1.425(9) . ?
C37 C39 1.517(8) . ?
C40 C42 1.527(7) . ?
C40 C41 1.536(7) . ?
C43 C44 1.590(8) . ?
O6 C47 1.253(6) . ?
N5 C47 1.300(6) . ?
N5 C49 1.456(7) . ?
N5 C50 1.463(6) . ?
C47 C48 1.480(7) . ?
O6B C47B 1.14(3) . ?
N5B C50B 1.40(3) . ?
N5B C49B 1.47(5) . ?
N5B C47B 1.50(3) . ?
C47B C48B 1.54(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
O6B Ga1 N1 118.5(4) . . ?
N1 Ga1 O6 134.59(18) . . ?
O6B Ga1 O5 116.2(5) . . ?
N1 Ga1 O5 125.17(13) . . ?
O6 Ga1 O5 100.23(18) . . ?
O6B Ga1 N3 95.3(4) . . ?
N1 Ga1 N3 82.49(10) . . ?
O6 Ga1 N3 94.30(12) . . ?
O5 Ga1 N3 96.39(10) . . ?
O6B Ga1 N2 89.5(4) . . ?
N1 Ga1 N2 81.96(11) . . ?
O6 Ga1 N2 94.44(13) . . ?
O5 Ga1 N2 95.03(11) . . ?
N3 Ga1 N2 164.16(10) . . ?
O1 S1 O2 114.65(17) . . ?
O1 S1 N2 106.25(14) . . ?
O2 S1 N2 111.61(16) . . ?
O1 S1 C13 104.82(17) . . ?
O2 S1 C13 108.72(16) . . ?
N2 S1 C13 110.57(15) . . ?
O3 S2 O4 115.25(15) . . ?
O3 S2 N3 106.80(14) . . ?
O4 S2 N3 111.05(14) . . ?
O3 S2 C28 106.91(14) . . ?
O4 S2 C28 109.35(15) . . ?
N3 S2 C28 107.10(13) . . ?
C43 O5 Ga1 143.3(3) . . ?
C1 N1 C7 127.9(3) . . ?
C1 N1 Ga1 115.5(2) . . ?
C7 N1 Ga1 116.4(2) . . ?
C12 N2 S1 121.5(2) . . ?
C12 N2 Ga1 109.47(19) . . ?
S1 N2 Ga1 121.96(14) . . ?
C6 N3 S2 120.9(2) . . ?
C6 N3 Ga1 109.46(18) . . ?
S2 N3 Ga1 123.20(14) . . ?
C43 N4 C45 137.5(6) . . ?
C43 N4 C46 106.7(6) . . ?
C45 N4 C46 115.6(6) . . ?
N1 C1 C2 126.8(3) . . ?
N1 C1 C6 115.2(3) . . ?
C2 C1 C6 117.8(3) . . ?
C3 C2 C1 121.8(3) . . ?
C4 C3 C2 120.0(3) . . ?
C3 C4 C5 119.6(3) . . ?
C6 C5 C4 121.5(3) . . ?
C5 C6 N3 126.7(3) . . ?
C5 C6 C1 119.2(3) . . ?
N3 C6 C1 114.1(3) . . ?
N1 C7 C8 126.5(3) . . ?
N1 C7 C12 115.0(3) . . ?
C8 C7 C12 118.2(3) . . ?
C9 C8 C7 120.8(3) . . ?
C10 C9 C8 120.5(3) . . ?
C9 C10 C11 119.5(3) . . ?
C10 C11 C12 121.0(4) . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 N2 125.7(3) . . ?
C7 C12 N2 114.6(3) . . ?
C14 C13 C18 119.8(3) . . ?
C14 C13 S1 117.6(3) . . ?
C18 C13 S1 122.1(3) . . ?
C15 C14 C13 118.6(3) . . ?
C15 C14 C19 116.7(4) . . ?
C13 C14 C19 124.6(3) . . ?
C16 C15 C14 122.9(4) . . ?
C17 C16 C15 117.2(4) . . ?
C17 C16 C22 120.9(4) . . ?
C15 C16 C22 121.8(4) . . ?
C16 C17 C18 124.1(4) . . ?
C17 C18 C13 117.1(3) . . ?
C17 C18 C25 115.7(3) . . ?
C13 C18 C25 127.2(3) . . ?
C21B C19 C14 118.8(5) . . ?
C20 C19 C14 111.2(7) . . ?
C21B C19 C20B 109.2(6) . . ?
C14 C19 C20B 107.1(4) . . ?
C20 C19 C21 99.8(8) . . ?
C14 C19 C21 106.8(5) . . ?
C23 C22 C16 118.6(7) . . ?
C24B C22 C16 112.8(6) . . ?
C24B C22 C23B 113.8(8) . . ?
C16 C22 C23B 111.4(7) . . ?
C23 C22 C24 120.9(7) . . ?
C16 C22 C24 111.4(5) . . ?
C27 C25 C18 111.2(4) . . ?
C27 C25 C26 110.8(4) . . ?
C18 C25 C26 110.0(4) . . ?
C29 C28 C33 120.1(3) . . ?
C29 C28 S2 116.7(2) . . ?
C33 C28 S2 123.1(2) . . ?
C30 C29 C28 118.6(3) . . ?
C30 C29 C34 116.2(3) . . ?
C28 C29 C34 125.2(3) . . ?
C31 C30 C29 122.8(3) . . ?
C30 C31 C32 117.2(3) . . ?
C30 C31 C37 121.1(3) . . ?
C32 C31 C37 121.7(3) . . ?
C33 C32 C31 123.7(3) . . ?
C32 C33 C28 117.5(3) . . ?
C32 C33 C40 116.1(3) . . ?
C28 C33 C40 126.3(3) . . ?
C36 C34 C29 111.1(3) . . ?
C36 C34 C35 113.3(4) . . ?
C29 C34 C35 110.8(3) . . ?
C38 C37 C31 114.7(5) . . ?
C38 C37 C39 100.8(5) . . ?
C31 C37 C39 111.9(4) . . ?
C42 C40 C33 109.6(4) . . ?
C42 C40 C41 112.0(4) . . ?
C33 C40 C41 112.9(3) . . ?
O5 C43 N4 131.9(7) . . ?
O5 C43 C44 115.2(5) . . ?
N4 C43 C44 112.8(5) . . ?
C47 O6 Ga1 137.7(4) . . ?
C47 N5 C49 124.7(5) . . ?
C47 N5 C50 119.2(4) . . ?
C49 N5 C50 116.1(4) . . ?
O6 C47 N5 116.8(6) . . ?
O6 C47 C48 120.5(5) . . ?
N5 C47 C48 122.7(4) . . ?
C47B O6B Ga1 141.0(18) . . ?
C50B N5B C49B 141(3) . . ?
C50B N5B C47B 113.9(18) . . ?
C49B N5B C47B 105(3) . . ?
O6B C47B N5B 116(2) . . ?
O6B C47B C48B 128(3) . . ?
N5B C47B C48B 117(2) . . ?

_refine_diff_density_max         1.374
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_asb431
_database_code_depnum_ccdc_archive 'CCDC 1813041'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H70 Co N5 O5 S2'
_chemical_formula_weight         1016.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.006(2)
_cell_length_b                   18.271(2)
_cell_length_c                   18.568(2)
_cell_angle_alpha                110.9719(12)
_cell_angle_beta                 109.6022(13)
_cell_angle_gamma                95.4770(13)
_cell_volume                     5209.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.74

_exptl_crystal_description       rectangular
_exptl_crystal_colour            black
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    0.462
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57066
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.280
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             21234
_reflns_number_gt                14557
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A black crystal of approximate dimensions 0.089 x 0.192 x 0.414 mm was mounted in a cryoloop and
transferred to a Bruker SMART APEX II diffractometer.  The APEX2 program package was used to 
determine the unit-cell parameters and for data collection (30 sec/frame scan time for a sphere 
of diffraction data).  The raw frame data was processed using SAINT and SADABS to yield the 
reflection data file.  Subsequent calculations were carried out using the SHELXTL program.  There 
were no systematic absences nor any diffraction symmetry other than the Friedel condition.  The 
centrosymmetric triclinic space group P-1 was assigned and later determined to be correct.

The structure was solved by direct methods and refined on F2 by full-matrix least-squares techniques.  
The analytical scattering factors for neutral atoms were used throughout the analysis.  Hydrogen atoms 
were included using a riding model.  There were two molecules of the formula-unit and two molecules of 
tetrahydrofuran solvent present.  Carbon atom C(84) was disordered and included using multiple components 
with partial site-occupancy-factors.

Least-squares analysis yielded wR2 = 0.2437 and GOOF = 1.009 for 1277 variables refined against 21234 
data (0.80Å), R1 = 0.0790 for those 14557 data with I > 2.0sigma(I).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1653P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21234
_refine_ls_number_parameters     1277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0790
_refine_ls_wR_factor_ref         0.2437
_refine_ls_wR_factor_gt          0.2105
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.48650(3) 0.24600(3) 0.74875(3) 0.01938(14) Uani 1 1 d . . . . .
S1 S 0.35813(5) 0.11712(5) 0.56658(6) 0.0218(2) Uani 1 1 d . . . . .
S2 S 0.66663(6) 0.36928(6) 0.86309(6) 0.0224(2) Uani 1 1 d . . . . .
O1 O 0.38515(16) 0.04442(16) 0.53756(17) 0.0312(7) Uani 1 1 d . . . . .
O2 O 0.38502(16) 0.18048(16) 0.54426(16) 0.0271(6) Uani 1 1 d . . . . .
O3 O 0.68748(15) 0.32143(16) 0.79625(16) 0.0257(6) Uani 1 1 d . . . . .
O4 O 0.65948(16) 0.44901(16) 0.86839(17) 0.0283(6) Uani 1 1 d . . . . .
N1 N 0.44384(18) 0.23954(18) 0.82419(19) 0.0204(6) Uani 1 1 d . . . . .
N2 N 0.39134(19) 0.15463(18) 0.66913(19) 0.0232(7) Uani 1 1 d . . . . .
N3 N 0.58129(18) 0.31740(18) 0.85431(19) 0.0213(7) Uani 1 1 d . . . . .
N4 N 0.54007(18) 0.23257(18) 0.67149(19) 0.0218(7) Uani 1 1 d . . . . .
N5 N 0.46794(18) 0.34115(18) 0.72449(19) 0.0219(7) Uani 1 1 d . . . . .
C1 C 0.4755(2) 0.3063(2) 0.9015(2) 0.0215(8) Uani 1 1 d . . . . .
C2 C 0.4380(2) 0.3344(2) 0.9574(2) 0.0256(8) Uani 1 1 d . . . . .
H2A H 0.3867 0.3040 0.9466 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4754(2) 0.4069(2) 1.0288(2) 0.0260(8) Uani 1 1 d . . . . .
H3A H 0.4496 0.4266 1.0664 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5504(2) 0.4495(2) 1.0442(2) 0.0270(9) Uani 1 1 d . . . . .
H4A H 0.5769 0.4978 1.0941 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5887(2) 0.4246(2) 0.9894(2) 0.0227(8) Uani 1 1 d . . . . .
H5A H 0.6394 0.4568 1.0009 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5527(2) 0.3516(2) 0.9168(2) 0.0215(8) Uani 1 1 d . . . . .
C7 C 0.3773(2) 0.1759(2) 0.7963(2) 0.0217(8) Uani 1 1 d . . . . .
C8 C 0.3435(2) 0.1550(2) 0.8464(2) 0.0249(8) Uani 1 1 d . . . . .
H8A H 0.3653 0.1864 0.9054 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2784(2) 0.0885(2) 0.8097(3) 0.0283(9) Uani 1 1 d . . . . .
H9A H 0.2541 0.0751 0.8429 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2489(2) 0.0416(2) 0.7238(3) 0.0292(9) Uani 1 1 d . . . . .
H10U H 0.2034 -0.0033 0.6988 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2840(2) 0.0581(2) 0.6732(3) 0.0273(9) Uani 1 1 d . . . . .
H11G H 0.2645 0.0233 0.6151 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3486(2) 0.1269(2) 0.7092(2) 0.0225(8) Uani 1 1 d . . . . .
C13 C 0.5713(2) 0.1701(2) 0.6431(2) 0.0280(9) Uani 1 1 d . . . . .
H13A H 0.5686 0.1287 0.6624 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6075(3) 0.1634(3) 0.5864(3) 0.0337(10) Uani 1 1 d . . . . .
H14A H 0.6272 0.1173 0.5655 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6142(2) 0.2254(3) 0.5609(3) 0.0341(10) Uani 1 1 d . . . . .
H15A H 0.6402 0.2231 0.5235 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5826(2) 0.2910(3) 0.5905(2) 0.0299(9) Uani 1 1 d . . . . .
H16A H 0.5874 0.3346 0.5744 0.036 Uiso 1 1 calc R U . . .
C17 C 0.5440(2) 0.2917(2) 0.6440(2) 0.0250(8) Uani 1 1 d . . . . .
C18 C 0.5035(2) 0.3551(2) 0.6756(2) 0.0237(8) Uani 1 1 d . . . . .
C19 C 0.4994(2) 0.4231(2) 0.6579(2) 0.0283(9) Uani 1 1 d . . . . .
H19A H 0.5239 0.4321 0.6228 0.034 Uiso 1 1 calc R U . . .
C20 C 0.4590(2) 0.4769(2) 0.6922(2) 0.0295(9) Uani 1 1 d . . . . .
H20A H 0.4538 0.5224 0.6792 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4263(2) 0.4646(2) 0.7455(2) 0.0283(9) Uani 1 1 d . . . . .
H21A H 0.4003 0.5025 0.7714 0.034 Uiso 1 1 calc R U . . .
C22 C 0.4320(2) 0.3960(2) 0.7604(2) 0.0239(8) Uani 1 1 d . . . . .
H22A H 0.4097 0.3873 0.7972 0.029 Uiso 1 1 calc R U . . .
C23 C 0.2479(2) 0.0952(2) 0.5204(2) 0.0222(8) Uani 1 1 d . . . . .
C24 C 0.1984(2) 0.0180(2) 0.4580(2) 0.0226(8) Uani 1 1 d . . . . .
C25 C 0.1158(2) 0.0113(2) 0.4199(2) 0.0249(8) Uani 1 1 d . . . . .
H25A H 0.0824 -0.0398 0.3773 0.030 Uiso 1 1 calc R U . . .
C26 C 0.0790(2) 0.0750(2) 0.4404(2) 0.0249(8) Uani 1 1 d . . . . .
C27 C 0.1292(2) 0.1494(2) 0.5031(2) 0.0260(8) Uani 1 1 d . . . . .
H27A H 0.1054 0.1936 0.5189 0.031 Uiso 1 1 calc R U . . .
C28 C 0.2126(2) 0.1613(2) 0.5434(2) 0.0243(8) Uani 1 1 d . . . . .
C29 C 0.2291(2) -0.0577(2) 0.4262(2) 0.0255(8) Uani 1 1 d . . . . .
H29A H 0.2820 -0.0515 0.4714 0.031 Uiso 1 1 calc R U . . .
C30 C 0.1710(3) -0.1364(2) 0.4062(3) 0.0380(10) Uani 1 1 d . . . . .
H30A H 0.1550 -0.1293 0.4533 0.057 Uiso 1 1 calc R U . . .
H30B H 0.1985 -0.1806 0.3973 0.057 Uiso 1 1 calc R U . . .
H30C H 0.1225 -0.1493 0.3552 0.057 Uiso 1 1 calc R U . . .
C31 C 0.2456(3) -0.0624(3) 0.3494(3) 0.0335(10) Uani 1 1 d . . . . .
H31A H 0.2615 -0.1127 0.3264 0.050 Uiso 1 1 calc R U . . .
H31B H 0.2896 -0.0162 0.3658 0.050 Uiso 1 1 calc R U . . .
H31C H 0.1962 -0.0614 0.3066 0.050 Uiso 1 1 calc R U . . .
C32 C -0.0114(2) 0.0650(2) 0.3970(3) 0.0288(9) Uani 1 1 d . . . . .
H32A H -0.0366 0.0064 0.3596 0.035 Uiso 1 1 calc R U . . .
C33 C -0.0292(3) 0.1120(3) 0.3421(3) 0.0366(10) Uani 1 1 d . . . . .
H33A H -0.0882 0.1028 0.3136 0.055 Uiso 1 1 calc R U . . .
H33B H -0.0057 0.0934 0.3001 0.055 Uiso 1 1 calc R U . . .
H33C H -0.0051 0.1698 0.3774 0.055 Uiso 1 1 calc R U . . .
C34 C -0.0500(2) 0.0903(3) 0.4616(3) 0.0347(10) Uani 1 1 d . . . . .
H34A H -0.1093 0.0765 0.4322 0.052 Uiso 1 1 calc R U . . .
H34B H -0.0302 0.1488 0.4956 0.052 Uiso 1 1 calc R U . . .
H34C H -0.0351 0.0618 0.4981 0.052 Uiso 1 1 calc R U . . .
C35 C 0.2589(2) 0.2484(2) 0.6088(3) 0.0279(9) Uani 1 1 d . . . . .
H35A H 0.3178 0.2496 0.6339 0.034 Uiso 1 1 calc R U . . .
C36 C 0.2503(3) 0.3058(2) 0.5657(3) 0.0373(10) Uani 1 1 d . . . . .
H36A H 0.2794 0.3610 0.6076 0.056 Uiso 1 1 calc R U . . .
H36B H 0.1926 0.3037 0.5388 0.056 Uiso 1 1 calc R U . . .
H36C H 0.2733 0.2897 0.5232 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2281(3) 0.2736(3) 0.6796(3) 0.0386(11) Uani 1 1 d . . . . .
H37A H 0.2349 0.2355 0.7061 0.058 Uiso 1 1 calc R U . . .
H37B H 0.1705 0.2731 0.6563 0.058 Uiso 1 1 calc R U . . .
H37C H 0.2594 0.3281 0.7216 0.058 Uiso 1 1 calc R U . . .
C38 C 0.7436(2) 0.3749(2) 0.9588(2) 0.0203(7) Uani 1 1 d . . . . .
C39 C 0.7588(2) 0.3000(2) 0.9595(2) 0.0222(8) Uani 1 1 d . . . . .
C40 C 0.8240(2) 0.3033(2) 1.0285(2) 0.0249(8) Uani 1 1 d . . . . .
H40A H 0.8334 0.2538 1.0310 0.030 Uiso 1 1 calc R U . . .
C41 C 0.8762(2) 0.3754(2) 1.0943(2) 0.0251(8) Uani 1 1 d . . . . .
C42 C 0.8577(2) 0.4469(2) 1.0917(2) 0.0238(8) Uani 1 1 d . . . . .
H42A H 0.8913 0.4966 1.1368 0.029 Uiso 1 1 calc R U . . .
C43 C 0.7922(2) 0.4496(2) 1.0263(2) 0.0232(8) Uani 1 1 d . . . . .
C44 C 0.7080(2) 0.2158(2) 0.8922(2) 0.0231(8) Uani 1 1 d . . . . .
H44A H 0.6706 0.2223 0.8424 0.028 Uiso 1 1 calc R U . . .
C45 C 0.7623(2) 0.1621(2) 0.8635(3) 0.0310(9) Uani 1 1 d . . . . .
H45A H 0.7990 0.1910 0.8483 0.046 Uiso 1 1 calc R U . . .
H45B H 0.7282 0.1121 0.8146 0.046 Uiso 1 1 calc R U . . .
H45C H 0.7944 0.1489 0.9094 0.046 Uiso 1 1 calc R U . . .
C46 C 0.6561(2) 0.1757(2) 0.9245(3) 0.0316(9) Uani 1 1 d . . . . .
H46A H 0.6282 0.1201 0.8830 0.047 Uiso 1 1 calc R U . . .
H46B H 0.6158 0.2062 0.9338 0.047 Uiso 1 1 calc R U . . .
H46C H 0.6910 0.1750 0.9776 0.047 Uiso 1 1 calc R U . . .
C47 C 0.9497(2) 0.3771(2) 1.1654(3) 0.0297(9) Uani 1 1 d . . . . .
H47A H 0.9797 0.4350 1.2014 0.036 Uiso 1 1 calc R U . . .
C48 C 0.9254(3) 0.3430(3) 1.2211(3) 0.0383(11) Uani 1 1 d . . . . .
H48A H 0.9741 0.3500 1.2695 0.057 Uiso 1 1 calc R U . . .
H48B H 0.8984 0.2854 1.1885 0.057 Uiso 1 1 calc R U . . .
H48C H 0.8881 0.3720 1.2410 0.057 Uiso 1 1 calc R U . . .
C49 C 1.0075(3) 0.3332(3) 1.1327(3) 0.0415(11) Uani 1 1 d . . . . .
H49A H 1.0569 0.3399 1.1802 0.062 Uiso 1 1 calc R U . . .
H49B H 1.0220 0.3560 1.0974 0.062 Uiso 1 1 calc R U . . .
H49C H 0.9808 0.2755 1.0994 0.062 Uiso 1 1 calc R U . . .
C50 C 0.7838(2) 0.5348(2) 1.0357(2) 0.0261(8) Uani 1 1 d . . . . .
H50A H 0.7302 0.5296 0.9920 0.031 Uiso 1 1 calc R U . . .
C51 C 0.8514(3) 0.5758(3) 1.0190(3) 0.0370(10) Uani 1 1 d . . . . .
H51A H 0.8477 0.6313 1.0283 0.055 Uiso 1 1 calc R U . . .
H51B H 0.8447 0.5456 0.9609 0.055 Uiso 1 1 calc R U . . .
H51C H 0.9046 0.5765 1.0575 0.055 Uiso 1 1 calc R U . . .
C52 C 0.7851(3) 0.5863(2) 1.1218(3) 0.0364(10) Uani 1 1 d . . . . .
H52A H 0.7728 0.6377 1.1228 0.055 Uiso 1 1 calc R U . . .
H52B H 0.8391 0.5970 1.1654 0.055 Uiso 1 1 calc R U . . .
H52C H 0.7443 0.5573 1.1326 0.055 Uiso 1 1 calc R U . . .
Co2 Co 0.49714(3) 0.24442(3) 0.24532(3) 0.02116(15) Uani 1 1 d . . . . .
S3 S 0.64424(5) 0.37309(5) 0.42107(6) 0.0216(2) Uani 1 1 d . . . . .
S4 S 0.31707(6) 0.11900(6) 0.14309(6) 0.0240(2) Uani 1 1 d . . . . .
O5 O 0.60260(16) 0.33072(17) 0.45369(16) 0.0293(6) Uani 1 1 d . . . . .
O6 O 0.64794(16) 0.45837(16) 0.44688(16) 0.0283(6) Uani 1 1 d . . . . .
O7 O 0.32165(17) 0.03754(16) 0.13308(17) 0.0327(7) Uani 1 1 d . . . . .
O8 O 0.30492(16) 0.16826(17) 0.21607(16) 0.0297(6) Uani 1 1 d . . . . .
N6 N 0.53481(18) 0.24069(19) 0.16403(19) 0.0225(7) Uani 1 1 d . . . . .
N7 N 0.60106(19) 0.32905(18) 0.31931(19) 0.0227(7) Uani 1 1 d . . . . .
N8 N 0.40143(19) 0.16688(18) 0.1455(2) 0.0239(7) Uani 1 1 d . . . . .
N9 N 0.44467(18) 0.29200(18) 0.32266(19) 0.0231(7) Uani 1 1 d . . . . .
N10 N 0.50021(19) 0.16593(18) 0.29791(19) 0.0248(7) Uani 1 1 d . . . . .
C53 C 0.4978(2) 0.1735(2) 0.0868(2) 0.0251(8) Uani 1 1 d . . . . .
C54 C 0.5305(2) 0.1436(2) 0.0264(2) 0.0279(9) Uani 1 1 d . . . . .
H54A H 0.5819 0.1716 0.0344 0.033 Uiso 1 1 calc R U . . .
C55 C 0.4871(3) 0.0728(3) -0.0451(3) 0.0318(9) Uani 1 1 d . . . . .
H55A H 0.5083 0.0525 -0.0868 0.038 Uiso 1 1 calc R U . . .
C56 C 0.4124(3) 0.0318(3) -0.0555(3) 0.0324(9) Uani 1 1 d . . . . .
H56A H 0.3824 -0.0157 -0.1053 0.039 Uiso 1 1 calc R U . . .
C57 C 0.3810(2) 0.0583(2) 0.0046(2) 0.0294(9) Uani 1 1 d . . . . .
H57A H 0.3311 0.0277 -0.0031 0.035 Uiso 1 1 calc R U . . .
C58 C 0.4228(2) 0.1311(2) 0.0782(2) 0.0247(8) Uani 1 1 d . . . . .
C59 C 0.6022(2) 0.3018(2) 0.1857(2) 0.0233(8) Uani 1 1 d . . . . .
C60 C 0.6297(2) 0.3200(2) 0.1302(3) 0.0266(8) Uani 1 1 d . . . . .
H60A H 0.6016 0.2898 0.0712 0.032 Uiso 1 1 calc R U . . .
C61 C 0.6983(2) 0.3825(2) 0.1623(3) 0.0299(9) Uani 1 1 d . . . . .
H61A H 0.7183 0.3940 0.1252 0.036 Uiso 1 1 calc R U . . .
C62 C 0.7375(2) 0.4281(2) 0.2482(3) 0.0290(9) Uani 1 1 d . . . . .
H62A H 0.7851 0.4697 0.2694 0.035 Uiso 1 1 calc R U . . .
C63 C 0.7089(2) 0.4143(2) 0.3037(3) 0.0271(8) Uani 1 1 d . . . . .
H63A H 0.7358 0.4472 0.3623 0.033 Uiso 1 1 calc R U . . .
C64 C 0.6396(2) 0.3511(2) 0.2728(2) 0.0250(8) Uani 1 1 d . . . . .
C65 C 0.4224(2) 0.3622(2) 0.3337(2) 0.0250(8) Uani 1 1 d . . . . .
H65A H 0.4267 0.3881 0.2987 0.030 Uiso 1 1 calc R U . . .
C66 C 0.3934(2) 0.3975(2) 0.3949(3) 0.0294(9) Uani 1 1 d . . . . .
H66A H 0.3800 0.4481 0.4030 0.035 Uiso 1 1 calc R U . . .
C67 C 0.3840(2) 0.3590(2) 0.4441(3) 0.0289(9) Uani 1 1 d . . . . .
H67A H 0.3635 0.3823 0.4858 0.035 Uiso 1 1 calc R U . . .
C68 C 0.4049(2) 0.2850(2) 0.4318(2) 0.0245(8) Uani 1 1 d . . . . .
H68A H 0.3983 0.2568 0.4642 0.029 Uiso 1 1 calc R U . . .
C69 C 0.4358(2) 0.2537(2) 0.3708(2) 0.0240(8) Uani 1 1 d . . . . .
C70 C 0.4640(2) 0.1790(2) 0.3527(2) 0.0240(8) Uani 1 1 d . . . . .
C71 C 0.4547(2) 0.1239(2) 0.3872(2) 0.0283(9) Uani 1 1 d . . . . .
H71A H 0.4284 0.1330 0.4251 0.034 Uiso 1 1 calc R U . . .
C72 C 0.4847(3) 0.0556(2) 0.3652(3) 0.0322(9) Uani 1 1 d . . . . .
H72A H 0.4813 0.0188 0.3902 0.039 Uiso 1 1 calc R U . . .
C73 C 0.5190(3) 0.0413(2) 0.3078(3) 0.0357(10) Uani 1 1 d . . . . .
H73A H 0.5380 -0.0062 0.2910 0.043 Uiso 1 1 calc R U . . .
C74 C 0.5259(2) 0.0977(2) 0.2739(2) 0.0281(9) Uani 1 1 d . . . . .
H74A H 0.5492 0.0877 0.2334 0.034 Uiso 1 1 calc R U . . .
C75 C 0.7490(2) 0.3652(2) 0.4580(2) 0.0256(8) Uani 1 1 d . . . . .
C76 C 0.7778(2) 0.3035(2) 0.4124(3) 0.0300(9) Uani 1 1 d . . . . .
C77 C 0.8620(3) 0.3095(3) 0.4433(3) 0.0372(10) Uani 1 1 d . . . . .
H77A H 0.8820 0.2692 0.4115 0.045 Uiso 1 1 calc R U . . .
C78 C 0.9166(3) 0.3705(3) 0.5169(3) 0.0431(12) Uani 1 1 d . . . . .
C79 C 0.8848(3) 0.4262(3) 0.5647(3) 0.0437(12) Uani 1 1 d . . . . .
H79A H 0.9213 0.4672 0.6175 0.052 Uiso 1 1 calc R U . . .
C80 C 0.8023(3) 0.4246(3) 0.5387(3) 0.0344(10) Uani 1 1 d . . . . .
C81 C 0.7254(3) 0.2255(3) 0.3364(3) 0.0405(11) Uani 1 1 d . . . . .
H81A H 0.6679 0.2303 0.3179 0.049 Uiso 1 1 calc R U . . .
C82 C 0.7502(3) 0.2075(3) 0.2614(3) 0.0519(14) Uani 1 1 d . . . . .
H82A H 0.7091 0.1620 0.2120 0.078 Uiso 1 1 calc R U . . .
H82B H 0.8030 0.1938 0.2750 0.078 Uiso 1 1 calc R U . . .
H82C H 0.7542 0.2554 0.2492 0.078 Uiso 1 1 calc R U . . .
C83 C 0.7298(3) 0.1568(3) 0.3654(4) 0.0574(15) Uani 1 1 d . . . . .
H83A H 0.6943 0.1061 0.3185 0.086 Uiso 1 1 calc R U . . .
H83B H 0.7118 0.1690 0.4118 0.086 Uiso 1 1 calc R U . . .
H83C H 0.7859 0.1514 0.3843 0.086 Uiso 1 1 calc R U . . .
C84 C 1.0071(3) 0.3727(4) 0.5466(4) 0.0602(16) Uani 1 1 d . . . . .
H84A H 1.0138 0.3201 0.5107 0.072 Uiso 0.5 1 calc R U P A 1
H84B H 0.9990 0.3127 0.5237 0.072 Uiso 0.5 1 calc R U P B 2
C85 C 1.0469(3) 0.3864(5) 0.6337(4) 0.085(2) Uani 1 1 d . . . . .
H85A H 1.0243 0.3406 0.6421 0.127 Uiso 1 1 calc R U . . .
H85B H 1.0379 0.4360 0.6696 0.127 Uiso 1 1 calc R U . . .
H85C H 1.1053 0.3918 0.6485 0.127 Uiso 1 1 calc R U . . .
C86 C 1.0553(6) 0.4394(8) 0.5398(10) 0.062(4) Uani 0.5 1 d . . P C 1
H86A H 1.0344 0.4329 0.4813 0.094 Uiso 0.5 1 calc R U P C 1
H86B H 1.1125 0.4375 0.5579 0.094 Uiso 0.5 1 calc R U P C 1
H86C H 1.0505 0.4916 0.5757 0.094 Uiso 0.5 1 calc R U P C 1
C86B C 1.0420(7) 0.3834(9) 0.4878(10) 0.070(4) Uani 0.5 1 d . . P C 2
H86D H 1.0043 0.3489 0.4297 0.105 Uiso 0.5 1 calc R U P C 2
H86E H 1.0941 0.3683 0.4990 0.105 Uiso 0.5 1 calc R U P C 2
H86F H 1.0504 0.4401 0.4959 0.105 Uiso 0.5 1 calc R U P C 2
C87 C 0.7758(3) 0.4834(3) 0.6028(3) 0.0359(10) Uani 1 1 d . . . . .
H87A H 0.7150 0.4715 0.5777 0.043 Uiso 1 1 calc R U . . .
C88 C 0.8015(3) 0.4705(3) 0.6844(3) 0.0484(13) Uani 1 1 d . . . . .
H88A H 0.7785 0.4143 0.6714 0.073 Uiso 1 1 calc R U . . .
H88B H 0.7815 0.5066 0.7231 0.073 Uiso 1 1 calc R U . . .
H88C H 0.8610 0.4825 0.7108 0.073 Uiso 1 1 calc R U . . .
C89 C 0.8092(3) 0.5713(3) 0.6199(3) 0.0491(13) Uani 1 1 d . . . . .
H89A H 0.7880 0.6075 0.6572 0.074 Uiso 1 1 calc R U . . .
H89B H 0.7922 0.5772 0.5668 0.074 Uiso 1 1 calc R U . . .
H89C H 0.8687 0.5852 0.6468 0.074 Uiso 1 1 calc R U . . .
C90 C 0.2364(2) 0.1187(2) 0.0532(2) 0.0247(8) Uani 1 1 d . . . . .
C91 C 0.2325(2) 0.1949(2) 0.0500(2) 0.0238(8) Uani 1 1 d . . . . .
C92 C 0.1736(2) 0.1965(2) -0.0209(2) 0.0269(8) Uani 1 1 d . . . . .
H92A H 0.1719 0.2470 -0.0244 0.032 Uiso 1 1 calc R U . . .
C93 C 0.1173(2) 0.1273(2) -0.0867(2) 0.0255(8) Uani 1 1 d . . . . .
C94 C 0.1201(2) 0.0544(2) -0.0797(2) 0.0257(8) Uani 1 1 d . . . . .
H94A H 0.0808 0.0069 -0.1230 0.031 Uiso 1 1 calc R U . . .
C95 C 0.1784(2) 0.0476(2) -0.0115(2) 0.0264(8) Uani 1 1 d . . . . .
C96 C 0.2855(2) 0.2767(2) 0.1194(2) 0.0241(8) Uani 1 1 d . . . . .
H96A H 0.3236 0.2664 0.1661 0.029 Uiso 1 1 calc R U . . .
C97 C 0.2321(3) 0.3279(2) 0.1545(3) 0.0316(9) Uani 1 1 d . . . . .
H97A H 0.2034 0.2993 0.1769 0.047 Uiso 1 1 calc R U . . .
H97B H 0.1924 0.3371 0.1095 0.047 Uiso 1 1 calc R U . . .
H97C H 0.2665 0.3801 0.1996 0.047 Uiso 1 1 calc R U . . .
C98 C 0.3369(2) 0.3214(2) 0.0902(3) 0.0294(9) Uani 1 1 d . . . . .
H98A H 0.3681 0.3743 0.1358 0.044 Uiso 1 1 calc R U . . .
H98B H 0.3013 0.3287 0.0415 0.044 Uiso 1 1 calc R U . . .
H98C H 0.3744 0.2898 0.0744 0.044 Uiso 1 1 calc R U . . .
C99 C 0.0519(2) 0.1309(2) -0.1616(3) 0.0304(9) Uani 1 1 d . . . . .
H99A H 0.0236 0.0740 -0.2036 0.036 Uiso 1 1 calc R U . . .
C100 C -0.0114(3) 0.1703(3) -0.1352(3) 0.0442(12) Uani 1 1 d . . . . .
H10A H -0.0547 0.1696 -0.1846 0.066 Uiso 1 1 calc R U . . .
H10B H 0.0146 0.2264 -0.0940 0.066 Uiso 1 1 calc R U . . .
H10C H -0.0345 0.1404 -0.1101 0.066 Uiso 1 1 calc R U . . .
C101 C 0.0867(3) 0.1741(3) -0.2048(3) 0.0362(10) Uani 1 1 d . . . . .
H10D H 0.0431 0.1690 -0.2564 0.054 Uiso 1 1 calc R U . . .
H10E H 0.1289 0.1494 -0.2188 0.054 Uiso 1 1 calc R U . . .
H10F H 0.1104 0.2314 -0.1669 0.054 Uiso 1 1 calc R U . . .
C102 C 0.1691(3) -0.0379(2) -0.0140(3) 0.0329(10) Uani 1 1 d . . . . .
H10V H 0.2155 -0.0369 0.0349 0.039 Uiso 1 1 calc R U . . .
C103 C 0.0893(3) -0.0630(3) -0.0056(3) 0.0423(11) Uani 1 1 d . . . . .
H10G H 0.0835 -0.1174 -0.0070 0.063 Uiso 1 1 calc R U . . .
H10H H 0.0432 -0.0627 -0.0522 0.063 Uiso 1 1 calc R U . . .
H10I H 0.0904 -0.0247 0.0478 0.063 Uiso 1 1 calc R U . . .
C104 C 0.1707(3) -0.0994(3) -0.0950(3) 0.0483(13) Uani 1 1 d . . . . .
H10J H 0.1711 -0.1518 -0.0918 0.072 Uiso 1 1 calc R U . . .
H10K H 0.2197 -0.0804 -0.1018 0.072 Uiso 1 1 calc R U . . .
H10L H 0.1224 -0.1053 -0.1433 0.072 Uiso 1 1 calc R U . . .
O9 O 0.07165(18) 0.08558(18) 0.1993(2) 0.0415(8) Uani 1 1 d . . . . .
C105 C 0.1401(3) 0.0594(3) 0.2386(3) 0.0439(11) Uani 1 1 d . . . . .
H10M H 0.1675 0.0385 0.2000 0.053 Uiso 1 1 calc R U . . .
H10N H 0.1223 0.0155 0.2530 0.053 Uiso 1 1 calc R U . . .
C106 C 0.1978(3) 0.1309(3) 0.3172(3) 0.0377(10) Uani 1 1 d . . . . .
H10O H 0.2549 0.1328 0.3238 0.045 Uiso 1 1 calc R U . . .
H10P H 0.1920 0.1293 0.3678 0.045 Uiso 1 1 calc R U . . .
C107 C 0.1708(3) 0.2038(3) 0.3017(3) 0.0445(11) Uani 1 1 d . . . . .
H10Q H 0.1486 0.2333 0.3427 0.053 Uiso 1 1 calc R U . . .
H10R H 0.2168 0.2417 0.3061 0.053 Uiso 1 1 calc R U . . .
C108 C 0.1060(3) 0.1663(3) 0.2138(3) 0.0494(13) Uani 1 1 d . . . . .
H10S H 0.0637 0.1973 0.2086 0.059 Uiso 1 1 calc R U . . .
H10T H 0.1298 0.1653 0.1727 0.059 Uiso 1 1 calc R U . . .
O10 O 1.03345(17) 0.57959(17) 1.19954(18) 0.0349(7) Uani 1 1 d . . . . .
C109 C 1.0737(3) 0.6640(2) 1.2496(3) 0.0373(10) Uani 1 1 d . . . . .
H10W H 1.1032 0.6739 1.3091 0.045 Uiso 1 1 calc R U . . .
H10X H 1.0335 0.6974 1.2466 0.045 Uiso 1 1 calc R U . . .
C110 C 1.1328(3) 0.6851(3) 1.2138(3) 0.0385(10) Uani 1 1 d . . . . .
H11A H 1.1874 0.6785 1.2424 0.046 Uiso 1 1 calc R U . . .
H11B H 1.1377 0.7412 1.2182 0.046 Uiso 1 1 calc R U . . .
C111 C 1.0927(3) 0.6236(3) 1.1223(3) 0.0393(11) Uani 1 1 d . . . . .
H11C H 1.0485 0.6407 1.0885 0.047 Uiso 1 1 calc R U . . .
H11D H 1.1327 0.6139 1.0963 0.047 Uiso 1 1 calc R U . . .
C112 C 1.0600(3) 0.5495(3) 1.1322(3) 0.0371(10) Uani 1 1 d . . . . .
H11E H 1.0140 0.5117 1.0798 0.045 Uiso 1 1 calc R U . . .
H11F H 1.1030 0.5210 1.1462 0.045 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.841(3) . ?
Co1 N4 1.942(3) . ?
Co1 N2 1.974(3) . ?
Co1 N5 1.977(3) . ?
Co1 N3 1.989(3) . ?
S1 O1 1.442(3) . ?
S1 O2 1.455(3) . ?
S1 N2 1.636(3) . ?
S1 C23 1.815(4) . ?
S2 O3 1.430(3) . ?
S2 O4 1.446(3) . ?
S2 N3 1.652(3) . ?
S2 C38 1.810(4) . ?
N1 C1 1.393(5) . ?
N1 C7 1.393(5) . ?
N2 C12 1.409(5) . ?
N3 C6 1.395(5) . ?
N4 C13 1.336(5) . ?
N4 C17 1.356(5) . ?
N5 C22 1.342(5) . ?
N5 C18 1.351(5) . ?
C1 C2 1.397(5) . ?
C1 C6 1.430(5) . ?
C2 C3 1.392(5) . ?
C3 C4 1.376(5) . ?
C4 C5 1.384(5) . ?
C5 C6 1.406(5) . ?
C7 C8 1.404(5) . ?
C7 C12 1.413(5) . ?
C8 C9 1.383(5) . ?
C9 C10 1.387(6) . ?
C10 C11 1.392(6) . ?
C11 C12 1.406(5) . ?
C13 C14 1.391(6) . ?
C14 C15 1.385(6) . ?
C15 C16 1.389(6) . ?
C16 C17 1.389(5) . ?
C17 C18 1.475(5) . ?
C18 C19 1.397(5) . ?
C19 C20 1.378(6) . ?
C20 C21 1.379(6) . ?
C21 C22 1.383(5) . ?
C23 C28 1.417(5) . ?
C23 C24 1.423(5) . ?
C24 C25 1.389(5) . ?
C24 C29 1.531(5) . ?
C25 C26 1.393(5) . ?
C26 C27 1.395(5) . ?
C26 C32 1.514(5) . ?
C27 C28 1.390(5) . ?
C28 C35 1.544(5) . ?
C29 C31 1.527(6) . ?
C29 C30 1.539(5) . ?
C32 C33 1.529(6) . ?
C32 C34 1.534(6) . ?
C35 C36 1.521(6) . ?
C35 C37 1.532(6) . ?
C38 C43 1.418(5) . ?
C38 C39 1.425(5) . ?
C39 C40 1.396(5) . ?
C39 C44 1.535(5) . ?
C40 C41 1.396(5) . ?
C41 C42 1.392(5) . ?
C41 C47 1.512(5) . ?
C42 C43 1.400(5) . ?
C43 C50 1.532(5) . ?
C44 C46 1.527(5) . ?
C44 C45 1.536(5) . ?
C47 C49 1.528(6) . ?
C47 C48 1.536(6) . ?
C50 C52 1.530(6) . ?
C50 C51 1.542(5) . ?
Co2 N6 1.835(3) . ?
Co2 N9 1.971(3) . ?
Co2 N8 1.980(3) . ?
Co2 N7 1.995(3) . ?
Co2 N10 1.999(3) . ?
S3 O5 1.434(3) . ?
S3 O6 1.444(3) . ?
S3 N7 1.621(3) . ?
S3 C75 1.817(4) . ?
S4 O8 1.435(3) . ?
S4 O7 1.447(3) . ?
S4 N8 1.657(3) . ?
S4 C90 1.806(4) . ?
N6 C53 1.396(5) . ?
N6 C59 1.405(5) . ?
N7 C64 1.410(5) . ?
N8 C58 1.387(5) . ?
N9 C65 1.346(5) . ?
N9 C69 1.355(5) . ?
N10 C74 1.348(5) . ?
N10 C70 1.349(5) . ?
C53 C54 1.404(5) . ?
C53 C58 1.420(5) . ?
C54 C55 1.389(6) . ?
C55 C56 1.391(6) . ?
C56 C57 1.374(6) . ?
C57 C58 1.422(5) . ?
C59 C60 1.405(5) . ?
C59 C64 1.410(5) . ?
C60 C61 1.391(6) . ?
C61 C62 1.384(6) . ?
C62 C63 1.381(6) . ?
C63 C64 1.411(5) . ?
C65 C66 1.386(5) . ?
C66 C67 1.378(6) . ?
C67 C68 1.398(5) . ?
C68 C69 1.392(5) . ?
C69 C70 1.467(5) . ?
C70 C71 1.398(5) . ?
C71 C72 1.388(5) . ?
C72 C73 1.364(6) . ?
C73 C74 1.402(6) . ?
C75 C76 1.406(5) . ?
C75 C80 1.420(6) . ?
C76 C77 1.407(6) . ?
C76 C81 1.525(6) . ?
C77 C78 1.370(6) . ?
C78 C79 1.398(6) . ?
C78 C84 1.526(6) . ?
C79 C80 1.394(6) . ?
C80 C87 1.537(6) . ?
C81 C83 1.530(7) . ?
C81 C82 1.538(7) . ?
C84 C85 1.447(8) . ?
C84 C86B 1.488(14) . ?
C84 C86 1.496(13) . ?
C87 C89 1.537(7) . ?
C87 C88 1.541(6) . ?
C90 C95 1.415(5) . ?
C90 C91 1.421(5) . ?
C91 C92 1.400(5) . ?
C91 C96 1.526(5) . ?
C92 C93 1.392(5) . ?
C93 C94 1.388(5) . ?
C93 C99 1.518(5) . ?
C94 C95 1.402(5) . ?
C95 C102 1.537(5) . ?
C96 C98 1.527(5) . ?
C96 C97 1.544(5) . ?
C99 C100 1.529(6) . ?
C99 C101 1.537(6) . ?
C102 C104 1.534(6) . ?
C102 C103 1.541(6) . ?
O9 C105 1.429(5) . ?
O9 C108 1.435(5) . ?
C105 C106 1.508(6) . ?
C106 C107 1.549(6) . ?
C107 C108 1.505(7) . ?
O10 C112 1.432(5) . ?
O10 C109 1.441(5) . ?
C109 C110 1.519(6) . ?
C110 C111 1.525(6) . ?
C111 C112 1.521(6) . ?

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
N1 Co1 N4 167.45(13) . . ?
N1 Co1 N2 82.10(13) . . ?
N4 Co1 N2 95.12(13) . . ?
N1 Co1 N5 111.02(13) . . ?
N4 Co1 N5 81.50(13) . . ?
N2 Co1 N5 108.01(13) . . ?
N1 Co1 N3 81.72(13) . . ?
N4 Co1 N3 97.99(13) . . ?
N2 Co1 N3 159.60(13) . . ?
N5 Co1 N3 89.39(12) . . ?
O1 S1 O2 115.10(17) . . ?
O1 S1 N2 108.97(16) . . ?
O2 S1 N2 107.54(16) . . ?
O1 S1 C23 110.30(17) . . ?
O2 S1 C23 104.72(16) . . ?
N2 S1 C23 110.07(17) . . ?
O3 S2 O4 115.66(16) . . ?
O3 S2 N3 108.04(16) . . ?
O4 S2 N3 110.47(16) . . ?
O3 S2 C38 105.89(16) . . ?
O4 S2 C38 111.13(17) . . ?
N3 S2 C38 105.02(16) . . ?
C1 N1 C7 126.1(3) . . ?
C1 N1 Co1 114.8(2) . . ?
C7 N1 Co1 118.5(2) . . ?
C12 N2 S1 121.2(3) . . ?
C12 N2 Co1 112.9(2) . . ?
S1 N2 Co1 125.70(18) . . ?
C6 N3 S2 117.3(2) . . ?
C6 N3 Co1 108.2(2) . . ?
S2 N3 Co1 127.22(18) . . ?
C13 N4 C17 118.7(3) . . ?
C13 N4 Co1 125.5(3) . . ?
C17 N4 Co1 115.8(2) . . ?
C22 N5 C18 119.3(3) . . ?
C22 N5 Co1 124.9(3) . . ?
C18 N5 Co1 115.3(2) . . ?
N1 C1 C2 127.8(3) . . ?
N1 C1 C6 111.5(3) . . ?
C2 C1 C6 120.5(3) . . ?
C3 C2 C1 120.4(4) . . ?
C4 C3 C2 118.9(4) . . ?
C3 C4 C5 122.3(4) . . ?
C4 C5 C6 120.1(4) . . ?
N3 C6 C5 128.3(3) . . ?
N3 C6 C1 114.0(3) . . ?
C5 C6 C1 117.7(3) . . ?
N1 C7 C8 126.5(3) . . ?
N1 C7 C12 112.7(3) . . ?
C8 C7 C12 120.6(3) . . ?
C9 C8 C7 119.8(4) . . ?
C8 C9 C10 119.5(4) . . ?
C9 C10 C11 122.1(4) . . ?
C10 C11 C12 119.0(4) . . ?
N2 C12 C11 127.9(4) . . ?
N2 C12 C7 113.2(3) . . ?
C11 C12 C7 118.9(3) . . ?
N4 C13 C14 122.5(4) . . ?
C15 C14 C13 118.7(4) . . ?
C14 C15 C16 119.4(4) . . ?
C15 C16 C17 118.7(4) . . ?
N4 C17 C16 121.9(4) . . ?
N4 C17 C18 114.0(3) . . ?
C16 C17 C18 124.1(4) . . ?
N5 C18 C19 121.1(3) . . ?
N5 C18 C17 113.1(3) . . ?
C19 C18 C17 125.8(4) . . ?
C20 C19 C18 118.8(4) . . ?
C19 C20 C21 120.0(4) . . ?
C20 C21 C22 118.6(4) . . ?
N5 C22 C21 122.1(4) . . ?
C28 C23 C24 120.4(3) . . ?
C28 C23 S1 116.6(3) . . ?
C24 C23 S1 122.8(3) . . ?
C25 C24 C23 117.4(3) . . ?
C25 C24 C29 117.0(3) . . ?
C23 C24 C29 125.5(3) . . ?
C24 C25 C26 123.8(3) . . ?
C25 C26 C27 117.2(3) . . ?
C25 C26 C32 122.0(3) . . ?
C27 C26 C32 120.8(3) . . ?
C28 C27 C26 122.5(4) . . ?
C27 C28 C23 118.7(3) . . ?
C27 C28 C35 115.4(3) . . ?
C23 C28 C35 125.9(3) . . ?
C31 C29 C24 109.2(3) . . ?
C31 C29 C30 110.7(3) . . ?
C24 C29 C30 113.5(3) . . ?
C26 C32 C33 111.5(3) . . ?
C26 C32 C34 110.7(3) . . ?
C33 C32 C34 111.0(3) . . ?
C36 C35 C37 111.7(3) . . ?
C36 C35 C28 109.8(3) . . ?
C37 C35 C28 110.4(3) . . ?
C43 C38 C39 121.0(3) . . ?
C43 C38 S2 122.4(3) . . ?
C39 C38 S2 116.2(3) . . ?
C40 C39 C38 117.3(3) . . ?
C40 C39 C44 117.0(3) . . ?
C38 C39 C44 125.7(3) . . ?
C39 C40 C41 123.6(4) . . ?
C42 C41 C40 116.8(3) . . ?
C42 C41 C47 120.7(3) . . ?
C40 C41 C47 122.4(3) . . ?
C41 C42 C43 123.5(3) . . ?
C42 C43 C38 117.5(3) . . ?
C42 C43 C50 114.8(3) . . ?
C38 C43 C50 127.7(3) . . ?
C46 C44 C39 110.6(3) . . ?
C46 C44 C45 110.6(3) . . ?
C39 C44 C45 111.2(3) . . ?
C41 C47 C49 111.4(3) . . ?
C41 C47 C48 111.9(3) . . ?
C49 C47 C48 111.2(4) . . ?
C52 C50 C43 112.1(3) . . ?
C52 C50 C51 111.0(3) . . ?
C43 C50 C51 109.7(3) . . ?
N6 Co2 N9 153.33(14) . . ?
N6 Co2 N8 81.41(13) . . ?
N9 Co2 N8 100.35(13) . . ?
N6 Co2 N7 82.05(13) . . ?
N9 Co2 N7 92.25(12) . . ?
N8 Co2 N7 162.74(13) . . ?
N6 Co2 N10 126.69(14) . . ?
N9 Co2 N10 79.98(13) . . ?
N8 Co2 N10 89.39(13) . . ?
N7 Co2 N10 104.49(12) . . ?
O5 S3 O6 117.21(17) . . ?
O5 S3 N7 108.03(16) . . ?
O6 S3 N7 108.20(16) . . ?
O5 S3 C75 106.68(17) . . ?
O6 S3 C75 106.06(17) . . ?
N7 S3 C75 110.60(17) . . ?
O8 S4 O7 116.23(17) . . ?
O8 S4 N8 107.67(16) . . ?
O7 S4 N8 109.51(17) . . ?
O8 S4 C90 106.76(18) . . ?
O7 S4 C90 111.14(17) . . ?
N8 S4 C90 104.88(17) . . ?
C53 N6 C59 124.9(3) . . ?
C53 N6 Co2 116.9(3) . . ?
C59 N6 Co2 118.0(3) . . ?
C64 N7 S3 118.5(3) . . ?
C64 N7 Co2 112.2(2) . . ?
S3 N7 Co2 129.33(18) . . ?
C58 N8 S4 117.2(3) . . ?
C58 N8 Co2 110.7(2) . . ?
S4 N8 Co2 127.96(18) . . ?
C65 N9 C69 119.0(3) . . ?
C65 N9 Co2 123.7(3) . . ?
C69 N9 Co2 117.1(3) . . ?
C74 N10 C70 119.8(3) . . ?
C74 N10 Co2 124.1(3) . . ?
C70 N10 Co2 115.5(2) . . ?
N6 C53 C54 127.0(4) . . ?
N6 C53 C58 111.3(3) . . ?
C54 C53 C58 121.4(4) . . ?
C55 C54 C53 119.3(4) . . ?
C54 C55 C56 119.8(4) . . ?
C57 C56 C55 121.6(4) . . ?
C56 C57 C58 120.5(4) . . ?
N8 C58 C57 128.9(4) . . ?
N8 C58 C53 113.9(3) . . ?
C57 C58 C53 117.2(4) . . ?
C60 C59 N6 126.8(4) . . ?
C60 C59 C64 120.1(4) . . ?
N6 C59 C64 113.0(3) . . ?
C61 C60 C59 119.4(4) . . ?
C62 C61 C60 120.2(4) . . ?
C63 C62 C61 121.4(4) . . ?
C62 C63 C64 119.6(4) . . ?
N7 C64 C63 127.6(4) . . ?
N7 C64 C59 113.3(3) . . ?
C63 C64 C59 119.0(4) . . ?
N9 C65 C66 121.7(4) . . ?
C67 C66 C65 119.7(4) . . ?
C66 C67 C68 119.1(4) . . ?
C69 C68 C67 118.4(4) . . ?
N9 C69 C68 122.0(3) . . ?
N9 C69 C70 112.8(3) . . ?
C68 C69 C70 125.2(3) . . ?
N10 C70 C71 121.0(4) . . ?
N10 C70 C69 114.3(3) . . ?
C71 C70 C69 124.7(4) . . ?
C72 C71 C70 118.9(4) . . ?
C73 C72 C71 119.9(4) . . ?
C72 C73 C74 119.2(4) . . ?
N10 C74 C73 121.1(4) . . ?
C76 C75 C80 120.0(4) . . ?
C76 C75 S3 123.8(3) . . ?
C80 C75 S3 116.2(3) . . ?
C75 C76 C77 118.1(4) . . ?
C75 C76 C81 125.9(4) . . ?
C77 C76 C81 115.7(4) . . ?
C78 C77 C76 123.2(4) . . ?
C77 C78 C79 117.0(4) . . ?
C77 C78 C84 120.2(4) . . ?
C79 C78 C84 122.7(4) . . ?
C80 C79 C78 123.3(4) . . ?
C79 C80 C75 117.6(4) . . ?
C79 C80 C87 116.9(4) . . ?
C75 C80 C87 125.3(4) . . ?
C76 C81 C83 107.5(4) . . ?
C76 C81 C82 113.6(4) . . ?
C83 C81 C82 111.3(4) . . ?
C85 C84 C86B 130.2(7) . . ?
C85 C84 C86 103.8(8) . . ?
C85 C84 C78 115.1(5) . . ?
C86B C84 C78 112.1(6) . . ?
C86 C84 C78 112.4(6) . . ?
C80 C87 C89 110.6(4) . . ?
C80 C87 C88 111.0(4) . . ?
C89 C87 C88 111.6(4) . . ?
C95 C90 C91 120.2(3) . . ?
C95 C90 S4 123.2(3) . . ?
C91 C90 S4 116.6(3) . . ?
C92 C91 C90 118.2(3) . . ?
C92 C91 C96 116.3(3) . . ?
C90 C91 C96 125.5(3) . . ?
C93 C92 C91 122.8(4) . . ?
C94 C93 C92 117.5(3) . . ?
C94 C93 C99 120.5(3) . . ?
C92 C93 C99 121.9(3) . . ?
C93 C94 C95 123.0(4) . . ?
C94 C95 C90 118.2(3) . . ?
C94 C95 C102 114.8(3) . . ?
C90 C95 C102 127.0(4) . . ?
C91 C96 C98 112.3(3) . . ?
C91 C96 C97 109.9(3) . . ?
C98 C96 C97 111.8(3) . . ?
C93 C99 C100 110.3(3) . . ?
C93 C99 C101 112.7(3) . . ?
C100 C99 C101 110.9(4) . . ?
C104 C102 C95 111.5(4) . . ?
C104 C102 C103 110.5(4) . . ?
C95 C102 C103 109.6(3) . . ?
C105 O9 C108 104.0(3) . . ?
O9 C105 C106 107.9(4) . . ?
C105 C106 C107 102.9(4) . . ?
C108 C107 C106 104.1(4) . . ?
O9 C108 C107 106.0(4) . . ?
C112 O10 C109 108.9(3) . . ?
O10 C109 C110 106.8(3) . . ?
C109 C110 C111 102.0(4) . . ?
C112 C111 C110 100.9(4) . . ?
O10 C112 C111 105.6(3) . . ?

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
N4 Co1 N1 C1 116.5(6) . . . . ?
N2 Co1 N1 C1 -165.6(3) . . . . ?
N5 Co1 N1 C1 -59.2(3) . . . . ?
N3 Co1 N1 C1 26.9(2) . . . . ?
N4 Co1 N1 C7 -72.0(7) . . . . ?
N2 Co1 N1 C7 6.0(3) . . . . ?
N5 Co1 N1 C7 112.3(3) . . . . ?
N3 Co1 N1 C7 -161.5(3) . . . . ?
O1 S1 N2 C12 -84.3(3) . . . . ?
O2 S1 N2 C12 150.3(3) . . . . ?
C23 S1 N2 C12 36.7(3) . . . . ?
O1 S1 N2 Co1 100.8(2) . . . . ?
O2 S1 N2 Co1 -24.6(3) . . . . ?
C23 S1 N2 Co1 -138.2(2) . . . . ?
O3 S2 N3 C6 176.3(3) . . . . ?
O4 S2 N3 C6 -56.3(3) . . . . ?
C38 S2 N3 C6 63.6(3) . . . . ?
O3 S2 N3 Co1 -37.3(3) . . . . ?
O4 S2 N3 Co1 90.1(2) . . . . ?
C38 S2 N3 Co1 -150.0(2) . . . . ?
C7 N1 C1 C2 -17.3(6) . . . . ?
Co1 N1 C1 C2 153.5(3) . . . . ?
C7 N1 C1 C6 168.4(3) . . . . ?
Co1 N1 C1 C6 -20.7(4) . . . . ?
N1 C1 C2 C3 -173.9(4) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C2 C3 C4 C5 2.5(6) . . . . ?
C3 C4 C5 C6 -2.7(6) . . . . ?
S2 N3 C6 C5 -2.4(5) . . . . ?
Co1 N3 C6 C5 -154.7(3) . . . . ?
S2 N3 C6 C1 175.3(2) . . . . ?
Co1 N3 C6 C1 23.0(4) . . . . ?
C4 C5 C6 N3 179.1(4) . . . . ?
C4 C5 C6 C1 1.4(5) . . . . ?
N1 C1 C6 N3 -3.3(4) . . . . ?
C2 C1 C6 N3 -178.0(3) . . . . ?
N1 C1 C6 C5 174.7(3) . . . . ?
C2 C1 C6 C5 -0.1(5) . . . . ?
C1 N1 C7 C8 -18.4(6) . . . . ?
Co1 N1 C7 C8 171.0(3) . . . . ?
C1 N1 C7 C12 166.7(3) . . . . ?
Co1 N1 C7 C12 -3.8(4) . . . . ?
N1 C7 C8 C9 -178.3(3) . . . . ?
C12 C7 C8 C9 -3.8(6) . . . . ?
C7 C8 C9 C10 2.2(6) . . . . ?
C8 C9 C10 C11 1.5(6) . . . . ?
C9 C10 C11 C12 -3.4(6) . . . . ?
S1 N2 C12 C11 12.0(5) . . . . ?
Co1 N2 C12 C11 -172.5(3) . . . . ?
S1 N2 C12 C7 -168.7(3) . . . . ?
Co1 N2 C12 C7 6.8(4) . . . . ?
C10 C11 C12 N2 -179.1(4) . . . . ?
C10 C11 C12 C7 1.6(5) . . . . ?
N1 C7 C12 N2 -2.3(4) . . . . ?
C8 C7 C12 N2 -177.5(3) . . . . ?
N1 C7 C12 C11 177.1(3) . . . . ?
C8 C7 C12 C11 1.9(5) . . . . ?
C17 N4 C13 C14 -0.1(5) . . . . ?
Co1 N4 C13 C14 178.7(3) . . . . ?
N4 C13 C14 C15 2.6(6) . . . . ?
C13 C14 C15 C16 -1.9(6) . . . . ?
C14 C15 C16 C17 -1.0(6) . . . . ?
C13 N4 C17 C16 -3.0(5) . . . . ?
Co1 N4 C17 C16 178.1(3) . . . . ?
C13 N4 C17 C18 176.6(3) . . . . ?
Co1 N4 C17 C18 -2.2(4) . . . . ?
C15 C16 C17 N4 3.6(6) . . . . ?
C15 C16 C17 C18 -176.1(4) . . . . ?
C22 N5 C18 C19 -3.8(5) . . . . ?
Co1 N5 C18 C19 -176.1(3) . . . . ?
C22 N5 C18 C17 177.1(3) . . . . ?
Co1 N5 C18 C17 4.8(4) . . . . ?
N4 C17 C18 N5 -1.7(5) . . . . ?
C16 C17 C18 N5 177.9(3) . . . . ?
N4 C17 C18 C19 179.2(3) . . . . ?
C16 C17 C18 C19 -1.1(6) . . . . ?
N5 C18 C19 C20 0.9(6) . . . . ?
C17 C18 C19 C20 179.9(3) . . . . ?
C18 C19 C20 C21 2.4(6) . . . . ?
C19 C20 C21 C22 -2.7(6) . . . . ?
C18 N5 C22 C21 3.5(5) . . . . ?
Co1 N5 C22 C21 175.0(3) . . . . ?
C20 C21 C22 N5 -0.3(6) . . . . ?
O1 S1 C23 C28 179.9(3) . . . . ?
O2 S1 C23 C28 -55.7(3) . . . . ?
N2 S1 C23 C28 59.7(3) . . . . ?
O1 S1 C23 C24 -5.9(4) . . . . ?
O2 S1 C23 C24 118.5(3) . . . . ?
N2 S1 C23 C24 -126.2(3) . . . . ?
C28 C23 C24 C25 1.8(5) . . . . ?
S1 C23 C24 C25 -172.1(3) . . . . ?
C28 C23 C24 C29 178.6(4) . . . . ?
S1 C23 C24 C29 4.7(5) . . . . ?
C23 C24 C25 C26 -1.3(6) . . . . ?
C29 C24 C25 C26 -178.4(4) . . . . ?
C24 C25 C26 C27 -0.1(6) . . . . ?
C24 C25 C26 C32 179.9(4) . . . . ?
C25 C26 C27 C28 1.0(6) . . . . ?
C32 C26 C27 C28 -179.0(4) . . . . ?
C26 C27 C28 C23 -0.5(6) . . . . ?
C26 C27 C28 C35 177.8(4) . . . . ?
C24 C23 C28 C27 -0.9(6) . . . . ?
S1 C23 C28 C27 173.3(3) . . . . ?
C24 C23 C28 C35 -179.1(4) . . . . ?
S1 C23 C28 C35 -4.8(5) . . . . ?
C25 C24 C29 C31 84.8(4) . . . . ?
C23 C24 C29 C31 -92.0(4) . . . . ?
C25 C24 C29 C30 -39.3(5) . . . . ?
C23 C24 C29 C30 143.9(4) . . . . ?
C25 C26 C32 C33 -111.7(4) . . . . ?
C27 C26 C32 C33 68.3(5) . . . . ?
C25 C26 C32 C34 124.2(4) . . . . ?
C27 C26 C32 C34 -55.8(5) . . . . ?
C27 C28 C35 C36 -62.4(5) . . . . ?
C23 C28 C35 C36 115.8(4) . . . . ?
C27 C28 C35 C37 61.2(5) . . . . ?
C23 C28 C35 C37 -120.6(4) . . . . ?
O3 S2 C38 C43 122.9(3) . . . . ?
O4 S2 C38 C43 -3.5(4) . . . . ?
N3 S2 C38 C43 -123.0(3) . . . . ?
O3 S2 C38 C39 -50.8(3) . . . . ?
O4 S2 C38 C39 -177.2(3) . . . . ?
N3 S2 C38 C39 63.4(3) . . . . ?
C43 C38 C39 C40 -0.9(5) . . . . ?
S2 C38 C39 C40 172.9(3) . . . . ?
C43 C38 C39 C44 177.0(3) . . . . ?
S2 C38 C39 C44 -9.2(5) . . . . ?
C38 C39 C40 C41 -2.6(6) . . . . ?
C44 C39 C40 C41 179.3(3) . . . . ?
C39 C40 C41 C42 4.1(6) . . . . ?
C39 C40 C41 C47 -175.9(4) . . . . ?
C40 C41 C42 C43 -2.2(6) . . . . ?
C47 C41 C42 C43 177.9(4) . . . . ?
C41 C42 C43 C38 -1.1(6) . . . . ?
C41 C42 C43 C50 -179.2(4) . . . . ?
C39 C38 C43 C42 2.7(5) . . . . ?
S2 C38 C43 C42 -170.7(3) . . . . ?
C39 C38 C43 C50 -179.6(3) . . . . ?
S2 C38 C43 C50 7.1(5) . . . . ?
C40 C39 C44 C46 72.1(4) . . . . ?
C38 C39 C44 C46 -105.8(4) . . . . ?
C40 C39 C44 C45 -51.3(4) . . . . ?
C38 C39 C44 C45 130.8(4) . . . . ?
C42 C41 C47 C49 -122.2(4) . . . . ?
C40 C41 C47 C49 57.8(5) . . . . ?
C42 C41 C47 C48 112.7(4) . . . . ?
C40 C41 C47 C48 -67.3(5) . . . . ?
C42 C43 C50 C52 -51.0(4) . . . . ?
C38 C43 C50 C52 131.2(4) . . . . ?
C42 C43 C50 C51 72.8(4) . . . . ?
C38 C43 C50 C51 -105.0(4) . . . . ?
N9 Co2 N6 C53 -116.6(3) . . . . ?
N8 Co2 N6 C53 -20.7(3) . . . . ?
N7 Co2 N6 C53 164.3(3) . . . . ?
N10 Co2 N6 C53 62.1(3) . . . . ?
N9 Co2 N6 C59 68.1(4) . . . . ?
N8 Co2 N6 C59 164.1(3) . . . . ?
N7 Co2 N6 C59 -11.0(3) . . . . ?
N10 Co2 N6 C59 -113.2(3) . . . . ?
O5 S3 N7 C64 -169.4(3) . . . . ?
O6 S3 N7 C64 62.7(3) . . . . ?
C75 S3 N7 C64 -53.0(3) . . . . ?
O5 S3 N7 Co2 10.5(3) . . . . ?
O6 S3 N7 Co2 -117.3(2) . . . . ?
C75 S3 N7 Co2 127.0(2) . . . . ?
O8 S4 N8 C58 -177.3(3) . . . . ?
O7 S4 N8 C58 55.5(3) . . . . ?
C90 S4 N8 C58 -63.8(3) . . . . ?
O8 S4 N8 Co2 27.7(3) . . . . ?
O7 S4 N8 Co2 -99.5(2) . . . . ?
C90 S4 N8 Co2 141.2(2) . . . . ?
C59 N6 C53 C54 17.0(6) . . . . ?
Co2 N6 C53 C54 -157.9(3) . . . . ?
C59 N6 C53 C58 -169.1(3) . . . . ?
Co2 N6 C53 C58 16.0(4) . . . . ?
N6 C53 C54 C55 176.1(4) . . . . ?
C58 C53 C54 C55 2.7(6) . . . . ?
C53 C54 C55 C56 -0.9(6) . . . . ?
C54 C55 C56 C57 -1.8(6) . . . . ?
C55 C56 C57 C58 2.8(6) . . . . ?
S4 N8 C58 C57 1.4(5) . . . . ?
Co2 N8 C58 C57 160.6(3) . . . . ?
S4 N8 C58 C53 -177.0(3) . . . . ?
Co2 N8 C58 C53 -17.8(4) . . . . ?
C56 C57 C58 N8 -179.3(4) . . . . ?
C56 C57 C58 C53 -1.0(6) . . . . ?
N6 C53 C58 N8 2.5(4) . . . . ?
C54 C53 C58 N8 176.8(3) . . . . ?
N6 C53 C58 C57 -176.1(3) . . . . ?
C54 C53 C58 C57 -1.8(5) . . . . ?
C53 N6 C59 C60 19.5(6) . . . . ?
Co2 N6 C59 C60 -165.6(3) . . . . ?
C53 N6 C59 C64 -165.3(3) . . . . ?
Co2 N6 C59 C64 9.6(4) . . . . ?
N6 C59 C60 C61 -179.5(4) . . . . ?
C64 C59 C60 C61 5.6(6) . . . . ?
C59 C60 C61 C62 -2.1(6) . . . . ?
C60 C61 C62 C63 -1.6(6) . . . . ?
C61 C62 C63 C64 1.8(6) . . . . ?
S3 N7 C64 C63 -7.1(5) . . . . ?
Co2 N7 C64 C63 172.9(3) . . . . ?
S3 N7 C64 C59 172.3(3) . . . . ?
Co2 N7 C64 C59 -7.7(4) . . . . ?
C62 C63 C64 N7 -178.9(4) . . . . ?
C62 C63 C64 C59 1.7(6) . . . . ?
C60 C59 C64 N7 175.1(3) . . . . ?
N6 C59 C64 N7 -0.5(5) . . . . ?
C60 C59 C64 C63 -5.4(5) . . . . ?
N6 C59 C64 C63 179.0(3) . . . . ?
C69 N9 C65 C66 2.3(5) . . . . ?
Co2 N9 C65 C66 -173.3(3) . . . . ?
N9 C65 C66 C67 -2.4(6) . . . . ?
C65 C66 C67 C68 0.7(6) . . . . ?
C66 C67 C68 C69 1.0(6) . . . . ?
C65 N9 C69 C68 -0.5(5) . . . . ?
Co2 N9 C69 C68 175.3(3) . . . . ?
C65 N9 C69 C70 -178.9(3) . . . . ?
Co2 N9 C69 C70 -3.1(4) . . . . ?
C67 C68 C69 N9 -1.1(5) . . . . ?
C67 C68 C69 C70 177.1(3) . . . . ?
C74 N10 C70 C71 2.0(5) . . . . ?
Co2 N10 C70 C71 173.5(3) . . . . ?
C74 N10 C70 C69 -177.5(3) . . . . ?
Co2 N10 C70 C69 -6.0(4) . . . . ?
N9 C69 C70 N10 5.9(5) . . . . ?
C68 C69 C70 N10 -172.5(3) . . . . ?
N9 C69 C70 C71 -173.6(3) . . . . ?
C68 C69 C70 C71 8.1(6) . . . . ?
N10 C70 C71 C72 1.0(6) . . . . ?
C69 C70 C71 C72 -179.6(4) . . . . ?
C70 C71 C72 C73 -3.0(6) . . . . ?
C71 C72 C73 C74 2.2(6) . . . . ?
C70 N10 C74 C73 -2.9(6) . . . . ?
Co2 N10 C74 C73 -173.6(3) . . . . ?
C72 C73 C74 N10 0.8(6) . . . . ?
O5 S3 C75 C76 92.0(4) . . . . ?
O6 S3 C75 C76 -142.3(3) . . . . ?
N7 S3 C75 C76 -25.2(4) . . . . ?
O5 S3 C75 C80 -86.2(3) . . . . ?
O6 S3 C75 C80 39.5(4) . . . . ?
N7 S3 C75 C80 156.6(3) . . . . ?
C80 C75 C76 C77 -9.1(6) . . . . ?
S3 C75 C76 C77 172.7(3) . . . . ?
C80 C75 C76 C81 164.5(4) . . . . ?
S3 C75 C76 C81 -13.7(6) . . . . ?
C75 C76 C77 C78 2.7(7) . . . . ?
C81 C76 C77 C78 -171.6(5) . . . . ?
C76 C77 C78 C79 3.6(7) . . . . ?
C76 C77 C78 C84 179.7(5) . . . . ?
C77 C78 C79 C80 -3.6(8) . . . . ?
C84 C78 C79 C80 -179.6(5) . . . . ?
C78 C79 C80 C75 -2.7(7) . . . . ?
C78 C79 C80 C87 172.8(5) . . . . ?
C76 C75 C80 C79 9.1(6) . . . . ?
S3 C75 C80 C79 -172.6(4) . . . . ?
C76 C75 C80 C87 -165.9(4) . . . . ?
S3 C75 C80 C87 12.4(6) . . . . ?
C75 C76 C81 C83 -105.9(5) . . . . ?
C77 C76 C81 C83 67.8(5) . . . . ?
C75 C76 C81 C82 130.5(4) . . . . ?
C77 C76 C81 C82 -55.8(5) . . . . ?
C77 C78 C84 C85 -132.2(6) . . . . ?
C79 C78 C84 C85 43.7(9) . . . . ?
C77 C78 C84 C86B 63.9(10) . . . . ?
C79 C78 C84 C86B -120.2(9) . . . . ?
C77 C78 C84 C86 109.1(9) . . . . ?
C79 C78 C84 C86 -75.0(9) . . . . ?
C79 C80 C87 C89 68.0(5) . . . . ?
C75 C80 C87 C89 -116.9(5) . . . . ?
C79 C80 C87 C88 -56.4(6) . . . . ?
C75 C80 C87 C88 118.6(5) . . . . ?
O8 S4 C90 C95 -118.7(3) . . . . ?
O7 S4 C90 C95 9.0(4) . . . . ?
N8 S4 C90 C95 127.2(3) . . . . ?
O8 S4 C90 C91 60.5(3) . . . . ?
O7 S4 C90 C91 -171.8(3) . . . . ?
N8 S4 C90 C91 -53.5(3) . . . . ?
C95 C90 C91 C92 -4.1(5) . . . . ?
S4 C90 C91 C92 176.6(3) . . . . ?
C95 C90 C91 C96 173.4(4) . . . . ?
S4 C90 C91 C96 -5.8(5) . . . . ?
C90 C91 C92 C93 2.2(6) . . . . ?
C96 C91 C92 C93 -175.6(4) . . . . ?
C91 C92 C93 C94 1.0(6) . . . . ?
C91 C92 C93 C99 177.7(4) . . . . ?
C92 C93 C94 C95 -2.4(6) . . . . ?
C99 C93 C94 C95 -179.1(4) . . . . ?
C93 C94 C95 C90 0.5(6) . . . . ?
C93 C94 C95 C102 177.8(4) . . . . ?
C91 C90 C95 C94 2.9(6) . . . . ?
S4 C90 C95 C94 -177.9(3) . . . . ?
C91 C90 C95 C102 -174.1(4) . . . . ?
S4 C90 C95 C102 5.1(6) . . . . ?
C92 C91 C96 C98 -63.1(4) . . . . ?
C90 C91 C96 C98 119.3(4) . . . . ?
C92 C91 C96 C97 62.0(4) . . . . ?
C90 C91 C96 C97 -115.6(4) . . . . ?
C94 C93 C99 C100 106.6(4) . . . . ?
C92 C93 C99 C100 -70.0(5) . . . . ?
C94 C93 C99 C101 -128.9(4) . . . . ?
C92 C93 C99 C101 54.5(5) . . . . ?
C94 C95 C102 C104 56.9(5) . . . . ?
C90 C95 C102 C104 -126.1(4) . . . . ?
C94 C95 C102 C103 -65.8(5) . . . . ?
C90 C95 C102 C103 111.3(5) . . . . ?
C108 O9 C105 C106 36.4(5) . . . . ?
O9 C105 C106 C107 -19.1(5) . . . . ?
C105 C106 C107 C108 -4.6(5) . . . . ?
C105 O9 C108 C107 -39.1(5) . . . . ?
C106 C107 C108 O9 26.6(5) . . . . ?
C112 O10 C109 C110 -4.0(5) . . . . ?
O10 C109 C110 C111 26.9(5) . . . . ?
C109 C110 C111 C112 -37.9(4) . . . . ?
C109 O10 C112 C111 -20.9(5) . . . . ?
C110 C111 C112 O10 36.9(4) . . . . ?

_refine_diff_density_max         2.508
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.155

####################################################################### 
# 
# 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_asb466
_database_code_depnum_ccdc_archive 'CCDC 1813040'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H93 Fe N5 O6 S2'
_chemical_formula_weight         1088.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4615(9)
_cell_length_b                   18.3994(18)
_cell_length_c                   18.7650(19)
_cell_angle_alpha                107.6055(12)
_cell_angle_beta                 100.0237(12)
_cell_angle_gamma                93.8094(12)
_cell_volume                     3041.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9853
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.27

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.232
_exptl_absorpt_coefficient_mu    0.367
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged. 35138 Corrected reflections written to 
file asb466s.hkl. Estimated minimum and maximum transmission: 
0.6906  0.7457. The ratio (0.9261) of these values is more reliable 
than their absolute values. Additional spherical absorption correction 
applied with mu*r =  0.2000. Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35138
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.896
_diffrn_reflns_theta_max         28.276
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14496
_reflns_number_gt                11205
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A purple crystal of approximate dimensions 0.232 x 0.262 x 0.498 mm was 
mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer.  The APEX2 program package was used to determine the 
unit-cell parameters and for data collection (30 sec/frame scan time for 
a sphere of diffraction data).  The raw frame data was processed using 
SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program.  There were no 
systematic absences nor any diffraction symmetry other than the Friedel 
condition.  The centrosymmetric triclinic space group P-1 was assigned 
and later determined to be correct.

The structure was solved by dual space methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering factors 
for neutral atoms were used throughout the analysis. Hydrogen atoms were 
included using a riding model.  There were 1.5 molecules of hexane solvent 
present per formula-unit.  One solvent molecule was located about an 
inversion center.  Several atoms were disordered and included using 
multiple components with partial site-occupancy factors.

Least-squares analysis yielded wR2 = 0.2349 and Goof = 1.032 for 627 variables 
refined against 14496 data (0.75 Å), R1 = 0.0785 for those 11205 data
with I > 2.0sigma(I).

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1208P)²+7.8673P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14496
_refine_ls_number_parameters     627
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.2349
_refine_ls_wR_factor_gt          0.2149
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT201_asb466              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 Report
RESPONSE: ...Disordered atoms were refined isotropically
;
_vrf_PLAT230_asb466              
;
PROBLEM: Hirshfeld Test Diff for    S2     --  O3      ..        8.1 s.u.  
RESPONSE: ...Low resolution data contributes to higher values. 
;
# end Validation Reply Form

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
Fe1 Fe 0.39632(5) 0.52553(3) 0.25609(3) 0.02252(14) Uani 1 1 d . . . . .
S1 S 0.16943(8) 0.38500(4) 0.12624(4) 0.01935(17) Uani 1 1 d . . . . .
S2 S 0.52073(9) 0.70465(4) 0.37294(5) 0.0279(2) Uani 1 1 d . . . . .
O1 O 0.0752(2) 0.43310(13) 0.16716(13) 0.0232(5) Uani 1 1 d . . . . .
O2 O 0.1599(3) 0.38149(14) 0.04739(13) 0.0276(5) Uani 1 1 d . . . . .
O3 O 0.4095(3) 0.71994(15) 0.32012(17) 0.0385(6) Uani 1 1 d . . . . .
O4 O 0.4967(3) 0.72097(14) 0.44965(15) 0.0360(6) Uani 1 1 d . . . . .
O5 O 0.3184(10) 0.5795(6) 0.1895(6) 0.017(3) Uiso 0.477(19) 1 d . . P A 1
N4 N 0.1708(12) 0.5673(6) 0.0694(5) 0.037(2) Uiso 0.477(19) 1 d . . P A 1
C43 C 0.3133(12) 0.5654(6) 0.1240(8) 0.023(3) Uiso 0.477(19) 1 d . . P A 1
C44 C 0.4211(10) 0.5239(5) 0.0795(6) 0.018(2) Uiso 0.477(19) 1 d . . P A 1
H44A H 0.4601 0.5562 0.0526 0.027 Uiso 0.477(19) 1 calc R U P A 1
H44B H 0.3720 0.4751 0.0424 0.027 Uiso 0.477(19) 1 calc R U P A 1
H44C H 0.5004 0.5138 0.1150 0.027 Uiso 0.477(19) 1 calc R U P A 1
C45 C 0.1408(11) 0.5418(6) -0.0131(5) 0.036(3) Uiso 0.477(19) 1 d . . P A 1
H45A H 0.2195 0.5639 -0.0309 0.054 Uiso 0.477(19) 1 calc R U P A 1
H45B H 0.0496 0.5585 -0.0320 0.054 Uiso 0.477(19) 1 calc R U P A 1
H45C H 0.1328 0.4855 -0.0324 0.054 Uiso 0.477(19) 1 calc R U P A 1
C46 C 0.0603(11) 0.6017(7) 0.1146(5) 0.034(2) Uiso 0.477(19) 1 d . . P A 1
H46A H 0.1091 0.6437 0.1603 0.052 Uiso 0.477(19) 1 calc R U P A 1
H46B H 0.0107 0.5620 0.1297 0.052 Uiso 0.477(19) 1 calc R U P A 1
H46C H -0.0105 0.6216 0.0830 0.052 Uiso 0.477(19) 1 calc R U P A 1
O5B O 0.3156(15) 0.5797(8) 0.1810(8) 0.044(4) Uiso 0.523(19) 1 d . . P A 2
N4B N 0.2059(11) 0.5879(6) 0.0821(5) 0.039(2) Uiso 0.523(19) 1 d . . P A 2
C43B C 0.2927(13) 0.5598(6) 0.1091(7) 0.030(3) Uiso 0.523(19) 1 d . . P A 2
C44B C 0.4011(14) 0.5257(7) 0.0637(8) 0.046(3) Uiso 0.523(19) 1 d . . P A 2
H44D H 0.4952 0.5324 0.0980 0.069 Uiso 0.523(19) 1 calc R U P A 2
H44E H 0.4097 0.5515 0.0257 0.069 Uiso 0.523(19) 1 calc R U P A 2
H44F H 0.3693 0.4707 0.0377 0.069 Uiso 0.523(19) 1 calc R U P A 2
C45B C 0.1847(14) 0.5735(9) -0.0008(7) 0.060(3) Uiso 0.523(19) 1 d . . P A 2
H45D H 0.0818 0.5581 -0.0240 0.090 Uiso 0.523(19) 1 calc R U P A 2
H45E H 0.2402 0.5324 -0.0229 0.090 Uiso 0.523(19) 1 calc R U P A 2
H45F H 0.2181 0.6205 -0.0105 0.090 Uiso 0.523(19) 1 calc R U P A 2
C46B C 0.1020(14) 0.6287(8) 0.1241(6) 0.050(3) Uiso 0.523(19) 1 d . . P A 2
H46D H 0.0168 0.6322 0.0878 0.075 Uiso 0.523(19) 1 calc R U P A 2
H46E H 0.1474 0.6805 0.1556 0.075 Uiso 0.523(19) 1 calc R U P A 2
H46F H 0.0724 0.6005 0.1570 0.075 Uiso 0.523(19) 1 calc R U P A 2
O6 O 0.2776(5) 0.5214(3) 0.3336(3) 0.0156(10) Uiso 0.599(9) 1 d . . P A 1
N5 N 0.1797(5) 0.6231(3) 0.4032(3) 0.0270(13) Uiso 0.599(9) 1 d . . P A 1
C47 C 0.2677(6) 0.5697(3) 0.3950(3) 0.0205(12) Uiso 0.599(9) 1 d . . P A 1
C48 C 0.3686(14) 0.5565(7) 0.4629(7) 0.052(4) Uiso 0.599(9) 1 d . . P A 1
H48A H 0.4035 0.6060 0.5029 0.078 Uiso 0.599(9) 1 calc R U P A 1
H48B H 0.4512 0.5325 0.4455 0.078 Uiso 0.599(9) 1 calc R U P A 1
H48C H 0.3151 0.5228 0.4835 0.078 Uiso 0.599(9) 1 calc R U P A 1
C49 C 0.0879(15) 0.6321(8) 0.3393(7) 0.057(4) Uiso 0.599(9) 1 d . . P A 1
H49A H -0.0103 0.6355 0.3489 0.085 Uiso 0.599(9) 1 calc R U P A 1
H49B H 0.0867 0.5878 0.2941 0.085 Uiso 0.599(9) 1 calc R U P A 1
H49C H 0.1238 0.6792 0.3305 0.085 Uiso 0.599(9) 1 calc R U P A 1
C50 C 0.1851(8) 0.6839(4) 0.4761(4) 0.0363(16) Uiso 0.599(9) 1 d . . P A 1
H50A H 0.0892 0.7007 0.4774 0.054 Uiso 0.599(9) 1 calc R U P A 1
H50B H 0.2553 0.7275 0.4808 0.054 Uiso 0.599(9) 1 calc R U P A 1
H50C H 0.2143 0.6638 0.5185 0.054 Uiso 0.599(9) 1 calc R U P A 1
O6B O 0.2564(8) 0.5299(4) 0.3211(4) 0.0227(18) Uiso 0.401(9) 1 d . . P A 2
N5B N 0.2594(8) 0.5995(4) 0.4448(4) 0.028(2) Uiso 0.401(9) 1 d . . P A 2
C47B C 0.2194(9) 0.5783(4) 0.3705(5) 0.0176(17) Uiso 0.401(9) 1 d . . P A 2
C48B C 0.3649(12) 0.5668(7) 0.4769(7) 0.020(3) Uiso 0.401(9) 1 d . . P A 2
H48D H 0.3361 0.5537 0.5196 0.031 Uiso 0.401(9) 1 calc R U P A 2
H48E H 0.4542 0.6030 0.4957 0.031 Uiso 0.401(9) 1 calc R U P A 2
H48F H 0.3814 0.5201 0.4388 0.031 Uiso 0.401(9) 1 calc R U P A 2
C49B C 0.1008(13) 0.6189(7) 0.3305(7) 0.024(3) Uiso 0.401(9) 1 d . . P A 2
H49D H 0.0442 0.6450 0.3675 0.036 Uiso 0.401(9) 1 calc R U P A 2
H49E H 0.0364 0.5801 0.2872 0.036 Uiso 0.401(9) 1 calc R U P A 2
H49F H 0.1489 0.6566 0.3123 0.036 Uiso 0.401(9) 1 calc R U P A 2
C50B C 0.2167(10) 0.6666(5) 0.4973(5) 0.0213(18) Uiso 0.401(9) 1 d . . P A 2
H50D H 0.1779 0.6514 0.5366 0.032 Uiso 0.401(9) 1 calc R U P A 2
H50E H 0.1425 0.6878 0.4691 0.032 Uiso 0.401(9) 1 calc R U P A 2
H50F H 0.3013 0.7055 0.5216 0.032 Uiso 0.401(9) 1 calc R U P A 2
N1 N 0.5778(3) 0.48144(15) 0.25613(15) 0.0235(5) Uani 1 1 d . . . . .
N2 N 0.3316(3) 0.41597(15) 0.17367(16) 0.0234(6) Uani 1 1 d . . . . .
N3 N 0.5425(3) 0.61564(15) 0.33720(16) 0.0246(6) Uani 1 1 d . . . . .
C1 C 0.6827(3) 0.51215(18) 0.32224(18) 0.0230(6) Uani 1 1 d . . . . .
C2 C 0.7962(4) 0.4750(2) 0.3483(2) 0.0279(7) Uani 1 1 d . . . . .
H2A H 0.8087 0.4250 0.3181 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8903(4) 0.5111(2) 0.4182(2) 0.0322(8) Uani 1 1 d . . . . .
H3A H 0.9693 0.4868 0.4346 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8686(4) 0.5825(2) 0.4635(2) 0.0325(8) Uani 1 1 d . . . . .
H4A H 0.9322 0.6065 0.5115 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7554(4) 0.6198(2) 0.44000(19) 0.0298(7) Uani 1 1 d . . . . .
H5A H 0.7415 0.6685 0.4723 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6616(4) 0.58627(18) 0.36912(18) 0.0240(6) Uani 1 1 d . . . . .
C7 C 0.5862(3) 0.41750(18) 0.19507(18) 0.0239(6) Uani 1 1 d . . . . .
C8 C 0.7142(4) 0.3918(2) 0.1740(2) 0.0286(7) Uani 1 1 d . . . . .
H8A H 0.8057 0.4181 0.2033 0.034 Uiso 1 1 calc R U . . .
C9 C 0.7066(4) 0.3275(2) 0.1100(2) 0.0380(9) Uani 1 1 d . . . . .
H9A H 0.7930 0.3096 0.0961 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5736(4) 0.2897(2) 0.0666(2) 0.0438(11) Uani 1 1 d . . . . .
H10A H 0.5693 0.2451 0.0240 0.053 Uiso 1 1 calc R U . . .
C11 C 0.4458(4) 0.3164(2) 0.0849(2) 0.0350(8) Uani 1 1 d . . . . .
H11A H 0.3552 0.2909 0.0538 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4503(3) 0.38059(19) 0.14891(19) 0.0256(7) Uani 1 1 d . . . . .
C13 C 0.1314(4) 0.28812(18) 0.12763(18) 0.0234(6) Uani 1 1 d . . . . .
C14 C 0.1739(5) 0.27465(19) 0.1981(2) 0.0320(8) Uani 1 1 d . . . . .
C15 C 0.1740(6) 0.1989(2) 0.1975(2) 0.0454(11) Uani 1 1 d . . . . .
H15A H 0.2038 0.1893 0.2445 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1324(6) 0.1369(2) 0.1311(2) 0.0456(11) Uani 1 1 d . . . . .
C17 C 0.0759(5) 0.1523(2) 0.0641(2) 0.0379(9) Uani 1 1 d . . . . .
H17A H 0.0385 0.1103 0.0191 0.046 Uiso 1 1 calc R U . . .
C18 C 0.0719(4) 0.22637(19) 0.06030(19) 0.0277(7) Uani 1 1 d . . . . .
C19 C 0.2116(6) 0.3376(2) 0.2754(2) 0.0403(10) Uani 1 1 d . . . . .
H19A H 0.2108 0.3883 0.2661 0.048 Uiso 1 1 calc R U . . .
C20 C 0.3625(8) 0.3358(3) 0.3202(3) 0.0706(19) Uani 1 1 d . . . . .
H20A H 0.3831 0.3780 0.3687 0.106 Uiso 1 1 calc R U . . .
H20B H 0.4350 0.3415 0.2901 0.106 Uiso 1 1 calc R U . . .
H20C H 0.3659 0.2867 0.3303 0.106 Uiso 1 1 calc R U . . .
C21 C 0.0928(9) 0.3302(3) 0.3201(3) 0.079(2) Uani 1 1 d . . . . .
H21A H 0.1086 0.3742 0.3670 0.119 Uiso 1 1 calc R U . . .
H21B H 0.0962 0.2826 0.3333 0.119 Uiso 1 1 calc R U . . .
H21C H -0.0020 0.3290 0.2886 0.119 Uiso 1 1 calc R U . . .
C22 C 0.1351(7) 0.0535(2) 0.1320(3) 0.0587(14) Uani 1 1 d . . . . .
H22A H 0.1358 0.0204 0.0788 0.070 Uiso 1 1 calc R U . . .
C23 C 0.2656(9) 0.0419(3) 0.1838(4) 0.086(2) Uani 1 1 d . . . . .
H23A H 0.3532 0.0545 0.1665 0.128 Uiso 1 1 calc R U . . .
H23B H 0.2584 -0.0119 0.1826 0.128 Uiso 1 1 calc R U . . .
H23C H 0.2703 0.0754 0.2361 0.128 Uiso 1 1 calc R U . . .
C24 C -0.0006(8) 0.0273(3) 0.1528(4) 0.0783(19) Uani 1 1 d . . . . .
H24A H -0.0848 0.0338 0.1177 0.118 Uiso 1 1 calc R U . . .
H24B H -0.0032 0.0581 0.2052 0.118 Uiso 1 1 calc R U . . .
H24C H -0.0027 -0.0270 0.1493 0.118 Uiso 1 1 calc R U . . .
C25 C -0.0046(4) 0.2351(2) -0.0152(2) 0.0334(8) Uani 1 1 d . . . . .
H25A H -0.0247 0.2896 -0.0050 0.040 Uiso 1 1 calc R U . . .
C26 C -0.1500(5) 0.1828(3) -0.0462(3) 0.0509(12) Uani 1 1 d . . . . .
H26A H -0.2065 0.1971 -0.0877 0.076 Uiso 1 1 calc R U . . .
H26B H -0.2039 0.1886 -0.0051 0.076 Uiso 1 1 calc R U . . .
H26C H -0.1323 0.1291 -0.0656 0.076 Uiso 1 1 calc R U . . .
C27 C 0.0891(5) 0.2177(3) -0.0753(2) 0.0401(9) Uani 1 1 d . . . . .
H27A H 0.0338 0.2197 -0.1237 0.060 Uiso 1 1 calc R U . . .
H27B H 0.1181 0.1662 -0.0824 0.060 Uiso 1 1 calc R U . . .
H27C H 0.1755 0.2558 -0.0583 0.060 Uiso 1 1 calc R U . . .
C28 C 0.6881(4) 0.76120(18) 0.3766(2) 0.0295(7) Uani 1 1 d . . . . .
C29 C 0.7305(4) 0.75186(19) 0.3060(2) 0.0260(7) Uani 1 1 d . . . . .
C30 C 0.8559(4) 0.7981(2) 0.3067(2) 0.0277(7) Uani 1 1 d . . . . .
H30A H 0.8858 0.7927 0.2598 0.033 Uiso 1 1 calc R U . . .
C31 C 0.9374(4) 0.85114(19) 0.3727(2) 0.0293(7) Uani 1 1 d . . . . .
C32 C 0.8961(4) 0.8571(2) 0.4416(2) 0.0334(8) Uani 1 1 d . . . . .
H32A H 0.9536 0.8922 0.4872 0.040 Uiso 1 1 calc R U . . .
C33 C 0.7739(4) 0.8137(2) 0.4465(2) 0.0331(8) Uani 1 1 d . . . . .
C34 C 0.6514(4) 0.6973(2) 0.2282(2) 0.0289(7) Uani 1 1 d . . . . .
H34A H 0.5693 0.6657 0.2364 0.035 Uiso 1 1 calc R U . . .
C35 C 0.7519(4) 0.6427(2) 0.1911(2) 0.0392(9) Uani 1 1 d . . . . .
H35A H 0.7013 0.6105 0.1400 0.059 Uiso 1 1 calc R U . . .
H35B H 0.7806 0.6100 0.2224 0.059 Uiso 1 1 calc R U . . .
H35C H 0.8382 0.6726 0.1873 0.059 Uiso 1 1 calc R U . . .
C36 C 0.5879(5) 0.7433(3) 0.1771(3) 0.0451(10) Uani 1 1 d . . . . .
H36A H 0.5364 0.7078 0.1276 0.068 Uiso 1 1 calc R U . . .
H36B H 0.6663 0.7759 0.1695 0.068 Uiso 1 1 calc R U . . .
H36C H 0.5204 0.7756 0.2017 0.068 Uiso 1 1 calc R U . . .
C37 C 1.0735(4) 0.9001(2) 0.3736(2) 0.0324(8) Uani 1 1 d . . . . .
H37A H 1.0797 0.9494 0.4160 0.039 Uiso 1 1 calc R U . . .
C38 C 1.0707(7) 0.9213(3) 0.3019(3) 0.0667(17) Uani 1 1 d . . . . .
H38A H 1.1581 0.9562 0.3082 0.100 Uiso 1 1 calc R U . . .
H38B H 0.9851 0.9469 0.2923 0.100 Uiso 1 1 calc R U . . .
H38C H 1.0670 0.8747 0.2587 0.100 Uiso 1 1 calc R U . . .
C39 C 1.2087(5) 0.8634(3) 0.3940(4) 0.0689(18) Uani 1 1 d . . . . .
H39A H 1.2058 0.8500 0.4405 0.103 Uiso 1 1 calc R U . . .
H39B H 1.2951 0.8999 0.4027 0.103 Uiso 1 1 calc R U . . .
H39C H 1.2118 0.8169 0.3519 0.103 Uiso 1 1 calc R U . . .
C40 C 0.7407(5) 0.8309(2) 0.5267(2) 0.0400(9) Uani 1 1 d . . . . .
H40A H 0.6820 0.7842 0.5280 0.048 Uiso 1 1 calc R U . . .
C41 C 0.6479(5) 0.8968(3) 0.5403(3) 0.0546(13) Uani 1 1 d . . . . .
H41A H 0.6268 0.9086 0.5916 0.082 Uiso 1 1 calc R U . . .
H41B H 0.5571 0.8816 0.5022 0.082 Uiso 1 1 calc R U . . .
H41C H 0.7004 0.9423 0.5357 0.082 Uiso 1 1 calc R U . . .
C42 C 0.8744(6) 0.8498(3) 0.5907(3) 0.0503(11) Uani 1 1 d . . . . .
H42A H 0.8448 0.8528 0.6390 0.075 Uiso 1 1 calc R U . . .
H42B H 0.9269 0.8993 0.5954 0.075 Uiso 1 1 calc R U . . .
H42C H 0.9374 0.8095 0.5791 0.075 Uiso 1 1 calc R U . . .
C51 C 0.6743(13) 0.2050(7) 0.2326(6) 0.134(4) Uiso 1 1 d . . . . .
H51A H 0.6628 0.2590 0.2385 0.201 Uiso 1 1 calc R U . . .
H51B H 0.5873 0.1721 0.1994 0.201 Uiso 1 1 calc R U . . .
H51C H 0.7585 0.1916 0.2097 0.201 Uiso 1 1 calc R U . . .
C52 C 0.6953(10) 0.1941(5) 0.3057(5) 0.101(2) Uiso 1 1 d . . . . .
H52A H 0.6138 0.2126 0.3299 0.122 Uiso 1 1 calc R U . . .
H52B H 0.7848 0.2269 0.3379 0.122 Uiso 1 1 calc R U . . .
C53 C 0.7065(9) 0.1123(5) 0.3063(5) 0.092(2) Uiso 1 1 d . . . . .
H53A H 0.6215 0.0784 0.2705 0.111 Uiso 1 1 calc R U . . .
H53B H 0.7939 0.0954 0.2871 0.111 Uiso 1 1 calc R U . . .
C54 C 0.7143(8) 0.1023(4) 0.3816(4) 0.0792(18) Uiso 1 1 d . . . . .
H54A H 0.6262 0.1187 0.4003 0.095 Uiso 1 1 calc R U . . .
H54B H 0.7982 0.1371 0.4175 0.095 Uiso 1 1 calc R U . . .
C55 C 0.7282(9) 0.0206(5) 0.3844(5) 0.092(2) Uiso 1 1 d . . . . .
H55A H 0.8171 0.0044 0.3665 0.111 Uiso 1 1 calc R U . . .
H55B H 0.7406 0.0218 0.4382 0.111 Uiso 1 1 calc R U . . .
C56 C 0.6013(9) -0.0399(5) 0.3371(5) 0.095(2) Uiso 1 1 d . . . . .
H56A H 0.6266 -0.0911 0.3354 0.143 Uiso 1 1 calc R U . . .
H56B H 0.5791 -0.0370 0.2851 0.143 Uiso 1 1 calc R U . . .
H56C H 0.5165 -0.0304 0.3604 0.143 Uiso 1 1 calc R U . . .
C57 C 0.5867(12) 0.9149(6) 0.1019(6) 0.120 Uiso 1 1 d . U . . .
H57A H 0.6681 0.9430 0.1433 0.180 Uiso 1 1 calc R U . . .
H57B H 0.5905 0.8596 0.0901 0.180 Uiso 1 1 calc R U . . .
H57C H 0.4955 0.9275 0.1177 0.180 Uiso 1 1 calc R U . . .
C58 C 0.5951(12) 0.9357(6) 0.0376(6) 0.120 Uiso 1 1 d . U . . .
H58A H 0.6752 0.9784 0.0541 0.144 Uiso 1 1 calc R U . . .
H58B H 0.6288 0.8917 0.0023 0.144 Uiso 1 1 calc R U . . .
C59 C 0.4874(12) 0.9573(5) -0.0061(6) 0.120 Uiso 1 1 d . U . . .
H59A H 0.3939 0.9447 0.0070 0.144 Uiso 1 1 calc R U . . .
H59B H 0.4821 0.9285 -0.0606 0.144 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O5 1.901(10) . ?
Fe1 O6B 1.939(7) . ?
Fe1 N1 1.947(3) . ?
Fe1 O6 2.001(4) . ?
Fe1 O5B 2.034(13) . ?
Fe1 N3 2.101(3) . ?
Fe1 N2 2.110(3) . ?
S1 O2 1.448(2) . ?
S1 O1 1.449(2) . ?
S1 N2 1.604(3) . ?
S1 C13 1.804(3) . ?
S2 O3 1.419(3) . ?
S2 O4 1.441(3) . ?
S2 N3 1.614(3) . ?
S2 C28 1.815(3) . ?
O5 C43 1.168(18) . ?
N4 C45 1.445(12) . ?
N4 C46 1.511(12) . ?
N4 C43 1.555(18) . ?
C43 C44 1.529(13) . ?
O5B C43B 1.262(16) . ?
N4B C43B 1.126(14) . ?
N4B C45B 1.470(13) . ?
N4B C46B 1.470(13) . ?
C43B C44B 1.496(15) . ?
O6 C47 1.248(7) . ?
N5 C47 1.320(8) . ?
N5 C49 1.413(14) . ?
N5 C50 1.472(8) . ?
C47 C48 1.546(14) . ?
O6B C47B 1.196(10) . ?
N5B C47B 1.308(11) . ?
N5B C48B 1.345(14) . ?
N5B C50B 1.458(11) . ?
C47B C49B 1.593(15) . ?
N1 C1 1.384(4) . ?
N1 C7 1.390(4) . ?
N2 C12 1.413(4) . ?
N3 C6 1.400(5) . ?
C1 C2 1.406(5) . ?
C1 C6 1.430(4) . ?
C2 C3 1.394(5) . ?
C3 C4 1.383(5) . ?
C4 C5 1.389(6) . ?
C5 C6 1.399(5) . ?
C7 C8 1.406(4) . ?
C7 C12 1.416(4) . ?
C8 C9 1.395(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.394(5) . ?
C11 C12 1.399(4) . ?
C13 C14 1.414(5) . ?
C13 C18 1.415(4) . ?
C14 C15 1.390(5) . ?
C14 C19 1.523(5) . ?
C15 C16 1.385(6) . ?
C16 C17 1.397(6) . ?
C16 C22 1.541(6) . ?
C17 C18 1.388(5) . ?
C18 C25 1.534(5) . ?
C19 C20 1.533(8) . ?
C19 C21 1.537(7) . ?
C22 C24 1.498(9) . ?
C22 C23 1.502(9) . ?
C25 C27 1.526(5) . ?
C25 C26 1.538(6) . ?
C28 C29 1.415(5) . ?
C28 C33 1.439(5) . ?
C29 C30 1.409(5) . ?
C29 C34 1.528(5) . ?
C30 C31 1.384(5) . ?
C31 C32 1.391(5) . ?
C31 C37 1.516(5) . ?
C32 C33 1.393(5) . ?
C33 C40 1.535(5) . ?
C34 C35 1.527(5) . ?
C34 C36 1.534(5) . ?
C37 C38 1.507(6) . ?
C37 C39 1.529(6) . ?
C40 C42 1.525(7) . ?
C40 C41 1.529(7) . ?
C51 C52 1.429(12) . ?
C52 C53 1.518(11) . ?
C53 C54 1.471(10) . ?
C54 C55 1.534(10) . ?
C55 C56 1.523(11) . ?
C57 C58 1.384(13) . ?
C58 C59 1.352(13) . ?
C59 C59 1.513(19) 2_675 ?

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
O5 Fe1 N1 125.7(3) . . ?
O6B Fe1 N1 131.1(3) . . ?
O5 Fe1 O6 113.5(3) . . ?
N1 Fe1 O6 120.79(18) . . ?
O6B Fe1 O5B 105.2(5) . . ?
N1 Fe1 O5B 123.8(4) . . ?
O5 Fe1 N3 98.9(3) . . ?
O6B Fe1 N3 94.2(2) . . ?
N1 Fe1 N3 78.22(11) . . ?
O6 Fe1 N3 91.13(14) . . ?
O5B Fe1 N3 100.3(4) . . ?
O5 Fe1 N2 94.4(3) . . ?
O6B Fe1 N2 102.1(2) . . ?
N1 Fe1 N2 77.87(11) . . ?
O6 Fe1 N2 101.72(14) . . ?
O5B Fe1 N2 92.3(4) . . ?
N3 Fe1 N2 156.08(11) . . ?
O2 S1 O1 115.93(14) . . ?
O2 S1 N2 110.17(15) . . ?
O1 S1 N2 106.87(13) . . ?
O2 S1 C13 107.67(15) . . ?
O1 S1 C13 109.24(14) . . ?
N2 S1 C13 106.58(15) . . ?
O3 S2 O4 115.68(17) . . ?
O3 S2 N3 106.56(16) . . ?
O4 S2 N3 111.12(16) . . ?
O3 S2 C28 108.26(17) . . ?
O4 S2 C28 108.21(16) . . ?
N3 S2 C28 106.63(15) . . ?
C43 O5 Fe1 129.3(8) . . ?
C45 N4 C46 122.0(8) . . ?
C45 N4 C43 127.6(8) . . ?
C46 N4 C43 110.4(8) . . ?
O5 C43 C44 126.1(10) . . ?
O5 C43 N4 120.8(9) . . ?
C44 C43 N4 111.1(9) . . ?
C43B O5B Fe1 132.0(11) . . ?
C43B N4B C45B 117.7(10) . . ?
C43B N4B C46B 122.4(9) . . ?
C45B N4B C46B 119.3(8) . . ?
N4B C43B O5B 115.1(11) . . ?
N4B C43B C44B 118.4(10) . . ?
O5B C43B C44B 123.1(12) . . ?
C47 O6 Fe1 131.8(4) . . ?
C47 N5 C49 121.2(7) . . ?
C47 N5 C50 123.2(5) . . ?
C49 N5 C50 115.0(7) . . ?
O6 C47 N5 126.0(6) . . ?
O6 C47 C48 110.6(7) . . ?
N5 C47 C48 123.3(6) . . ?
C47B O6B Fe1 136.5(6) . . ?
C47B N5B C48B 119.8(9) . . ?
C47B N5B C50B 124.5(8) . . ?
C48B N5B C50B 114.8(8) . . ?
O6B C47B N5B 131.4(9) . . ?
O6B C47B C49B 107.6(8) . . ?
N5B C47B C49B 121.0(8) . . ?
C1 N1 C7 125.4(3) . . ?
C1 N1 Fe1 115.7(2) . . ?
C7 N1 Fe1 118.5(2) . . ?
C12 N2 S1 121.0(2) . . ?
C12 N2 Fe1 112.3(2) . . ?
S1 N2 Fe1 124.55(15) . . ?
C6 N3 S2 120.4(2) . . ?
C6 N3 Fe1 110.0(2) . . ?
S2 N3 Fe1 128.83(17) . . ?
N1 C1 C2 126.1(3) . . ?
N1 C1 C6 114.2(3) . . ?
C2 C1 C6 119.5(3) . . ?
C3 C2 C1 120.2(3) . . ?
C4 C3 C2 119.9(4) . . ?
C3 C4 C5 121.0(3) . . ?
C4 C5 C6 120.6(3) . . ?
C5 C6 N3 127.8(3) . . ?
C5 C6 C1 118.6(3) . . ?
N3 C6 C1 113.5(3) . . ?
N1 C7 C8 125.9(3) . . ?
N1 C7 C12 114.1(3) . . ?
C8 C7 C12 119.8(3) . . ?
C9 C8 C7 119.8(3) . . ?
C10 C9 C8 120.2(3) . . ?
C9 C10 C11 120.7(3) . . ?
C10 C11 C12 120.3(3) . . ?
C11 C12 N2 127.1(3) . . ?
C11 C12 C7 119.1(3) . . ?
N2 C12 C7 113.7(3) . . ?
C14 C13 C18 120.6(3) . . ?
C14 C13 S1 117.3(2) . . ?
C18 C13 S1 122.0(3) . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C19 117.6(3) . . ?
C13 C14 C19 124.2(3) . . ?
C16 C15 C14 122.7(4) . . ?
C15 C16 C17 117.4(4) . . ?
C15 C16 C22 121.6(4) . . ?
C17 C16 C22 120.8(4) . . ?
C18 C17 C16 123.0(3) . . ?
C17 C18 C13 117.5(3) . . ?
C17 C18 C25 117.5(3) . . ?
C13 C18 C25 124.9(3) . . ?
C14 C19 C20 112.3(4) . . ?
C14 C19 C21 108.6(4) . . ?
C20 C19 C21 112.1(5) . . ?
C24 C22 C23 110.3(5) . . ?
C24 C22 C16 109.4(5) . . ?
C23 C22 C16 114.1(5) . . ?
C27 C25 C18 111.9(3) . . ?
C27 C25 C26 109.7(3) . . ?
C18 C25 C26 110.8(4) . . ?
C29 C28 C33 120.8(3) . . ?
C29 C28 S2 116.2(3) . . ?
C33 C28 S2 123.0(3) . . ?
C30 C29 C28 117.4(3) . . ?
C30 C29 C34 116.4(3) . . ?
C28 C29 C34 126.2(3) . . ?
C31 C30 C29 123.0(3) . . ?
C30 C31 C32 118.3(3) . . ?
C30 C31 C37 123.0(3) . . ?
C32 C31 C37 118.6(3) . . ?
C31 C32 C33 122.7(3) . . ?
C32 C33 C28 117.7(3) . . ?
C32 C33 C40 115.5(3) . . ?
C28 C33 C40 126.7(3) . . ?
C35 C34 C29 110.7(3) . . ?
C35 C34 C36 112.0(3) . . ?
C29 C34 C36 110.2(3) . . ?
C38 C37 C31 114.0(3) . . ?
C38 C37 C39 112.0(4) . . ?
C31 C37 C39 111.2(3) . . ?
C42 C40 C41 110.2(4) . . ?
C42 C40 C33 114.3(4) . . ?
C41 C40 C33 108.7(4) . . ?
C51 C52 C53 116.2(8) . . ?
C54 C53 C52 114.5(7) . . ?
C53 C54 C55 115.8(7) . . ?
C56 C55 C54 115.4(7) . . ?
C59 C58 C57 126.8(11) . . ?
C58 C59 C59 110.9(12) . 2_675 ?

_refine_diff_density_max         2.083
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_asb493
_database_code_depnum_ccdc_archive 'CCDC 1813042'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H82 Fe N6 O4 S2'
_chemical_formula_weight         1071.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6709(11)
_cell_length_b                   17.4933(18)
_cell_length_c                   17.8715(18)
_cell_angle_alpha                113.4776(12)
_cell_angle_beta                 98.8759(12)
_cell_angle_gamma                91.3574(13)
_cell_volume                     3009.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.23

_exptl_crystal_description       Irregular
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             1148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.174
_exptl_absorpt_coefficient_mu    0.368
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged. 36571 Corrected reflections written to 
file asb493s.hkl. Estimated minimum and maximum transmission: 
0.6613  0.7457. The ratio (0.8868) of these values is more reliable 
than their absolute values. Additional spherical absorption correction 
applied with mu*r =  0.2000. Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34583
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.940
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13195
_reflns_number_gt                10828
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A brown crystal of approximate dimensions 0.174 x 0.267 x 0.367 mm was 
mounted in a cryoloop and transferred to a Bruker SMART APEX II diffractometer.  
The APEX2 program package was used to determine the unit-cell parameters and 
for data collection (90 sec/frame scan time for a sphere of diffraction data).  
The raw frame data was processed using SAINT and SADABS to yield the reflection 
data file.  Subsequent calculations were carried out using the SHELXTL program.  
There were no systematic absences nor any diffraction symmetry other than the 
Friedel condition.  The centrosymmetric triclinic space group P-1 was assigned and 
later determined to be correct.

The structure was solved by dual space methods and refined on F2 by full-matrix 
least-squares techniques.  The analytical scattering factors for neutral atoms 
were used throughout the analysis. Hydrogen atoms were included using a riding 
model.  Several atoms were disordered and included using multiple components with 
partial site-occupancy-factors.

Least-squares analysis yielded wR2 = 0.2597 and Goof = 1.036 for 605 variables 
refined against 13195 data (0.78 Å), R1 = 0.0895 for those 10828 data 
with I > 2.0sigma(I).

There were several high residuals present in the final difference-Fourier map.  It 
was not possible to determine the nature of the residuals although it was probable 
that diethylether solvent was present.  The SQUEEZE routine in the PLATON program 
package was used to account for the electrons in the solvent accessible voids.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1514P)²+8.1898P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13195
_refine_ls_number_parameters     605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0895
_refine_ls_wR_factor_ref         0.2597
_refine_ls_wR_factor_gt          0.2428
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          2.621
_refine_ls_shift/su_mean         0.004

# start Validation Reply Form
_vrf_SHFSU01_asb493              
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: ...
;
_vrf_PLAT080_asb493              
;
PROBLEM: Maximum Shift/Error ............................       2.62 Why ? 
RESPONSE: ...Low resolution data and disorder contribute to the high 
shift ratio.
;
_vrf_PLAT413_asb493              
;
PROBLEM: Short Inter XH3 .. XHn     H49D   ..  H51C    ..       1.78 Ang.  
RESPONSE: ...Short contacts are due to disorder.
;
_vrf_PLAT201_asb493              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          9 Report
RESPONSE: ...Disordered atoms were refined isotropically.
;
_vrf_PLAT220_asb493              
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        7.5 Ratio 
RESPONSE: ...High ratio is due to disorder.
;
# end Validation Reply Form

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
Fe1 Fe 0.64743(4) 0.43569(3) 0.23931(3) 0.01945(16) Uani 1 1 d . . . . .
S1 S 0.57114(8) 0.62598(5) 0.34873(5) 0.0225(2) Uani 1 1 d . . . . .
S2 S 0.84966(8) 0.30281(5) 0.27221(5) 0.0241(2) Uani 1 1 d . . . . .
O1 O 0.6597(3) 0.66336(18) 0.42661(16) 0.0315(6) Uani 1 1 d . . . . .
O2 O 0.4628(2) 0.57513(17) 0.35000(17) 0.0286(6) Uani 1 1 d . . . . .
O3 O 0.9855(2) 0.32628(18) 0.28517(19) 0.0342(6) Uani 1 1 d . . . . .
O4 O 0.7953(3) 0.33138(18) 0.34657(16) 0.0324(6) Uani 1 1 d . . . . .
N1 N 0.7560(3) 0.4623(2) 0.16727(18) 0.0247(6) Uani 1 1 d . . . . .
N2 N 0.6401(3) 0.56908(19) 0.27525(18) 0.0231(6) Uani 1 1 d . . . . .
N3 N 0.7686(3) 0.33520(19) 0.21025(18) 0.0235(6) Uani 1 1 d . . . . .
N4 N 0.5264(3) 0.40621(18) 0.31497(19) 0.0237(6) Uani 1 1 d . . . . .
N5 N 0.4670(3) 0.38787(19) 0.15861(19) 0.0249(6) Uani 1 1 d . . . . .
C1 C 0.8021(3) 0.3924(3) 0.1119(2) 0.0259(7) Uani 1 1 d . . . . .
C2 C 0.8327(4) 0.3810(3) 0.0346(2) 0.0327(9) Uani 1 1 d . . . . .
H2 H 0.8260 0.4256 0.0170 0.039 Uiso 1 1 calc R U . . .
C3 C 0.8724(4) 0.3061(3) -0.0166(3) 0.0398(10) Uani 1 1 d . . . . .
H3 H 0.8918 0.3001 -0.0687 0.048 Uiso 1 1 calc R U . . .
C4 C 0.8839(5) 0.2406(3) 0.0071(3) 0.0460(12) Uani 1 1 d . . . . .
H4 H 0.9140 0.1901 -0.0274 0.055 Uiso 1 1 calc R U . . .
C5 C 0.8509(4) 0.2491(3) 0.0823(3) 0.0401(10) Uani 1 1 d . . . . .
H5 H 0.8556 0.2032 0.0979 0.048 Uiso 1 1 calc R U . . .
C6 C 0.8112(3) 0.3234(3) 0.1347(2) 0.0267(8) Uani 1 1 d . . . . .
C7 C 0.7853(3) 0.5439(2) 0.1800(2) 0.0261(7) Uani 1 1 d . . . . .
C8 C 0.8705(4) 0.5743(3) 0.1432(3) 0.0354(9) Uani 1 1 d . . . . .
H8 H 0.9112 0.5355 0.1021 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8968(5) 0.6591(3) 0.1651(4) 0.0494(12) Uani 1 1 d . . . . .
H9 H 0.9531 0.6777 0.1382 0.059 Uiso 1 1 calc R U . . .
C10 C 0.8412(5) 0.7168(3) 0.2261(4) 0.0535(13) Uani 1 1 d . . . . .
H10 H 0.8594 0.7750 0.2413 0.064 Uiso 1 1 calc R U . . .
C11 C 0.7582(4) 0.6893(3) 0.2652(3) 0.0378(9) Uani 1 1 d . . . . .
H11 H 0.7228 0.7293 0.3085 0.045 Uiso 1 1 calc R U . . .
C12 C 0.7263(3) 0.6043(2) 0.2420(2) 0.0254(7) Uani 1 1 d . . . . .
C13 C 0.5616(4) 0.4155(2) 0.3934(2) 0.0287(8) Uani 1 1 d . . . . .
H13 H 0.6485 0.4330 0.4186 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4794(4) 0.4013(2) 0.4402(3) 0.0350(9) Uani 1 1 d . . . . .
H14 H 0.5092 0.4076 0.4955 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3535(5) 0.3780(3) 0.4045(3) 0.0391(10) Uani 1 1 d . . . . .
H15 H 0.2944 0.3681 0.4350 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3129(4) 0.3689(2) 0.3237(3) 0.0346(9) Uani 1 1 d . . . . .
H16 H 0.2259 0.3532 0.2983 0.041 Uiso 1 1 calc R U . . .
C17 C 0.4025(3) 0.3832(2) 0.2800(2) 0.0265(7) Uani 1 1 d . . . . .
C18 C 0.3687(3) 0.3721(2) 0.1916(2) 0.0262(7) Uani 1 1 d . . . . .
C19 C 0.2464(4) 0.3471(3) 0.1453(3) 0.0354(9) Uani 1 1 d . . . . .
H19 H 0.1780 0.3366 0.1693 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2261(4) 0.3377(3) 0.0636(3) 0.0401(10) Uani 1 1 d . . . . .
H20 H 0.1431 0.3206 0.0309 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3272(4) 0.3532(3) 0.0293(3) 0.0372(9) Uani 1 1 d . . . . .
H21 H 0.3148 0.3470 -0.0267 0.045 Uiso 1 1 calc R U . . .
C22 C 0.4468(4) 0.3781(3) 0.0795(2) 0.0316(8) Uani 1 1 d . . . . .
H22 H 0.5168 0.3885 0.0568 0.038 Uiso 1 1 calc R U . . .
C23 C 0.5029(4) 0.7102(2) 0.3256(2) 0.0274(7) Uiso 1 1 d . . . . .
C24 C 0.4283(4) 0.6894(2) 0.2468(2) 0.0297(8) Uiso 1 1 d . . . . .
C28 C 0.5220(5) 0.7943(3) 0.3852(3) 0.0429(10) Uiso 1 1 d . . . . .
C29 C 0.3955(4) 0.6011(2) 0.1787(2) 0.0282(8) Uani 1 1 d . . . . .
H29 H 0.4363 0.5609 0.1996 0.034 Uiso 1 1 calc R U . . .
C30 C 0.4482(4) 0.5939(4) 0.1014(3) 0.0476(12) Uani 1 1 d . . . . .
H30A H 0.4158 0.6368 0.0832 0.071 Uiso 1 1 calc R U . . .
H30B H 0.4211 0.5383 0.0570 0.071 Uiso 1 1 calc R U . . .
H30C H 0.5415 0.6020 0.1145 0.071 Uiso 1 1 calc R U . . .
C31 C 0.2506(4) 0.5787(2) 0.1583(2) 0.0311(8) Uani 1 1 d . . . . .
H31A H 0.2202 0.5801 0.2078 0.047 Uiso 1 1 calc R U . . .
H31B H 0.2305 0.5224 0.1138 0.047 Uiso 1 1 calc R U . . .
H31C H 0.2088 0.6192 0.1402 0.047 Uiso 1 1 calc R U . . .
C25 C 0.3921(8) 0.7510(5) 0.2185(5) 0.0249(15) Uiso 0.5 1 d . . P A 1
H25A H 0.3527 0.7357 0.1625 0.030 Uiso 0.5 1 calc R U P A 1
C26 C 0.4142(8) 0.8338(5) 0.2728(5) 0.0309(16) Uiso 0.5 1 d . . P A 1
C27 C 0.4781(8) 0.8539(5) 0.3522(6) 0.0268(18) Uiso 0.5 1 d . . P A 1
H27A H 0.4946 0.9116 0.3881 0.032 Uiso 0.5 1 calc R U P A 1
C32 C 0.3685(12) 0.9056(8) 0.2493(8) 0.058(3) Uiso 0.5 1 d . . P A 1
H32A H 0.4097 0.9601 0.2934 0.069 Uiso 0.5 1 calc R U P A 1
C33 C 0.2261(13) 0.9063(9) 0.2408(9) 0.066(3) Uiso 0.5 1 d . . P A 1
H33A H 0.1851 0.8535 0.1967 0.099 Uiso 0.5 1 calc R U P A 1
H33B H 0.1997 0.9530 0.2268 0.099 Uiso 0.5 1 calc R U P A 1
H33C H 0.2006 0.9130 0.2933 0.099 Uiso 0.5 1 calc R U P A 1
C34 C 0.4129(15) 0.8928(10) 0.1645(9) 0.076(4) Uiso 0.5 1 d . . P A 1
H34A H 0.3615 0.8449 0.1191 0.114 Uiso 0.5 1 calc R U P A 1
H34B H 0.5029 0.8823 0.1682 0.114 Uiso 0.5 1 calc R U P A 1
H34C H 0.4015 0.9433 0.1541 0.114 Uiso 0.5 1 calc R U P A 1
C35 C 0.5695(10) 0.8217(6) 0.4774(6) 0.0394(19) Uiso 0.5 1 d . . P A 1
H35A H 0.5660 0.7713 0.4906 0.047 Uiso 0.5 1 calc R U P A 1
C36 C 0.7079(15) 0.8544(10) 0.4919(10) 0.077(4) Uiso 0.5 1 d . . P A 1
H36A H 0.7449 0.8229 0.4429 0.115 Uiso 0.5 1 calc R U P A 1
H36B H 0.7551 0.8477 0.5401 0.115 Uiso 0.5 1 calc R U P A 1
H36C H 0.7132 0.9138 0.5021 0.115 Uiso 0.5 1 calc R U P A 1
C37 C 0.4900(18) 0.8873(11) 0.5322(11) 0.094(5) Uiso 0.5 1 d . . P A 1
H37A H 0.4973 0.9386 0.5227 0.141 Uiso 0.5 1 calc R U P A 1
H37B H 0.5220 0.9001 0.5908 0.141 Uiso 0.5 1 calc R U P A 1
H37C H 0.4004 0.8648 0.5178 0.141 Uiso 0.5 1 calc R U P A 1
C25B C 0.3599(9) 0.7567(6) 0.2415(6) 0.0350(19) Uiso 0.5 1 d . . P A 2
H25B H 0.2964 0.7439 0.1936 0.042 Uiso 0.5 1 calc R U P A 2
C26B C 0.3773(10) 0.8382(6) 0.2990(6) 0.039(2) Uiso 0.5 1 d . . P A 2
C27B C 0.4561(9) 0.8550(6) 0.3743(6) 0.034(2) Uiso 0.5 1 d . . P A 2
H27B H 0.4635 0.9091 0.4181 0.040 Uiso 0.5 1 calc R U P A 2
C32B C 0.3100(12) 0.9071(8) 0.2814(8) 0.059(3) Uiso 0.5 1 d . . P A 2
H32B H 0.3339 0.9613 0.3311 0.071 Uiso 0.5 1 calc R U P A 2
C33B C 0.1738(18) 0.8887(12) 0.2656(13) 0.099(5) Uiso 0.5 1 d . . P A 2
H33D H 0.1499 0.8330 0.2207 0.148 Uiso 0.5 1 calc R U P A 2
H33E H 0.1324 0.9307 0.2494 0.148 Uiso 0.5 1 calc R U P A 2
H33F H 0.1463 0.8900 0.3159 0.148 Uiso 0.5 1 calc R U P A 2
C34B C 0.352(2) 0.9173(15) 0.2028(15) 0.122(7) Uiso 0.5 1 d . . P A 2
H34D H 0.4447 0.9201 0.2086 0.184 Uiso 0.5 1 calc R U P A 2
H34E H 0.3221 0.9689 0.2000 0.184 Uiso 0.5 1 calc R U P A 2
H34F H 0.3136 0.8692 0.1519 0.184 Uiso 0.5 1 calc R U P A 2
C35B C 0.6319(12) 0.8307(7) 0.4646(7) 0.051(2) Uiso 0.5 1 d . . P A 2
H35B H 0.6912 0.7861 0.4591 0.061 Uiso 0.5 1 calc R U P A 2
C36B C 0.7152(17) 0.9120(11) 0.4704(11) 0.093(5) Uiso 0.5 1 d . . P A 2
H36D H 0.7181 0.9079 0.4144 0.140 Uiso 0.5 1 calc R U P A 2
H36E H 0.8019 0.9147 0.4995 0.140 Uiso 0.5 1 calc R U P A 2
H36F H 0.6759 0.9627 0.5008 0.140 Uiso 0.5 1 calc R U P A 2
C37B C 0.595(2) 0.8521(13) 0.5387(13) 0.106(6) Uiso 0.5 1 d . . P A 2
H37D H 0.5563 0.9053 0.5534 0.159 Uiso 0.5 1 calc R U P A 2
H37E H 0.6689 0.8581 0.5811 0.159 Uiso 0.5 1 calc R U P A 2
H37F H 0.5321 0.8084 0.5352 0.159 Uiso 0.5 1 calc R U P A 2
C38 C 0.8279(4) 0.1892(2) 0.2305(2) 0.0296(8) Uiso 1 1 d . . . . .
C42 C 0.9048(5) 0.0527(3) 0.1861(3) 0.0503(12) Uiso 1 1 d . . . . .
H42A H 0.9710 0.0187 0.1668 0.060 Uiso 0.5 1 calc R U P B 1
H42B H 0.9701 0.0195 0.1946 0.060 Uiso 0.5 1 calc R U P C 2
C43 C 0.9302(5) 0.1384(4) 0.2159(4) 0.0531(12) Uiso 1 1 d . . . . .
C39 C 0.7075(7) 0.1501(4) 0.2248(5) 0.0197(13) Uiso 0.5 1 d . . P D 1
C40 C 0.6880(8) 0.0637(5) 0.1986(5) 0.0292(15) Uiso 0.5 1 d . . P D 1
H40A H 0.6041 0.0394 0.1915 0.035 Uiso 0.5 1 calc R U P D 1
C41 C 0.7845(9) 0.0120(6) 0.1826(6) 0.041(2) Uiso 0.5 1 d . . P D 1
C44 C 0.5880(5) 0.1976(4) 0.2340(4) 0.0353(12) Uiso 0.75 1 d . . P D 1
H44A H 0.6146 0.2582 0.2513 0.042 Uiso 0.75 1 calc R U P D 1
C45 C 0.4921(7) 0.1683(5) 0.1546(5) 0.0530(16) Uiso 0.75 1 d . . P D 1
H45A H 0.5293 0.1795 0.1127 0.079 Uiso 0.75 1 calc R U P D 1
H45B H 0.4159 0.1984 0.1648 0.079 Uiso 0.75 1 calc R U P D 1
H45C H 0.4687 0.1081 0.1346 0.079 Uiso 0.75 1 calc R U P D 1
C46 C 0.5328(7) 0.1883(4) 0.3035(4) 0.0475(15) Uiso 0.75 1 d . . P D 1
H46A H 0.5050 0.1292 0.2875 0.071 Uiso 0.75 1 calc R U P D 1
H46B H 0.4598 0.2215 0.3141 0.071 Uiso 0.75 1 calc R U P D 1
H46C H 0.5979 0.2081 0.3539 0.071 Uiso 0.75 1 calc R U P D 1
C47 C 0.7545(13) -0.0842(8) 0.1493(8) 0.063(3) Uiso 0.5 1 d . . P D 1
H47A H 0.8352 -0.1118 0.1406 0.076 Uiso 0.5 1 calc R U P D 1
C48 C 0.655(2) -0.1172(14) 0.0605(13) 0.118(7) Uiso 0.5 1 d . . P D 1
H48A H 0.5750 -0.0916 0.0692 0.176 Uiso 0.5 1 calc R U P D 1
H48B H 0.6387 -0.1783 0.0379 0.176 Uiso 0.5 1 calc R U P D 1
H48C H 0.6927 -0.1013 0.0214 0.176 Uiso 0.5 1 calc R U P D 1
C49 C 0.702(3) -0.0965(17) 0.2263(16) 0.147(9) Uiso 0.5 1 d . . P D 1
H49A H 0.7137 -0.0429 0.2748 0.221 Uiso 0.5 1 calc R U P D 1
H49B H 0.7491 -0.1377 0.2404 0.221 Uiso 0.5 1 calc R U P D 1
H49C H 0.6109 -0.1163 0.2094 0.221 Uiso 0.5 1 calc R U P D 1
C39B C 0.7021(9) 0.1512(6) 0.1931(7) 0.040(2) Uiso 0.5 1 d . . P D 2
C40B C 0.6878(12) 0.0656(8) 0.1498(8) 0.058(3) Uiso 0.5 1 d . . P D 2
H40B H 0.6052 0.0391 0.1218 0.070 Uiso 0.5 1 calc R U P D 2
C41B C 0.7886(10) 0.0164(6) 0.1454(7) 0.044(2) Uiso 0.5 1 d . . P D 2
C44B C 0.5772(13) 0.1957(9) 0.1892(9) 0.022(3) Uiso 0.25 1 d . . P D 2
H44B H 0.5979 0.2574 0.2220 0.026 Uiso 0.25 1 calc R U P D 2
C45B C 0.513(2) 0.1802(14) 0.1014(13) 0.046(4) Uiso 0.25 1 d . . P D 2
H45D H 0.5745 0.1970 0.0737 0.069 Uiso 0.25 1 calc R U P D 2
H45E H 0.4400 0.2131 0.1037 0.069 Uiso 0.25 1 calc R U P D 2
H45F H 0.4849 0.1206 0.0704 0.069 Uiso 0.25 1 calc R U P D 2
C46B C 0.483(3) 0.1658(17) 0.2235(17) 0.067(6) Uiso 0.25 1 d . . P D 2
H46D H 0.5229 0.1662 0.2770 0.100 Uiso 0.25 1 calc R U P D 2
H46E H 0.4495 0.1086 0.1854 0.100 Uiso 0.25 1 calc R U P D 2
H46F H 0.4138 0.2023 0.2316 0.100 Uiso 0.25 1 calc R U P D 2
C47B C 0.7759(15) -0.0759(9) 0.0892(9) 0.072(3) Uiso 0.5 1 d . . P D 2
H47B H 0.6835 -0.0968 0.0733 0.087 Uiso 0.5 1 calc R U P D 2
C48B C 0.8467(9) -0.1310(6) 0.1237(6) 0.0393(19) Uiso 0.5 1 d . . P D 2
H48D H 0.8175 -0.1898 0.0882 0.059 Uiso 0.5 1 calc R U P D 2
H48E H 0.8308 -0.1179 0.1798 0.059 Uiso 0.5 1 calc R U P D 2
H48F H 0.9382 -0.1214 0.1255 0.059 Uiso 0.5 1 calc R U P D 2
C49B C 0.8297(16) -0.0913(10) 0.0093(10) 0.085(4) Uiso 0.5 1 d . . P D 2
H49D H 0.9204 -0.0712 0.0240 0.128 Uiso 0.5 1 calc R U P D 2
H49E H 0.7836 -0.0610 -0.0204 0.128 Uiso 0.5 1 calc R U P D 2
H49F H 0.8192 -0.1513 -0.0263 0.128 Uiso 0.5 1 calc R U P D 2
C50 C 1.0653(8) 0.1623(5) 0.2015(5) 0.083(2) Uiso 1 1 d . . . . .
H50 H 1.0658 0.2204 0.2039 0.099 Uiso 1 1 calc R U . . .
C51 C 1.1021(11) 0.1049(7) 0.1173(7) 0.117(3) Uiso 1 1 d . . . . .
H51A H 1.1253 0.0517 0.1191 0.176 Uiso 1 1 calc R U . . .
H51B H 1.1746 0.1326 0.1073 0.176 Uiso 1 1 calc R U . . .
H51C H 1.0294 0.0942 0.0725 0.176 Uiso 1 1 calc R U . . .
C52 C 1.1560(8) 0.1644(5) 0.2689(5) 0.082(2) Uiso 1 1 d . . . . .
H52A H 1.2396 0.1862 0.2657 0.123 Uiso 1 1 calc R U . . .
H52B H 1.1608 0.1077 0.2667 0.123 Uiso 1 1 calc R U . . .
H52C H 1.1307 0.2009 0.3210 0.123 Uiso 1 1 calc R U . . .
N6 N 0.0767(4) 0.6430(3) 0.4166(3) 0.0532(11) Uani 1 1 d . . . . .
C56 C -0.0878(8) 0.5540(5) 0.4443(6) 0.090(2) Uiso 1 1 d . . . . .
H56A H -0.1787 0.5346 0.4263 0.136 Uiso 0.5 1 calc R U P E 1
H56B H -0.0669 0.5774 0.5050 0.136 Uiso 0.5 1 calc R U P E 1
H56C H -0.0374 0.5068 0.4212 0.136 Uiso 0.5 1 calc R U P E 1
H56D H -0.1333 0.6044 0.4635 0.136 Uiso 0.5 1 calc R U P F 2
H56E H -0.1067 0.5187 0.4729 0.136 Uiso 0.5 1 calc R U P F 2
H56F H -0.1151 0.5228 0.3844 0.136 Uiso 0.5 1 calc R U P F 2
C53 C 0.1533(11) 0.6979(7) 0.4960(7) 0.056(3) Uiso 0.5 1 d . . P G 1
H53A H 0.1382 0.6759 0.5373 0.067 Uiso 0.5 1 calc R U P G 1
H53B H 0.1202 0.7535 0.5129 0.067 Uiso 0.5 1 calc R U P G 1
C54 C 0.302(2) 0.7115(14) 0.5028(14) 0.116(6) Uiso 0.5 1 d . . P G 1
H54A H 0.3271 0.6742 0.4507 0.173 Uiso 0.5 1 calc R U P G 1
H54B H 0.3460 0.6988 0.5484 0.173 Uiso 0.5 1 calc R U P G 1
H54C H 0.3266 0.7698 0.5135 0.173 Uiso 0.5 1 calc R U P G 1
C55 C -0.0561(8) 0.6236(5) 0.4130(6) 0.0364(18) Uiso 0.5 1 d . . P G 1
H55A H -0.1003 0.6052 0.3548 0.044 Uiso 0.5 1 calc R U P G 1
H55B H -0.0916 0.6755 0.4465 0.044 Uiso 0.5 1 calc R U P G 1
C57 C 0.1488(9) 0.5723(6) 0.3679(6) 0.044(2) Uiso 0.5 1 d . . P G 1
H57A H 0.2263 0.5974 0.3590 0.052 Uiso 0.5 1 calc R U P G 1
H57B H 0.1774 0.5422 0.4031 0.052 Uiso 0.5 1 calc R U P G 1
C58 C 0.0856(5) 0.5112(3) 0.2887(3) 0.0461(11) Uiso 1 1 d . . . . .
H58A H 0.0133 0.4811 0.2963 0.069 Uiso 0.5 1 calc R U P G 1
H58B H 0.1455 0.4714 0.2631 0.069 Uiso 0.5 1 calc R U P G 1
H58C H 0.0548 0.5394 0.2527 0.069 Uiso 0.5 1 calc R U P G 1
H58D H 0.1786 0.5165 0.2943 0.069 Uiso 0.5 1 calc R U P G 2
H58E H 0.0469 0.4872 0.2298 0.069 Uiso 0.5 1 calc R U P G 2
H58F H 0.0606 0.4745 0.3145 0.069 Uiso 0.5 1 calc R U P G 2
C59 C 0.0638(10) 0.7014(7) 0.3595(7) 0.050(2) Uiso 0.5 1 d . . P G 1
H59A H 0.0325 0.6619 0.3013 0.060 Uiso 0.5 1 calc R U P G 1
H59B H -0.0055 0.7376 0.3769 0.060 Uiso 0.5 1 calc R U P G 1
C60 C 0.1667(15) 0.7544(10) 0.3576(10) 0.082(4) Uiso 0.5 1 d . . P G 1
H60A H 0.1708 0.8098 0.4031 0.122 Uiso 0.5 1 calc R U P G 1
H60B H 0.1525 0.7600 0.3046 0.122 Uiso 0.5 1 calc R U P G 1
H60C H 0.2470 0.7297 0.3639 0.122 Uiso 0.5 1 calc R U P G 1
C53B C -0.0059(10) 0.7112(6) 0.4521(6) 0.045(2) Uiso 0.5 1 d . . P G 2
H53C H -0.0950 0.6856 0.4357 0.054 Uiso 0.5 1 calc R U P G 2
H53D H 0.0003 0.7500 0.4246 0.054 Uiso 0.5 1 calc R U P G 2
C54B C 0.0173(11) 0.7640(7) 0.5454(7) 0.055(3) Uiso 0.5 1 d . . P G 2
H54D H 0.0053 0.7279 0.5744 0.083 Uiso 0.5 1 calc R U P G 2
H54E H -0.0432 0.8068 0.5582 0.083 Uiso 0.5 1 calc R U P G 2
H54F H 0.1045 0.7911 0.5635 0.083 Uiso 0.5 1 calc R U P G 2
C55B C 0.0300(10) 0.5748(7) 0.4600(7) 0.049(2) Uiso 0.5 1 d . . P G 2
H55C H 0.0748 0.5235 0.4391 0.058 Uiso 0.5 1 calc R U P G 2
H55D H 0.0577 0.6021 0.5209 0.058 Uiso 0.5 1 calc R U P G 2
C57B C 0.0409(9) 0.5958(6) 0.3307(6) 0.042(2) Uiso 0.5 1 d . . P G 2
H57C H 0.0680 0.6307 0.3030 0.051 Uiso 0.5 1 calc R U P G 2
H57D H -0.0534 0.5886 0.3184 0.051 Uiso 0.5 1 calc R U P G 2
C59B C 0.2116(10) 0.6587(7) 0.4583(7) 0.050(2) Uiso 0.5 1 d . . P G 2
H59C H 0.2565 0.6077 0.4357 0.060 Uiso 0.5 1 calc R U P G 2
H59D H 0.2176 0.6755 0.5187 0.060 Uiso 0.5 1 calc R U P G 2
C60B C 0.2684(12) 0.7282(8) 0.4413(8) 0.062(3) Uiso 0.5 1 d . . P G 2
H60D H 0.2502 0.7140 0.3816 0.092 Uiso 0.5 1 calc R U P G 2
H60E H 0.3609 0.7358 0.4604 0.092 Uiso 0.5 1 calc R U P G 2
H60F H 0.2314 0.7802 0.4708 0.092 Uiso 0.5 1 calc R U P G 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
Fe1 N1 2.032(3) . ?
Fe1 N5 2.143(3) . ?
Fe1 N3 2.150(3) . ?
Fe1 N2 2.166(3) . ?
Fe1 N4 2.197(3) . ?
S1 O1 1.448(3) . ?
S1 O2 1.451(3) . ?
S1 N2 1.596(3) . ?
S1 C23 1.821(4) . ?
S2 O4 1.440(3) . ?
S2 O3 1.454(3) . ?
S2 N3 1.588(3) . ?
S2 C38 1.818(4) . ?
N1 C7 1.373(5) . ?
N1 C1 1.390(5) . ?
N2 C12 1.418(5) . ?
N3 C6 1.430(4) . ?
N4 C13 1.336(5) . ?
N4 C17 1.349(5) . ?
N5 C22 1.336(5) . ?
N5 C18 1.353(5) . ?
C1 C2 1.407(5) . ?
C1 C6 1.419(6) . ?
C2 C3 1.387(6) . ?
C3 C4 1.374(7) . ?
C4 C5 1.394(6) . ?
C5 C6 1.388(6) . ?
C7 C8 1.409(5) . ?
C7 C12 1.433(5) . ?
C8 C9 1.384(7) . ?
C9 C10 1.382(8) . ?
C10 C11 1.394(6) . ?
C11 C12 1.394(6) . ?
C13 C14 1.384(5) . ?
C14 C15 1.371(7) . ?
C15 C16 1.386(7) . ?
C16 C17 1.400(5) . ?
C17 C18 1.497(6) . ?
C18 C19 1.389(5) . ?
C19 C20 1.385(7) . ?
C20 C21 1.391(7) . ?
C21 C22 1.391(6) . ?
C23 C24 1.408(5) . ?
C23 C28 1.418(6) . ?
C24 C25 1.399(9) . ?
C24 C25B 1.426(10) . ?
C24 C29 1.528(5) . ?
C28 C27B 1.348(10) . ?
C28 C27 1.444(10) . ?
C28 C35 1.517(11) . ?
C28 C35B 1.589(13) . ?
C29 C30 1.531(6) . ?
C29 C31 1.537(5) . ?
C25 C26 1.374(11) . ?
C26 C27 1.375(12) . ?
C26 C32 1.542(15) . ?
C32 C33 1.505(19) . ?
C32 C34 1.59(2) . ?
C35 C36 1.517(18) . ?
C35 C37 1.55(2) . ?
C25B C26B 1.373(13) . ?
C26B C27B 1.389(13) . ?
C26B C32B 1.531(15) . ?
C32B C33B 1.44(2) . ?
C32B C34B 1.61(3) . ?
C35B C37B 1.35(2) . ?
C35B C36B 1.62(2) . ?
C38 C39 1.411(8) . ?
C38 C43 1.413(7) . ?
C38 C39B 1.421(10) . ?
C42 C41B 1.336(11) . ?
C42 C43 1.381(8) . ?
C42 C41 1.434(11) . ?
C43 C50 1.578(10) . ?
C39 C40 1.392(10) . ?
C39 C44 1.533(9) . ?
C40 C41 1.375(12) . ?
C41 C47 1.551(16) . ?
C44 C45 1.508(9) . ?
C44 C46 1.516(9) . ?
C47 C48 1.64(2) . ?
C47 C49 1.65(3) . ?
C39B C40B 1.375(15) . ?
C39B C44B 1.566(17) . ?
C40B C41B 1.386(16) . ?
C41B C47B 1.513(17) . ?
C44B C46B 1.44(3) . ?
C44B C45B 1.52(2) . ?
C47B C48B 1.498(17) . ?
C47B C49B 1.55(2) . ?
C50 C52 1.411(11) . ?
C50 C51 1.557(13) . ?
N6 C57B 1.406(10) . ?
N6 C55 1.435(10) . ?
N6 C53 1.457(12) . ?
N6 C59B 1.480(11) . ?
N6 C53B 1.490(10) . ?
N6 C57 1.508(10) . ?
N6 C59 1.702(12) . ?
N6 C55B 1.763(12) . ?
C56 C55B 1.257(13) . ?
C56 C55 1.579(12) . ?
C53 C54 1.58(2) . ?
C57 C58 1.437(11) . ?
C58 C57B 1.497(10) . ?
C59 C60 1.433(18) . ?
C53B C54B 1.527(15) . ?
C59B C60B 1.502(16) . ?

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
N1 Fe1 N5 103.34(12) . . ?
N1 Fe1 N3 77.76(12) . . ?
N5 Fe1 N3 107.37(12) . . ?
N1 Fe1 N2 76.15(12) . . ?
N5 Fe1 N2 101.10(12) . . ?
N3 Fe1 N2 144.98(12) . . ?
N1 Fe1 N4 178.72(12) . . ?
N5 Fe1 N4 75.38(12) . . ?
N3 Fe1 N4 102.69(11) . . ?
N2 Fe1 N4 103.91(11) . . ?
O1 S1 O2 114.54(17) . . ?
O1 S1 N2 111.45(16) . . ?
O2 S1 N2 107.60(16) . . ?
O1 S1 C23 107.99(17) . . ?
O2 S1 C23 105.02(17) . . ?
N2 S1 C23 110.02(16) . . ?
O4 S2 O3 114.80(18) . . ?
O4 S2 N3 107.04(16) . . ?
O3 S2 N3 112.41(17) . . ?
O4 S2 C38 105.33(17) . . ?
O3 S2 C38 107.02(18) . . ?
N3 S2 C38 109.96(17) . . ?
C7 N1 C1 126.0(3) . . ?
C7 N1 Fe1 120.2(2) . . ?
C1 N1 Fe1 113.6(2) . . ?
C12 N2 S1 121.9(3) . . ?
C12 N2 Fe1 113.6(2) . . ?
S1 N2 Fe1 122.92(16) . . ?
C6 N3 S2 118.6(2) . . ?
C6 N3 Fe1 108.9(2) . . ?
S2 N3 Fe1 127.94(17) . . ?
C13 N4 C17 117.9(3) . . ?
C13 N4 Fe1 126.3(3) . . ?
C17 N4 Fe1 115.6(2) . . ?
C22 N5 C18 119.5(3) . . ?
C22 N5 Fe1 122.7(3) . . ?
C18 N5 Fe1 117.7(3) . . ?
N1 C1 C2 127.3(4) . . ?
N1 C1 C6 115.4(3) . . ?
C2 C1 C6 117.2(4) . . ?
C3 C2 C1 121.4(4) . . ?
C4 C3 C2 120.8(4) . . ?
C3 C4 C5 119.1(4) . . ?
C6 C5 C4 121.2(4) . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 N3 124.3(4) . . ?
C1 C6 N3 115.3(3) . . ?
N1 C7 C8 127.8(4) . . ?
N1 C7 C12 114.6(3) . . ?
C8 C7 C12 117.5(4) . . ?
C9 C8 C7 121.9(4) . . ?
C10 C9 C8 120.1(4) . . ?
C9 C10 C11 119.8(4) . . ?
C10 C11 C12 121.2(4) . . ?
C11 C12 N2 126.2(4) . . ?
C11 C12 C7 119.4(3) . . ?
N2 C12 C7 114.4(3) . . ?
N4 C13 C14 124.0(4) . . ?
C15 C14 C13 118.0(4) . . ?
C14 C15 C16 119.7(4) . . ?
C15 C16 C17 118.8(4) . . ?
N4 C17 C16 121.6(4) . . ?
N4 C17 C18 115.7(3) . . ?
C16 C17 C18 122.7(4) . . ?
N5 C18 C19 121.4(4) . . ?
N5 C18 C17 115.0(3) . . ?
C19 C18 C17 123.6(4) . . ?
C20 C19 C18 118.7(4) . . ?
C19 C20 C21 120.0(4) . . ?
C22 C21 C20 117.9(4) . . ?
N5 C22 C21 122.4(4) . . ?
C24 C23 C28 120.5(4) . . ?
C24 C23 S1 118.1(3) . . ?
C28 C23 S1 121.4(3) . . ?
C25 C24 C23 121.5(5) . . ?
C23 C24 C25B 112.8(5) . . ?
C25 C24 C29 112.2(4) . . ?
C23 C24 C29 125.6(3) . . ?
C25B C24 C29 120.2(5) . . ?
C27B C28 C23 122.1(6) . . ?
C23 C28 C27 113.6(5) . . ?
C23 C28 C35 125.2(5) . . ?
C27 C28 C35 120.9(6) . . ?
C27B C28 C35B 112.0(7) . . ?
C23 C28 C35B 125.4(6) . . ?
C24 C29 C30 110.5(4) . . ?
C24 C29 C31 110.1(3) . . ?
C30 C29 C31 111.1(3) . . ?
C26 C25 C24 119.2(7) . . ?
C25 C26 C27 118.9(8) . . ?
C25 C26 C32 122.9(8) . . ?
C27 C26 C32 118.2(8) . . ?
C26 C27 C28 125.2(7) . . ?
C33 C32 C26 111.1(10) . . ?
C33 C32 C34 110.8(12) . . ?
C26 C32 C34 107.7(10) . . ?
C36 C35 C28 105.3(9) . . ?
C36 C35 C37 112.5(11) . . ?
C28 C35 C37 113.3(10) . . ?
C26B C25B C24 126.2(8) . . ?
C25B C26B C27B 117.2(9) . . ?
C25B C26B C32B 121.2(9) . . ?
C27B C26B C32B 121.5(9) . . ?
C28 C27B C26B 119.9(8) . . ?
C33B C32B C26B 110.5(12) . . ?
C33B C32B C34B 109.0(15) . . ?
C26B C32B C34B 111.2(13) . . ?
C37B C35B C28 116.2(13) . . ?
C37B C35B C36B 106.4(13) . . ?
C28 C35B C36B 112.9(10) . . ?
C39 C38 C43 117.5(5) . . ?
C43 C38 C39B 118.5(5) . . ?
C39 C38 S2 118.7(4) . . ?
C43 C38 S2 123.0(3) . . ?
C39B C38 S2 116.7(5) . . ?
C41B C42 C43 120.1(6) . . ?
C43 C42 C41 123.9(6) . . ?
C42 C43 C38 118.9(5) . . ?
C42 C43 C50 111.1(5) . . ?
C38 C43 C50 127.0(5) . . ?
C40 C39 C38 121.1(6) . . ?
C40 C39 C44 116.2(6) . . ?
C38 C39 C44 122.2(5) . . ?
C41 C40 C39 123.1(8) . . ?
C40 C41 C42 114.6(8) . . ?
C40 C41 C47 120.2(9) . . ?
C42 C41 C47 124.5(9) . . ?
C45 C44 C46 112.1(5) . . ?
C45 C44 C39 113.0(6) . . ?
C46 C44 C39 107.2(6) . . ?
C41 C47 C48 109.0(12) . . ?
C41 C47 C49 103.3(13) . . ?
C48 C47 C49 116.5(15) . . ?
C40B C39B C38 117.0(9) . . ?
C40B C39B C44B 115.2(10) . . ?
C38 C39B C44B 127.6(9) . . ?
C39B C40B C41B 122.9(11) . . ?
C42 C41B C40B 119.2(9) . . ?
C42 C41B C47B 117.9(9) . . ?
C40B C41B C47B 122.7(11) . . ?
C46B C44B C45B 105.7(16) . . ?
C46B C44B C39B 110.6(15) . . ?
C45B C44B C39B 113.7(13) . . ?
C48B C47B C41B 116.2(11) . . ?
C48B C47B C49B 103.5(11) . . ?
C41B C47B C49B 111.2(12) . . ?
C52 C50 C51 111.1(8) . . ?
C52 C50 C43 107.3(7) . . ?
C51 C50 C43 115.6(7) . . ?
C55 N6 C53 118.6(7) . . ?
C57B N6 C59B 121.7(7) . . ?
C57B N6 C53B 114.3(6) . . ?
C59B N6 C53B 116.0(6) . . ?
C55 N6 C57 117.0(6) . . ?
C53 N6 C57 111.7(7) . . ?
C55 N6 C59 99.2(6) . . ?
C53 N6 C59 104.6(7) . . ?
C57 N6 C59 102.4(6) . . ?
C57B N6 C55B 103.5(6) . . ?
C59B N6 C55B 95.8(6) . . ?
C53B N6 C55B 99.1(6) . . ?
N6 C53 C54 119.0(11) . . ?
N6 C55 C56 115.5(7) . . ?
C58 C57 N6 118.8(7) . . ?
C60 C59 N6 124.1(10) . . ?
N6 C53B C54B 119.8(8) . . ?
C56 C55B N6 114.3(8) . . ?
N6 C57B C58 121.7(7) . . ?
N6 C59B C60B 105.8(9) . . ?

_refine_diff_density_max         1.624
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.119



