# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_cm61das
_database_code_depnum_ccdc_archive 'CCDC 1049539'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014

_chemical_name_systematic        
; 
? 
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H51 Fe N8 O, C F3 O3 S, C4 H10 O'
_chemical_formula_sum            'C42 H61 F3 Fe N8 O5 S'
_chemical_formula_structural     ?
_chemical_formula_weight         902.89

_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_compound_source        ?

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'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   14.860(3)
_cell_length_b                   23.493(4)
_cell_length_c                   26.472(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9241(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    9505
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      23.92
_exptl_crystal_description       Column
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             3824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.958
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.196
_exptl_crystal_id                cm61das

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1, 1, 0) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    0.434
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7377
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_process_details   'SHELXTL/XPREP V2013/3 (Bruker, 2013)'

_exptl_special_details           
; 
One distinct cell was identified using APEX2(Bruker, 2013).  Four 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2013) then corrected for absorption by 
integration using SHELXTL/XPREP V2013/3 (Bruker, 2013) before using 
SAINT/SADABS v2012/1 (Bruker, 2012) to sort, merge, and scale 
the combined data. No decay correction was applied. 
;

_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  cm61das
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8512

_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.538
_diffrn_reflns_theta_max         25.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8512
_reflns_number_gt                6461
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 V2013.10-0 (Bruker, 2013)'

_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2013/3, SADABS V2012/1, TWINABS V2012/1 
(Bruker, 2012 & 2013) 
;
_computing_structure_solution    'SHELX-2013-4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELX-2013-4 (Sheldrick, 2013)'
_computing_molecular_graphics    
; 
SHELXTL v2013-4 (Bruker, 2013), CrystalMaker v2.7.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V2013-1 (Bruker, 2013)'

_refine_special_details          
; 
Structure was phased by direct methods (Sheldrick, 2008). 
Systematic conditions suggested the unambiguous space group. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F².  The 
final map had no other significant features.  A final analysis of 
variance between observed and calculated structure factors showed little 
dependence on amplitude and resolution. 
 
For the data crystal, mean I/σ(I) was less than 1 for reflections beyond 
1.01Å resolution.  Reflections between 1.01 and 0.83Å resolution were used 
for least-squares refinement to improve the data-to-variable ratio at the 
expense of agreement factors. 
 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²+4.9540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8512
_refine_ls_number_parameters     1074
_refine_ls_number_restraints     2300
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.001
_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
Fe1 Fe 0.68158(2) 1.04603(2) 0.28958(2) 0.04650(13) Uani 1 1 d D . . . .
N10 N 0.7602(7) 1.0045(5) 0.3429(5) 0.0447(19) Uani 0.61(4) 1 d D U P A 1
C11 C 0.8315(13) 0.9937(8) 0.3580(6) 0.054(2) Uani 0.61(4) 1 d . U P A 1
O12 O 0.9026(9) 0.9875(6) 0.3799(7) 0.085(3) Uani 0.61(4) 1 d . U P A 1
N10B N 0.7677(11) 0.9945(7) 0.3313(8) 0.049(3) Uani 0.39(4) 1 d D U P A 2
C11B C 0.8217(18) 0.9957(13) 0.3682(9) 0.050(3) Uani 0.39(4) 1 d . U P A 2
O12B O 0.8806(17) 0.9894(8) 0.3972(9) 0.082(4) Uani 0.39(4) 1 d . U P A 2
N1 N 0.60076(15) 1.09959(9) 0.23467(8) 0.0555(5) Uani 1 1 d D . . . .
N4 N 0.74460(13) 1.12633(8) 0.29277(7) 0.0463(5) Uani 1 1 d . . . . .
N7 N 0.89811(15) 1.15245(9) 0.39868(8) 0.0509(5) Uani 1 1 d D . . . .
H7 H 0.932(2) 1.1804(13) 0.3886(12) 0.076 Uiso 1 1 d . U . . .
C40 C 0.66388(19) 1.14092(12) 0.21297(10) 0.0586(7) Uani 1 1 d . . . . .
H40A H 0.6303 1.1743 0.2000 0.070 Uiso 1 1 calc R U . . .
H40B H 0.6966 1.1234 0.1844 0.070 Uiso 1 1 calc R U . . .
C41 C 0.72954(17) 1.15962(10) 0.25257(9) 0.0488(6) Uani 1 1 d . . . . .
C42 C 0.78398(18) 1.20860(10) 0.25400(10) 0.0540(6) Uani 1 1 d . . . . .
H42 H 0.7851 1.2384 0.2297 0.065 Uiso 1 1 calc R U . . .
C43 C 0.83521(17) 1.20517(11) 0.29711(9) 0.0507(6) Uani 1 1 d . . . . .
H43 H 0.8789 1.2319 0.3083 0.061 Uiso 1 1 calc R U . . .
C44 C 0.81020(15) 1.15424(10) 0.32149(9) 0.0447(5) Uani 1 1 d . . . . .
C45 C 0.83526(16) 1.13271(10) 0.36848(9) 0.0464(5) Uani 1 1 d . . . . .
H45 H 0.8034 1.1001 0.3799 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5252(10) 1.1242(4) 0.2639(6) 0.058(2) Uani 0.501(13) 1 d D U P A 1
H20A H 0.4736 1.1306 0.2409 0.070 Uiso 0.501(13) 1 calc R U P A 1
H20B H 0.5438 1.1617 0.2774 0.070 Uiso 0.501(13) 1 calc R U P A 1
C21 C 0.4953(7) 1.0871(6) 0.3069(5) 0.061(2) Uani 0.501(13) 1 d D U P A 1
N2 N 0.5503(14) 1.0431(17) 0.3205(19) 0.055(2) Uani 0.501(13) 1 d D U P A 1
C22 C 0.4122(5) 1.0858(4) 0.3319(4) 0.070(2) Uani 0.501(13) 1 d D U P A 1
H22 H 0.3635 1.1114 0.3271 0.084 Uiso 0.501(13) 1 calc R U P A 1
C23 C 0.4146(6) 1.0409(4) 0.3641(4) 0.074(2) Uani 0.501(13) 1 d D U P A 1
H23 H 0.3679 1.0290 0.3862 0.089 Uiso 0.501(13) 1 calc R U P A 1
C24 C 0.5003(6) 1.0153(5) 0.3584(5) 0.062(2) Uani 0.501(13) 1 d D U P A 1
C25 C 0.5265(9) 0.9674(6) 0.3839(6) 0.063(2) Uani 0.501(13) 1 d D U P A 1
H25 H 0.4832 0.9503 0.4055 0.076 Uiso 0.501(13) 1 calc R U P A 1
N5 N 0.6059(10) 0.9428(7) 0.3814(6) 0.0613(19) Uani 0.501(13) 1 d D U P A 1
H5 H 0.6479 0.9571 0.3617 0.074 Uiso 0.501(13) 1 calc R U P A 1
C50 C 0.6247(9) 0.8915(5) 0.4114(4) 0.0650(17) Uani 0.501(13) 1 d D U P A 1
H50 H 0.5671 0.8700 0.4154 0.078 Uiso 0.501(13) 1 calc R U P A 1
C51 C 0.6574(8) 0.9080(4) 0.4633(4) 0.080(2) Uani 0.501(13) 1 d D U P A 1
H51A H 0.6100 0.9297 0.4811 0.096 Uiso 0.501(13) 1 calc R U P A 1
H51B H 0.7112 0.9326 0.4602 0.096 Uiso 0.501(13) 1 calc R U P A 1
C52 C 0.6811(8) 0.8543(4) 0.4937(4) 0.092(2) Uani 0.501(13) 1 d D U P A 1
H52A H 0.7066 0.8655 0.5268 0.110 Uiso 0.501(13) 1 calc R U P A 1
H52B H 0.6259 0.8318 0.4999 0.110 Uiso 0.501(13) 1 calc R U P A 1
C53 C 0.7488(7) 0.8182(5) 0.4653(4) 0.081(2) Uani 0.501(13) 1 d D U P A 1
H53A H 0.8053 0.8400 0.4609 0.098 Uiso 0.501(13) 1 calc R U P A 1
H53B H 0.7626 0.7837 0.4853 0.098 Uiso 0.501(13) 1 calc R U P A 1
C54 C 0.7136(10) 0.8012(5) 0.4150(4) 0.078(2) Uani 0.501(13) 1 d D U P A 1
H54A H 0.6593 0.7774 0.4194 0.093 Uiso 0.501(13) 1 calc R U P A 1
H54B H 0.7595 0.7784 0.3971 0.093 Uiso 0.501(13) 1 calc R U P A 1
C55 C 0.6899(9) 0.8542(5) 0.3834(4) 0.071(2) Uani 0.501(13) 1 d D U P A 1
H55A H 0.7453 0.8759 0.3759 0.085 Uiso 0.501(13) 1 calc R U P A 1
H55B H 0.6629 0.8421 0.3509 0.085 Uiso 0.501(13) 1 calc R U P A 1
C20B C 0.5348(10) 1.1297(5) 0.2668(6) 0.062(3) Uani 0.499(13) 1 d D U P A 2
H20C H 0.4879 1.1484 0.2461 0.074 Uiso 0.499(13) 1 calc R U P A 2
H20D H 0.5648 1.1588 0.2881 0.074 Uiso 0.499(13) 1 calc R U P A 2
C21B C 0.4954(6) 1.0832(6) 0.2986(5) 0.0570(19) Uani 0.499(13) 1 d D U P A 2
N2B N 0.5512(14) 1.0451(18) 0.321(2) 0.055(2) Uani 0.499(13) 1 d D U P A 2
C22B C 0.4070(5) 1.0770(4) 0.3154(4) 0.0670(19) Uani 0.499(13) 1 d D U P A 2
H22B H 0.3566 1.0996 0.3060 0.080 Uiso 0.499(13) 1 calc R U P A 2
C23B C 0.4070(5) 1.0323(4) 0.3480(4) 0.0661(19) Uani 0.499(13) 1 d D U P A 2
H23B H 0.3564 1.0183 0.3661 0.079 Uiso 0.499(13) 1 calc R U P A 2
C24B C 0.4956(6) 1.0101(5) 0.3503(5) 0.060(2) Uani 0.499(13) 1 d D U P A 2
C25B C 0.5226(9) 0.9630(6) 0.3774(6) 0.062(2) Uani 0.499(13) 1 d D U P A 2
H25B H 0.4755 0.9418 0.3928 0.075 Uiso 0.499(13) 1 calc R U P A 2
N5B N 0.6041(10) 0.9432(7) 0.3850(6) 0.0611(19) Uani 0.499(13) 1 d D U P A 2
H5B H 0.6484 0.9640 0.3728 0.073 Uiso 0.499(13) 1 calc R U P A 2
C50B C 0.6308(10) 0.8908(5) 0.4113(4) 0.0676(17) Uani 0.499(13) 1 d D U P A 2
H50B H 0.5749 0.8722 0.4242 0.081 Uiso 0.499(13) 1 calc R U P A 2
C51B C 0.6907(8) 0.9033(4) 0.4561(4) 0.085(2) Uani 0.499(13) 1 d D U P A 2
H51C H 0.6582 0.9280 0.4803 0.102 Uiso 0.499(13) 1 calc R U P A 2
H51D H 0.7450 0.9240 0.4446 0.102 Uiso 0.499(13) 1 calc R U P A 2
C52B C 0.7189(10) 0.8474(4) 0.4827(4) 0.095(2) Uani 0.499(13) 1 d D U P A 2
H52C H 0.7610 0.8563 0.5106 0.113 Uiso 0.499(13) 1 calc R U P A 2
H52D H 0.6651 0.8290 0.4974 0.113 Uiso 0.499(13) 1 calc R U P A 2
C53B C 0.7637(7) 0.8069(4) 0.4460(5) 0.083(2) Uani 0.499(13) 1 d D U P A 2
H53C H 0.8218 0.8234 0.4350 0.099 Uiso 0.499(13) 1 calc R U P A 2
H53D H 0.7766 0.7706 0.4635 0.099 Uiso 0.499(13) 1 calc R U P A 2
C54B C 0.7073(9) 0.7953(4) 0.4010(4) 0.0709(19) Uani 0.499(13) 1 d D U P A 2
H54C H 0.6542 0.7727 0.4114 0.085 Uiso 0.499(13) 1 calc R U P A 2
H54D H 0.7423 0.7723 0.3766 0.085 Uiso 0.499(13) 1 calc R U P A 2
C55B C 0.6755(9) 0.8501(5) 0.3751(4) 0.0634(19) Uani 0.499(13) 1 d D U P A 2
H55C H 0.7278 0.8692 0.3593 0.076 Uiso 0.499(13) 1 calc R U P A 2
H55D H 0.6325 0.8402 0.3479 0.076 Uiso 0.499(13) 1 calc R U P A 2
C30 C 0.5687(5) 1.0614(4) 0.1934(3) 0.0570(17) Uani 0.694(4) 1 d D U P A 1
H30A H 0.5597 1.0837 0.1621 0.068 Uiso 0.694(4) 1 calc R U P A 1
H30B H 0.5104 1.0442 0.2030 0.068 Uiso 0.694(4) 1 calc R U P A 1
C31 C 0.6387(4) 1.0145(4) 0.1842(4) 0.0568(14) Uani 0.694(4) 1 d . U P A 1
N3 N 0.6938(6) 1.0005(6) 0.2212(4) 0.0573(16) Uani 0.694(4) 1 d D U P A 1
C32 C 0.6543(4) 0.9820(3) 0.1408(3) 0.0658(14) Uani 0.694(4) 1 d . U P A 1
H32 H 0.6237 0.9845 0.1094 0.079 Uiso 0.694(4) 1 calc R U P A 1
C33 C 0.7241(4) 0.9454(3) 0.1535(2) 0.0669(13) Uani 0.694(4) 1 d . U P A 1
H33 H 0.7507 0.9175 0.1322 0.080 Uiso 0.694(4) 1 calc R U P A 1
C34 C 0.7482(4) 0.9574(3) 0.2044(2) 0.0602(14) Uani 0.694(4) 1 d . U P A 1
C35 C 0.8127(4) 0.9340(2) 0.2358(3) 0.0621(13) Uani 0.694(4) 1 d . U P A 1
H35 H 0.8127 0.9482 0.2694 0.075 Uiso 0.694(4) 1 calc R U P A 1
N6 N 0.8726(3) 0.89600(16) 0.22666(17) 0.0709(10) Uani 0.694(4) 1 d . U P A 1
H6 H 0.8825 0.8850 0.1954 0.085 Uiso 0.694(4) 1 calc R U P A 1
C60 C 0.9255(5) 0.8705(4) 0.2689(3) 0.0699(15) Uani 0.694(4) 1 d . U P A 1
H60 H 0.9220 0.8961 0.2990 0.084 Uiso 0.694(4) 1 calc R U P A 1
C61 C 0.8846(3) 0.8142(2) 0.28187(19) 0.0653(11) Uani 0.694(4) 1 d . U P A 1
H61A H 0.8215 0.8200 0.2927 0.078 Uiso 0.694(4) 1 calc R U P A 1
H61B H 0.8841 0.7898 0.2514 0.078 Uiso 0.694(4) 1 calc R U P A 1
C62 C 0.9349(4) 0.7846(3) 0.3229(2) 0.0706(14) Uani 0.694(4) 1 d . U P A 1
H62A H 0.9079 0.7467 0.3289 0.085 Uiso 0.694(4) 1 calc R U P A 1
H62B H 0.9299 0.8069 0.3545 0.085 Uiso 0.694(4) 1 calc R U P A 1
C63 C 1.0348(3) 0.7776(2) 0.3088(2) 0.0784(13) Uani 0.694(4) 1 d . U P A 1
H63A H 1.0678 0.7605 0.3376 0.094 Uiso 0.694(4) 1 calc R U P A 1
H63B H 1.0403 0.7516 0.2796 0.094 Uiso 0.694(4) 1 calc R U P A 1
C64 C 1.0760(4) 0.8344(2) 0.2958(3) 0.0723(14) Uani 0.694(4) 1 d . U P A 1
H64A H 1.1394 0.8288 0.2855 0.087 Uiso 0.694(4) 1 calc R U P A 1
H64B H 1.0757 0.8591 0.3261 0.087 Uiso 0.694(4) 1 calc R U P A 1
C65 C 1.0244(4) 0.8644(2) 0.2527(2) 0.0702(12) Uani 0.694(4) 1 d . U P A 1
H65A H 1.0507 0.9023 0.2461 0.084 Uiso 0.694(4) 1 calc R U P A 1
H65B H 1.0284 0.8416 0.2213 0.084 Uiso 0.694(4) 1 calc R U P A 1
C30B C 0.5469(12) 1.0587(8) 0.2041(7) 0.058(3) Uani 0.306(4) 1 d D U P A 2
H30C H 0.5001 1.0401 0.2250 0.070 Uiso 0.306(4) 1 calc R U P A 2
H30D H 0.5177 1.0780 0.1752 0.070 Uiso 0.306(4) 1 calc R U P A 2
C31B C 0.6128(11) 1.0175(10) 0.1868(9) 0.056(2) Uani 0.306(4) 1 d . U P A 2
N3B N 0.6774(17) 0.9982(14) 0.2221(8) 0.055(2) Uani 0.306(4) 1 d D U P A 2
C32B C 0.6177(9) 0.9880(7) 0.1408(7) 0.067(3) Uani 0.306(4) 1 d . U P A 2
H32B H 0.5792 0.9933 0.1126 0.080 Uiso 0.306(4) 1 calc R U P A 2
C33B C 0.6865(10) 0.9508(7) 0.1436(5) 0.066(2) Uani 0.306(4) 1 d . U P A 2
H33B H 0.7055 0.9258 0.1176 0.079 Uiso 0.306(4) 1 calc R U P A 2
C34B C 0.7252(11) 0.9555(8) 0.1919(7) 0.060(2) Uani 0.306(4) 1 d . U P A 2
C35B C 0.7939(8) 0.9206(5) 0.2078(5) 0.065(2) Uani 0.306(4) 1 d . U P A 2
H35B H 0.8159 0.8943 0.1834 0.078 Uiso 0.306(4) 1 calc R U P A 2
N6B N 0.8319(9) 0.9187(5) 0.2510(5) 0.071(2) Uani 0.306(4) 1 d . U P A 2
H6B H 0.8163 0.9410 0.2762 0.086 Uiso 0.306(4) 1 calc R U P A 2
C60B C 0.9118(14) 0.8717(11) 0.2553(7) 0.074(2) Uani 0.306(4) 1 d . U P A 2
H60B H 0.9134 0.8466 0.2248 0.089 Uiso 0.306(4) 1 calc R U P A 2
C61B C 0.8832(8) 0.8400(5) 0.3005(5) 0.071(2) Uani 0.306(4) 1 d . U P A 2
H61C H 0.8270 0.8187 0.2937 0.085 Uiso 0.306(4) 1 calc R U P A 2
H61D H 0.8725 0.8663 0.3291 0.085 Uiso 0.306(4) 1 calc R U P A 2
C62B C 0.9647(10) 0.7967(7) 0.3135(7) 0.079(2) Uani 0.306(4) 1 d . U P A 2
H62C H 0.9516 0.7773 0.3459 0.094 Uiso 0.306(4) 1 calc R U P A 2
H62D H 0.9682 0.7673 0.2868 0.094 Uiso 0.306(4) 1 calc R U P A 2
C63B C 1.0471(9) 0.8241(6) 0.3171(5) 0.077(2) Uani 0.306(4) 1 d . U P A 2
H63C H 1.0942 0.7955 0.3242 0.092 Uiso 0.306(4) 1 calc R U P A 2
H63D H 1.0451 0.8508 0.3460 0.092 Uiso 0.306(4) 1 calc R U P A 2
C64B C 1.0724(10) 0.8562(6) 0.2711(6) 0.079(2) Uani 0.306(4) 1 d . U P A 2
H64C H 1.0773 0.8301 0.2418 0.095 Uiso 0.306(4) 1 calc R U P A 2
H64D H 1.1312 0.8752 0.2759 0.095 Uiso 0.306(4) 1 calc R U P A 2
C65B C 0.9955(7) 0.9022(5) 0.2614(5) 0.077(2) Uani 0.306(4) 1 d . U P A 2
H65C H 0.9915 0.9287 0.2904 0.093 Uiso 0.306(4) 1 calc R U P A 2
H65D H 1.0091 0.9246 0.2306 0.093 Uiso 0.306(4) 1 calc R U P A 2
C70 C 0.9101(7) 1.1309(5) 0.4510(2) 0.0441(17) Uani 0.66(2) 1 d D U P B 1
H70 H 0.8666 1.0991 0.4563 0.053 Uiso 0.66(2) 1 calc R U P B 1
C71 C 0.8926(8) 1.1759(4) 0.4916(4) 0.0552(17) Uani 0.66(2) 1 d . U P B 1
H71A H 0.9317 1.2093 0.4854 0.066 Uiso 0.66(2) 1 calc R U P B 1
H71B H 0.8293 1.1887 0.4895 0.066 Uiso 0.66(2) 1 calc R U P B 1
C72 C 0.9108(6) 1.1531(4) 0.5439(3) 0.0632(16) Uani 0.66(2) 1 d . U P B 1
H72A H 0.9023 1.1842 0.5687 0.076 Uiso 0.66(2) 1 calc R U P B 1
H72B H 0.8663 1.1230 0.5516 0.076 Uiso 0.66(2) 1 calc R U P B 1
C73 C 1.0004(9) 1.1300(5) 0.5496(4) 0.0648(19) Uani 0.66(2) 1 d . U P B 1
H73A H 1.0061 1.1129 0.5837 0.078 Uiso 0.66(2) 1 calc R U P B 1
H73B H 1.0448 1.1612 0.5470 0.078 Uiso 0.66(2) 1 calc R U P B 1
C74 C 1.0216(8) 1.0846(5) 0.5096(4) 0.064(2) Uani 0.66(2) 1 d . U P B 1
H74A H 1.0852 1.0727 0.5130 0.077 Uiso 0.66(2) 1 calc R U P B 1
H74B H 0.9833 1.0508 0.5155 0.077 Uiso 0.66(2) 1 calc R U P B 1
C75 C 1.0056(8) 1.1067(5) 0.4559(5) 0.0578(19) Uani 0.66(2) 1 d . U P B 1
H75A H 1.0138 1.0753 0.4314 0.069 Uiso 0.66(2) 1 calc R U P B 1
H75B H 1.0501 1.1368 0.4479 0.069 Uiso 0.66(2) 1 calc R U P B 1
C70B C 0.9276(16) 1.1244(11) 0.4461(5) 0.049(3) Uani 0.34(2) 1 d D U P B 2
H70B H 0.8982 1.0861 0.4477 0.059 Uiso 0.34(2) 1 calc R U P B 2
C71B C 0.8863(16) 1.1607(8) 0.4855(8) 0.056(2) Uani 0.34(2) 1 d . U P B 2
H71C H 0.8208 1.1644 0.4796 0.068 Uiso 0.34(2) 1 calc R U P B 2
H71D H 0.9135 1.1992 0.4850 0.068 Uiso 0.34(2) 1 calc R U P B 2
C72B C 0.9047(11) 1.1306(9) 0.5380(6) 0.067(2) Uani 0.34(2) 1 d . U P B 2
H72C H 0.8722 1.0939 0.5397 0.081 Uiso 0.34(2) 1 calc R U P B 2
H72D H 0.8838 1.1551 0.5661 0.081 Uiso 0.34(2) 1 calc R U P B 2
C73B C 1.0136(16) 1.1201(10) 0.5422(9) 0.064(3) Uani 0.34(2) 1 d . U P B 2
H73C H 1.0449 1.1572 0.5425 0.077 Uiso 0.34(2) 1 calc R U P B 2
H73D H 1.0272 1.1004 0.5744 0.077 Uiso 0.34(2) 1 calc R U P B 2
C74B C 1.0458(13) 1.0871(11) 0.5017(9) 0.059(3) Uani 0.34(2) 1 d . U P B 2
H74C H 1.0172 1.0490 0.5026 0.070 Uiso 0.34(2) 1 calc R U P B 2
H74D H 1.1116 1.0819 0.5051 0.070 Uiso 0.34(2) 1 calc R U P B 2
C75B C 1.0250(15) 1.1160(10) 0.4505(10) 0.051(3) Uani 0.34(2) 1 d . U P B 2
H75C H 1.0562 1.1531 0.4485 0.062 Uiso 0.34(2) 1 calc R U P B 2
H75D H 1.0468 1.0918 0.4225 0.062 Uiso 0.34(2) 1 calc R U P B 2
S1 S 0.57024(17) 0.21619(13) 0.61224(11) 0.0488(7) Uani 0.631(3) 1 d D U P C 1
O1 O 0.5360(3) 0.22051(19) 0.5581(2) 0.0902(13) Uani 0.631(3) 1 d D U P C 1
O2 O 0.5758(7) 0.1587(2) 0.6281(4) 0.070(2) Uani 0.631(3) 1 d D U P C 1
O3 O 0.5312(2) 0.25564(15) 0.6438(2) 0.0667(11) Uani 0.631(3) 1 d D U P C 1
C1 C 0.6844(3) 0.2394(3) 0.6018(2) 0.0636(13) Uani 0.631(3) 1 d D U P C 1
F1 F 0.7310(4) 0.2325(3) 0.64628(19) 0.0940(16) Uani 0.631(3) 1 d D U P C 1
F2 F 0.7270(3) 0.2113(3) 0.56667(19) 0.0953(16) Uani 0.631(3) 1 d D U P C 1
F3 F 0.6879(7) 0.2941(3) 0.5897(3) 0.100(3) Uani 0.631(3) 1 d D U P C 1
S1B S 0.5825(4) 0.2146(3) 0.62862(19) 0.0507(12) Uani 0.292(3) 1 d D U P D 2
O1B O 0.5135(5) 0.2376(4) 0.5893(4) 0.070(2) Uani 0.292(3) 1 d D U P D 2
O2B O 0.5879(15) 0.1544(4) 0.6243(8) 0.066(4) Uani 0.292(3) 1 d D U P D 2
O3B O 0.5690(6) 0.2402(3) 0.6740(3) 0.069(2) Uani 0.292(3) 1 d D U P D 2
C1B C 0.6847(6) 0.2394(6) 0.6003(4) 0.072(3) Uani 0.292(3) 1 d D U P D 2
F1B F 0.7491(7) 0.2171(5) 0.6324(4) 0.084(3) Uani 0.292(3) 1 d D U P D 2
F2B F 0.6963(8) 0.2193(6) 0.5548(4) 0.096(3) Uani 0.292(3) 1 d D U P D 2
F3B F 0.6934(12) 0.2951(5) 0.6004(6) 0.067(3) Uani 0.292(3) 1 d D U P D 2
S1C S 0.5770(9) 0.2201(6) 0.5936(5) 0.061(3) Uani 0.077(2) 1 d D U P E 3
O1C O 0.598(2) 0.2397(11) 0.5396(6) 0.090(6) Uani 0.077(2) 1 d D U P E 3
O2C O 0.5739(17) 0.1601(7) 0.5995(9) 0.059(5) Uani 0.077(2) 1 d D U P E 3
O3C O 0.5173(14) 0.2527(11) 0.6201(11) 0.056(5) Uani 0.077(2) 1 d D U P E 3
C1C C 0.6873(10) 0.2359(8) 0.6195(7) 0.072(3) Uani 0.077(2) 1 d D U P E 3
F1C F 0.6674(16) 0.2227(9) 0.6691(6) 0.079(4) Uani 0.077(2) 1 d D U P E 3
F2C F 0.7473(13) 0.2050(12) 0.5966(11) 0.090(4) Uani 0.077(2) 1 d D U P E 3
F3C F 0.7089(18) 0.2900(9) 0.6165(11) 0.077(5) Uani 0.077(2) 1 d D U P E 3
O80 O 0.6558(4) 0.1232(3) 0.4494(2) 0.1172(16) Uani 0.619(6) 1 d . U P F 1
C80 C 0.5360(8) 0.1909(4) 0.4370(4) 0.160(3) Uani 0.619(6) 1 d . U P F 1
H80A H 0.4974 0.2069 0.4104 0.240 Uiso 0.619(6) 1 calc R U P F 1
H80B H 0.4985 0.1725 0.4626 0.240 Uiso 0.619(6) 1 calc R U P F 1
H80C H 0.5711 0.2216 0.4526 0.240 Uiso 0.619(6) 1 calc R U P F 1
C81 C 0.5944(7) 0.1508(4) 0.4158(4) 0.122(2) Uani 0.619(6) 1 d . U P F 1
H81A H 0.6299 0.1700 0.3891 0.147 Uiso 0.619(6) 1 calc R U P F 1
H81B H 0.5576 0.1211 0.3991 0.147 Uiso 0.619(6) 1 calc R U P F 1
C82 C 0.6086(7) 0.0851(4) 0.4800(4) 0.126(2) Uani 0.619(6) 1 d . U P F 1
H82A H 0.5774 0.0563 0.4591 0.152 Uiso 0.619(6) 1 calc R U P F 1
H82B H 0.5633 0.1056 0.5005 0.152 Uiso 0.619(6) 1 calc R U P F 1
C83 C 0.6777(6) 0.0568(4) 0.5140(3) 0.105(2) Uani 0.619(6) 1 d . U P F 1
H83A H 0.6475 0.0295 0.5363 0.158 Uiso 0.619(6) 1 calc R U P F 1
H83B H 0.7221 0.0368 0.4932 0.158 Uiso 0.619(6) 1 calc R U P F 1
H83C H 0.7081 0.0858 0.5344 0.158 Uiso 0.619(6) 1 calc R U P F 1
O80B O 0.6666(8) 0.0932(5) 0.4625(4) 0.130(2) Uani 0.381(6) 1 d . U P F 2
C80B C 0.6104(14) 0.1755(8) 0.4218(7) 0.146(5) Uani 0.381(6) 1 d . U P F 2
H80D H 0.5615 0.2014 0.4123 0.219 Uiso 0.381(6) 1 calc R U P F 2
H80E H 0.6553 0.1963 0.4417 0.219 Uiso 0.381(6) 1 calc R U P F 2
H80F H 0.6386 0.1602 0.3913 0.219 Uiso 0.381(6) 1 calc R U P F 2
C81B C 0.5732(9) 0.1276(6) 0.4528(6) 0.117(2) Uani 0.381(6) 1 d . U P F 2
H81C H 0.5290 0.1046 0.4337 0.140 Uiso 0.381(6) 1 calc R U P F 2
H81D H 0.5458 0.1412 0.4847 0.140 Uiso 0.381(6) 1 calc R U P F 2
C82B C 0.6403(13) 0.0598(8) 0.4971(7) 0.132(3) Uani 0.381(6) 1 d . U P F 2
H82C H 0.5972 0.0313 0.4840 0.158 Uiso 0.381(6) 1 calc R U P F 2
H82D H 0.6125 0.0809 0.5254 0.158 Uiso 0.381(6) 1 calc R U P F 2
C83B C 0.7300(12) 0.0320(7) 0.5129(6) 0.150(5) Uani 0.381(6) 1 d . U P F 2
H83D H 0.7189 0.0046 0.5401 0.226 Uiso 0.381(6) 1 calc R U P F 2
H83E H 0.7565 0.0123 0.4839 0.226 Uiso 0.381(6) 1 calc R U P F 2
H83F H 0.7716 0.0614 0.5249 0.226 Uiso 0.381(6) 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
Fe1 N10 2.077(5) . ?
Fe1 N10B 2.079(7) . ?
Fe1 N4 2.108(2) . ?
Fe1 N2B 2.110(4) . ?
Fe1 N3 2.110(4) . ?
Fe1 N3B 2.112(8) . ?
Fe1 N2 2.117(4) . ?
Fe1 N1 2.267(2) . ?
N10 C11 1.16(2) . ?
C11 O12 1.214(18) . ?
N10B C11B 1.27(3) . ?
C11B O12B 1.17(3) . ?
N1 C40 1.467(4) . ?
N1 C20B 1.478(7) . ?
N1 C20 1.481(6) . ?
N1 C30B 1.489(8) . ?
N1 C30 1.491(5) . ?
N4 C41 1.339(3) . ?
N4 C44 1.399(3) . ?
N7 C45 1.314(3) . ?
N7 C70B 1.484(8) . ?
N7 C70 1.484(5) . ?
N7 H7 0.87(3) . ?
C40 C41 1.498(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.407(4) . ?
C42 C43 1.374(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.409(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(3) . ?
C45 H45 0.9500 . ?
C20 C21 1.501(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N2 1.367(9) . ?
C21 C22 1.400(7) . ?
N2 C24 1.408(10) . ?
C22 C23 1.356(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.416(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(6) . ?
C25 N5 1.315(7) . ?
C25 H25 0.9500 . ?
N5 C50 1.471(7) . ?
N5 H5 0.8800 . ?
C50 C55 1.503(7) . ?
C50 C51 1.507(7) . ?
C50 H50 1.0000 . ?
C51 C52 1.537(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.514(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.484(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.541(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C20B C21B 1.497(8) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B N2B 1.361(10) . ?
C21B C22B 1.396(7) . ?
N2B C24B 1.398(10) . ?
C22B C23B 1.360(7) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.417(7) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.377(6) . ?
C25B N5B 1.313(7) . ?
C25B H25B 0.9500 . ?
N5B C50B 1.469(6) . ?
N5B H5B 0.8800 . ?
C50B C55B 1.509(7) . ?
C50B C51B 1.512(8) . ?
C50B H50B 1.0000 . ?
C51B C52B 1.547(8) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B C53B 1.513(9) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B C54B 1.483(8) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B C55B 1.533(7) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C30 C31 1.535(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N3 1.318(14) . ?
C31 C32 1.397(10) . ?
N3 C34 1.371(12) . ?
C32 C33 1.389(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.421(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(8) . ?
C35 N6 1.282(7) . ?
C35 H35 0.9500 . ?
N6 C60 1.494(8) . ?
N6 H6 0.8800 . ?
C60 C61 1.494(10) . ?
C60 C65 1.537(10) . ?
C60 H60 1.0000 . ?
C61 C62 1.490(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.540(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.509(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.545(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C30B C31B 1.45(3) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.40(3) . ?
C31B N3B 1.41(3) . ?
N3B C34B 1.47(3) . ?
C32B C33B 1.345(18) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.41(2) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.376(19) . ?
C35B N6B 1.275(16) . ?
C35B H35B 0.9500 . ?
N6B C60B 1.62(3) . ?
N6B H6B 0.8800 . ?
C60B C65B 1.44(2) . ?
C60B C61B 1.47(2) . ?
C60B H60B 1.0000 . ?
C61B C62B 1.62(2) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C63B 1.39(2) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B C64B 1.481(18) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B C65B 1.594(18) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C70 C71 1.530(11) . ?
C70 C75 1.535(13) . ?
C70 H70 1.0000 . ?
C71 C72 1.507(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.446(14) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.537(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.532(14) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C70B C75B 1.46(3) . ?
C70B C71B 1.48(2) . ?
C70B H70B 1.0000 . ?
C71B C72B 1.58(2) . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C72B C73B 1.64(3) . ?
C72B H72C 0.9900 . ?
C72B H72D 0.9900 . ?
C73B C74B 1.41(3) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C74B C75B 1.55(3) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
S1 O3 1.376(4) . ?
S1 O2 1.417(5) . ?
S1 O1 1.523(5) . ?
S1 C1 1.803(4) . ?
C1 F2 1.304(5) . ?
C1 F3 1.326(5) . ?
C1 F1 1.375(5) . ?
S1B O3B 1.359(6) . ?
S1B O2B 1.421(7) . ?
S1B O1B 1.558(7) . ?
S1B C1B 1.792(7) . ?
C1B F2B 1.304(8) . ?
C1B F3B 1.316(8) . ?
C1B F1B 1.383(8) . ?
S1C O3C 1.365(9) . ?
S1C O2C 1.420(9) . ?
S1C O1C 1.533(10) . ?
S1C C1C 1.814(9) . ?
C1C F2C 1.300(9) . ?
C1C F3C 1.315(9) . ?
C1C F1C 1.382(10) . ?
O80 C82 1.396(12) . ?
O80 C81 1.430(11) . ?
C80 C81 1.399(13) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.518(12) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
O80B C82B 1.267(19) . ?
O80B C81B 1.626(19) . ?
C80B C81B 1.50(2) . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C82B C83B 1.54(2) . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
C83B H83D 0.9800 . ?
C83B H83E 0.9800 . ?
C83B H83F 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
N10 Fe1 N4 98.3(3) . . ?
N10B Fe1 N4 103.1(6) . . ?
N10B Fe1 N2B 110.4(8) . . ?
N4 Fe1 N2B 113.7(14) . . ?
N10 Fe1 N3 107.3(6) . . ?
N4 Fe1 N3 116.7(4) . . ?
N10B Fe1 N3B 99.0(11) . . ?
N4 Fe1 N3B 121.6(9) . . ?
N2B Fe1 N3B 108(2) . . ?
N10 Fe1 N2 103.9(9) . . ?
N4 Fe1 N2 115.0(14) . . ?
N3 Fe1 N2 113.3(19) . . ?
N10 Fe1 N1 174.3(4) . . ?
N10B Fe1 N1 171.8(7) . . ?
N4 Fe1 N1 76.36(7) . . ?
N2B Fe1 N1 76.9(7) . . ?
N3 Fe1 N1 77.1(4) . . ?
N3B Fe1 N1 74.8(10) . . ?
N2 Fe1 N1 77.2(7) . . ?
C11 N10 Fe1 148.2(15) . . ?
N10 C11 O12 170(2) . . ?
C11B N10B Fe1 142(2) . . ?
O12B C11B N10B 167(3) . . ?
C40 N1 C20B 109.4(5) . . ?
C40 N1 C20 115.5(5) . . ?
C40 N1 C30B 123.9(8) . . ?
C20B N1 C30B 105.4(11) . . ?
C40 N1 C30 108.4(4) . . ?
C20 N1 C30 112.0(8) . . ?
C40 N1 Fe1 106.24(14) . . ?
C20B N1 Fe1 104.4(6) . . ?
C20 N1 Fe1 106.5(6) . . ?
C30B N1 Fe1 105.9(9) . . ?
C30 N1 Fe1 107.8(4) . . ?
C41 N4 C44 105.93(19) . . ?
C41 N4 Fe1 114.62(16) . . ?
C44 N4 Fe1 138.64(15) . . ?
C45 N7 C70B 124.6(12) . . ?
C45 N7 C70 122.2(5) . . ?
C45 N7 H7 119(2) . . ?
C70B N7 H7 115(2) . . ?
C70 N7 H7 119(2) . . ?
N1 C40 C41 109.7(2) . . ?
N1 C40 H40A 109.7 . . ?
C41 C40 H40A 109.7 . . ?
N1 C40 H40B 109.7 . . ?
C41 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
N4 C41 C42 111.1(2) . . ?
N4 C41 C40 119.6(2) . . ?
C42 C41 C40 129.3(2) . . ?
C43 C42 C41 107.0(2) . . ?
C43 C42 H42 126.5 . . ?
C41 C42 H42 126.5 . . ?
C42 C43 C44 106.5(2) . . ?
C42 C43 H43 126.8 . . ?
C44 C43 H43 126.8 . . ?
C45 C44 N4 120.1(2) . . ?
C45 C44 C43 130.3(2) . . ?
N4 C44 C43 109.4(2) . . ?
N7 C45 C44 127.2(2) . . ?
N7 C45 H45 116.4 . . ?
C44 C45 H45 116.4 . . ?
N1 C20 C21 113.2(6) . . ?
N1 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
N1 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
N2 C21 C22 112.7(5) . . ?
N2 C21 C20 117.5(9) . . ?
C22 C21 C20 129.2(7) . . ?
C21 N2 C24 102.9(8) . . ?
C21 N2 Fe1 115.1(6) . . ?
C24 N2 Fe1 141.0(9) . . ?
C23 C22 C21 107.0(6) . . ?
C23 C22 H22 126.5 . . ?
C21 C22 H22 126.5 . . ?
C22 C23 C24 106.6(6) . . ?
C22 C23 H23 126.7 . . ?
C24 C23 H23 126.7 . . ?
C25 C24 N2 125.6(8) . . ?
C25 C24 C23 123.5(7) . . ?
N2 C24 C23 110.7(5) . . ?
N5 C25 C24 126.3(9) . . ?
N5 C25 H25 116.9 . . ?
C24 C25 H25 116.9 . . ?
C25 N5 C50 120.2(10) . . ?
C25 N5 H5 119.9 . . ?
C50 N5 H5 119.9 . . ?
N5 C50 C55 109.5(8) . . ?
N5 C50 C51 110.0(8) . . ?
C55 C50 C51 113.0(7) . . ?
N5 C50 H50 108.0 . . ?
C55 C50 H50 108.0 . . ?
C51 C50 H50 108.0 . . ?
C50 C51 C52 109.9(6) . . ?
C50 C51 H51A 109.7 . . ?
C52 C51 H51A 109.7 . . ?
C50 C51 H51B 109.7 . . ?
C52 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C53 C52 C51 110.6(6) . . ?
C53 C52 H52A 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C54 C53 C52 111.2(7) . . ?
C54 C53 H53A 109.4 . . ?
C52 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 C55 110.6(7) . . ?
C53 C54 H54A 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C50 C55 C54 110.5(7) . . ?
C50 C55 H55A 109.6 . . ?
C54 C55 H55A 109.6 . . ?
C50 C55 H55B 109.6 . . ?
C54 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
N1 C20B C21B 103.5(7) . . ?
N1 C20B H20C 111.1 . . ?
C21B C20B H20C 111.1 . . ?
N1 C20B H20D 111.1 . . ?
C21B C20B H20D 111.1 . . ?
H20C C20B H20D 109.0 . . ?
N2B C21B C22B 111.4(6) . . ?
N2B C21B C20B 119.3(10) . . ?
C22B C21B C20B 128.6(7) . . ?
C21B N2B C24B 105.7(10) . . ?
C21B N2B Fe1 112.2(7) . . ?
C24B N2B Fe1 140.2(11) . . ?
C23B C22B C21B 106.4(5) . . ?
C23B C22B H22B 126.8 . . ?
C21B C22B H22B 126.8 . . ?
C22B C23B C24B 108.2(6) . . ?
C22B C23B H23B 125.9 . . ?
C24B C23B H23B 125.9 . . ?
C25B C24B N2B 125.9(7) . . ?
C25B C24B C23B 126.1(7) . . ?
N2B C24B C23B 108.0(5) . . ?
N5B C25B C24B 129.3(9) . . ?
N5B C25B H25B 115.4 . . ?
C24B C25B H25B 115.4 . . ?
C25B N5B C50B 128.2(10) . . ?
C25B N5B H5B 115.9 . . ?
C50B N5B H5B 115.9 . . ?
N5B C50B C55B 110.4(8) . . ?
N5B C50B C51B 111.6(8) . . ?
C55B C50B C51B 111.3(8) . . ?
N5B C50B H50B 107.8 . . ?
C55B C50B H50B 107.8 . . ?
C51B C50B H50B 107.8 . . ?
C50B C51B C52B 110.6(6) . . ?
C50B C51B H51C 109.5 . . ?
C52B C51B H51C 109.5 . . ?
C50B C51B H51D 109.5 . . ?
C52B C51B H51D 109.5 . . ?
H51C C51B H51D 108.1 . . ?
C53B C52B C51B 111.2(7) . . ?
C53B C52B H52C 109.4 . . ?
C51B C52B H52C 109.4 . . ?
C53B C52B H52D 109.4 . . ?
C51B C52B H52D 109.4 . . ?
H52C C52B H52D 108.0 . . ?
C54B C53B C52B 112.4(7) . . ?
C54B C53B H53C 109.1 . . ?
C52B C53B H53C 109.1 . . ?
C54B C53B H53D 109.1 . . ?
C52B C53B H53D 109.1 . . ?
H53C C53B H53D 107.8 . . ?
C53B C54B C55B 112.4(7) . . ?
C53B C54B H54C 109.1 . . ?
C55B C54B H54C 109.1 . . ?
C53B C54B H54D 109.1 . . ?
C55B C54B H54D 109.1 . . ?
H54C C54B H54D 107.9 . . ?
C50B C55B C54B 112.5(6) . . ?
C50B C55B H55C 109.1 . . ?
C54B C55B H55C 109.1 . . ?
C50B C55B H55D 109.1 . . ?
C54B C55B H55D 109.1 . . ?
H55C C55B H55D 107.8 . . ?
N1 C30 C31 109.4(6) . . ?
N1 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
N1 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
N3 C31 C32 111.8(6) . . ?
N3 C31 C30 118.8(7) . . ?
C32 C31 C30 129.4(7) . . ?
C31 N3 C34 108.0(5) . . ?
C31 N3 Fe1 117.3(7) . . ?
C34 N3 Fe1 134.8(8) . . ?
C33 C32 C31 105.3(5) . . ?
C33 C32 H32 127.4 . . ?
C31 C32 H32 127.4 . . ?
C32 C33 C34 107.2(6) . . ?
C32 C33 H33 126.4 . . ?
C34 C33 H33 126.4 . . ?
N3 C34 C35 120.5(7) . . ?
N3 C34 C33 107.8(6) . . ?
C35 C34 C33 131.7(7) . . ?
N6 C35 C34 130.1(7) . . ?
N6 C35 H35 115.0 . . ?
C34 C35 H35 115.0 . . ?
C35 N6 C60 120.2(6) . . ?
C35 N6 H6 119.9 . . ?
C60 N6 H6 119.9 . . ?
N6 C60 C61 108.2(5) . . ?
N6 C60 C65 109.3(6) . . ?
C61 C60 C65 111.7(6) . . ?
N6 C60 H60 109.2 . . ?
C61 C60 H60 109.2 . . ?
C65 C60 H60 109.2 . . ?
C62 C61 C60 112.1(4) . . ?
C62 C61 H61A 109.2 . . ?
C60 C61 H61A 109.2 . . ?
C62 C61 H61B 109.2 . . ?
C60 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C61 C62 C63 110.9(5) . . ?
C61 C62 H62A 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.0 . . ?
C64 C63 C62 110.6(5) . . ?
C64 C63 H63A 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C63 C64 C65 111.7(4) . . ?
C63 C64 H64A 109.3 . . ?
C65 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
C65 C64 H64B 109.3 . . ?
H64A C64 H64B 107.9 . . ?
C60 C65 C64 108.1(4) . . ?
C60 C65 H65A 110.1 . . ?
C64 C65 H65A 110.1 . . ?
C60 C65 H65B 110.1 . . ?
C64 C65 H65B 110.1 . . ?
H65A C65 H65B 108.4 . . ?
C31B C30B N1 103.9(13) . . ?
C31B C30B H30C 111.0 . . ?
N1 C30B H30C 111.0 . . ?
C31B C30B H30D 111.0 . . ?
N1 C30B H30D 111.0 . . ?
H30C C30B H30D 109.0 . . ?
C32B C31B N3B 112.3(15) . . ?
C32B C31B C30B 129.7(15) . . ?
N3B C31B C30B 117.6(17) . . ?
C31B N3B C34B 100.9(13) . . ?
C31B N3B Fe1 114.1(17) . . ?
C34B N3B Fe1 144.1(18) . . ?
C33B C32B C31B 108.2(14) . . ?
C33B C32B H32B 125.9 . . ?
C31B C32B H32B 125.9 . . ?
C32B C33B C34B 108.1(15) . . ?
C32B C33B H33B 126.0 . . ?
C34B C33B H33B 126.0 . . ?
C35B C34B C33B 122.3(17) . . ?
C35B C34B N3B 127.0(18) . . ?
C33B C34B N3B 110.5(15) . . ?
N6B C35B C34B 128.5(14) . . ?
N6B C35B H35B 115.7 . . ?
C34B C35B H35B 115.7 . . ?
C35B N6B C60B 114.2(14) . . ?
C35B N6B H6B 122.9 . . ?
C60B N6B H6B 122.9 . . ?
C65B C60B C61B 114.1(14) . . ?
C65B C60B N6B 107.5(17) . . ?
C61B C60B N6B 101.0(14) . . ?
C65B C60B H60B 111.3 . . ?
C61B C60B H60B 111.3 . . ?
N6B C60B H60B 111.3 . . ?
C60B C61B C62B 105.9(13) . . ?
C60B C61B H61C 110.5 . . ?
C62B C61B H61C 110.5 . . ?
C60B C61B H61D 110.5 . . ?
C62B C61B H61D 110.5 . . ?
H61C C61B H61D 108.7 . . ?
C63B C62B C61B 112.5(12) . . ?
C63B C62B H62C 109.1 . . ?
C61B C62B H62C 109.1 . . ?
C63B C62B H62D 109.1 . . ?
C61B C62B H62D 109.1 . . ?
H62C C62B H62D 107.8 . . ?
C62B C63B C64B 113.8(13) . . ?
C62B C63B H63C 108.8 . . ?
C64B C63B H63C 108.8 . . ?
C62B C63B H63D 108.8 . . ?
C64B C63B H63D 108.8 . . ?
H63C C63B H63D 107.7 . . ?
C63B C64B C65B 107.1(11) . . ?
C63B C64B H64C 110.3 . . ?
C65B C64B H64C 110.3 . . ?
C63B C64B H64D 110.3 . . ?
C65B C64B H64D 110.3 . . ?
H64C C64B H64D 108.5 . . ?
C60B C65B C64B 107.4(13) . . ?
C60B C65B H65C 110.2 . . ?
C64B C65B H65C 110.2 . . ?
C60B C65B H65D 110.2 . . ?
C64B C65B H65D 110.2 . . ?
H65C C65B H65D 108.5 . . ?
N7 C70 C71 113.6(7) . . ?
N7 C70 C75 108.4(6) . . ?
C71 C70 C75 110.7(10) . . ?
N7 C70 H70 108.0 . . ?
C71 C70 H70 108.0 . . ?
C75 C70 H70 108.0 . . ?
C72 C71 C70 111.7(6) . . ?
C72 C71 H71A 109.3 . . ?
C70 C71 H71A 109.3 . . ?
C72 C71 H71B 109.3 . . ?
C70 C71 H71B 109.3 . . ?
H71A C71 H71B 107.9 . . ?
C73 C72 C71 113.3(7) . . ?
C73 C72 H72A 108.9 . . ?
C71 C72 H72A 108.9 . . ?
C73 C72 H72B 108.9 . . ?
C71 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
C72 C73 C74 112.2(8) . . ?
C72 C73 H73A 109.2 . . ?
C74 C73 H73A 109.2 . . ?
C72 C73 H73B 109.2 . . ?
C74 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
C75 C74 C73 111.9(9) . . ?
C75 C74 H74A 109.2 . . ?
C73 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C73 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
C74 C75 C70 110.3(7) . . ?
C74 C75 H75A 109.6 . . ?
C70 C75 H75A 109.6 . . ?
C74 C75 H75B 109.6 . . ?
C70 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
C75B C70B C71B 115(2) . . ?
C75B C70B N7 114.8(15) . . ?
C71B C70B N7 102.5(14) . . ?
C75B C70B H70B 107.9 . . ?
C71B C70B H70B 107.9 . . ?
N7 C70B H70B 107.9 . . ?
C70B C71B C72B 106.8(13) . . ?
C70B C71B H71C 110.4 . . ?
C72B C71B H71C 110.4 . . ?
C70B C71B H71D 110.4 . . ?
C72B C71B H71D 110.4 . . ?
H71C C71B H71D 108.6 . . ?
C71B C72B C73B 107.4(14) . . ?
C71B C72B H72C 110.2 . . ?
C73B C72B H72C 110.2 . . ?
C71B C72B H72D 110.2 . . ?
C73B C72B H72D 110.2 . . ?
H72C C72B H72D 108.5 . . ?
C74B C73B C72B 111.5(16) . . ?
C74B C73B H73C 109.3 . . ?
C72B C73B H73C 109.3 . . ?
C74B C73B H73D 109.3 . . ?
C72B C73B H73D 109.3 . . ?
H73C C73B H73D 108.0 . . ?
C73B C74B C75B 111.0(19) . . ?
C73B C74B H74C 109.4 . . ?
C75B C74B H74C 109.4 . . ?
C73B C74B H74D 109.4 . . ?
C75B C74B H74D 109.4 . . ?
H74C C74B H74D 108.0 . . ?
C70B C75B C74B 109.1(13) . . ?
C70B C75B H75C 109.9 . . ?
C74B C75B H75C 109.9 . . ?
C70B C75B H75D 109.9 . . ?
C74B C75B H75D 109.9 . . ?
H75C C75B H75D 108.3 . . ?
O3 S1 O2 119.2(5) . . ?
O3 S1 O1 112.6(3) . . ?
O2 S1 O1 111.1(5) . . ?
O3 S1 C1 106.6(3) . . ?
O2 S1 C1 106.2(4) . . ?
O1 S1 C1 98.6(3) . . ?
F2 C1 F3 107.3(5) . . ?
F2 C1 F1 107.9(5) . . ?
F3 C1 F1 107.5(5) . . ?
F2 C1 S1 114.4(4) . . ?
F3 C1 S1 111.5(5) . . ?
F1 C1 S1 107.9(4) . . ?
O3B S1B O2B 121.3(9) . . ?
O3B S1B O1B 109.9(7) . . ?
O2B S1B O1B 109.2(9) . . ?
O3B S1B C1B 110.6(6) . . ?
O2B S1B C1B 103.9(8) . . ?
O1B S1B C1B 99.5(5) . . ?
F2B C1B F3B 110.4(10) . . ?
F2B C1B F1B 109.9(9) . . ?
F3B C1B F1B 107.9(10) . . ?
F2B C1B S1B 112.4(8) . . ?
F3B C1B S1B 113.9(9) . . ?
F1B C1B S1B 101.9(7) . . ?
O3C S1C O2C 118.6(12) . . ?
O3C S1C O1C 116.2(12) . . ?
O2C S1C O1C 114.0(11) . . ?
O3C S1C C1C 106.2(11) . . ?
O2C S1C C1C 101.0(9) . . ?
O1C S1C C1C 96.4(9) . . ?
F2C C1C F3C 110.2(13) . . ?
F2C C1C F1C 117.7(14) . . ?
F3C C1C F1C 109.0(13) . . ?
F2C C1C S1C 109.2(11) . . ?
F3C C1C S1C 113.3(12) . . ?
F1C C1C S1C 96.9(9) . . ?
C82 O80 C81 109.3(7) . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C80 C81 O80 116.9(8) . . ?
C80 C81 H81A 108.1 . . ?
O80 C81 H81A 108.1 . . ?
C80 C81 H81B 108.1 . . ?
O80 C81 H81B 108.1 . . ?
H81A C81 H81B 107.3 . . ?
O80 C82 C83 106.5(8) . . ?
O80 C82 H82A 110.4 . . ?
C83 C82 H82A 110.4 . . ?
O80 C82 H82B 110.4 . . ?
C83 C82 H82B 110.4 . . ?
H82A C82 H82B 108.6 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82B O80B C81B 99.1(13) . . ?
C81B C80B H80D 109.5 . . ?
C81B C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C81B C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C80B C81B O80B 98.4(12) . . ?
C80B C81B H81C 112.1 . . ?
O80B C81B H81C 112.1 . . ?
C80B C81B H81D 112.1 . . ?
O80B C81B H81D 112.1 . . ?
H81C C81B H81D 109.7 . . ?
O80B C82B C83B 101.1(15) . . ?
O80B C82B H82C 111.5 . . ?
C83B C82B H82C 111.5 . . ?
O80B C82B H82D 111.5 . . ?
C83B C82B H82D 111.5 . . ?
H82C C82B H82D 109.4 . . ?
C82B C83B H83D 109.5 . . ?
C82B C83B H83E 109.5 . . ?
H83D C83B H83E 109.5 . . ?
C82B C83B H83F 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N10B_b C11B_b O12B_b -145(12) . . . . ?
C20B N1 C40 C41 75.4(8) . . . . ?
C20 N1 C40 C41 81.1(9) . . . . ?
C30B N1 C40 C41 -159.4(11) . . . . ?
C30 N1 C40 C41 -152.2(4) . . . . ?
Fe1 N1 C40 C41 -36.7(2) . . . . ?
C44 N4 C41 C42 0.3(3) . . . . ?
Fe1 N4 C41 C42 -171.31(17) . . . . ?
C44 N4 C41 C40 178.2(2) . . . . ?
Fe1 N4 C41 C40 6.6(3) . . . . ?
N1 C40 C41 N4 22.5(3) . . . . ?
N1 C40 C41 C42 -160.1(2) . . . . ?
N4 C41 C42 C43 0.2(3) . . . . ?
C40 C41 C42 C43 -177.4(3) . . . . ?
C41 C42 C43 C44 -0.6(3) . . . . ?
C41 N4 C44 C45 174.4(2) . . . . ?
Fe1 N4 C44 C45 -17.1(4) . . . . ?
C41 N4 C44 C43 -0.7(3) . . . . ?
Fe1 N4 C44 C43 167.75(19) . . . . ?
C42 C43 C44 C45 -173.7(3) . . . . ?
C42 C43 C44 N4 0.8(3) . . . . ?
C70B N7 C45 C44 -173.9(11) . . . . ?
C70 N7 C45 C44 171.2(5) . . . . ?
N4 C44 C45 N7 176.7(2) . . . . ?
C43 C44 C45 N7 -9.3(4) . . . . ?
C40 N1 C20 C21 -147.6(11) . . . . ?
C20B N1 C20 C21 -106(8) . . . . ?
C30B N1 C20 C21 79.1(17) . . . . ?
C30 N1 C20 C21 87.6(15) . . . . ?
Fe1 N1 C20 C21 -30.0(16) . . . . ?
N1 C20 C21 N2 13(4) . . . . ?
N1 C20 C21 C22 -157.2(13) . . . . ?
C22 C21 N2 C24 -4(5) . . . . ?
C20 C21 N2 C24 -176(2) . . . . ?
C22 C21 N2 Fe1 -175(2) . . . . ?
C20 C21 N2 Fe1 13(6) . . . . ?
N2 C21 C22 C23 2(4) . . . . ?
C20 C21 C22 C23 173.3(17) . . . . ?
C21 C22 C23 C24 0.2(12) . . . . ?
C21 N2 C24 C25 179(2) . . . . ?
Fe1 N2 C24 C25 -14(9) . . . . ?
C21 N2 C24 C23 4(5) . . . . ?
Fe1 N2 C24 C23 171(5) . . . . ?
C22 C23 C24 C25 -178.0(13) . . . . ?
C22 C23 C24 N2 -3(3) . . . . ?
N2 C24 C25 N5 8(4) . . . . ?
C23 C24 C25 N5 -177.7(19) . . . . ?
C24 C25 N5 C50 179.6(14) . . . . ?
C25 N5 C50 C55 148.1(19) . . . . ?
C25 N5 C50 C51 -87(2) . . . . ?
N5 C50 C51 C52 -177.4(8) . . . . ?
C55 C50 C51 C52 -54.6(12) . . . . ?
C50 C51 C52 C53 55.3(10) . . . . ?
C51 C52 C53 C54 -58.4(10) . . . . ?
C52 C53 C54 C55 58.1(12) . . . . ?
N5 C50 C55 C54 177.7(10) . . . . ?
C51 C50 C55 C54 54.6(13) . . . . ?
C53 C54 C55 C50 -55.6(12) . . . . ?
C40 N1 C20B C21B -162.6(10) . . . . ?
C20 N1 C20B C21B 57(6) . . . . ?
C30B N1 C20B C21B 62.1(16) . . . . ?
C30 N1 C20B C21B 71.5(14) . . . . ?
Fe1 N1 C20B C21B -49.2(13) . . . . ?
N1 C20B C21B N2B 47(4) . . . . ?
N1 C20B C21B C22B -143.7(12) . . . . ?
C22B C21B N2B C24B 5(5) . . . . ?
C20B C21B N2B C24B 176(2) . . . . ?
C22B C21B N2B Fe1 172(2) . . . . ?
C20B C21B N2B Fe1 -16(5) . . . . ?
N2B C21B C22B C23B -2(4) . . . . ?
C20B C21B C22B C23B -172.5(16) . . . . ?
C21B C22B C23B C24B -1.3(11) . . . . ?
C21B N2B C24B C25B 176(2) . . . . ?
Fe1 N2B C24B C25B 14(9) . . . . ?
C21B N2B C24B C23B -6(5) . . . . ?
Fe1 N2B C24B C23B -167(5) . . . . ?
C22B C23B C24B C25B -176.9(13) . . . . ?
C22B C23B C24B N2B 4(3) . . . . ?
N2B C24B C25B N5B 5(5) . . . . ?
C23B C24B C25B N5B -173.0(19) . . . . ?
C24B C25B N5B C50B -175.7(13) . . . . ?
C25B N5B C50B C55B 116(2) . . . . ?
C25B N5B C50B C51B -120(2) . . . . ?
N5B C50B C51B C52B -179.2(9) . . . . ?
C55B C50B C51B C52B -55.4(12) . . . . ?
C50B C51B C52B C53B 55.7(11) . . . . ?
C51B C52B C53B C54B -54.5(11) . . . . ?
C52B C53B C54B C55B 52.4(11) . . . . ?
N5B C50B C55B C54B 178.2(10) . . . . ?
C51B C50B C55B C54B 53.7(13) . . . . ?
C53B C54B C55B C50B -52.1(12) . . . . ?
C40 N1 C30 C31 82.0(6) . . . . ?
C20B N1 C30 C31 -151.5(6) . . . . ?
C20 N1 C30 C31 -149.4(6) . . . . ?
C30B N1 C30 C31 -119(5) . . . . ?
Fe1 N1 C30 C31 -32.5(6) . . . . ?
N1 C30 C31 N3 24.3(11) . . . . ?
N1 C30 C31 C32 -156.1(8) . . . . ?
C32 C31 N3 C34 -0.8(12) . . . . ?
C30 C31 N3 C34 178.8(8) . . . . ?
C32 C31 N3 Fe1 179.1(7) . . . . ?
C30 C31 N3 Fe1 -1.2(12) . . . . ?
N3 C31 C32 C33 0.6(10) . . . . ?
C30 C31 C32 C33 -179.0(7) . . . . ?
C31 C32 C33 C34 -0.2(7) . . . . ?
C31 N3 C34 C35 -179.6(8) . . . . ?
Fe1 N3 C34 C35 0.5(16) . . . . ?
C31 N3 C34 C33 0.7(11) . . . . ?
Fe1 N3 C34 C33 -179.3(10) . . . . ?
C32 C33 C34 N3 -0.3(9) . . . . ?
C32 C33 C34 C35 180.0(7) . . . . ?
N3 C34 C35 N6 -175.9(8) . . . . ?
C33 C34 C35 N6 3.8(12) . . . . ?
C34 C35 N6 C60 -170.0(7) . . . . ?
C35 N6 C60 C61 99.3(7) . . . . ?
C35 N6 C60 C65 -138.8(6) . . . . ?
N6 C60 C61 C62 178.3(5) . . . . ?
C65 C60 C61 C62 57.9(7) . . . . ?
C60 C61 C62 C63 -55.8(7) . . . . ?
C61 C62 C63 C64 55.0(7) . . . . ?
C62 C63 C64 C65 -56.5(7) . . . . ?
N6 C60 C65 C64 -176.5(5) . . . . ?
C61 C60 C65 C64 -56.7(6) . . . . ?
C63 C64 C65 C60 56.8(7) . . . . ?
C40 N1 C30B C31B 72.1(17) . . . . ?
C20B N1 C30B C31B -161.0(13) . . . . ?
C20 N1 C30B C31B -160.3(14) . . . . ?
C30 N1 C30B C31B 48(4) . . . . ?
Fe1 N1 C30B C31B -50.8(15) . . . . ?
N1 C30B C31B C32B -144.6(19) . . . . ?
N1 C30B C31B N3B 43(2) . . . . ?
C32B C31B N3B C34B 3(2) . . . . ?
C30B C31B N3B C34B 176.1(18) . . . . ?
C32B C31B N3B Fe1 174.5(15) . . . . ?
C30B C31B N3B Fe1 -12(3) . . . . ?
N3B C31B C32B C33B -2(2) . . . . ?
C30B C31B C32B C33B -175(2) . . . . ?
C31B C32B C33B C34B 1.1(18) . . . . ?
C32B C33B C34B C35B 175.9(15) . . . . ?
C32B C33B C34B N3B 1(2) . . . . ?
C31B N3B C34B C35B -177.0(17) . . . . ?
Fe1 N3B C34B C35B 16(5) . . . . ?
C31B N3B C34B C33B -2(2) . . . . ?
Fe1 N3B C34B C33B -169(3) . . . . ?
C33B C34B C35B N6B -176.6(15) . . . . ?
N3B C34B C35B N6B -2(3) . . . . ?
C34B C35B N6B C60B -179.4(15) . . . . ?
C35B N6B C60B C65B 113.1(14) . . . . ?
C35B N6B C60B C61B -127.0(14) . . . . ?
C65B C60B C61B C62B -58(2) . . . . ?
N6B C60B C61B C62B -172.7(12) . . . . ?
C60B C61B C62B C63B 52.6(19) . . . . ?
C61B C62B C63B C64B -57.1(19) . . . . ?
C62B C63B C64B C65B 59.2(17) . . . . ?
C61B C60B C65B C64B 63(2) . . . . ?
N6B C60B C65B C64B 174.5(12) . . . . ?
C63B C64B C65B C60B -59.2(16) . . . . ?
C45 N7 C70 C71 -115.8(9) . . . . ?
C70B N7 C70 C71 139(8) . . . . ?
C45 N7 C70 C75 120.7(8) . . . . ?
C70B N7 C70 C75 16(7) . . . . ?
N7 C70 C71 C72 -176.7(7) . . . . ?
C75 C70 C71 C72 -54.4(11) . . . . ?
C70 C71 C72 C73 55.2(10) . . . . ?
C71 C72 C73 C74 -54.1(10) . . . . ?
C72 C73 C74 C75 53.7(11) . . . . ?
C73 C74 C75 C70 -53.3(11) . . . . ?
N7 C70 C75 C74 179.3(8) . . . . ?
C71 C70 C75 C74 54.0(11) . . . . ?
C45 N7 C70B C75B 128.5(19) . . . . ?
C70 N7 C70B C75B -148(9) . . . . ?
C45 N7 C70B C71B -105.5(18) . . . . ?
C70 N7 C70B C71B -22(6) . . . . ?
C75B C70B C71B C72B -60(2) . . . . ?
N7 C70B C71B C72B 173.9(14) . . . . ?
C70B C71B C72B C73B 54.2(19) . . . . ?
C71B C72B C73B C74B -58(2) . . . . ?
C72B C73B C74B C75B 58(2) . . . . ?
C71B C70B C75B C74B 60(2) . . . . ?
N7 C70B C75B C74B 179.4(18) . . . . ?
C73B C74B C75B C70B -58(2) . . . . ?
O3 S1 C1 F2 -170.2(5) . . . . ?
O2 S1 C1 F2 61.7(7) . . . . ?
O1 S1 C1 F2 -53.4(5) . . . . ?
O3 S1 C1 F3 -48.2(6) . . . . ?
O2 S1 C1 F3 -176.2(6) . . . . ?
O1 S1 C1 F3 68.7(5) . . . . ?
O3 S1 C1 F1 69.7(5) . . . . ?
O2 S1 C1 F1 -58.3(6) . . . . ?
O1 S1 C1 F1 -173.4(4) . . . . ?
O3B S1B C1B F2B -174.7(9) . . . . ?
O2B S1B C1B F2B 53.5(13) . . . . ?
O1B S1B C1B F2B -59.1(10) . . . . ?
O3B S1B C1B F3B -48.2(11) . . . . ?
O2B S1B C1B F3B -180.0(12) . . . . ?
O1B S1B C1B F3B 67.4(10) . . . . ?
O3B S1B C1B F1B 67.7(9) . . . . ?
O2B S1B C1B F1B -64.1(12) . . . . ?
O1B S1B C1B F1B -176.7(8) . . . . ?
O3C S1C C1C F2C 178.4(18) . . . . ?
O2C S1C C1C F2C 54.1(17) . . . . ?
O1C S1C C1C F2C -62.0(17) . . . . ?
O3C S1C C1C F3C -58.4(18) . . . . ?
O2C S1C C1C F3C 177.3(16) . . . . ?
O1C S1C C1C F3C 61.3(17) . . . . ?
O3C S1C C1C F1C 55.8(16) . . . . ?
O2C S1C C1C F1C -68.5(15) . . . . ?
O1C S1C C1C F1C 175.5(15) . . . . ?
C82 O80 C81 C80 71.8(12) . . . . ?
C81 O80 C82 C83 179.1(7) . . . . ?
C82B O80B C81B C80B 166.7(14) . . . . ?
C81B O80B C82B C83B -172.3(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 N10 0.88 2.07 2.90(2) 157.1 .
N5B H5B N10B 0.88 2.21 3.06(3) 164.5 .
N6B H6B N10B 0.88 2.06 2.93(3) 174.2 .
N7 H7 O3 0.87(3) 2.28(3) 3.136(5) 172(3) 4_566
N7 H7 O1B 0.87(3) 2.35(3) 3.116(9) 147(3) 4_566
N7 H7 O3C 0.87(3) 2.04(4) 2.89(2) 168(3) 4_566

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.042

_shelxl_version_number           2014-3


_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pbca '

# start Validation Reply Form
_vrf_PLAT088_cm61das             
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.94 Note  
RESPONSE: Due to a large amount of disorder, data to parameter 
ratio is less than ideal. 
However data to parameter ratio is 8 which is enough data to 
reliably model this structure. 
;
# end Validation Reply Form

_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cm79bas
_database_code_depnum_ccdc_archive 'CCDC 1049540'

_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2015-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
? 
;
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C37 H51 Co F3 N7 O3 S, C F3 O3 S, C4 H8 O'
_chemical_formula_structural     ?
_chemical_formula_sum            'C42 H59 Co F6 N7 O7 S2'
_chemical_formula_weight         1011.01
_chemical_absolute_configuration ?
_chemical_compound_source        ?
_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'
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'
F F 0.0171 0.0103 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.718(2)
_cell_length_b                   16.199(3)
_cell_length_c                   27.605(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4792.8(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1308
_cell_measurement_temperature    176(2)
_cell_measurement_theta_max      23.35
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.9310
_exptl_absorpt_correction_T_min  0.8869
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2013/3 (Bruker, 2013)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2116
_exptl_crystal_id                cm79b
_exptl_crystal_preparation       
;
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0, -1, 5) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.188
_exptl_special_details           
;
One distinct cell was identified using APEX2 (Bruker, 2013). 
Three frame series were integrated and filtered for 
statistical outliers using SAINT (Bruker, 2013) then corrected for 
absorption by integration using SHELXTL/XPREP V2013/3 (Bruker, 2013) 
before using SADABS v2012/1 (Bruker, 2012) to sort, 
merge, and scale the combined data.  Combined unit cell parameters were determin 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            10200
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.950
_diffrn_reflns_theta_min         1.458
_diffrn_ambient_temperature      176(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  cm79b
_diffrn_source                   ?
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                8543
_reflns_number_total             10200
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2013.10-0 (Bruker, 2013)'
_computing_data_reduction        
;
SAINT V8.34A, XPREP v2013/3, SADABS V2012/1, TWINABS V2012/1 
(Bruker, 2012 & 2013) 
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 3282 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.029(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         10200
_refine_ls_number_restraints     617
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+0.1124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0881
_refine_special_details          
;
Structure was phased by direct methods (Sheldrick, 2008). 
Systematic conditions suggested the unambiguous space group. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F².  The 
final difference map had no other significant features.  A final analysis 
of variance between observed and calculated structure factors showed little 
dependence on amplitude and resolution. 
 
For the data crystal, mean I/σ(I) was less than 1 for reflections beyond 
0.87 Å resolution.  Reflections between 1 and 0.78Å resolution were used 
for least-squares refinement to improve the data-to-variable ratio at the 
expense of agreement factors. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5(0.049) H6(0.048) H7(0.049) H20A(0.037) H20B(0.037) H30A(0.037)
 H30B(0.037) H40A(0.035) H40B(0.035) H22A(0.043) H23A(0.043) H25A(0.036)
 H32A(0.047) H33A(0.043) H35A(0.034) H42A(0.047) H43A(0.043) H45A(0.033)
 H51A(0.037) H52A(0.047) H52B(0.047) H53A(0.055) H53B(0.055) H54A(0.058)
 H54B(0.058) H55A(0.056) H55B(0.056) H56A(0.052) H56B(0.052) H61A(0.04)
 H62A(0.045) H62B(0.045) H63A(0.056) H63B(0.056) H64A(0.061) H64B(0.061)
 H65A(0.057) H65B(0.057) H66A(0.048) H66B(0.048) H71(0.038) H72A(0.049)
 H72B(0.049) H73A(0.062) H73B(0.062) H74A(0.061) H74B(0.061) H75A(0.061)
 H75B(0.061) H76A(0.049) H76B(0.049) H71B(0.041) H72C(0.048) H72D(0.048)
 H73C(0.057) H73D(0.057) H74C(0.062) H74D(0.062) H75C(0.056) H75D(0.056)
 H76C(0.05) H76D(0.05) H81A(0.068) H81B(0.068) H82A(0.079) H82B(0.079)
 H83A(0.08) H83B(0.08) H84A(0.079) H84B(0.079) H81C(0.074) H81D(0.074)
 H82C(0.079) H82D(0.079) H83C(0.091) H83D(0.091) H84C(0.086) H84D(0.086)
 Fixed X: H20A(-0.4517) H20B(-0.5332) H30A(-0.4266) H30B(-0.508) H40A(-0.453)
 H40B(-0.526) H22A(-0.4686) H23A(-0.2649) H25A(-0.0053) H32A(-0.3906) H33A(-
 0.178) H35A(-0.0073) H42A(-0.4448) H43A(-0.2371) H45A(0.0045) H51A(0.1806)
 H52A(0.1412) H52B(0.1597) H53A(0.3681) H53B(0.3508) H54A(0.3329) H54B(0.4593)
 H55A(0.346) H55B(0.3666) H56A(0.1387) H56B(0.159) H61A(0.147) H62A(0.1611)
 H62B(0.0713) H63A(0.2446) H63B(0.2545) H64A(0.4504) H64B(0.4011) H65A(0.4715)
 H65B(0.3826) H66A(0.2882) H66B(0.2979) H71(0.1959) H72A(0.1582) H72B(0.2017)
 H73A(0.3736) H73B(0.3945) H74A(0.4478) H74B(0.3136) H75A(0.3573) H75B(0.3159)
 H76A(0.1201) H76B(0.1419) H71B(0.1973) H72C(0.1756) H72D(0.151) H73C(0.3608)
 H73D(0.3814) H74C(0.4659) H74D(0.3426) H75C(0.3705) H75D(0.3439) H76C(0.1393)
 H76D(0.1606) H81A(0.7302) H81B(0.7467) H82A(0.6577) H82B(0.6942) H83A(0.8668)
 H83B(0.8178) H84A(0.9238) H84B(1.0202) H81C(0.7835) H81D(0.7508) H82C(0.6566)
 H82D(0.6626) H83C(0.7893) H83D(0.8188) H84C(1.0051) H84D(0.9327)
 Fixed Y: H20A(0.3123) H20B(0.3298) H30A(0.523) H30B(0.447) H40A(0.4233)
 H40B(0.4874) H22A(0.173) H23A(0.113) H25A(0.2608) H32A(0.4713) H33A(0.4271)
 H35A(0.3426) H42A(0.6239) H43A(0.6957) H45A(0.5598) H51A(0.1915) H52A(0.075)
 H52B(0.1724) H53A(0.1637) H53B(0.1005) H54A(-0.0106) H54B(0.038) H55A(0.0056)
 H55B(0.103) H56A(0.0169) H56B(0.0806) H61A(0.2599) H62A(0.237) H62B(0.1862)
 H63A(0.125) H63B(0.1085) H64A(0.153) H64B(0.2157) H65A(0.2923) H65B(0.2413)
 H66A(0.3696) H66B(0.3552) H71(0.6316) H72A(0.7905) H72B(0.709) H73A(0.7989)
 H73B(0.7103) H74A(0.8126) H74B(0.8549) H75A(0.6958) H75B(0.7763) H76A(0.7768)
 H76B(0.6876) H71B(0.6332) H72C(0.7485) H72D(0.8076) H73C(0.8221) H73D(0.7243)
 H74C(0.7783) H74D(0.8305) H75C(0.6571) H75D(0.7214) H76C(0.7421) H76D(0.6444)
 H81A(0.2272) H81B(0.1903) H82A(0.0781) H82B(0.1033) H83A(0.0323) H83B(-0.0051)
 H84A(0.0932) H84B(0.0812) H81C(0.2145) H81D(0.2368) H82C(0.1169) H82D(0.1051)
 H83C(0.0021) H83D(0.0366) H84C(0.0633) H84D(0.0932)
 Fixed Z: H20A(0.8254) H20B(0.8731) H30A(0.8225) H30B(0.8027) H40A(0.932)
 H40B(0.8978) H22A(0.9116) H23A(0.9375) H25A(0.905) H32A(0.7087) H33A(0.6806)
 H35A(0.7919) H42A(0.953) H43A(0.9537) H45A(0.8945) H51A(0.9173) H52A(0.9944)
 H52B(1.0016) H53A(0.9734) H53B(1.0175) H54A(0.9641) H54B(0.952) H55A(0.8801)
 H55B(0.8856) H56A(0.9064) H56B(0.8626) H61A(0.7685) H62A(0.6657) H62B(0.7012)
 H63A(0.7395) H63B(0.6824) H64A(0.7145) H64B(0.6739) H65A(0.7407) H65B(0.7764)
 H66A(0.761) H66B(0.7036) H71(0.9095) H72A(0.9528) H72B(0.9808) H73A(0.9654)
 H73B(0.941) H74A(0.8852) H74B(0.891) H75A(0.8495) H75B(0.8198) H76A(0.858)
 H76B(0.8345) H71B(0.9285) H72C(0.9803) H72D(0.9347) H73C(0.9574) H73D(0.9554)
 H74C(0.886) H74D(0.875) H75C(0.8652) H75D(0.8225) H76C(0.8493) H76D(0.8444)
 H81A(0.7602) H81B(0.8141) H82A(0.783) H82B(0.7284) H83A(0.732) H83B(0.7826)
 H84A(0.8275) H84B(0.7829) H81C(0.7444) H81D(0.7998) H82C(0.811) H82D(0.7531)
 H83C(0.7696) H83D(0.823) H84C(0.7825) H84D(0.734)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.19229(4) 0.40884(3) 0.86780(2) 0.02223(11) Uani 1 1 d . . . . .
N1 N -0.3998(3) 0.41684(18) 0.86106(9) 0.0265(6) Uani 1 1 d . . . . .
N2 N -0.2403(3) 0.29371(18) 0.89116(9) 0.0263(7) Uani 1 1 d . . . . .
N3 N -0.2150(3) 0.41494(18) 0.79537(8) 0.0259(6) Uani 1 1 d . . . . .
N4 N -0.2297(3) 0.51681(17) 0.90353(9) 0.0249(7) Uani 1 1 d . . . . .
N5 N 0.0047(3) 0.14814(19) 0.92803(11) 0.0325(7) Uani 1 1 d . . . . .
H5 H -0.041(4) 0.104(3) 0.9352(14) 0.049 Uiso 1 1 d . U . . .
N6 N 0.0551(3) 0.34220(19) 0.72696(11) 0.0317(7) Uani 1 1 d . . . . .
H6 H 0.042(4) 0.360(3) 0.6978(15) 0.048 Uiso 1 1 d . U . . .
N7 N 0.0189(3) 0.67178(19) 0.91994(11) 0.0326(7) Uani 1 1 d D . . . .
H7 H -0.027(4) 0.711(3) 0.9337(14) 0.049 Uiso 1 1 d . U . . .
C20 C -0.4478(4) 0.3315(2) 0.85943(12) 0.0311(8) Uani 1 1 d . . . . .
H20A H -0.4517 0.3123 0.8254 0.037 Uiso 1 1 calc R U . . .
H20B H -0.5332 0.3298 0.8731 0.037 Uiso 1 1 calc R U . . .
C30 C -0.4254(4) 0.4630(2) 0.81577(11) 0.0305(8) Uani 1 1 d . . . . .
H30A H -0.4266 0.5230 0.8225 0.037 Uiso 1 1 calc R U . . .
H30B H -0.5080 0.4470 0.8027 0.037 Uiso 1 1 calc R U . . .
C40 C -0.4438(4) 0.4619(2) 0.90436(11) 0.0293(8) Uani 1 1 d . . . . .
H40A H -0.4530 0.4233 0.9320 0.035 Uiso 1 1 calc R U . . .
H40B H -0.5260 0.4874 0.8978 0.035 Uiso 1 1 calc R U . . .
C21 C -0.3631(4) 0.2758(2) 0.88829(11) 0.0283(8) Uani 1 1 d . . . . .
C22 C -0.3888(4) 0.1981(2) 0.90851(13) 0.0357(9) Uani 1 1 d . . . . .
H22A H -0.4686 0.1730 0.9116 0.043 Uiso 1 1 calc R U . . .
C23 C -0.2774(4) 0.1655(2) 0.92295(13) 0.0356(9) Uani 1 1 d . . . . .
H23A H -0.2649 0.1130 0.9375 0.043 Uiso 1 1 calc R U . . .
C24 C -0.1850(4) 0.2238(2) 0.91225(10) 0.0269(8) Uani 1 1 d . . . . .
C25 C -0.0545(4) 0.2147(2) 0.91432(11) 0.0298(9) Uani 1 1 d . . . . .
H25A H -0.0053 0.2608 0.9050 0.036 Uiso 1 1 calc R U . . .
C31 C -0.3250(4) 0.4434(2) 0.77945(11) 0.0297(8) Uani 1 1 d . . . . .
C32 C -0.3240(4) 0.4522(2) 0.72846(12) 0.0388(9) Uani 1 1 d . . . . .
H32A H -0.3906 0.4713 0.7087 0.047 Uiso 1 1 calc R U . . .
C33 C -0.2073(4) 0.4277(2) 0.71304(11) 0.0356(9) Uani 1 1 d . . . . .
H33A H -0.1780 0.4271 0.6806 0.043 Uiso 1 1 calc R U . . .
C34 C -0.1394(3) 0.4037(2) 0.75458(10) 0.0281(7) Uani 1 1 d . . . . .
C35 C -0.0264(4) 0.3606(2) 0.75999(11) 0.0286(8) Uani 1 1 d . . . . .
H35A H -0.0073 0.3426 0.7919 0.034 Uiso 1 1 calc R U . . .
C41 C -0.3500(4) 0.5275(2) 0.91647(11) 0.0276(8) Uani 1 1 d . . . . .
C42 C -0.3686(4) 0.6035(2) 0.94007(13) 0.0393(9) Uani 1 1 d . . . . .
H42A H -0.4448 0.6239 0.9530 0.047 Uiso 1 1 calc R U . . .
C43 C -0.2543(4) 0.6427(2) 0.94066(13) 0.0362(9) Uani 1 1 d . . . . .
H43A H -0.2371 0.6957 0.9537 0.043 Uiso 1 1 calc R U . . .
C44 C -0.1682(3) 0.5895(2) 0.91832(10) 0.0272(7) Uani 1 1 d . . . . .
C45 C -0.0414(4) 0.6032(2) 0.90935(11) 0.0279(8) Uani 1 1 d . . . . .
H45A H 0.0045 0.5598 0.8945 0.033 Uiso 1 1 calc R U . . .
C51 C 0.1418(4) 0.1392(2) 0.92937(12) 0.0310(8) Uani 1 1 d . . . . .
H51A H 0.1806 0.1915 0.9173 0.037 Uiso 1 1 calc R U . . .
C52 C 0.1836(4) 0.1245(3) 0.98134(11) 0.0391(9) Uani 1 1 d . . . . .
H52A H 0.1412 0.0750 0.9944 0.047 Uiso 1 1 calc R U . . .
H52B H 0.1597 0.1724 1.0016 0.047 Uiso 1 1 calc R U . . .
C53 C 0.3259(4) 0.1123(3) 0.98369(13) 0.0461(11) Uani 1 1 d . . . . .
H53A H 0.3681 0.1637 0.9734 0.055 Uiso 1 1 calc R U . . .
H53B H 0.3508 0.1005 1.0175 0.055 Uiso 1 1 calc R U . . .
C54 C 0.3672(4) 0.0420(3) 0.95150(15) 0.0480(11) Uani 1 1 d . . . . .
H54A H 0.3329 -0.0106 0.9641 0.058 Uiso 1 1 calc R U . . .
H54B H 0.4593 0.0380 0.9520 0.058 Uiso 1 1 calc R U . . .
C55 C 0.3232(4) 0.0546(3) 0.89962(14) 0.0470(11) Uani 1 1 d . . . . .
H55A H 0.3460 0.0056 0.8801 0.056 Uiso 1 1 calc R U . . .
H55B H 0.3666 0.1030 0.8856 0.056 Uiso 1 1 calc R U . . .
C56 C 0.1825(4) 0.0681(2) 0.89655(13) 0.0431(10) Uani 1 1 d . . . . .
H56A H 0.1387 0.0169 0.9064 0.052 Uiso 1 1 calc R U . . .
H56B H 0.1590 0.0806 0.8626 0.052 Uiso 1 1 calc R U . . .
C61 C 0.1590(4) 0.2845(2) 0.73561(12) 0.0332(9) Uani 1 1 d . . . . .
H61A H 0.1470 0.2599 0.7685 0.040 Uiso 1 1 calc R U . . .
C62 C 0.1532(4) 0.2142(2) 0.69879(13) 0.0372(9) Uani 1 1 d . . . . .
H62A H 0.1611 0.2370 0.6657 0.045 Uiso 1 1 calc R U . . .
H62B H 0.0713 0.1862 0.7012 0.045 Uiso 1 1 calc R U . . .
C63 C 0.2573(4) 0.1518(3) 0.70770(16) 0.0465(11) Uani 1 1 d . . . . .
H63A H 0.2446 0.1250 0.7395 0.056 Uiso 1 1 calc R U . . .
H63B H 0.2545 0.1085 0.6824 0.056 Uiso 1 1 calc R U . . .
C64 C 0.3847(4) 0.1939(3) 0.70682(16) 0.0510(12) Uani 1 1 d . . . . .
H64A H 0.4504 0.1530 0.7145 0.061 Uiso 1 1 calc R U . . .
H64B H 0.4011 0.2157 0.6739 0.061 Uiso 1 1 calc R U . . .
C65 C 0.3897(4) 0.2641(3) 0.74326(15) 0.0472(11) Uani 1 1 d . . . . .
H65A H 0.4715 0.2923 0.7407 0.057 Uiso 1 1 calc R U . . .
H65B H 0.3826 0.2413 0.7764 0.057 Uiso 1 1 calc R U . . .
C66 C 0.2854(4) 0.3272(2) 0.73515(14) 0.0399(10) Uani 1 1 d . . . . .
H66A H 0.2882 0.3696 0.7610 0.048 Uiso 1 1 calc R U . . .
H66B H 0.2979 0.3552 0.7036 0.048 Uiso 1 1 calc R U . . .
C71 C 0.1522(6) 0.6861(8) 0.9095(3) 0.0313(18) Uani 0.681(19) 1 d D U P A 1
H71 H 0.1959 0.6316 0.9095 0.038 Uiso 0.681(19) 1 calc R U P A 1
C72 C 0.2074(11) 0.7391(7) 0.9497(3) 0.041(2) Uani 0.681(19) 1 d D U P A 1
H72A H 0.1582 0.7905 0.9528 0.049 Uiso 0.681(19) 1 calc R U P A 1
H72B H 0.2017 0.7090 0.9808 0.049 Uiso 0.681(19) 1 calc R U P A 1
C73 C 0.3432(13) 0.7610(11) 0.9398(4) 0.051(2) Uani 0.681(19) 1 d D U P A 1
H73A H 0.3736 0.7989 0.9654 0.062 Uiso 0.681(19) 1 calc R U P A 1
H73B H 0.3945 0.7103 0.9410 0.062 Uiso 0.681(19) 1 calc R U P A 1
C74 C 0.3583(10) 0.8015(7) 0.8911(3) 0.051(2) Uani 0.681(19) 1 d D U P A 1
H74A H 0.4478 0.8126 0.8852 0.061 Uiso 0.681(19) 1 calc R U P A 1
H74B H 0.3136 0.8549 0.8910 0.061 Uiso 0.681(19) 1 calc R U P A 1
C75 C 0.3078(8) 0.7473(8) 0.8512(3) 0.051(2) Uani 0.681(19) 1 d D U P A 1
H75A H 0.3573 0.6958 0.8495 0.061 Uiso 0.681(19) 1 calc R U P A 1
H75B H 0.3159 0.7763 0.8198 0.061 Uiso 0.681(19) 1 calc R U P A 1
C76 C 0.1709(8) 0.7259(7) 0.8600(3) 0.0408(19) Uani 0.681(19) 1 d D U P A 1
H76A H 0.1201 0.7768 0.8580 0.049 Uiso 0.681(19) 1 calc R U P A 1
H76B H 0.1419 0.6876 0.8345 0.049 Uiso 0.681(19) 1 calc R U P A 1
C71B C 0.1543(11) 0.6836(18) 0.9160(7) 0.034(3) Uani 0.319(19) 1 d D U P A 2
H71B H 0.1973 0.6332 0.9285 0.041 Uiso 0.319(19) 1 calc R U P A 2
C72B C 0.196(2) 0.7577(15) 0.9457(8) 0.040(3) Uani 0.319(19) 1 d D U P A 2
H72C H 0.1756 0.7485 0.9803 0.048 Uiso 0.319(19) 1 calc R U P A 2
H72D H 0.1510 0.8076 0.9347 0.048 Uiso 0.319(19) 1 calc R U P A 2
C73B C 0.336(3) 0.771(2) 0.9402(7) 0.047(3) Uani 0.319(19) 1 d D U P A 2
H73C H 0.3608 0.8221 0.9574 0.057 Uiso 0.319(19) 1 calc R U P A 2
H73D H 0.3814 0.7243 0.9554 0.057 Uiso 0.319(19) 1 calc R U P A 2
C74B C 0.374(2) 0.7774(14) 0.8880(7) 0.052(3) Uani 0.319(19) 1 d D U P A 2
H74C H 0.4659 0.7783 0.8860 0.062 Uiso 0.319(19) 1 calc R U P A 2
H74D H 0.3426 0.8305 0.8750 0.062 Uiso 0.319(19) 1 calc R U P A 2
C75B C 0.3256(16) 0.7086(14) 0.8568(6) 0.047(3) Uani 0.319(19) 1 d D U P A 2
H75C H 0.3705 0.6571 0.8652 0.056 Uiso 0.319(19) 1 calc R U P A 2
H75D H 0.3439 0.7214 0.8225 0.056 Uiso 0.319(19) 1 calc R U P A 2
C76B C 0.1857(16) 0.6944(14) 0.8626(6) 0.042(3) Uani 0.319(19) 1 d D U P A 2
H76C H 0.1393 0.7421 0.8493 0.050 Uiso 0.319(19) 1 calc R U P A 2
H76D H 0.1606 0.6444 0.8444 0.050 Uiso 0.319(19) 1 calc R U P A 2
S1 S 0.14326(8) 0.40463(6) 0.87842(3) 0.0294(2) Uani 1 1 d . . . . .
O1 O 0.0090(2) 0.41018(16) 0.87857(8) 0.0326(5) Uani 1 1 d . . . . .
O2 O 0.2047(3) 0.47719(18) 0.86048(10) 0.0500(8) Uani 1 1 d . . . . .
O3 O 0.1882(3) 0.32657(17) 0.86140(9) 0.0440(7) Uani 1 1 d . . . . .
C1 C 0.1810(3) 0.4038(2) 0.94334(11) 0.0379(9) Uani 1 1 d D . . . .
F1 F 0.2990(11) 0.380(2) 0.9484(10) 0.052(4) Uani 0.48(8) 1 d D U P B 1
F2 F 0.165(3) 0.4784(10) 0.9624(10) 0.066(5) Uani 0.48(8) 1 d D U P B 1
F3 F 0.110(3) 0.3502(17) 0.9675(11) 0.048(4) Uani 0.48(8) 1 d D U P B 1
F1B F 0.3027(8) 0.403(2) 0.9526(10) 0.063(4) Uani 0.52(8) 1 d D U P B 2
F2B F 0.133(3) 0.4709(9) 0.9648(7) 0.055(4) Uani 0.52(8) 1 d D U P B 2
F3B F 0.129(3) 0.3383(12) 0.9649(9) 0.043(3) Uani 0.52(8) 1 d D U P B 2
S2 S 0.88630(9) 0.90663(6) 0.92307(3) 0.0320(2) Uani 1 1 d . . . . .
O4 O 0.9069(3) 0.98325(15) 0.94873(9) 0.0405(7) Uani 1 1 d . . . . .
O5 O 0.9365(3) 0.9041(2) 0.87445(9) 0.0503(7) Uani 1 1 d . . . . .
O6 O 0.9077(3) 0.83310(16) 0.95148(10) 0.0438(7) Uani 1 1 d . . . . .
C2 C 0.7183(4) 0.9047(2) 0.91411(13) 0.0442(10) Uani 1 1 d D . . . .
F4 F 0.675(3) 0.9700(12) 0.8896(11) 0.066(4) Uani 0.59(9) 1 d D U P C 1
F5 F 0.658(2) 0.9037(19) 0.9567(5) 0.057(3) Uani 0.59(9) 1 d D U P C 1
F6 F 0.683(3) 0.8375(12) 0.8891(10) 0.058(4) Uani 0.59(9) 1 d D U P C 1
F4B F 0.686(4) 0.9587(19) 0.8796(11) 0.067(5) Uani 0.41(9) 1 d D U P C 2
F5B F 0.654(3) 0.924(3) 0.9540(8) 0.066(5) Uani 0.41(9) 1 d D U P C 2
F6B F 0.681(4) 0.8297(11) 0.8994(15) 0.051(5) Uani 0.41(9) 1 d D U P C 2
O80 O 0.8997(7) 0.1802(4) 0.7730(3) 0.0719(19) Uani 0.736(11) 1 d D U P D 1
C81 C 0.7682(8) 0.1822(5) 0.7795(7) 0.0570(19) Uani 0.736(11) 1 d D U P D 1
H81A H 0.7302 0.2272 0.7602 0.068 Uiso 0.736(11) 1 calc R U P D 1
H81B H 0.7467 0.1903 0.8141 0.068 Uiso 0.736(11) 1 calc R U P D 1
C82 C 0.7252(7) 0.0998(5) 0.7621(3) 0.066(2) Uani 0.736(11) 1 d D U P D 1
H82A H 0.6577 0.0781 0.7830 0.079 Uiso 0.736(11) 1 calc R U P D 1
H82B H 0.6942 0.1033 0.7284 0.079 Uiso 0.736(11) 1 calc R U P D 1
C83 C 0.8368(9) 0.0466(4) 0.7648(3) 0.067(2) Uani 0.736(11) 1 d D U P D 1
H83A H 0.8668 0.0323 0.7320 0.080 Uiso 0.736(11) 1 calc R U P D 1
H83B H 0.8178 -0.0051 0.7826 0.080 Uiso 0.736(11) 1 calc R U P D 1
C84 C 0.9341(7) 0.0970(5) 0.7919(3) 0.066(2) Uani 0.736(11) 1 d D U P D 1
H84A H 0.9238 0.0932 0.8275 0.079 Uiso 0.736(11) 1 calc R U P D 1
H84B H 1.0202 0.0812 0.7829 0.079 Uiso 0.736(11) 1 calc R U P D 1
O80B O 0.9102(19) 0.1747(11) 0.7919(6) 0.061(3) Uani 0.264(11) 1 d D U P D 2
C81B C 0.786(2) 0.1939(12) 0.778(2) 0.061(3) Uani 0.264(11) 1 d D U P D 2
H81C H 0.7835 0.2145 0.7444 0.074 Uiso 0.264(11) 1 calc R U P D 2
H81D H 0.7508 0.2368 0.7998 0.074 Uiso 0.264(11) 1 calc R U P D 2
C82B C 0.7127(17) 0.1153(13) 0.7826(9) 0.065(3) Uani 0.264(11) 1 d D U P D 2
H82C H 0.6566 0.1169 0.8110 0.079 Uiso 0.264(11) 1 calc R U P D 2
H82D H 0.6626 0.1051 0.7531 0.079 Uiso 0.264(11) 1 calc R U P D 2
C83B C 0.8100(19) 0.0521(11) 0.7885(10) 0.076(3) Uani 0.264(11) 1 d D U P D 2
H83C H 0.7893 0.0021 0.7696 0.091 Uiso 0.264(11) 1 calc R U P D 2
H83D H 0.8188 0.0366 0.8230 0.091 Uiso 0.264(11) 1 calc R U P D 2
C84B C 0.9296(19) 0.0912(12) 0.7699(9) 0.072(3) Uani 0.264(11) 1 d D U P D 2
H84C H 1.0051 0.0633 0.7825 0.086 Uiso 0.264(11) 1 calc R U P D 2
H84D H 0.9327 0.0932 0.7340 0.086 Uiso 0.264(11) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.236(3) . ?
Co1 N2 2.039(3) . ?
Co1 N3 2.017(2) . ?
Co1 N4 2.048(3) . ?
Co1 O1 2.178(2) . ?
N1 C20 1.475(4) . ?
N1 C30 1.482(4) . ?
N1 C40 1.478(4) . ?
N2 C21 1.351(5) . ?
N2 C24 1.404(4) . ?
N3 C31 1.341(5) . ?
N3 C34 1.399(4) . ?
N4 C41 1.349(5) . ?
N4 C44 1.411(4) . ?
N5 H5 0.89(4) . ?
N5 C25 1.307(5) . ?
N5 C51 1.476(5) . ?
N6 H6 0.87(4) . ?
N6 C35 1.298(4) . ?
N6 C61 1.474(5) . ?
N7 H7 0.89(4) . ?
N7 C45 1.319(5) . ?
N7 C71 1.475(7) . ?
N7 C71B 1.467(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.508(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.505(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.500(5) . ?
C21 C22 1.405(5) . ?
C22 H22A 0.9500 . ?
C22 C23 1.365(6) . ?
C23 H23A 0.9500 . ?
C23 C24 1.401(5) . ?
C24 C25 1.408(6) . ?
C25 H25A 0.9500 . ?
C31 C32 1.415(4) . ?
C32 H32A 0.9500 . ?
C32 C33 1.380(6) . ?
C33 H33A 0.9500 . ?
C33 C34 1.413(5) . ?
C34 C35 1.406(5) . ?
C35 H35A 0.9500 . ?
C41 C42 1.408(5) . ?
C42 H42A 0.9500 . ?
C42 C43 1.380(6) . ?
C43 H43A 0.9500 . ?
C43 C44 1.405(5) . ?
C44 C45 1.398(5) . ?
C45 H45A 0.9500 . ?
C51 H51A 1.0000 . ?
C51 C52 1.522(5) . ?
C51 C56 1.529(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.539(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.511(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.521(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.527(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C61 H61A 1.0000 . ?
C61 C62 1.527(5) . ?
C61 C66 1.522(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.526(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.526(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.520(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.530(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C71 H71 1.0000 . ?
C71 C72 1.524(7) . ?
C71 C76 1.522(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.522(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.504(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.509(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.526(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C71B H71B 1.0000 . ?
C71B C72B 1.521(12) . ?
C71B C76B 1.522(11) . ?
C72B H72C 0.9900 . ?
C72B H72D 0.9900 . ?
C72B C73B 1.527(12) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C73B C74B 1.499(12) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C74B C75B 1.500(12) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C75B C76B 1.525(12) . ?
C76B H76C 0.9900 . ?
C76B H76D 0.9900 . ?
S1 O1 1.441(3) . ?
S1 O2 1.436(3) . ?
S1 O3 1.432(3) . ?
S1 C1 1.837(3) . ?
C1 F1 1.329(8) . ?
C1 F2 1.328(9) . ?
C1 F3 1.334(9) . ?
C1 F1B 1.329(8) . ?
C1 F2B 1.343(8) . ?
C1 F3B 1.339(8) . ?
S2 O4 1.446(3) . ?
S2 O5 1.446(3) . ?
S2 O6 1.445(3) . ?
S2 C2 1.818(4) . ?
C2 F4 1.339(8) . ?
C2 F5 1.344(7) . ?
C2 F6 1.344(8) . ?
C2 F4B 1.340(9) . ?
C2 F5B 1.338(9) . ?
C2 F6B 1.343(9) . ?
O80 C81 1.421(9) . ?
O80 C84 1.491(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.493(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.476(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.521(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O80B C81B 1.420(14) . ?
O80B C84B 1.499(13) . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C81B C82B 1.499(14) . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
C82B C83B 1.470(14) . ?
C83B H83C 0.9900 . ?
C83B H83D 0.9900 . ?
C83B C84B 1.518(14) . ?
C84B H84C 0.9900 . ?
C84B H84D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 80.11(12) . . ?
N2 Co1 N4 125.41(10) . . ?
N2 Co1 O1 102.47(12) . . ?
N3 Co1 N1 78.16(10) . . ?
N3 Co1 N2 109.14(11) . . ?
N3 Co1 N4 114.34(11) . . ?
N3 Co1 O1 104.73(10) . . ?
N4 Co1 N1 78.21(11) . . ?
N4 Co1 O1 96.88(11) . . ?
O1 Co1 N1 175.04(10) . . ?
C20 N1 Co1 107.2(2) . . ?
C20 N1 C30 112.5(3) . . ?
C20 N1 C40 112.1(3) . . ?
C30 N1 Co1 106.5(2) . . ?
C40 N1 Co1 106.2(2) . . ?
C40 N1 C30 112.0(3) . . ?
C21 N2 Co1 115.1(2) . . ?
C21 N2 C24 105.2(3) . . ?
C24 N2 Co1 139.6(3) . . ?
C31 N3 Co1 116.6(2) . . ?
C31 N3 C34 106.9(3) . . ?
C34 N3 Co1 136.2(2) . . ?
C41 N4 Co1 115.1(2) . . ?
C41 N4 C44 105.3(3) . . ?
C44 N4 Co1 139.6(2) . . ?
C25 N5 H5 117(3) . . ?
C25 N5 C51 124.9(3) . . ?
C51 N5 H5 118(3) . . ?
C35 N6 H6 118(3) . . ?
C35 N6 C61 122.7(3) . . ?
C61 N6 H6 119(3) . . ?
C45 N7 H7 115(3) . . ?
C45 N7 C71 124.3(5) . . ?
C45 N7 C71B 125.4(11) . . ?
C71 N7 H7 120(3) . . ?
C71B N7 H7 119(3) . . ?
N1 C20 H20A 109.8 . . ?
N1 C20 H20B 109.8 . . ?
N1 C20 C21 109.6(3) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
N1 C30 H30A 109.9 . . ?
N1 C30 H30B 109.9 . . ?
N1 C30 C31 108.8(3) . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
N1 C40 H40A 110.0 . . ?
N1 C40 H40B 110.0 . . ?
N1 C40 C41 108.4(3) . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 H40A 110.0 . . ?
C41 C40 H40B 110.0 . . ?
N2 C21 C20 119.3(3) . . ?
N2 C21 C22 111.1(3) . . ?
C22 C21 C20 129.0(4) . . ?
C21 C22 H22A 126.5 . . ?
C23 C22 C21 106.9(4) . . ?
C23 C22 H22A 126.5 . . ?
C22 C23 H23A 126.4 . . ?
C22 C23 C24 107.2(3) . . ?
C24 C23 H23A 126.4 . . ?
N2 C24 C25 121.4(3) . . ?
C23 C24 N2 109.4(4) . . ?
C23 C24 C25 128.5(3) . . ?
N5 C25 C24 125.6(4) . . ?
N5 C25 H25A 117.2 . . ?
C24 C25 H25A 117.2 . . ?
N3 C31 C30 118.9(3) . . ?
N3 C31 C32 110.7(3) . . ?
C32 C31 C30 130.3(4) . . ?
C31 C32 H32A 126.7 . . ?
C33 C32 C31 106.6(3) . . ?
C33 C32 H32A 126.7 . . ?
C32 C33 H33A 126.4 . . ?
C32 C33 C34 107.2(3) . . ?
C34 C33 H33A 126.4 . . ?
N3 C34 C33 108.6(3) . . ?
N3 C34 C35 118.6(3) . . ?
C35 C34 C33 131.8(3) . . ?
N6 C35 C34 128.3(3) . . ?
N6 C35 H35A 115.9 . . ?
C34 C35 H35A 115.9 . . ?
N4 C41 C40 119.4(3) . . ?
N4 C41 C42 111.7(3) . . ?
C42 C41 C40 128.9(3) . . ?
C41 C42 H42A 126.8 . . ?
C43 C42 C41 106.4(3) . . ?
C43 C42 H42A 126.8 . . ?
C42 C43 H43A 126.4 . . ?
C42 C43 C44 107.2(3) . . ?
C44 C43 H43A 126.4 . . ?
C43 C44 N4 109.4(3) . . ?
C45 C44 N4 122.3(3) . . ?
C45 C44 C43 128.3(3) . . ?
N7 C45 C44 124.8(4) . . ?
N7 C45 H45A 117.6 . . ?
C44 C45 H45A 117.6 . . ?
N5 C51 H51A 108.8 . . ?
N5 C51 C52 109.4(3) . . ?
N5 C51 C56 110.1(3) . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 C56 110.9(3) . . ?
C56 C51 H51A 108.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 C53 110.6(3) . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C52 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 C52 111.3(3) . . ?
C54 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C53 C54 C55 111.2(4) . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C54 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
C54 C55 C56 112.2(3) . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C55 C56 C51 110.9(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.0 . . ?
N6 C61 H61A 107.6 . . ?
N6 C61 C62 109.5(3) . . ?
N6 C61 C66 112.5(3) . . ?
C62 C61 H61A 107.6 . . ?
C66 C61 H61A 107.6 . . ?
C66 C61 C62 111.7(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 C63 110.9(3) . . ?
H62A C62 H62B 108.1 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C64 C63 C62 110.9(4) . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C65 C64 C63 110.8(4) . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C64 C65 H65A 109.2 . . ?
C64 C65 H65B 109.2 . . ?
C64 C65 C66 112.1(3) . . ?
H65A C65 H65B 107.9 . . ?
C66 C65 H65A 109.2 . . ?
C66 C65 H65B 109.2 . . ?
C61 C66 C65 110.2(3) . . ?
C61 C66 H66A 109.6 . . ?
C61 C66 H66B 109.6 . . ?
C65 C66 H66A 109.6 . . ?
C65 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
N7 C71 H71 108.3 . . ?
N7 C71 C72 108.8(7) . . ?
N7 C71 C76 111.7(7) . . ?
C72 C71 H71 108.3 . . ?
C76 C71 H71 108.3 . . ?
C76 C71 C72 111.3(7) . . ?
C71 C72 H72A 109.2 . . ?
C71 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
C73 C72 C71 111.9(6) . . ?
C73 C72 H72A 109.2 . . ?
C73 C72 H72B 109.2 . . ?
C72 C73 H73A 109.4 . . ?
C72 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
C74 C73 C72 111.3(8) . . ?
C74 C73 H73A 109.4 . . ?
C74 C73 H73B 109.4 . . ?
C73 C74 H74A 109.4 . . ?
C73 C74 H74B 109.4 . . ?
C73 C74 C75 111.1(7) . . ?
H74A C74 H74B 108.0 . . ?
C75 C74 H74A 109.4 . . ?
C75 C74 H74B 109.4 . . ?
C74 C75 H75A 109.4 . . ?
C74 C75 H75B 109.4 . . ?
C74 C75 C76 111.1(6) . . ?
H75A C75 H75B 108.0 . . ?
C76 C75 H75A 109.4 . . ?
C76 C75 H75B 109.4 . . ?
C71 C76 C75 111.5(5) . . ?
C71 C76 H76A 109.3 . . ?
C71 C76 H76B 109.3 . . ?
C75 C76 H76A 109.3 . . ?
C75 C76 H76B 109.3 . . ?
H76A C76 H76B 108.0 . . ?
N7 C71B H71B 108.9 . . ?
N7 C71B C72B 110.8(19) . . ?
N7 C71B C76B 107.8(13) . . ?
C72B C71B H71B 108.9 . . ?
C72B C71B C76B 111.5(14) . . ?
C76B C71B H71B 108.9 . . ?
C71B C72B H72C 109.6 . . ?
C71B C72B H72D 109.6 . . ?
C71B C72B C73B 110.3(13) . . ?
H72C C72B H72D 108.1 . . ?
C73B C72B H72C 109.6 . . ?
C73B C72B H72D 109.6 . . ?
C72B C73B H73C 109.3 . . ?
C72B C73B H73D 109.3 . . ?
H73C C73B H73D 108.0 . . ?
C74B C73B C72B 111.6(13) . . ?
C74B C73B H73C 109.3 . . ?
C74B C73B H73D 109.3 . . ?
C73B C74B H74C 108.7 . . ?
C73B C74B H74D 108.7 . . ?
C73B C74B C75B 114.1(13) . . ?
H74C C74B H74D 107.6 . . ?
C75B C74B H74C 108.7 . . ?
C75B C74B H74D 108.7 . . ?
C74B C75B H75C 109.0 . . ?
C74B C75B H75D 109.0 . . ?
C74B C75B C76B 112.9(12) . . ?
H75C C75B H75D 107.8 . . ?
C76B C75B H75C 109.0 . . ?
C76B C75B H75D 109.0 . . ?
C71B C76B C75B 109.6(10) . . ?
C71B C76B H76C 109.7 . . ?
C71B C76B H76D 109.7 . . ?
C75B C76B H76C 109.7 . . ?
C75B C76B H76D 109.7 . . ?
H76C C76B H76D 108.2 . . ?
O1 S1 C1 102.54(15) . . ?
O2 S1 O1 114.07(19) . . ?
O2 S1 C1 104.00(17) . . ?
O3 S1 O1 113.05(18) . . ?
O3 S1 O2 117.10(18) . . ?
O3 S1 C1 103.84(17) . . ?
S1 O1 Co1 170.98(15) . . ?
F1 C1 S1 108.3(12) . . ?
F1 C1 F3 107.7(11) . . ?
F2 C1 S1 110.6(12) . . ?
F2 C1 F1 109.9(10) . . ?
F2 C1 F3 108.8(11) . . ?
F3 C1 S1 111.5(14) . . ?
F1B C1 S1 113.8(12) . . ?
F1B C1 F2B 107.3(9) . . ?
F1B C1 F3B 108.7(11) . . ?
F2B C1 S1 109.9(10) . . ?
F3B C1 S1 110.3(12) . . ?
F3B C1 F2B 106.5(10) . . ?
O4 S2 O5 114.94(18) . . ?
O4 S2 C2 103.47(18) . . ?
O5 S2 C2 104.01(17) . . ?
O6 S2 O4 114.67(15) . . ?
O6 S2 O5 114.91(18) . . ?
O6 S2 C2 102.55(19) . . ?
F4 C2 S2 113.7(12) . . ?
F4 C2 F5 106.4(9) . . ?
F4 C2 F6 106.4(9) . . ?
F5 C2 S2 111.1(11) . . ?
F5 C2 F6 107.6(9) . . ?
F6 C2 S2 111.4(13) . . ?
F4B C2 S2 110.1(19) . . ?
F4B C2 F6B 107.3(12) . . ?
F5B C2 S2 113.5(17) . . ?
F5B C2 F4B 107.4(12) . . ?
F5B C2 F6B 107.5(13) . . ?
F6B C2 S2 110.8(17) . . ?
C81 O80 C84 102.8(7) . . ?
O80 C81 H81A 110.9 . . ?
O80 C81 H81B 110.9 . . ?
O80 C81 C82 104.2(7) . . ?
H81A C81 H81B 108.9 . . ?
C82 C81 H81A 110.9 . . ?
C82 C81 H81B 110.9 . . ?
C81 C82 H82A 110.8 . . ?
C81 C82 H82B 110.8 . . ?
H82A C82 H82B 108.9 . . ?
C83 C82 C81 104.8(6) . . ?
C83 C82 H82A 110.8 . . ?
C83 C82 H82B 110.8 . . ?
C82 C83 H83A 110.6 . . ?
C82 C83 H83B 110.6 . . ?
C82 C83 C84 105.5(5) . . ?
H83A C83 H83B 108.8 . . ?
C84 C83 H83A 110.6 . . ?
C84 C83 H83B 110.6 . . ?
O80 C84 C83 98.3(6) . . ?
O80 C84 H84A 112.1 . . ?
O80 C84 H84B 112.1 . . ?
C83 C84 H84A 112.1 . . ?
C83 C84 H84B 112.1 . . ?
H84A C84 H84B 109.7 . . ?
C81B O80B C84B 102.7(15) . . ?
O80B C81B H81C 110.4 . . ?
O80B C81B H81D 110.4 . . ?
O80B C81B C82B 106.4(14) . . ?
H81C C81B H81D 108.6 . . ?
C82B C81B H81C 110.4 . . ?
C82B C81B H81D 110.4 . . ?
C81B C82B H82C 111.1 . . ?
C81B C82B H82D 111.1 . . ?
H82C C82B H82D 109.1 . . ?
C83B C82B C81B 103.3(11) . . ?
C83B C82B H82C 111.1 . . ?
C83B C82B H82D 111.1 . . ?
C82B C83B H83C 110.6 . . ?
C82B C83B H83D 110.6 . . ?
C82B C83B C84B 105.7(12) . . ?
H83C C83B H83D 108.7 . . ?
C84B C83B H83C 110.6 . . ?
C84B C83B H83D 110.6 . . ?
O80B C84B C83B 97.0(12) . . ?
O80B C84B H84C 112.4 . . ?
O80B C84B H84D 112.4 . . ?
C83B C84B H84C 112.4 . . ?
C83B C84B H84D 112.4 . . ?
H84C C84B H84D 109.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 O4 0.89(4) 2.07(5) 2.926(4) 162(4) 1_445
N6 H6 O5 0.87(4) 2.13(4) 2.975(4) 165(4) 3_646
N7 H7 O6 0.89(4) 2.15(5) 3.001(4) 159(4) 1_455
_vrf_PLAT987_cm79bas             
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: There is only 3% of twined molecule
which is statistically unimportant. 
;
####################################################################### 
# 
# 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_cc72das-sr
_database_code_depnum_ccdc_archive 'CCDC 1049541'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 
? 
;


_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C37 H51 Mn N8 S), 2(C F3 O3 S), 1.5(C6 H6)'
_chemical_formula_sum            'C85 H111 F6 Mn2 N16 O6 S4'
_chemical_formula_structural     ?
_chemical_formula_weight         1805.02

_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6420(3)
_cell_length_b                   23.5381(5)
_cell_length_c                   25.1862(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.8470(10)
_cell_angle_gamma                90.00
_cell_volume                     9075.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      67.59
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.633
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3796
_exptl_crystal_id                cc72dsa-sr

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) 
with the (0, -1, -2) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    3.719
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7845
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_process_details   'SHELXTL/XPREP V2013/3 (Bruker, 2013)'

_exptl_special_details           
; 
 
One distinct cell was identified using APEX2 
(Bruker, 2013). Fourteen 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2013) then corrected for absorption by 
integration using SHELXTL/XPREP V2013/3 (Bruker, 2013) before using 
SADABS v2012/1 (Bruker, 2012) to sort, merge, and scale 
the combined data. No decay correction was applied. 
;

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_wavelength_id  cc72dsa-sr
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61703

_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         68.12
_reflns_number_total             16070
_reflns_number_gt                13635
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 V2010.11-3 (Bruker, 2010)'

_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2013/3, SADABS V2012/1, TWINABS V2012/1 
(Bruker, 2012 & 2013) 
;
_computing_structure_solution    'SHELX-2013-4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELX-2013-4 (Sheldrick, 2013)'
_computing_molecular_graphics    
; 
SHELXTL v2013-4 (Bruker, 2013), CrystalMaker v2.7.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V2013-1 (Bruker, 2013)'

_refine_special_details          
; 
Structure was phased by direct(Sheldrick, 2008). 
Systematic conditions suggested the unambiguous space group. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F².  The highest peaks in 
the final difference Fourier map were in the vicinity of atoms; the 
final map had no other significant features.  A final analysis of 
variance between observed and calculated structure factors showed little 
dependence on amplitude and resolution. 
 
 
 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0646P)²+0.9429P] 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         16070
_refine_ls_number_parameters     1092
_refine_ls_number_restraints     307
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.077
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.215547(18) 0.336550(13) 0.288692(12) 0.02348(8) Uani 1 1 d . . .
N1 N 0.12204(10) 0.28893(7) 0.21868(7) 0.0300(4) Uani 1 1 d . . .
N2 N 0.09230(11) 0.33823(7) 0.31369(7) 0.0295(4) Uani 1 1 d . . .
N3 N 0.27208(10) 0.25361(7) 0.28629(7) 0.0257(3) Uani 1 1 d . . .
N4 N 0.20786(11) 0.39174(8) 0.22022(7) 0.0314(4) Uani 1 1 d . . .
N5 N 0.16252(13) 0.43228(9) 0.39022(9) 0.0428(5) Uani 1 1 d . . .
H5 H 0.2002 0.4136 0.3752 0.051 Uiso 1 1 calc R . .
N6 N 0.44327(11) 0.22182(8) 0.40460(7) 0.0316(4) Uani 1 1 d . . .
H6 H 0.4699 0.1914 0.3959 0.038 Uiso 1 1 calc R . .
N7 N 0.37738(13) 0.50031(8) 0.24092(8) 0.0405(4) Uani 1 1 d . . .
H7 H 0.3764 0.5147 0.2086 0.049 Uiso 1 1 calc R . .
C20 C 0.05711(13) 0.26213(10) 0.24537(9) 0.0363(5) Uani 1 1 d . . .
H20A H 0.0819 0.2271 0.2642 0.044 Uiso 1 1 calc R . .
H20B H 0.0048 0.2515 0.2179 0.044 Uiso 1 1 calc R . .
C22 C 0.03196(13) 0.30256(9) 0.28539(9) 0.0340(5) Uani 1 1 d . . .
C23 C -0.05008(14) 0.31022(11) 0.29846(11) 0.0434(6) Uani 1 1 d . . .
H23 H -0.1021 0.2899 0.2840 0.052 Uiso 1 1 calc R . .
C24 C -0.04041(15) 0.35266(12) 0.33611(11) 0.0437(5) Uani 1 1 d . . .
H24 H -0.0848 0.3676 0.3528 0.052 Uiso 1 1 calc R . .
C25 C 0.04760(13) 0.37024(9) 0.34576(9) 0.0330(4) Uani 1 1 d . . .
C26 C 0.08220(15) 0.41467(10) 0.37972(9) 0.0367(5) Uani 1 1 d . . .
H26 H 0.0427 0.4343 0.3972 0.044 Uiso 1 1 calc R . .
C30 C 0.17495(14) 0.24706(9) 0.19641(9) 0.0328(4) Uani 1 1 d . . .
H30A H 0.2025 0.2654 0.1687 0.039 Uiso 1 1 calc R . .
H30B H 0.1371 0.2159 0.1787 0.039 Uiso 1 1 calc R . .
C32 C 0.24448(13) 0.22338(9) 0.24115(8) 0.0279(4) Uani 1 1 d . . .
C33 C 0.29256(14) 0.17278(9) 0.24184(9) 0.0335(5) Uani 1 1 d . . .
H33 H 0.2846 0.1444 0.2145 0.040 Uiso 1 1 calc R . .
C34 C 0.35335(14) 0.17239(9) 0.28974(9) 0.0330(4) Uani 1 1 d . . .
H34 H 0.3959 0.1439 0.3017 0.040 Uiso 1 1 calc R . .
C35 C 0.34030(12) 0.22255(9) 0.31763(8) 0.0279(4) Uani 1 1 d . . .
C36 C 0.37843(13) 0.24302(8) 0.36902(8) 0.0281(4) Uani 1 1 d . . .
H36 H 0.3539 0.2771 0.3796 0.034 Uiso 1 1 calc R . .
C40 C 0.08351(15) 0.33204(10) 0.17851(9) 0.0382(5) Uani 1 1 d . . .
H40A H 0.0305 0.3482 0.1885 0.046 Uiso 1 1 calc R . .
H40B H 0.0661 0.3141 0.1424 0.046 Uiso 1 1 calc R . .
C41 C 0.14796(14) 0.37864(9) 0.17609(9) 0.0342(5) Uani 1 1 d . . .
C42 C 0.15357(16) 0.41570(10) 0.13294(10) 0.0420(5) Uani 1 1 d . . .
H42 H 0.1183 0.4149 0.0974 0.050 Uiso 1 1 calc R . .
C43 C 0.21994(17) 0.45304(10) 0.15225(10) 0.0425(5) Uani 1 1 d . . .
H43 H 0.2392 0.4833 0.1326 0.051 Uiso 1 1 calc R . .
C44 C 0.25395(14) 0.43831(9) 0.20619(9) 0.0340(5) Uani 1 1 d . . .
C45 C 0.32252(15) 0.46046(9) 0.24585(9) 0.0354(5) Uani 1 1 d . . .
H45 H 0.3295 0.4440 0.2809 0.043 Uiso 1 1 calc R . .
C50 C 0.19589(17) 0.48077(10) 0.42507(10) 0.0437(6) Uani 1 1 d . . .
H50 H 0.1460 0.4986 0.4382 0.052 Uiso 1 1 calc R . .
C51 C 0.2633(2) 0.46140(11) 0.47388(11) 0.0525(6) Uani 1 1 d . . .
H51A H 0.3122 0.4423 0.4615 0.063 Uiso 1 1 calc R . .
H51B H 0.2365 0.4337 0.4952 0.063 Uiso 1 1 calc R . .
C52 C 0.2982(3) 0.51218(14) 0.50959(12) 0.0668(9) Uani 1 1 d . . .
H52A H 0.2501 0.5293 0.5243 0.080 Uiso 1 1 calc R . .
H52B H 0.3437 0.4991 0.5405 0.080 Uiso 1 1 calc R . .
C53 C 0.3366(2) 0.55663(13) 0.47747(12) 0.0639(8) Uani 1 1 d . . .
H53A H 0.3554 0.5900 0.5009 0.077 Uiso 1 1 calc R . .
H53B H 0.3888 0.5407 0.4662 0.077 Uiso 1 1 calc R . .
C54 C 0.2711(2) 0.57522(12) 0.42777(12) 0.0571(7) Uani 1 1 d . . .
H54A H 0.2996 0.6018 0.4064 0.068 Uiso 1 1 calc R . .
H54B H 0.2226 0.5957 0.4392 0.068 Uiso 1 1 calc R . .
C55 C 0.23434(19) 0.52466(11) 0.39215(10) 0.0477(6) Uani 1 1 d . . .
H55A H 0.1885 0.5380 0.3616 0.057 Uiso 1 1 calc R . .
H55B H 0.2815 0.5070 0.3769 0.057 Uiso 1 1 calc R . .
C60 C 0.47331(13) 0.24685(9) 0.45857(8) 0.0290(4) Uani 1 1 d . . .
H60 H 0.4426 0.2840 0.4594 0.035 Uiso 1 1 calc R . .
C61 C 0.57092(14) 0.25855(10) 0.46932(9) 0.0374(5) Uani 1 1 d . . .
H61A H 0.5841 0.2849 0.4415 0.045 Uiso 1 1 calc R . .
H61B H 0.6028 0.2226 0.4669 0.045 Uiso 1 1 calc R . .
C62 C 0.60135(15) 0.28459(11) 0.52553(10) 0.0409(5) Uani 1 1 d . . .
H62A H 0.5737 0.3223 0.5266 0.049 Uiso 1 1 calc R . .
H62B H 0.6654 0.2901 0.5326 0.049 Uiso 1 1 calc R . .
C63 C 0.57797(16) 0.24675(11) 0.56972(10) 0.0438(6) Uani 1 1 d . . .
H63A H 0.6096 0.2102 0.5709 0.053 Uiso 1 1 calc R . .
H63B H 0.5960 0.2655 0.6055 0.053 Uiso 1 1 calc R . .
C64 C 0.48034(16) 0.23590(11) 0.55814(9) 0.0418(5) Uani 1 1 d . . .
H64A H 0.4492 0.2723 0.5597 0.050 Uiso 1 1 calc R . .
H64B H 0.4660 0.2104 0.5863 0.050 Uiso 1 1 calc R . .
C65 C 0.44943(14) 0.20884(10) 0.50235(9) 0.0371(5) Uani 1 1 d . . .
H65A H 0.4772 0.1711 0.5015 0.045 Uiso 1 1 calc R . .
H65B H 0.3853 0.2034 0.4953 0.045 Uiso 1 1 calc R . .
C70 C 0.44110(16) 0.52233(10) 0.28732(10) 0.0411(5) Uani 1 1 d . . .
H70 H 0.4441 0.4950 0.3181 0.049 Uiso 1 1 calc R . .
C71 C 0.41153(18) 0.57937(13) 0.30524(11) 0.0508(6) Uani 1 1 d . . .
H71A H 0.3535 0.5753 0.3147 0.061 Uiso 1 1 calc R . .
H71B H 0.4062 0.6070 0.2751 0.061 Uiso 1 1 calc R . .
C72 C 0.4776(2) 0.60130(16) 0.35456(13) 0.0678(9) Uani 1 1 d . . .
H72A H 0.4590 0.6392 0.3649 0.081 Uiso 1 1 calc R . .
H72B H 0.4788 0.5753 0.3856 0.081 Uiso 1 1 calc R . .
C73 C 0.5677(2) 0.60552(15) 0.34270(14) 0.0682(9) Uani 1 1 d . . .
H73A H 0.6093 0.6177 0.3759 0.082 Uiso 1 1 calc R . .
H73B H 0.5679 0.6345 0.3143 0.082 Uiso 1 1 calc R . .
C74 C 0.59634(19) 0.54939(14) 0.32390(14) 0.0657(9) Uani 1 1 d . . .
H74A H 0.6022 0.5215 0.3539 0.079 Uiso 1 1 calc R . .
H74B H 0.6544 0.5539 0.3145 0.079 Uiso 1 1 calc R . .
C75 C 0.53183(17) 0.52637(12) 0.27446(12) 0.0512(6) Uani 1 1 d . . .
H75A H 0.5303 0.5519 0.2431 0.061 Uiso 1 1 calc R . .
H75B H 0.5510 0.4883 0.2648 0.061 Uiso 1 1 calc R . .
N20 N 0.30961(11) 0.37637(7) 0.35081(7) 0.0308(4) Uani 1 1 d . . .
C21 C 0.37922(14) 0.38856(9) 0.37445(9) 0.0333(5) Uani 1 1 d . . .
S22 S 0.47477(4) 0.40621(3) 0.40763(4) 0.0649(2) Uani 1 1 d . . .
Mn2 Mn 0.309816(19) 0.831497(12) 0.292836(12) 0.02248(8) Uani 1 1 d . . .
N8 N 0.35860(11) 0.77833(7) 0.22754(7) 0.0279(3) Uani 1 1 d . . .
N9 N 0.45036(10) 0.83708(7) 0.31628(7) 0.0261(3) Uani 1 1 d . . .
N10 N 0.27580(11) 0.88201(8) 0.22084(7) 0.0311(4) Uani 1 1 d . . .
N11 N 0.24883(10) 0.74951(7) 0.29599(6) 0.0256(3) Uani 1 1 d . . .
N12 N 0.42664(11) 0.93752(7) 0.38322(7) 0.0315(4) Uani 1 1 d . . .
H12 H 0.3809 0.9158 0.3715 0.038 Uiso 1 1 calc R . .
N13 N 0.12723(15) 0.99781(10) 0.23293(9) 0.0514(5) Uani 1 1 d . . .
H13 H 0.1117 1.0118 0.2000 0.062 Uiso 1 1 calc R . .
N14 N 0.14748(13) 0.72044(8) 0.41155(7) 0.0377(4) Uani 1 1 d . . .
H14 H 0.1186 0.6888 0.4016 0.045 Uiso 1 1 calc R . .
C90 C 0.44122(13) 0.75311(9) 0.25691(9) 0.0314(4) Uani 1 1 d . . .
H90A H 0.4754 0.7388 0.2307 0.038 Uiso 1 1 calc R . .
H90B H 0.4288 0.7208 0.2794 0.038 Uiso 1 1 calc R . .
C91 C 0.49239(13) 0.79784(9) 0.29241(8) 0.0289(4) Uani 1 1 d . . .
C92 C 0.58318(14) 0.80666(10) 0.30371(9) 0.0372(5) Uani 1 1 d . . .
H92 H 0.6259 0.7842 0.2916 0.045 Uiso 1 1 calc R . .
C93 C 0.59754(14) 0.85421(10) 0.33576(9) 0.0368(5) Uani 1 1 d . . .
H93 H 0.6524 0.8713 0.3501 0.044 Uiso 1 1 calc R . .
C94 C 0.51513(13) 0.87292(9) 0.34339(8) 0.0288(4) Uani 1 1 d . . .
C95 C 0.50111(13) 0.92090(9) 0.37282(8) 0.0288(4) Uani 1 1 d . . .
H95 H 0.5507 0.9438 0.3867 0.035 Uiso 1 1 calc R . .
C100 C 0.37250(15) 0.81738(10) 0.18399(9) 0.0353(5) Uani 1 1 d . . .
H10A H 0.3647 0.7964 0.1492 0.042 Uiso 1 1 calc R . .
H10B H 0.4330 0.8323 0.1927 0.042 Uiso 1 1 calc R . .
C101 C 0.30919(14) 0.86570(10) 0.17832(8) 0.0332(4) Uani 1 1 d . . .
C102 C 0.28143(17) 0.90219(11) 0.13371(9) 0.0419(5) Uani 1 1 d . . .
H102 H 0.2965 0.8994 0.0991 0.050 Uiso 1 1 calc R . .
C103 C 0.22852(17) 0.94242(11) 0.14972(10) 0.0438(5) Uani 1 1 d . . .
H103 H 0.2000 0.9729 0.1285 0.053 Uiso 1 1 calc R . .
C104 C 0.22480(14) 0.92968(9) 0.20408(9) 0.0348(5) Uani 1 1 d . . .
C105 C 0.18113(14) 0.95522(10) 0.24082(10) 0.0380(5) Uani 1 1 d . . .
H105 H 0.1923 0.9394 0.2763 0.046 Uiso 1 1 calc R . .
C110 C 0.29123(13) 0.73555(9) 0.20794(8) 0.0314(4) Uani 1 1 d . . .
H11A H 0.3178 0.7028 0.1927 0.038 Uiso 1 1 calc R . .
H11B H 0.2459 0.7521 0.1787 0.038 Uiso 1 1 calc R . .
C111 C 0.24997(12) 0.71575(9) 0.25343(8) 0.0278(4) Uani 1 1 d . . .
C112 C 0.20483(15) 0.66488(10) 0.25713(9) 0.0374(5) Uani 1 1 d . . .
H112 H 0.1976 0.6343 0.2320 0.045 Uiso 1 1 calc R . .
C113 C 0.17312(15) 0.66775(10) 0.30388(10) 0.0386(5) Uani 1 1 d . . .
H113 H 0.1390 0.6399 0.3172 0.046 Uiso 1 1 calc R . .
C114 C 0.20123(13) 0.72041(9) 0.32847(8) 0.0283(4) Uani 1 1 d . . .
C115 C 0.19156(13) 0.74279(9) 0.37803(8) 0.0290(4) Uani 1 1 d . . .
H115 H 0.2199 0.7779 0.3885 0.035 Uiso 1 1 calc R . .
C120 C 0.41243(13) 0.98928(9) 0.41278(8) 0.0294(4) Uani 1 1 d . . .
H120 H 0.4693 1.0098 0.4235 0.035 Uiso 1 1 calc R . .
C121 C 0.34764(14) 1.02782(9) 0.37564(9) 0.0348(5) Uani 1 1 d . . .
H12A H 0.3725 1.0394 0.3442 0.042 Uiso 1 1 calc R . .
H12B H 0.2929 1.0066 0.3618 0.042 Uiso 1 1 calc R . .
C122 C 0.32731(15) 1.08062(10) 0.40602(10) 0.0389(5) Uani 1 1 d . . .
H12C H 0.3809 1.1038 0.4166 0.047 Uiso 1 1 calc R . .
H12D H 0.2829 1.1038 0.3818 0.047 Uiso 1 1 calc R . .
C123 C 0.29355(15) 1.06465(11) 0.45641(11) 0.0425(5) Uani 1 1 d . . .
H12E H 0.2374 1.0442 0.4457 0.051 Uiso 1 1 calc R . .
H12F H 0.2831 1.0995 0.4761 0.051 Uiso 1 1 calc R . .
C124 C 0.35937(15) 1.02714(10) 0.49339(9) 0.0384(5) Uani 1 1 d . . .
H12G H 0.3356 1.0160 0.5254 0.046 Uiso 1 1 calc R . .
H12H H 0.4139 1.0488 0.5064 0.046 Uiso 1 1 calc R . .
C125 C 0.37984(14) 0.97400(9) 0.46393(9) 0.0334(4) Uani 1 1 d . . .
H12I H 0.3266 0.9504 0.4541 0.040 Uiso 1 1 calc R . .
H12J H 0.4249 0.9514 0.4884 0.040 Uiso 1 1 calc R . .
C130 C 0.09136(17) 1.02347(11) 0.27642(10) 0.0456(6) Uani 1 1 d . . .
H130 H 0.1134 1.0012 0.3103 0.055 Uiso 1 1 calc R . .
C131 C -0.00825(19) 1.02135(13) 0.26487(13) 0.0572(7) Uani 1 1 d . . .
H13A H -0.0281 0.9814 0.2603 0.069 Uiso 1 1 calc R . .
H13B H -0.0321 1.0420 0.2308 0.069 Uiso 1 1 calc R . .
C132 C -0.0421(2) 1.04869(16) 0.31220(14) 0.0660(8) Uani 1 1 d . . .
H13C H -0.1068 1.0496 0.3031 0.079 Uiso 1 1 calc R . .
H13D H -0.0241 1.0250 0.3451 0.079 Uiso 1 1 calc R . .
C133 C -0.0086(2) 1.10760(14) 0.32404(13) 0.0624(8) Uani 1 1 d . . .
H13E H -0.0280 1.1220 0.3566 0.075 Uiso 1 1 calc R . .
H13F H -0.0336 1.1326 0.2931 0.075 Uiso 1 1 calc R . .
C134 C 0.0896(2) 1.11001(14) 0.33364(12) 0.0587(7) Uani 1 1 d . . .
H13G H 0.1148 1.0893 0.3674 0.070 Uiso 1 1 calc R . .
H13H H 0.1090 1.1501 0.3383 0.070 Uiso 1 1 calc R . .
C135 C 0.12303(18) 1.08392(12) 0.28660(11) 0.0502(6) Uani 1 1 d . . .
H13I H 0.1025 1.1069 0.2535 0.060 Uiso 1 1 calc R . .
H13J H 0.1877 1.0844 0.2948 0.060 Uiso 1 1 calc R . .
C140 C 0.14265(14) 0.74437(9) 0.46465(8) 0.0322(4) Uani 1 1 d . . .
H140 H 0.1911 0.7725 0.4749 0.039 Uiso 1 1 calc R . .
C141 C 0.15602(15) 0.69727(10) 0.50709(9) 0.0356(5) Uani 1 1 d . . .
H14A H 0.2143 0.6799 0.5093 0.043 Uiso 1 1 calc R . .
H14B H 0.1115 0.6673 0.4960 0.043 Uiso 1 1 calc R . .
C142 C 0.14907(17) 0.72010(11) 0.56273(9) 0.0427(5) Uani 1 1 d . . .
H14C H 0.1530 0.6881 0.5886 0.051 Uiso 1 1 calc R . .
H14D H 0.1987 0.7460 0.5760 0.051 Uiso 1 1 calc R . .
C143 C 0.0648(2) 0.75154(13) 0.56106(11) 0.0547(7) Uani 1 1 d . . .
H14E H 0.0647 0.7681 0.5972 0.066 Uiso 1 1 calc R . .
H14F H 0.0152 0.7247 0.5522 0.066 Uiso 1 1 calc R . .
C144 C 0.05340(18) 0.79885(12) 0.51868(12) 0.0517(6) Uani 1 1 d . . .
H14G H 0.1002 0.8274 0.5293 0.062 Uiso 1 1 calc R . .
H14H H -0.0034 0.8180 0.5172 0.062 Uiso 1 1 calc R . .
C145 C 0.05684(16) 0.77510(11) 0.46262(10) 0.0430(5) Uani 1 1 d . . .
H14I H 0.0076 0.7485 0.4508 0.052 Uiso 1 1 calc R . .
H14J H 0.0511 0.8065 0.4360 0.052 Uiso 1 1 calc R . .
N30 N 0.25736(11) 0.87461(7) 0.35295(7) 0.0310(4) Uani 1 1 d . . .
C31 C 0.20270(13) 0.89090(8) 0.37317(8) 0.0288(4) Uani 1 1 d . . .
S32 S 0.12688(4) 0.91551(3) 0.40211(3) 0.05016(16) Uani 1 1 d . . .
C1 C 0.70700(14) 0.11671(10) 0.40881(10) 0.0389(5) Uani 1 1 d . . .
F1 F 0.76113(9) 0.10841(8) 0.37553(7) 0.0617(4) Uani 1 1 d . . .
F2 F 0.71353(11) 0.17106(8) 0.42167(9) 0.0735(5) Uani 1 1 d . . .
F3 F 0.73438(11) 0.08552(10) 0.45200(7) 0.0768(6) Uani 1 1 d . . .
S1 S 0.59515(3) 0.09918(2) 0.37623(2) 0.02896(11) Uani 1 1 d . . .
O1 O 0.60028(12) 0.03941(7) 0.36533(7) 0.0445(4) Uani 1 1 d . . .
O2 O 0.57751(12) 0.13436(9) 0.32887(9) 0.0604(5) Uani 1 1 d . . .
O3 O 0.54567(10) 0.11274(7) 0.41653(8) 0.0455(4) Uani 1 1 d . . .
C2 C 0.9510(4) 0.5805(2) 0.4557(2) 0.0618(13) Uani 0.683(4) 1 d PDU A 1
F4 F 1.0308(2) 0.56792(14) 0.48585(11) 0.0800(10) Uani 0.683(4) 1 d PDU A 1
F5 F 0.9272(3) 0.6247(2) 0.47994(17) 0.1064(15) Uani 0.683(4) 1 d PDU A 1
F6 F 0.9007(3) 0.5382(2) 0.46155(15) 0.1094(14) Uani 0.683(4) 1 d PDU A 1
S2 S 0.9578(2) 0.59156(14) 0.38629(12) 0.0405(5) Uani 0.683(4) 1 d PDU A 1
O4 O 0.9884(5) 0.5391(3) 0.3707(3) 0.097(2) Uani 0.683(4) 1 d PDU A 1
O5 O 1.0090(4) 0.6396(2) 0.38638(15) 0.0968(15) Uani 0.683(4) 1 d PDU A 1
O6 O 0.8681(3) 0.6012(2) 0.35958(18) 0.0976(15) Uani 0.683(4) 1 d PDU A 1
C2B C 0.9156(6) 0.6006(4) 0.4372(4) 0.071(2) Uani 0.317(4) 1 d PDU A 2
F4B F 0.9493(9) 0.5671(5) 0.4802(4) 0.118(3) Uani 0.317(4) 1 d PDU A 2
F5B F 0.9206(6) 0.6523(4) 0.4554(4) 0.093(3) Uani 0.317(4) 1 d PDU A 2
F6B F 0.8351(4) 0.5851(4) 0.4217(4) 0.112(3) Uani 0.317(4) 1 d PDU A 2
S2B S 0.9784(4) 0.5893(3) 0.3865(3) 0.0444(14) Uani 0.317(4) 1 d PDU A 2
O4B O 0.9672(5) 0.5317(3) 0.3727(4) 0.0365(18) Uani 0.317(4) 1 d PDU A 2
O5B O 1.0626(3) 0.6082(3) 0.4071(3) 0.0482(16) Uani 0.317(4) 1 d PDU A 2
O6B O 0.9350(7) 0.6265(4) 0.3443(3) 0.094(3) Uani 0.317(4) 1 d PDU A 2
C10 C -0.0406(2) 0.95883(13) 0.52451(12) 0.0554(7) Uani 1 1 d . . .
H10 H -0.0685 0.9303 0.5415 0.067 Uiso 1 1 calc R . .
C11 C 0.04950(19) 0.96165(13) 0.53417(12) 0.0553(7) Uani 1 1 d . . .
H11 H 0.0836 0.9350 0.5579 0.066 Uiso 1 1 calc R . .
C12 C 0.08969(17) 1.00266(13) 0.50968(11) 0.0514(6) Uani 1 1 d . . .
H12K H 0.1516 1.0045 0.5163 0.062 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N20 2.1322(17) . ?
Mn1 N4 2.1427(18) . ?
Mn1 N2 2.1477(17) . ?
Mn1 N3 2.1491(16) . ?
Mn1 N1 2.3337(16) . ?
N1 C20 1.470(3) . ?
N1 C30 1.470(3) . ?
N1 C40 1.472(3) . ?
N2 C22 1.352(3) . ?
N2 C25 1.393(3) . ?
N3 C32 1.336(3) . ?
N3 C35 1.397(3) . ?
N4 C41 1.335(3) . ?
N4 C44 1.397(3) . ?
N5 C26 1.298(3) . ?
N5 C50 1.469(3) . ?
N5 H5 0.8800 . ?
N6 C36 1.307(3) . ?
N6 C60 1.467(3) . ?
N6 H6 0.8800 . ?
N7 C45 1.294(3) . ?
N7 C70 1.466(3) . ?
N7 H7 0.8800 . ?
C20 C22 1.496(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 C23 1.400(3) . ?
C23 C24 1.364(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.410(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9500 . ?
C30 C32 1.503(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 C33 1.407(3) . ?
C33 C34 1.374(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.410(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(3) . ?
C36 H36 0.9500 . ?
C40 C41 1.500(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.410(3) . ?
C42 C43 1.371(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.407(3) . ?
C45 H45 0.9500 . ?
C50 C51 1.516(4) . ?
C50 C55 1.524(4) . ?
C50 H50 1.0000 . ?
C51 C52 1.528(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.520(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.511(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.530(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C60 C61 1.520(3) . ?
C60 C65 1.525(3) . ?
C60 H60 1.0000 . ?
C61 C62 1.526(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.527(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.516(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.528(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C70 C71 1.519(4) . ?
C70 C75 1.522(4) . ?
C70 H70 1.0000 . ?
C71 C72 1.533(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.502(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.503(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.532(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
N20 C21 1.164(3) . ?
C21 S22 1.610(2) . ?
Mn2 N30 2.1227(18) . ?
Mn2 N10 2.1421(17) . ?
Mn2 N9 2.1600(16) . ?
Mn2 N11 2.1614(17) . ?
Mn2 N8 2.3169(17) . ?
N8 C110 1.468(3) . ?
N8 C90 1.476(3) . ?
N8 C100 1.481(3) . ?
N9 C91 1.345(3) . ?
N9 C94 1.386(3) . ?
N10 C101 1.340(3) . ?
N10 C104 1.391(3) . ?
N11 C111 1.337(3) . ?
N11 C114 1.394(3) . ?
N12 C95 1.305(3) . ?
N12 C120 1.468(3) . ?
N12 H12 0.8800 . ?
N13 C105 1.299(3) . ?
N13 C130 1.460(3) . ?
N13 H13 0.8800 . ?
N14 C115 1.305(3) . ?
N14 C140 1.467(3) . ?
N14 H14 0.8800 . ?
C90 C91 1.501(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.405(3) . ?
C92 C93 1.371(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.412(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.393(3) . ?
C95 H95 0.9500 . ?
C100 C101 1.496(3) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.410(3) . ?
C102 C103 1.372(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.414(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.394(3) . ?
C105 H105 0.9500 . ?
C110 C111 1.500(3) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.403(3) . ?
C112 C113 1.370(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.415(3) . ?
C113 H113 0.9500 . ?
C114 C115 1.391(3) . ?
C115 H115 0.9500 . ?
C120 C125 1.523(3) . ?
C120 C121 1.528(3) . ?
C120 H120 1.0000 . ?
C121 C122 1.527(3) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.519(3) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C123 C124 1.521(3) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
C124 C125 1.521(3) . ?
C124 H12G 0.9900 . ?
C124 H12H 0.9900 . ?
C125 H12I 0.9900 . ?
C125 H12J 0.9900 . ?
C130 C135 1.511(4) . ?
C130 C131 1.526(4) . ?
C130 H130 1.0000 . ?
C131 C132 1.541(4) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C133 1.491(5) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 C134 1.506(4) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C134 C135 1.519(4) . ?
C134 H13G 0.9900 . ?
C134 H13H 0.9900 . ?
C135 H13I 0.9900 . ?
C135 H13J 0.9900 . ?
C140 C145 1.516(3) . ?
C140 C141 1.525(3) . ?
C140 H140 1.0000 . ?
C141 C142 1.525(3) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C142 C143 1.505(4) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C143 C144 1.527(4) . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C144 C145 1.530(4) . ?
C144 H14G 0.9900 . ?
C144 H14H 0.9900 . ?
C145 H14I 0.9900 . ?
C145 H14J 0.9900 . ?
N30 C31 1.147(3) . ?
C31 S32 1.621(2) . ?
C1 F3 1.309(3) . ?
C1 F2 1.319(3) . ?
C1 F1 1.323(3) . ?
C1 S1 1.821(2) . ?
S1 O2 1.4314(19) . ?
S1 O3 1.4331(18) . ?
S1 O1 1.4390(17) . ?
C2 F6 1.296(6) . ?
C2 F5 1.298(7) . ?
C2 F4 1.355(8) . ?
C2 S2 1.792(6) . ?
S2 O5 1.386(4) . ?
S2 O4 1.410(5) . ?
S2 O6 1.444(4) . ?
C2B F6B 1.291(9) . ?
C2B F5B 1.297(9) . ?
C2B F4B 1.356(12) . ?
C2B S2B 1.782(8) . ?
S2B O5B 1.387(7) . ?
S2B O4B 1.402(7) . ?
S2B O6B 1.437(8) . ?
C10 C12 1.371(4) 3_576 ?
C10 C11 1.382(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(4) . ?
C11 H11 0.9500 . ?
C12 C10 1.371(4) 3_576 ?
C12 H12K 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N20 Mn1 N4 103.90(7) . . ?
N20 Mn1 N2 107.61(7) . . ?
N4 Mn1 N2 108.62(7) . . ?
N20 Mn1 N3 101.19(6) . . ?
N4 Mn1 N3 118.91(7) . . ?
N2 Mn1 N3 115.11(6) . . ?
N20 Mn1 N1 175.30(7) . . ?
N4 Mn1 N1 76.12(6) . . ?
N2 Mn1 N1 76.67(7) . . ?
N3 Mn1 N1 74.94(6) . . ?
C20 N1 C30 112.50(17) . . ?
C20 N1 C40 112.72(17) . . ?
C30 N1 C40 112.52(18) . . ?
C20 N1 Mn1 104.19(12) . . ?
C30 N1 Mn1 107.20(11) . . ?
C40 N1 Mn1 107.03(13) . . ?
C22 N2 C25 105.21(17) . . ?
C22 N2 Mn1 113.92(15) . . ?
C25 N2 Mn1 140.13(14) . . ?
C32 N3 C35 106.14(17) . . ?
C32 N3 Mn1 116.42(13) . . ?
C35 N3 Mn1 136.95(13) . . ?
C41 N4 C44 106.33(18) . . ?
C41 N4 Mn1 116.37(15) . . ?
C44 N4 Mn1 137.13(14) . . ?
C26 N5 C50 125.5(2) . . ?
C26 N5 H5 117.3 . . ?
C50 N5 H5 117.3 . . ?
C36 N6 C60 122.53(18) . . ?
C36 N6 H6 118.7 . . ?
C60 N6 H6 118.7 . . ?
C45 N7 C70 122.36(19) . . ?
C45 N7 H7 118.8 . . ?
C70 N7 H7 118.8 . . ?
N1 C20 C22 109.70(17) . . ?
N1 C20 H20A 109.7 . . ?
C22 C20 H20A 109.7 . . ?
N1 C20 H20B 109.7 . . ?
C22 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N2 C22 C23 111.7(2) . . ?
N2 C22 C20 119.90(18) . . ?
C23 C22 C20 128.4(2) . . ?
C24 C23 C22 106.3(2) . . ?
C24 C23 H23 126.8 . . ?
C22 C23 H23 126.8 . . ?
C23 C24 C25 107.4(2) . . ?
C23 C24 H24 126.3 . . ?
C25 C24 H24 126.3 . . ?
C26 C25 N2 125.86(19) . . ?
C26 C25 C24 124.8(2) . . ?
N2 C25 C24 109.3(2) . . ?
N5 C26 C25 127.2(2) . . ?
N5 C26 H26 116.4 . . ?
C25 C26 H26 116.4 . . ?
N1 C30 C32 109.86(17) . . ?
N1 C30 H30A 109.7 . . ?
C32 C30 H30A 109.7 . . ?
N1 C30 H30B 109.7 . . ?
C32 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
N3 C32 C33 111.22(17) . . ?
N3 C32 C30 119.89(18) . . ?
C33 C32 C30 128.74(18) . . ?
C34 C33 C32 106.76(18) . . ?
C34 C33 H33 126.6 . . ?
C32 C33 H33 126.6 . . ?
C33 C34 C35 106.66(19) . . ?
C33 C34 H34 126.7 . . ?
C35 C34 H34 126.7 . . ?
C36 C35 N3 118.36(18) . . ?
C36 C35 C34 132.32(19) . . ?
N3 C35 C34 109.21(18) . . ?
N6 C36 C35 128.9(2) . . ?
N6 C36 H36 115.5 . . ?
C35 C36 H36 115.5 . . ?
N1 C40 C41 110.40(17) . . ?
N1 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
N1 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
N4 C41 C42 110.8(2) . . ?
N4 C41 C40 119.86(19) . . ?
C42 C41 C40 129.2(2) . . ?
C43 C42 C41 106.6(2) . . ?
C43 C42 H42 126.7 . . ?
C41 C42 H42 126.7 . . ?
C42 C43 C44 107.2(2) . . ?
C42 C43 H43 126.4 . . ?
C44 C43 H43 126.4 . . ?
N4 C44 C43 109.1(2) . . ?
N4 C44 C45 117.97(19) . . ?
C43 C44 C45 132.9(2) . . ?
N7 C45 C44 128.6(2) . . ?
N7 C45 H45 115.7 . . ?
C44 C45 H45 115.7 . . ?
N5 C50 C51 110.7(2) . . ?
N5 C50 C55 109.5(2) . . ?
C51 C50 C55 111.0(2) . . ?
N5 C50 H50 108.5 . . ?
C51 C50 H50 108.5 . . ?
C55 C50 H50 108.5 . . ?
C50 C51 C52 110.3(2) . . ?
C50 C51 H51A 109.6 . . ?
C52 C51 H51A 109.6 . . ?
C50 C51 H51B 109.6 . . ?
C52 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C53 C52 C51 110.9(2) . . ?
C53 C52 H52A 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C52 111.4(3) . . ?
C54 C53 H53A 109.3 . . ?
C52 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C52 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 C55 111.7(2) . . ?
C53 C54 H54A 109.3 . . ?
C55 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
C55 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
C50 C55 C54 110.6(2) . . ?
C50 C55 H55A 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
N6 C60 C61 110.90(17) . . ?
N6 C60 C65 110.79(17) . . ?
C61 C60 C65 111.34(17) . . ?
N6 C60 H60 107.9 . . ?
C61 C60 H60 107.9 . . ?
C65 C60 H60 107.9 . . ?
C60 C61 C62 110.40(18) . . ?
C60 C61 H61A 109.6 . . ?
C62 C61 H61A 109.6 . . ?
C60 C61 H61B 109.6 . . ?
C62 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
C61 C62 C63 111.47(19) . . ?
C61 C62 H62A 109.3 . . ?
C63 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
C63 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C64 C63 C62 109.90(18) . . ?
C64 C63 H63A 109.7 . . ?
C62 C63 H63A 109.7 . . ?
C64 C63 H63B 109.7 . . ?
C62 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
C63 C64 C65 111.3(2) . . ?
C63 C64 H64A 109.4 . . ?
C65 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
C65 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C60 C65 C64 110.01(18) . . ?
C60 C65 H65A 109.7 . . ?
C64 C65 H65A 109.7 . . ?
C60 C65 H65B 109.7 . . ?
C64 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
N7 C70 C71 110.5(2) . . ?
N7 C70 C75 111.3(2) . . ?
C71 C70 C75 111.2(2) . . ?
N7 C70 H70 107.9 . . ?
C71 C70 H70 107.9 . . ?
C75 C70 H70 107.9 . . ?
C70 C71 C72 110.0(3) . . ?
C70 C71 H71A 109.7 . . ?
C72 C71 H71A 109.7 . . ?
C70 C71 H71B 109.7 . . ?
C72 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
C73 C72 C71 111.4(3) . . ?
C73 C72 H72A 109.3 . . ?
C71 C72 H72A 109.3 . . ?
C73 C72 H72B 109.3 . . ?
C71 C72 H72B 109.3 . . ?
H72A C72 H72B 108.0 . . ?
C72 C73 C74 110.9(3) . . ?
C72 C73 H73A 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 108.0 . . ?
C73 C74 C75 112.2(2) . . ?
C73 C74 H74A 109.2 . . ?
C75 C74 H74A 109.2 . . ?
C73 C74 H74B 109.2 . . ?
C75 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
C70 C75 C74 109.7(3) . . ?
C70 C75 H75A 109.7 . . ?
C74 C75 H75A 109.7 . . ?
C70 C75 H75B 109.7 . . ?
C74 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
C21 N20 Mn1 156.27(18) . . ?
N20 C21 S22 179.1(2) . . ?
N30 Mn2 N10 105.86(7) . . ?
N30 Mn2 N9 107.26(7) . . ?
N10 Mn2 N9 105.05(7) . . ?
N30 Mn2 N11 99.35(7) . . ?
N10 Mn2 N11 119.46(6) . . ?
N9 Mn2 N11 118.45(6) . . ?
N30 Mn2 N8 175.13(7) . . ?
N10 Mn2 N8 76.10(6) . . ?
N9 Mn2 N8 76.22(6) . . ?
N11 Mn2 N8 75.88(6) . . ?
C110 N8 C90 112.77(16) . . ?
C110 N8 C100 112.41(16) . . ?
C90 N8 C100 111.97(17) . . ?
C110 N8 Mn2 106.91(12) . . ?
C90 N8 Mn2 104.11(12) . . ?
C100 N8 Mn2 108.08(12) . . ?
C91 N9 C94 105.26(16) . . ?
C91 N9 Mn2 113.55(13) . . ?
C94 N9 Mn2 140.52(14) . . ?
C101 N10 C104 106.38(18) . . ?
C101 N10 Mn2 116.58(14) . . ?
C104 N10 Mn2 137.03(15) . . ?
C111 N11 C114 105.96(17) . . ?
C111 N11 Mn2 114.99(14) . . ?
C114 N11 Mn2 138.88(14) . . ?
C95 N12 C120 125.78(17) . . ?
C95 N12 H12 117.1 . . ?
C120 N12 H12 117.1 . . ?
C105 N13 C130 122.8(2) . . ?
C105 N13 H13 118.6 . . ?
C130 N13 H13 118.6 . . ?
C115 N14 C140 124.59(18) . . ?
C115 N14 H14 117.7 . . ?
C140 N14 H14 117.7 . . ?
N8 C90 C91 108.75(16) . . ?
N8 C90 H90A 109.9 . . ?
C91 C90 H90A 109.9 . . ?
N8 C90 H90B 109.9 . . ?
C91 C90 H90B 109.9 . . ?
H90A C90 H90B 108.3 . . ?
N9 C91 C92 111.98(19) . . ?
N9 C91 C90 119.86(17) . . ?
C92 C91 C90 128.11(19) . . ?
C93 C92 C91 106.05(19) . . ?
C93 C92 H92 127.0 . . ?
C91 C92 H92 127.0 . . ?
C92 C93 C94 106.90(19) . . ?
C92 C93 H93 126.5 . . ?
C94 C93 H93 126.5 . . ?
N9 C94 C95 125.23(18) . . ?
N9 C94 C93 109.80(19) . . ?
C95 C94 C93 124.96(19) . . ?
N12 C95 C94 126.46(18) . . ?
N12 C95 H95 116.8 . . ?
C94 C95 H95 116.8 . . ?
N8 C100 C101 110.34(17) . . ?
N8 C100 H10A 109.6 . . ?
C101 C100 H10A 109.6 . . ?
N8 C100 H10B 109.6 . . ?
C101 C100 H10B 109.6 . . ?
H10A C100 H10B 108.1 . . ?
N10 C101 C102 110.8(2) . . ?
N10 C101 C100 120.04(18) . . ?
C102 C101 C100 129.0(2) . . ?
C103 C102 C101 107.0(2) . . ?
C103 C102 H102 126.5 . . ?
C101 C102 H102 126.5 . . ?
C102 C103 C104 106.6(2) . . ?
C102 C103 H103 126.7 . . ?
C104 C103 H103 126.7 . . ?
N10 C104 C105 118.4(2) . . ?
N10 C104 C103 109.2(2) . . ?
C105 C104 C103 132.4(2) . . ?
N13 C105 C104 128.5(2) . . ?
N13 C105 H105 115.7 . . ?
C104 C105 H105 115.7 . . ?
N8 C110 C111 110.37(16) . . ?
N8 C110 H11A 109.6 . . ?
C111 C110 H11A 109.6 . . ?
N8 C110 H11B 109.6 . . ?
C111 C110 H11B 109.6 . . ?
H11A C110 H11B 108.1 . . ?
N11 C111 C112 111.36(19) . . ?
N11 C111 C110 120.41(18) . . ?
C112 C111 C110 128.11(18) . . ?
C113 C112 C111 106.91(19) . . ?
C113 C112 H112 126.5 . . ?
C111 C112 H112 126.5 . . ?
C112 C113 C114 106.5(2) . . ?
C112 C113 H113 126.7 . . ?
C114 C113 H113 126.7 . . ?
C115 C114 N11 120.66(18) . . ?
C115 C114 C113 130.0(2) . . ?
N11 C114 C113 109.21(19) . . ?
N14 C115 C114 126.64(19) . . ?
N14 C115 H115 116.7 . . ?
C114 C115 H115 116.7 . . ?
N12 C120 C125 110.17(17) . . ?
N12 C120 C121 109.42(16) . . ?
C125 C120 C121 111.28(18) . . ?
N12 C120 H120 108.6 . . ?
C125 C120 H120 108.6 . . ?
C121 C120 H120 108.6 . . ?
C122 C121 C120 110.88(18) . . ?
C122 C121 H12A 109.5 . . ?
C120 C121 H12A 109.5 . . ?
C122 C121 H12B 109.5 . . ?
C120 C121 H12B 109.5 . . ?
H12A C121 H12B 108.1 . . ?
C123 C122 C121 111.18(19) . . ?
C123 C122 H12C 109.4 . . ?
C121 C122 H12C 109.4 . . ?
C123 C122 H12D 109.4 . . ?
C121 C122 H12D 109.4 . . ?
H12C C122 H12D 108.0 . . ?
C122 C123 C124 110.34(19) . . ?
C122 C123 H12E 109.6 . . ?
C124 C123 H12E 109.6 . . ?
C122 C123 H12F 109.6 . . ?
C124 C123 H12F 109.6 . . ?
H12E C123 H12F 108.1 . . ?
C123 C124 C125 111.25(19) . . ?
C123 C124 H12G 109.4 . . ?
C125 C124 H12G 109.4 . . ?
C123 C124 H12H 109.4 . . ?
C125 C124 H12H 109.4 . . ?
H12G C124 H12H 108.0 . . ?
C124 C125 C120 111.03(18) . . ?
C124 C125 H12I 109.4 . . ?
C120 C125 H12I 109.4 . . ?
C124 C125 H12J 109.4 . . ?
C120 C125 H12J 109.4 . . ?
H12I C125 H12J 108.0 . . ?
N13 C130 C135 110.7(2) . . ?
N13 C130 C131 112.2(2) . . ?
C135 C130 C131 110.5(2) . . ?
N13 C130 H130 107.8 . . ?
C135 C130 H130 107.8 . . ?
C131 C130 H130 107.8 . . ?
C130 C131 C132 109.8(2) . . ?
C130 C131 H13A 109.7 . . ?
C132 C131 H13A 109.7 . . ?
C130 C131 H13B 109.7 . . ?
C132 C131 H13B 109.7 . . ?
H13A C131 H13B 108.2 . . ?
C133 C132 C131 112.3(3) . . ?
C133 C132 H13C 109.1 . . ?
C131 C132 H13C 109.1 . . ?
C133 C132 H13D 109.1 . . ?
C131 C132 H13D 109.1 . . ?
H13C C132 H13D 107.9 . . ?
C132 C133 C134 111.9(3) . . ?
C132 C133 H13E 109.2 . . ?
C134 C133 H13E 109.2 . . ?
C132 C133 H13F 109.2 . . ?
C134 C133 H13F 109.2 . . ?
H13E C133 H13F 107.9 . . ?
C133 C134 C135 111.2(3) . . ?
C133 C134 H13G 109.4 . . ?
C135 C134 H13G 109.4 . . ?
C133 C134 H13H 109.4 . . ?
C135 C134 H13H 109.4 . . ?
H13G C134 H13H 108.0 . . ?
C130 C135 C134 111.1(2) . . ?
C130 C135 H13I 109.4 . . ?
C134 C135 H13I 109.4 . . ?
C130 C135 H13J 109.4 . . ?
C134 C135 H13J 109.4 . . ?
H13I C135 H13J 108.0 . . ?
N14 C140 C145 111.31(18) . . ?
N14 C140 C141 109.55(18) . . ?
C145 C140 C141 111.32(19) . . ?
N14 C140 H140 108.2 . . ?
C145 C140 H140 108.2 . . ?
C141 C140 H140 108.2 . . ?
C140 C141 C142 111.25(19) . . ?
C140 C141 H14A 109.4 . . ?
C142 C141 H14A 109.4 . . ?
C140 C141 H14B 109.4 . . ?
C142 C141 H14B 109.4 . . ?
H14A C141 H14B 108.0 . . ?
C143 C142 C141 112.0(2) . . ?
C143 C142 H14C 109.2 . . ?
C141 C142 H14C 109.2 . . ?
C143 C142 H14D 109.2 . . ?
C141 C142 H14D 109.2 . . ?
H14C C142 H14D 107.9 . . ?
C142 C143 C144 110.7(2) . . ?
C142 C143 H14E 109.5 . . ?
C144 C143 H14E 109.5 . . ?
C142 C143 H14F 109.5 . . ?
C144 C143 H14F 109.5 . . ?
H14E C143 H14F 108.1 . . ?
C143 C144 C145 110.9(2) . . ?
C143 C144 H14G 109.4 . . ?
C145 C144 H14G 109.4 . . ?
C143 C144 H14H 109.4 . . ?
C145 C144 H14H 109.4 . . ?
H14G C144 H14H 108.0 . . ?
C140 C145 C144 110.00(19) . . ?
C140 C145 H14I 109.7 . . ?
C144 C145 H14I 109.7 . . ?
C140 C145 H14J 109.7 . . ?
C144 C145 H14J 109.7 . . ?
H14I C145 H14J 108.2 . . ?
C31 N30 Mn2 155.35(16) . . ?
N30 C31 S32 178.47(19) . . ?
F3 C1 F2 110.1(2) . . ?
F3 C1 F1 107.5(2) . . ?
F2 C1 F1 105.8(2) . . ?
F3 C1 S1 111.57(17) . . ?
F2 C1 S1 110.45(16) . . ?
F1 C1 S1 111.22(17) . . ?
O2 S1 O3 114.94(13) . . ?
O2 S1 O1 114.55(13) . . ?
O3 S1 O1 114.34(10) . . ?
O2 S1 C1 104.33(11) . . ?
O3 S1 C1 103.83(11) . . ?
O1 S1 C1 102.79(11) . . ?
F6 C2 F5 108.9(5) . . ?
F6 C2 F4 106.2(5) . . ?
F5 C2 F4 103.4(5) . . ?
F6 C2 S2 112.4(4) . . ?
F5 C2 S2 115.0(5) . . ?
F4 C2 S2 110.3(4) . . ?
O5 S2 O4 119.1(5) . . ?
O5 S2 O6 112.3(4) . . ?
O4 S2 O6 111.1(4) . . ?
O5 S2 C2 105.5(3) . . ?
O4 S2 C2 103.7(4) . . ?
O6 S2 C2 103.4(3) . . ?
F6B C2B F5B 110.9(9) . . ?
F6B C2B F4B 105.8(9) . . ?
F5B C2B F4B 106.2(10) . . ?
F6B C2B S2B 112.8(7) . . ?
F5B C2B S2B 112.9(7) . . ?
F4B C2B S2B 107.6(8) . . ?
O5B S2B O4B 117.7(6) . . ?
O5B S2B O6B 110.4(7) . . ?
O4B S2B O6B 112.9(7) . . ?
O5B S2B C2B 107.8(5) . . ?
O4B S2B C2B 105.3(6) . . ?
O6B S2B C2B 101.1(7) . . ?
C12 C10 C11 119.9(3) 3_576 . ?
C12 C10 H10 120.1 3_576 . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C10 120.0(3) . 3_576 ?
C11 C12 H12K 120.0 . . ?
C10 C12 H12K 120.0 3_576 . ?

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
N20 Mn1 N1 C20 125.6(8) . . . . ?
N4 Mn1 N1 C20 -143.54(14) . . . . ?
N2 Mn1 N1 C20 -30.18(13) . . . . ?
N3 Mn1 N1 C20 90.85(13) . . . . ?
N20 Mn1 N1 C30 6.1(9) . . . . ?
N4 Mn1 N1 C30 97.01(14) . . . . ?
N2 Mn1 N1 C30 -149.62(14) . . . . ?
N3 Mn1 N1 C30 -28.60(13) . . . . ?
N20 Mn1 N1 C40 -114.8(8) . . . . ?
N4 Mn1 N1 C40 -23.93(14) . . . . ?
N2 Mn1 N1 C40 89.43(15) . . . . ?
N3 Mn1 N1 C40 -149.54(15) . . . . ?
N20 Mn1 N2 C22 -164.40(14) . . . . ?
N4 Mn1 N2 C22 83.70(15) . . . . ?
N3 Mn1 N2 C22 -52.47(16) . . . . ?
N1 Mn1 N2 C22 13.58(14) . . . . ?
N20 Mn1 N2 C25 27.4(2) . . . . ?
N4 Mn1 N2 C25 -84.5(2) . . . . ?
N3 Mn1 N2 C25 139.3(2) . . . . ?
N1 Mn1 N2 C25 -154.6(2) . . . . ?
N20 Mn1 N3 C32 -160.14(14) . . . . ?
N4 Mn1 N3 C32 -47.24(16) . . . . ?
N2 Mn1 N3 C32 84.19(15) . . . . ?
N1 Mn1 N3 C32 17.14(14) . . . . ?
N20 Mn1 N3 C35 10.5(2) . . . . ?
N4 Mn1 N3 C35 123.42(19) . . . . ?
N2 Mn1 N3 C35 -105.1(2) . . . . ?
N1 Mn1 N3 C35 -172.2(2) . . . . ?
N20 Mn1 N4 C41 -175.30(16) . . . . ?
N2 Mn1 N4 C41 -60.95(17) . . . . ?
N3 Mn1 N4 C41 73.29(17) . . . . ?
N1 Mn1 N4 C41 9.54(16) . . . . ?
N20 Mn1 N4 C44 10.3(2) . . . . ?
N2 Mn1 N4 C44 124.7(2) . . . . ?
N3 Mn1 N4 C44 -101.1(2) . . . . ?
N1 Mn1 N4 C44 -164.8(2) . . . . ?
C30 N1 C20 C22 157.02(16) . . . . ?
C40 N1 C20 C22 -74.4(2) . . . . ?
Mn1 N1 C20 C22 41.24(18) . . . . ?
C25 N2 C22 C23 -0.4(2) . . . . ?
Mn1 N2 C22 C23 -172.63(15) . . . . ?
C25 N2 C22 C20 178.73(19) . . . . ?
Mn1 N2 C22 C20 6.5(2) . . . . ?
N1 C20 C22 N2 -35.3(3) . . . . ?
N1 C20 C22 C23 143.8(2) . . . . ?
N2 C22 C23 C24 0.4(3) . . . . ?
C20 C22 C23 C24 -178.6(2) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C22 N2 C25 C26 -176.4(2) . . . . ?
Mn1 N2 C25 C26 -7.6(4) . . . . ?
C22 N2 C25 C24 0.3(2) . . . . ?
Mn1 N2 C25 C24 169.10(18) . . . . ?
C23 C24 C25 C26 176.7(2) . . . . ?
C23 C24 C25 N2 0.0(3) . . . . ?
C50 N5 C26 C25 177.8(2) . . . . ?
N2 C25 C26 N5 -4.3(4) . . . . ?
C24 C25 C26 N5 179.6(2) . . . . ?
C20 N1 C30 C32 -78.7(2) . . . . ?
C40 N1 C30 C32 152.67(17) . . . . ?
Mn1 N1 C30 C32 35.26(19) . . . . ?
C35 N3 C32 C33 0.2(2) . . . . ?
Mn1 N3 C32 C33 173.62(14) . . . . ?
C35 N3 C32 C30 -175.62(18) . . . . ?
Mn1 N3 C32 C30 -2.2(2) . . . . ?
N1 C30 C32 N3 -24.4(3) . . . . ?
N1 C30 C32 C33 160.5(2) . . . . ?
N3 C32 C33 C34 -0.6(2) . . . . ?
C30 C32 C33 C34 174.8(2) . . . . ?
C32 C33 C34 C35 0.7(2) . . . . ?
C32 N3 C35 C36 -176.43(18) . . . . ?
Mn1 N3 C35 C36 12.3(3) . . . . ?
C32 N3 C35 C34 0.2(2) . . . . ?
Mn1 N3 C35 C34 -171.08(15) . . . . ?
C33 C34 C35 C36 175.4(2) . . . . ?
C33 C34 C35 N3 -0.6(2) . . . . ?
C60 N6 C36 C35 -176.7(2) . . . . ?
N3 C35 C36 N6 -178.7(2) . . . . ?
C34 C35 C36 N6 5.6(4) . . . . ?
C20 N1 C40 C41 147.74(19) . . . . ?
C30 N1 C40 C41 -83.7(2) . . . . ?
Mn1 N1 C40 C41 33.8(2) . . . . ?
C44 N4 C41 C42 0.1(3) . . . . ?
Mn1 N4 C41 C42 -175.95(15) . . . . ?
C44 N4 C41 C40 -176.5(2) . . . . ?
Mn1 N4 C41 C40 7.5(3) . . . . ?
N1 C40 C41 N4 -29.8(3) . . . . ?
N1 C40 C41 C42 154.3(2) . . . . ?
N4 C41 C42 C43 -0.3(3) . . . . ?
C40 C41 C42 C43 175.9(2) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C41 N4 C44 C43 0.1(3) . . . . ?
Mn1 N4 C44 C43 174.90(17) . . . . ?
C41 N4 C44 C45 -179.3(2) . . . . ?
Mn1 N4 C44 C45 -4.5(3) . . . . ?
C42 C43 C44 N4 -0.3(3) . . . . ?
C42 C43 C44 C45 179.0(3) . . . . ?
C70 N7 C45 C44 174.7(2) . . . . ?
N4 C44 C45 N7 174.7(2) . . . . ?
C43 C44 C45 N7 -4.5(4) . . . . ?
C26 N5 C50 C51 117.1(3) . . . . ?
C26 N5 C50 C55 -120.2(3) . . . . ?
N5 C50 C51 C52 179.5(2) . . . . ?
C55 C50 C51 C52 57.7(3) . . . . ?
C50 C51 C52 C53 -57.0(4) . . . . ?
C51 C52 C53 C54 55.6(4) . . . . ?
C52 C53 C54 C55 -54.6(4) . . . . ?
N5 C50 C55 C54 -179.0(2) . . . . ?
C51 C50 C55 C54 -56.5(3) . . . . ?
C53 C54 C55 C50 54.8(4) . . . . ?
C36 N6 C60 C61 -126.7(2) . . . . ?
C36 N6 C60 C65 109.1(2) . . . . ?
N6 C60 C61 C62 179.97(18) . . . . ?
C65 C60 C61 C62 -56.2(3) . . . . ?
C60 C61 C62 C63 56.2(3) . . . . ?
C61 C62 C63 C64 -56.7(3) . . . . ?
C62 C63 C64 C65 57.4(3) . . . . ?
N6 C60 C65 C64 -179.38(18) . . . . ?
C61 C60 C65 C64 56.7(2) . . . . ?
C63 C64 C65 C60 -57.5(3) . . . . ?
C45 N7 C70 C71 -102.9(3) . . . . ?
C45 N7 C70 C75 133.0(2) . . . . ?
N7 C70 C71 C72 178.7(2) . . . . ?
C75 C70 C71 C72 -57.1(3) . . . . ?
C70 C71 C72 C73 56.6(4) . . . . ?
C71 C72 C73 C74 -56.0(4) . . . . ?
C72 C73 C74 C75 55.9(4) . . . . ?
N7 C70 C75 C74 -179.9(2) . . . . ?
C71 C70 C75 C74 56.4(3) . . . . ?
C73 C74 C75 C70 -55.7(3) . . . . ?
N4 Mn1 N20 C21 -80.3(4) . . . . ?
N2 Mn1 N20 C21 164.6(4) . . . . ?
N3 Mn1 N20 C21 43.5(4) . . . . ?
N1 Mn1 N20 C21 9.4(11) . . . . ?
Mn1 N20 C21 S22 165(100) . . . . ?
N30 Mn2 N8 C110 16.2(8) . . . . ?
N10 Mn2 N8 C110 -98.02(13) . . . . ?
N9 Mn2 N8 C110 152.34(13) . . . . ?
N11 Mn2 N8 C110 27.77(12) . . . . ?
N30 Mn2 N8 C90 -103.3(8) . . . . ?
N10 Mn2 N8 C90 142.40(14) . . . . ?
N9 Mn2 N8 C90 32.77(13) . . . . ?
N11 Mn2 N8 C90 -91.81(13) . . . . ?
N30 Mn2 N8 C100 137.5(7) . . . . ?
N10 Mn2 N8 C100 23.20(13) . . . . ?
N9 Mn2 N8 C100 -86.44(13) . . . . ?
N11 Mn2 N8 C100 148.99(14) . . . . ?
N30 Mn2 N9 C91 160.37(14) . . . . ?
N10 Mn2 N9 C91 -87.30(15) . . . . ?
N11 Mn2 N9 C91 49.16(16) . . . . ?
N8 Mn2 N9 C91 -16.09(14) . . . . ?
N30 Mn2 N9 C94 -30.9(2) . . . . ?
N10 Mn2 N9 C94 81.4(2) . . . . ?
N11 Mn2 N9 C94 -142.1(2) . . . . ?
N8 Mn2 N9 C94 152.6(2) . . . . ?
N30 Mn2 N10 C101 174.06(15) . . . . ?
N9 Mn2 N10 C101 60.74(16) . . . . ?
N11 Mn2 N10 C101 -75.18(16) . . . . ?
N8 Mn2 N10 C101 -10.56(15) . . . . ?
N30 Mn2 N10 C104 -7.0(2) . . . . ?
N9 Mn2 N10 C104 -120.3(2) . . . . ?
N11 Mn2 N10 C104 103.8(2) . . . . ?
N8 Mn2 N10 C104 168.4(2) . . . . ?
N30 Mn2 N11 C111 163.57(13) . . . . ?
N10 Mn2 N11 C111 49.30(15) . . . . ?
N9 Mn2 N11 C111 -80.88(14) . . . . ?
N8 Mn2 N11 C111 -15.44(13) . . . . ?
N30 Mn2 N11 C114 -10.8(2) . . . . ?
N10 Mn2 N11 C114 -125.10(18) . . . . ?
N9 Mn2 N11 C114 104.72(19) . . . . ?
N8 Mn2 N11 C114 170.2(2) . . . . ?
C110 N8 C90 C91 -158.97(17) . . . . ?
C100 N8 C90 C91 73.1(2) . . . . ?
Mn2 N8 C90 C91 -43.45(18) . . . . ?
C94 N9 C91 C92 0.7(2) . . . . ?
Mn2 N9 C91 C92 173.29(14) . . . . ?
C94 N9 C91 C90 -177.12(18) . . . . ?
Mn2 N9 C91 C90 -4.5(2) . . . . ?
N8 C90 C91 N9 35.3(3) . . . . ?
N8 C90 C91 C92 -142.2(2) . . . . ?
N9 C91 C92 C93 -0.7(3) . . . . ?
C90 C91 C92 C93 176.9(2) . . . . ?
C91 C92 C93 C94 0.3(3) . . . . ?
C91 N9 C94 C95 178.3(2) . . . . ?
Mn2 N9 C94 C95 9.0(3) . . . . ?
C91 N9 C94 C93 -0.5(2) . . . . ?
Mn2 N9 C94 C93 -169.76(16) . . . . ?
C92 C93 C94 N9 0.1(3) . . . . ?
C92 C93 C94 C95 -178.7(2) . . . . ?
C120 N12 C95 C94 -177.8(2) . . . . ?
N9 C94 C95 N12 5.6(3) . . . . ?
C93 C94 C95 N12 -175.8(2) . . . . ?
C110 N8 C100 C101 86.1(2) . . . . ?
C90 N8 C100 C101 -145.72(18) . . . . ?
Mn2 N8 C100 C101 -31.6(2) . . . . ?
C104 N10 C101 C102 0.4(2) . . . . ?
Mn2 N10 C101 C102 179.66(15) . . . . ?
C104 N10 C101 C100 175.92(19) . . . . ?
Mn2 N10 C101 C100 -4.8(3) . . . . ?
N8 C100 C101 N10 26.2(3) . . . . ?
N8 C100 C101 C102 -159.2(2) . . . . ?
N10 C101 C102 C103 -0.2(3) . . . . ?
C100 C101 C102 C103 -175.2(2) . . . . ?
C101 C102 C103 C104 -0.1(3) . . . . ?
C101 N10 C104 C105 179.3(2) . . . . ?
Mn2 N10 C104 C105 0.3(3) . . . . ?
C101 N10 C104 C103 -0.4(2) . . . . ?
Mn2 N10 C104 C103 -179.48(17) . . . . ?
C102 C103 C104 N10 0.3(3) . . . . ?
C102 C103 C104 C105 -179.4(2) . . . . ?
C130 N13 C105 C104 -174.8(2) . . . . ?
N10 C104 C105 N13 -176.2(2) . . . . ?
C103 C104 C105 N13 3.5(5) . . . . ?
C90 N8 C110 C111 78.5(2) . . . . ?
C100 N8 C110 C111 -153.78(17) . . . . ?
Mn2 N8 C110 C111 -35.34(18) . . . . ?
C114 N11 C111 C112 -0.4(2) . . . . ?
Mn2 N11 C111 C112 -176.58(14) . . . . ?
C114 N11 C111 C110 176.04(17) . . . . ?
Mn2 N11 C111 C110 -0.1(2) . . . . ?
N8 C110 C111 N11 26.0(2) . . . . ?
N8 C110 C111 C112 -158.2(2) . . . . ?
N11 C111 C112 C113 0.9(3) . . . . ?
C110 C111 C112 C113 -175.2(2) . . . . ?
C111 C112 C113 C114 -1.0(3) . . . . ?
C111 N11 C114 C115 176.56(18) . . . . ?
Mn2 N11 C114 C115 -8.7(3) . . . . ?
C111 N11 C114 C113 -0.3(2) . . . . ?
Mn2 N11 C114 C113 174.45(15) . . . . ?
C112 C113 C114 C115 -175.6(2) . . . . ?
C112 C113 C114 N11 0.8(2) . . . . ?
C140 N14 C115 C114 176.9(2) . . . . ?
N11 C114 C115 N14 178.6(2) . . . . ?
C113 C114 C115 N14 -5.3(4) . . . . ?
C95 N12 C120 C125 -118.6(2) . . . . ?
C95 N12 C120 C121 118.7(2) . . . . ?
N12 C120 C121 C122 176.81(17) . . . . ?
C125 C120 C121 C122 54.8(2) . . . . ?
C120 C121 C122 C123 -56.0(2) . . . . ?
C121 C122 C123 C124 57.0(2) . . . . ?
C122 C123 C124 C125 -57.1(3) . . . . ?
C123 C124 C125 C120 56.3(2) . . . . ?
N12 C120 C125 C124 -176.52(17) . . . . ?
C121 C120 C125 C124 -55.0(2) . . . . ?
C105 N13 C130 C135 114.8(3) . . . . ?
C105 N13 C130 C131 -121.3(3) . . . . ?
N13 C130 C131 C132 179.7(2) . . . . ?
C135 C130 C131 C132 -56.2(3) . . . . ?
C130 C131 C132 C133 54.8(3) . . . . ?
C131 C132 C133 C134 -54.1(4) . . . . ?
C132 C133 C134 C135 54.4(4) . . . . ?
N13 C130 C135 C134 -177.2(2) . . . . ?
C131 C130 C135 C134 57.9(3) . . . . ?
C133 C134 C135 C130 -56.4(3) . . . . ?
C115 N14 C140 C145 102.1(2) . . . . ?
C115 N14 C140 C141 -134.3(2) . . . . ?
N14 C140 C141 C142 -178.50(18) . . . . ?
C145 C140 C141 C142 -55.0(2) . . . . ?
C140 C141 C142 C143 54.1(3) . . . . ?
C141 C142 C143 C144 -55.0(3) . . . . ?
C142 C143 C144 C145 56.9(3) . . . . ?
N14 C140 C145 C144 179.28(19) . . . . ?
C141 C140 C145 C144 56.7(3) . . . . ?
C143 C144 C145 C140 -57.7(3) . . . . ?
N10 Mn2 N30 C31 70.1(4) . . . . ?
N9 Mn2 N30 C31 -178.1(4) . . . . ?
N11 Mn2 N30 C31 -54.3(4) . . . . ?
N8 Mn2 N30 C31 -43.0(10) . . . . ?
Mn2 N30 C31 S32 -141(8) . . . . ?
F3 C1 S1 O2 -176.9(2) . . . . ?
F2 C1 S1 O2 60.2(2) . . . . ?
F1 C1 S1 O2 -56.9(2) . . . . ?
F3 C1 S1 O3 62.3(2) . . . . ?
F2 C1 S1 O3 -60.5(2) . . . . ?
F1 C1 S1 O3 -177.63(17) . . . . ?
F3 C1 S1 O1 -57.1(2) . . . . ?
F2 C1 S1 O1 -179.94(19) . . . . ?
F1 C1 S1 O1 62.95(19) . . . . ?
F6 C2 S2 O5 176.6(5) . . . . ?
F5 C2 S2 O5 51.3(6) . . . . ?
F4 C2 S2 O5 -65.1(5) . . . . ?
F6 C2 S2 O4 -57.4(6) . . . . ?
F5 C2 S2 O4 177.2(5) . . . . ?
F4 C2 S2 O4 60.8(5) . . . . ?
F6 C2 S2 O6 58.6(6) . . . . ?
F5 C2 S2 O6 -66.7(6) . . . . ?
F4 C2 S2 O6 176.9(4) . . . . ?
F6B C2B S2B O5B 179.0(9) . . . . ?
F5B C2B S2B O5B 52.2(11) . . . . ?
F4B C2B S2B O5B -64.7(10) . . . . ?
F6B C2B S2B O4B -54.6(11) . . . . ?
F5B C2B S2B O4B 178.6(9) . . . . ?
F4B C2B S2B O4B 61.7(10) . . . . ?
F6B C2B S2B O6B 63.1(10) . . . . ?
F5B C2B S2B O6B -63.7(10) . . . . ?
F4B C2B S2B O6B 179.4(9) . . . . ?
C12 C10 C11 C12 -0.1(5) 3_576 . . . ?
C10 C11 C12 C10 0.1(5) . . . 3_576 ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        68.12
_diffrn_measured_fraction_theta_full 0.970
_diffrn_standards_number         16070
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?

_refine_diff_density_max         0.444
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.057

_platon_squeeze_details          
; 
There were a total of 34 electrons squeezed out per asymmetric 
unit.  This corresponds to a single diethylether molecule in each asymmetric 
unit. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.236 0.259 0.506 173 34 ' '
2 0.236 0.241 1.006 173 34 ' '
3 0.764 0.741 0.494 173 34 ' '
4 0.764 0.759 0.994 173 34 ' '

# start Validation Reply Form
_vrf_CHEMW03_cc72das-sr          
;
PROBLEM: The ratio of given/expected molecular weight as
RESPONSE: Solvent molecules(benzene) were squeezed out of the unit cell. 
The atoms were not removed from the formula to more accurately represent 
the composition of the crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cc66das-sr
_database_code_depnum_ccdc_archive 'CCDC 1049542'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014

_chemical_name_systematic        
; 
? 
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H51 Mn N8 O, C F3 O3 S, C4 H8 O'
_chemical_formula_sum            'C42 H60 F3 Mn N8 O5 S'
_chemical_formula_structural     ?
_chemical_formula_weight         827.48

_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   15.0279(13)
_cell_length_b                   23.222(2)
_cell_length_c                   26.969(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9411.6(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    5004
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      52.87
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             3478
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.722
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.104
_exptl_crystal_id                cc66das-sr

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) 
with the (3, -1, 4) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    3.154
_shelx_estimated_absorpt_T_min   0.209
_shelx_estimated_absorpt_T_max   0.735
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.2452
_exptl_absorpt_correction_T_max  0.8102
_exptl_absorpt_process_details   'SHELXTL/XPREP V2013/3 (Bruker, 2013)'

_exptl_special_details           
; 
One distinct cell was identified using APEX2 (Bruker, 2013).  Thirty 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2013) then corrected for absorption by 
integration using SHELXTL/XPREP V2013/3 (Bruker, 2013) before using 
SAINT/SADABS v2012/1 (Bruker, 2012) to sort, merge, and scale 
the combined data.  No decay correction was applied. 
;

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_wavelength_id  cc66das-sr
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source                   ?
_diffrn_standards_number         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8372

_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.1370
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.277
_diffrn_reflns_theta_max         68.324
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             8372
_reflns_number_gt                6071
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 V2013.10-0 (Bruker, 2013)'

_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2013/3, SADABS V2012/1, TWINABS V2012/1 
(Bruker, 2012 & 2013) 
;
_computing_structure_solution    'SHELX-2013-4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELX-2013-4 (Sheldrick, 2013)'
_computing_molecular_graphics    
; 
SHELXTL v2013-4 (Bruker, 2013), CrystalMaker v2.7.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V2013-1 (Bruker, 2013)'

_refine_special_details          
; 
Structure was phased by direct methods (Sheldrick, 2008).  Systematic 
conditions suggested the unambiguous space group. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F².  The 
final map had no other significant features.  A final analysis of 
variance between observed and calculated structure factors showed little 
dependence on amplitude and resolution. 
 
For the data crystal, mean I/σ(I) was less than 1 for reflections beyond 
0.98Å resolution.  Reflections between 0.98 and 0.83Å resolution were used 
for least-squares refinement to improve the data-to-variable ratio at the 
expense of agreement factors. 
 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0786P)²+4.3486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8372
_refine_ls_number_parameters     903
_refine_ls_number_restraints     1691
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1785
_refine_ls_wR_factor_gt          0.1634
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.056
_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
Mn1 Mn 0.29848(4) 1.03702(2) 0.28209(2) 0.04630(18) Uani 1 1 d D . . . .
N10 N 0.2151(11) 0.9836(6) 0.3251(7) 0.047(3) Uani 0.69(7) 1 d D U P A 1
C11 C 0.1534(11) 0.9848(13) 0.3519(8) 0.050(3) Uani 0.69(7) 1 d D U P A 1
O12 O 0.0875(11) 0.9859(7) 0.3765(10) 0.075(3) Uani 0.69(7) 1 d D U P A 1
N10B N 0.223(2) 0.9901(15) 0.3341(12) 0.051(4) Uani 0.31(7) 1 d D U P A 2
C11B C 0.161(3) 0.984(3) 0.3594(15) 0.052(4) Uani 0.31(7) 1 d D U P A 2
O12B O 0.105(2) 0.9797(15) 0.3907(13) 0.068(5) Uani 0.31(7) 1 d D U P A 2
N1 N 0.3796(2) 1.09591(13) 0.23025(11) 0.0532(8) Uani 1 1 d D . . . .
N3 N 0.4298(2) 1.03808(12) 0.31592(11) 0.0510(11) Uani 0.972(9) 1 d D . P A .
N4 N 0.23647(19) 1.12119(12) 0.28676(10) 0.0462(7) Uani 1 1 d . . . . .
N7 N 0.0933(2) 1.14643(13) 0.39417(11) 0.0495(7) Uani 1 1 d D . . . .
H7 H 0.059(3) 1.177(2) 0.3882(16) 0.074 Uiso 1 1 d . U . . .
C20 C 0.4242(4) 1.0577(3) 0.1936(2) 0.0547(18) Uani 0.752(6) 1 d D U P A 1
H20A H 0.4764 1.0388 0.2090 0.066 Uiso 0.752(6) 1 calc R U P A 1
H20B H 0.4448 1.0804 0.1648 0.066 Uiso 0.752(6) 1 calc R U P A 1
C21 C 0.3578(5) 1.0130(4) 0.1772(2) 0.0567(16) Uani 0.752(6) 1 d D U P A 1
N2 N 0.2934(4) 0.9947(3) 0.20921(17) 0.0508(15) Uani 0.752(6) 1 d D U P A 1
C22 C 0.3521(4) 0.9862(3) 0.1315(2) 0.0630(16) Uani 0.752(6) 1 d D U P A 1
H22A H 0.3884 0.9936 0.1034 0.076 Uiso 0.752(6) 1 calc R U P A 1
C23 C 0.2844(5) 0.9470(3) 0.1344(2) 0.0643(15) Uani 0.752(6) 1 d D U P A 1
H23A H 0.2641 0.9223 0.1087 0.077 Uiso 0.752(6) 1 calc R U P A 1
C24 C 0.2511(5) 0.9504(4) 0.1826(2) 0.0563(13) Uani 0.752(6) 1 d D U P A 1
C25 C 0.1844(4) 0.9146(3) 0.1996(2) 0.0608(14) Uani 0.752(6) 1 d D U P A 1
H25A H 0.1599 0.8892 0.1755 0.073 Uiso 0.752(6) 1 calc R U P A 1
N5 N 0.1503(3) 0.9106(2) 0.24402(17) 0.0605(12) Uani 0.752(6) 1 d D U P A 1
H5 H 0.1705 0.9339 0.2672 0.073 Uiso 0.752(6) 1 calc R U P A 1
C50 C 0.0802(4) 0.8693(2) 0.2574(2) 0.0635(14) Uani 0.752(6) 1 d D U P A 1
H50A H 0.0750 0.8438 0.2277 0.076 Uiso 0.752(6) 1 calc R U P A 1
C51 C 0.1072(4) 0.8303(3) 0.2974(3) 0.0813(17) Uani 0.752(6) 1 d D U P A 1
H51A H 0.1245 0.8533 0.3267 0.098 Uiso 0.752(6) 1 calc R U P A 1
H51B H 0.1598 0.8079 0.2866 0.098 Uiso 0.752(6) 1 calc R U P A 1
C52 C 0.0327(5) 0.7890(3) 0.3117(3) 0.089(2) Uani 0.752(6) 1 d D U P A 1
H52A H 0.0265 0.7593 0.2856 0.107 Uiso 0.752(6) 1 calc R U P A 1
H52B H 0.0490 0.7692 0.3430 0.107 Uiso 0.752(6) 1 calc R U P A 1
C53 C -0.0552(5) 0.8191(4) 0.3186(3) 0.0840(18) Uani 0.752(6) 1 d D U P A 1
H53A H -0.1022 0.7900 0.3245 0.101 Uiso 0.752(6) 1 calc R U P A 1
H53B H -0.0519 0.8442 0.3483 0.101 Uiso 0.752(6) 1 calc R U P A 1
C54 C -0.0795(4) 0.8540(3) 0.2756(3) 0.0806(17) Uani 0.752(6) 1 d D U P A 1
H54A H -0.1355 0.8747 0.2828 0.097 Uiso 0.752(6) 1 calc R U P A 1
H54B H -0.0906 0.8282 0.2470 0.097 Uiso 0.752(6) 1 calc R U P A 1
C55 C -0.0090(4) 0.8971(3) 0.2615(3) 0.0796(18) Uani 0.752(6) 1 d D U P A 1
H55A H -0.0248 0.9150 0.2294 0.095 Uiso 0.752(6) 1 calc R U P A 1
H55B H -0.0067 0.9279 0.2868 0.095 Uiso 0.752(6) 1 calc R U P A 1
C20B C 0.4046(14) 1.0626(8) 0.1846(7) 0.055(3) Uani 0.248(6) 1 d D U P A 2
H20C H 0.4651 1.0466 0.1889 0.066 Uiso 0.248(6) 1 calc R U P A 2
H20D H 0.4060 1.0891 0.1559 0.066 Uiso 0.248(6) 1 calc R U P A 2
C21B C 0.3404(19) 1.0142(11) 0.1739(6) 0.055(2) Uani 0.248(6) 1 d D U P A 2
N2B N 0.3040(15) 0.9868(9) 0.2138(5) 0.054(3) Uani 0.248(6) 1 d D U P A 2
C22B C 0.3223(14) 0.9839(10) 0.1309(5) 0.060(2) Uani 0.248(6) 1 d D U P A 2
H22B H 0.3494 0.9895 0.0995 0.072 Uiso 0.248(6) 1 calc R U P A 2
C23B C 0.2576(14) 0.9440(10) 0.1423(6) 0.062(3) Uani 0.248(6) 1 d D U P A 2
H23B H 0.2311 0.9170 0.1203 0.075 Uiso 0.248(6) 1 calc R U P A 2
C24B C 0.2388(17) 0.9513(13) 0.1925(6) 0.058(2) Uani 0.248(6) 1 d D U P A 2
C25B C 0.1740(13) 0.9232(8) 0.2194(7) 0.063(3) Uani 0.248(6) 1 d D U P A 2
H25B H 0.1719 0.9329 0.2536 0.075 Uiso 0.248(6) 1 calc R U P A 2
N5B N 0.1150(8) 0.8854(5) 0.2049(5) 0.068(2) Uani 0.248(6) 1 d D U P A 2
H5B H 0.1092 0.8766 0.1733 0.081 Uiso 0.248(6) 1 calc R U P A 2
C50B C 0.0588(10) 0.8578(7) 0.2423(6) 0.072(2) Uani 0.248(6) 1 d D U P A 2
H50B H 0.0163 0.8343 0.2222 0.087 Uiso 0.248(6) 1 calc R U P A 2
C51B C 0.1104(10) 0.8142(7) 0.2701(8) 0.075(3) Uani 0.248(6) 1 d D U P A 2
H51C H 0.1494 0.8334 0.2946 0.089 Uiso 0.248(6) 1 calc R U P A 2
H51D H 0.1484 0.7920 0.2470 0.089 Uiso 0.248(6) 1 calc R U P A 2
C52B C 0.0471(13) 0.7739(7) 0.2965(9) 0.078(3) Uani 0.248(6) 1 d D U P A 2
H52C H 0.0194 0.7482 0.2716 0.094 Uiso 0.248(6) 1 calc R U P A 2
H52D H 0.0817 0.7495 0.3196 0.094 Uiso 0.248(6) 1 calc R U P A 2
C53B C -0.0250(15) 0.8034(9) 0.3249(8) 0.080(3) Uani 0.248(6) 1 d D U P A 2
H53C H -0.0706 0.7745 0.3340 0.096 Uiso 0.248(6) 1 calc R U P A 2
H53D H 0.0006 0.8187 0.3561 0.096 Uiso 0.248(6) 1 calc R U P A 2
C54B C -0.0687(11) 0.8508(9) 0.2982(9) 0.079(3) Uani 0.248(6) 1 d D U P A 2
H54C H -0.1077 0.8722 0.3214 0.095 Uiso 0.248(6) 1 calc R U P A 2
H54D H -0.1064 0.8348 0.2715 0.095 Uiso 0.248(6) 1 calc R U P A 2
C55B C -0.0008(13) 0.8923(7) 0.2757(8) 0.076(3) Uani 0.248(6) 1 d D U P A 2
H55C H -0.0316 0.9227 0.2565 0.091 Uiso 0.248(6) 1 calc R U P A 2
H55D H 0.0345 0.9109 0.3022 0.091 Uiso 0.248(6) 1 calc R U P A 2
C30 C 0.4480(6) 1.1227(2) 0.2618(3) 0.0605(11) Uani 0.972(9) 1 d D U P A 1
H30A H 0.4972 1.1371 0.2408 0.073 Uiso 0.972(9) 1 calc R U P A 1
H30B H 0.4220 1.1559 0.2797 0.073 Uiso 0.972(9) 1 calc R U P A 1
C31 C 0.4827(3) 1.0806(2) 0.29762(18) 0.0598(10) Uani 0.972(9) 1 d D U P A 1
C32 C 0.5686(3) 1.0777(2) 0.3180(2) 0.0733(14) Uani 0.972(9) 1 d D U P A 1
H32A H 0.6172 1.1023 0.3105 0.088 Uiso 0.972(9) 1 calc R U P A 1
C33 C 0.5690(3) 1.0324(2) 0.3508(2) 0.0748(13) Uani 0.972(9) 1 d D U P A 1
H33A H 0.6176 1.0198 0.3706 0.090 Uiso 0.972(9) 1 calc R U P A 1
C34 C 0.4823(3) 1.0082(2) 0.3494(2) 0.0614(11) Uani 0.972(9) 1 d D U P A 1
C35 C 0.4571(3) 0.9604(3) 0.3764(2) 0.0652(11) Uani 0.972(9) 1 d D U P A 1
H35A H 0.5021 0.9426 0.3958 0.078 Uiso 0.972(9) 1 calc R U P A 1
N6 N 0.3783(3) 0.93695(18) 0.37817(18) 0.0635(11) Uani 0.972(9) 1 d D U P A 1
H6 H 0.336(4) 0.948(2) 0.357(2) 0.095 Uiso 0.972(9) 1 d . U P A 1
C60 C 0.3555(3) 0.8847(2) 0.40683(18) 0.0650(11) Uani 0.972(9) 1 d D U P A 1
H60A H 0.4115 0.8682 0.4209 0.078 Uiso 0.972(9) 1 calc R U P A 1
C61 C 0.3153(4) 0.8414(2) 0.37228(19) 0.0694(13) Uani 0.972(9) 1 d D U P A 1
H61A H 0.3597 0.8306 0.3468 0.083 Uiso 0.972(9) 1 calc R U P A 1
H61B H 0.2637 0.8589 0.3552 0.083 Uiso 0.972(9) 1 calc R U P A 1
C62 C 0.2849(4) 0.7873(2) 0.3997(2) 0.0810(15) Uani 0.972(9) 1 d D U P A 1
H62A H 0.2545 0.7612 0.3761 0.097 Uiso 0.972(9) 1 calc R U P A 1
H62B H 0.3376 0.7669 0.4129 0.097 Uiso 0.972(9) 1 calc R U P A 1
C63 C 0.2230(4) 0.8015(3) 0.4415(2) 0.0864(15) Uani 0.972(9) 1 d D U P A 1
H63A H 0.2080 0.7659 0.4598 0.104 Uiso 0.972(9) 1 calc R U P A 1
H63B H 0.1672 0.8178 0.4280 0.104 Uiso 0.972(9) 1 calc R U P A 1
C64 C 0.2648(5) 0.8440(3) 0.4764(2) 0.0915(16) Uani 0.972(9) 1 d D U P A 1
H64A H 0.3174 0.8262 0.4924 0.110 Uiso 0.972(9) 1 calc R U P A 1
H64B H 0.2217 0.8541 0.5027 0.110 Uiso 0.972(9) 1 calc R U P A 1
C65 C 0.2938(5) 0.8993(2) 0.44891(19) 0.0861(15) Uani 0.972(9) 1 d D U P A 1
H65A H 0.2406 0.9193 0.4358 0.103 Uiso 0.972(9) 1 calc R U P A 1
H65B H 0.3242 0.9255 0.4723 0.103 Uiso 0.972(9) 1 calc R U P A 1
C30B C 0.451(19) 1.120(6) 0.261(11) 0.062(4) Uani 0.028(9) 1 d D U P A 2
H30C H 0.4998 1.1334 0.2397 0.074 Uiso 0.028(9) 1 calc R U P A 2
H30D H 0.4277 1.1535 0.2797 0.074 Uiso 0.028(9) 1 calc R U P A 2
C31B C 0.488(7) 1.078(6) 0.297(3) 0.064(3) Uani 0.028(9) 1 d D U P A 2
C32B C 0.558(7) 1.086(6) 0.331(5) 0.068(3) Uani 0.028(9) 1 d D U P A 2
H32B H 0.6038 1.1146 0.3285 0.082 Uiso 0.028(9) 1 calc R U P A 2
C33B C 0.549(9) 1.045(6) 0.367(4) 0.069(3) Uani 0.028(9) 1 d D U P A 2
H33B H 0.5842 1.0411 0.3961 0.082 Uiso 0.028(9) 1 calc R U P A 2
C34B C 0.476(7) 1.010(6) 0.353(6) 0.067(3) Uani 0.028(9) 1 d D U P A 2
C35B C 0.449(6) 0.962(7) 0.378(7) 0.064(3) Uani 0.028(9) 1 d D U P A 2
H35B H 0.4954 0.9378 0.3909 0.077 Uiso 0.028(9) 1 calc R U P A 2
N6B N 0.368(6) 0.945(4) 0.387(6) 0.066(3) Uani 0.028(9) 1 d D U P A 2
H6B H 0.3244 0.9669 0.3764 0.079 Uiso 0.028(9) 1 calc R U P A 2
C60B C 0.344(6) 0.891(4) 0.413(4) 0.072(2) Uani 0.028(9) 1 d D U P A 2
H60B H 0.3909 0.8822 0.4380 0.086 Uiso 0.028(9) 1 calc R U P A 2
C61B C 0.342(10) 0.843(5) 0.376(5) 0.073(3) Uani 0.028(9) 1 d D U P A 2
H61C H 0.4015 0.8386 0.3606 0.088 Uiso 0.028(9) 1 calc R U P A 2
H61D H 0.2994 0.8528 0.3488 0.088 Uiso 0.028(9) 1 calc R U P A 2
C62B C 0.314(10) 0.786(4) 0.399(6) 0.079(3) Uani 0.028(9) 1 d D U P A 2
H62C H 0.3099 0.7559 0.3736 0.095 Uiso 0.028(9) 1 calc R U P A 2
H62D H 0.3601 0.7741 0.4237 0.095 Uiso 0.028(9) 1 calc R U P A 2
C63B C 0.226(8) 0.792(5) 0.425(6) 0.084(3) Uani 0.028(9) 1 d D U P A 2
H63C H 0.2117 0.7548 0.4421 0.101 Uiso 0.028(9) 1 calc R U P A 2
H63D H 0.1791 0.7995 0.4007 0.101 Uiso 0.028(9) 1 calc R U P A 2
C64B C 0.228(10) 0.839(5) 0.463(5) 0.085(3) Uani 0.028(9) 1 d D U P A 2
H64C H 0.2711 0.8292 0.4896 0.102 Uiso 0.028(9) 1 calc R U P A 2
H64D H 0.1688 0.8433 0.4782 0.102 Uiso 0.028(9) 1 calc R U P A 2
C65B C 0.256(9) 0.897(4) 0.439(5) 0.080(3) Uani 0.028(9) 1 d D U P A 2
H65C H 0.2099 0.9093 0.4152 0.096 Uiso 0.028(9) 1 calc R U P A 2
H65D H 0.2610 0.9269 0.4652 0.096 Uiso 0.028(9) 1 calc R U P A 2
C40 C 0.3176(3) 1.13850(17) 0.20929(14) 0.0570(10) Uani 1 1 d . . . . .
H40A H 0.2859 1.1216 0.1806 0.068 Uiso 1 1 calc R U . . .
H40B H 0.3510 1.1727 0.1977 0.068 Uiso 1 1 calc R U . . .
C41 C 0.2519(2) 1.15601(15) 0.24827(12) 0.0481(8) Uani 1 1 d . . . . .
C42 C 0.1996(3) 1.20608(16) 0.25090(14) 0.0564(9) Uani 1 1 d . . . . .
H42A H 0.1995 1.2370 0.2279 0.068 Uiso 1 1 calc R U . . .
C43 C 0.1488(2) 1.20186(16) 0.29308(13) 0.0508(9) Uani 1 1 d . . . . .
H43A H 0.1062 1.2290 0.3047 0.061 Uiso 1 1 calc R U . . .
C44 C 0.1723(2) 1.14931(15) 0.31577(12) 0.0455(8) Uani 1 1 d . . . . .
C45 C 0.1502(2) 1.12621(15) 0.36173(12) 0.0461(8) Uani 1 1 d . . . . .
H45A H 0.1799 1.0916 0.3707 0.055 Uiso 1 1 calc R U . . .
C70 C 0.0721(12) 1.1237(10) 0.4438(4) 0.047(3) Uani 0.44(3) 1 d D U P B 1
H70A H 0.1033 1.0860 0.4481 0.056 Uiso 0.44(3) 1 calc R U P B 1
C71 C -0.0269(11) 1.1143(8) 0.4516(5) 0.045(2) Uani 0.44(3) 1 d D U P B 1
H71A H -0.0505 1.0883 0.4256 0.055 Uiso 0.44(3) 1 calc R U P B 1
H71B H -0.0589 1.1515 0.4493 0.055 Uiso 0.44(3) 1 calc R U P B 1
C72 C -0.0409(11) 1.0877(7) 0.5029(5) 0.051(2) Uani 0.44(3) 1 d D U P B 1
H72A H -0.1052 1.0812 0.5085 0.061 Uiso 0.44(3) 1 calc R U P B 1
H72B H -0.0104 1.0499 0.5044 0.061 Uiso 0.44(3) 1 calc R U P B 1
C73 C -0.0051(12) 1.1262(8) 0.5424(5) 0.053(2) Uani 0.44(3) 1 d D U P B 1
H73A H -0.0114 1.1069 0.5750 0.064 Uiso 0.44(3) 1 calc R U P B 1
H73B H -0.0408 1.1620 0.5434 0.064 Uiso 0.44(3) 1 calc R U P B 1
C74 C 0.0913(11) 1.1416(8) 0.5344(5) 0.057(3) Uani 0.44(3) 1 d D U P B 1
H74A H 0.1286 1.1069 0.5395 0.068 Uiso 0.44(3) 1 calc R U P B 1
H74B H 0.1095 1.1708 0.5591 0.068 Uiso 0.44(3) 1 calc R U P B 1
C75 C 0.1069(12) 1.1652(9) 0.4823(6) 0.052(3) Uani 0.44(3) 1 d D U P B 1
H75A H 0.0763 1.2027 0.4787 0.063 Uiso 0.44(3) 1 calc R U P B 1
H75B H 0.1714 1.1714 0.4771 0.063 Uiso 0.44(3) 1 calc R U P B 1
C70B C 0.0900(10) 1.1207(7) 0.4443(3) 0.044(2) Uani 0.56(3) 1 d D U P B 2
H70B H 0.1268 1.0849 0.4438 0.053 Uiso 0.56(3) 1 calc R U P B 2
C71B C -0.0047(10) 1.1036(6) 0.4560(4) 0.049(2) Uani 0.56(3) 1 d D U P B 2
H71C H -0.0240 1.0734 0.4324 0.059 Uiso 0.56(3) 1 calc R U P B 2
H71D H -0.0440 1.1374 0.4514 0.059 Uiso 0.56(3) 1 calc R U P B 2
C72B C -0.0148(10) 1.0812(6) 0.5088(4) 0.052(2) Uani 0.56(3) 1 d D U P B 2
H72C H -0.0787 1.0749 0.5159 0.063 Uiso 0.56(3) 1 calc R U P B 2
H72D H 0.0160 1.0437 0.5117 0.063 Uiso 0.56(3) 1 calc R U P B 2
C73B C 0.0226(10) 1.1220(6) 0.5462(4) 0.051(2) Uani 0.56(3) 1 d D U P B 2
H73C H 0.0178 1.1050 0.5798 0.061 Uiso 0.56(3) 1 calc R U P B 2
H73D H -0.0118 1.1584 0.5458 0.061 Uiso 0.56(3) 1 calc R U P B 2
C74B C 0.1191(10) 1.1342(6) 0.5344(4) 0.058(2) Uani 0.56(3) 1 d D U P B 2
H74C H 0.1537 1.0980 0.5362 0.069 Uiso 0.56(3) 1 calc R U P B 2
H74D H 0.1436 1.1613 0.5592 0.069 Uiso 0.56(3) 1 calc R U P B 2
C75B C 0.1284(10) 1.1601(7) 0.4826(5) 0.052(2) Uani 0.56(3) 1 d D U P B 2
H75C H 0.0973 1.1976 0.4815 0.062 Uiso 0.56(3) 1 calc R U P B 2
H75D H 0.1921 1.1669 0.4754 0.062 Uiso 0.56(3) 1 calc R U P B 2
C1 C 0.8173(6) 0.2606(5) 0.4007(4) 0.076(2) Uani 0.471(8) 1 d D U P C 1
F1 F 0.7752(8) 0.2701(6) 0.3571(4) 0.096(3) Uani 0.471(8) 1 d D U P C 1
F2 F 0.7792(7) 0.2921(5) 0.4346(4) 0.116(3) Uani 0.471(8) 1 d D U P C 1
F3 F 0.8071(12) 0.2059(5) 0.4124(5) 0.093(3) Uani 0.471(8) 1 d D U P C 1
S1 S 0.9329(3) 0.2792(2) 0.3975(2) 0.0677(11) Uani 0.471(8) 1 d D U P C 1
O1 O 0.9280(15) 0.3399(3) 0.3903(6) 0.069(3) Uani 0.471(8) 1 d D U P C 1
O2 O 0.9678(4) 0.2406(3) 0.3613(3) 0.074(2) Uani 0.471(8) 1 d D U P C 1
O3 O 0.9630(7) 0.2664(4) 0.4474(4) 0.102(3) Uani 0.471(8) 1 d D U P C 1
C1B C 0.8227(5) 0.2567(5) 0.4013(4) 0.077(2) Uani 0.529(8) 1 d D U P C 2
F1B F 0.7590(7) 0.2819(5) 0.3731(4) 0.108(3) Uani 0.529(8) 1 d D U P C 2
F2B F 0.8043(7) 0.2729(4) 0.4464(3) 0.110(3) Uani 0.529(8) 1 d D U P C 2
F3B F 0.8121(10) 0.2001(4) 0.3985(4) 0.083(3) Uani 0.529(8) 1 d D U P C 2
S1B S 0.9282(3) 0.27944(17) 0.37733(15) 0.0556(9) Uani 0.529(8) 1 d D U P C 2
O1B O 0.9307(14) 0.3406(3) 0.3771(5) 0.074(3) Uani 0.529(8) 1 d D U P C 2
O2B O 0.9318(5) 0.2563(3) 0.3289(3) 0.090(2) Uani 0.529(8) 1 d D U P C 2
O3B O 0.9910(4) 0.2526(3) 0.4119(3) 0.081(2) Uani 0.529(8) 1 d D U P C 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
Mn1 N10B 2.105(8) . ?
Mn1 N10 2.111(5) . ?
Mn1 N4 2.169(3) . ?
Mn1 N3 2.175(3) . ?
Mn1 N2B 2.181(8) . ?
Mn1 N2 2.199(4) . ?
Mn1 N1 2.304(3) . ?
N10 C11 1.175(7) . ?
C11 O12 1.193(7) . ?
N10B C11B 1.172(9) . ?
C11B O12B 1.191(9) . ?
N1 C40 1.472(5) . ?
N1 C30 1.472(5) . ?
N1 C30B 1.473(12) . ?
N1 C20 1.488(5) . ?
N1 C20B 1.501(9) . ?
N3 C31 1.361(5) . ?
N3 C31B 1.373(10) . ?
N3 C34B 1.373(10) . ?
N3 C34 1.385(5) . ?
N4 C41 1.336(4) . ?
N4 C44 1.403(4) . ?
N7 C45 1.310(4) . ?
N7 C70 1.474(8) . ?
N7 C70B 1.478(7) . ?
N7 H7 0.89(5) . ?
C20 C21 1.506(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N2 1.364(6) . ?
C21 C22 1.385(7) . ?
N2 C24 1.406(6) . ?
C22 C23 1.367(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.396(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.380(7) . ?
C25 N5 1.307(7) . ?
C25 H25A 0.9500 . ?
N5 C50 1.469(7) . ?
N5 H5 0.8800 . ?
C50 C51 1.464(8) . ?
C50 C55 1.493(7) . ?
C50 H50A 1.0000 . ?
C51 C52 1.525(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.507(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.461(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.506(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C20B C21B 1.509(10) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B N2B 1.364(10) . ?
C21B C22B 1.385(10) . ?
N2B C24B 1.405(10) . ?
C22B C23B 1.378(11) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.392(10) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.378(10) . ?
C25B N5B 1.309(10) . ?
C25B H25B 0.9500 . ?
N5B C50B 1.462(10) . ?
N5B H5B 0.8800 . ?
C50B C51B 1.480(11) . ?
C50B C55B 1.502(11) . ?
C50B H50B 1.0000 . ?
C51B C52B 1.511(11) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B C53B 1.492(13) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B C54B 1.470(13) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B C55B 1.530(11) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C30 C31 1.469(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.404(6) . ?
C32 C33 1.376(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.418(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.381(6) . ?
C35 N6 1.304(6) . ?
C35 H35A 0.9500 . ?
N6 C60 1.478(5) . ?
N6 H6 0.88(6) . ?
C60 C61 1.499(7) . ?
C60 C65 1.504(6) . ?
C60 H60A 1.0000 . ?
C61 C62 1.527(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.499(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.501(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.545(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C30B C31B 1.469(12) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.404(12) . ?
C32B C33B 1.376(12) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.419(12) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.381(12) . ?
C35B N6B 1.304(12) . ?
C35B H35B 0.9500 . ?
N6B C60B 1.479(12) . ?
N6B H6B 0.8800 . ?
C60B C61B 1.500(12) . ?
C60B C65B 1.504(12) . ?
C60B H60B 1.0000 . ?
C61B C62B 1.528(12) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C63B 1.499(13) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B C64B 1.501(13) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B C65B 1.545(13) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C40 C41 1.498(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.405(5) . ?
C42 C43 1.374(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.410(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.391(5) . ?
C45 H45A 0.9500 . ?
C70 C75 1.508(8) . ?
C70 C71 1.519(9) . ?
C70 H70A 1.0000 . ?
C71 C72 1.530(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.494(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.507(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.526(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C70B C75B 1.496(7) . ?
C70B C71B 1.511(8) . ?
C70B H70B 1.0000 . ?
C71B C72B 1.523(7) . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C72B C73B 1.493(8) . ?
C72B H72C 0.9900 . ?
C72B H72D 0.9900 . ?
C73B C74B 1.512(9) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C74B C75B 1.525(7) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C1 F2 1.302(9) . ?
C1 F3 1.319(9) . ?
C1 F1 1.353(8) . ?
C1 S1 1.793(8) . ?
S1 O1 1.424(6) . ?
S1 O2 1.426(7) . ?
S1 O3 1.450(8) . ?
C1B F2B 1.304(8) . ?
C1B F3B 1.326(8) . ?
C1B F1B 1.355(8) . ?
C1B S1B 1.792(7) . ?
S1B O2B 1.414(6) . ?
S1B O1B 1.420(6) . ?
S1B O3B 1.464(7) . ?

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
N10B Mn1 N4 101.4(11) . . ?
N10 Mn1 N4 104.0(5) . . ?
N10B Mn1 N3 102.3(12) . . ?
N10 Mn1 N3 108.3(6) . . ?
N4 Mn1 N3 110.81(11) . . ?
N10B Mn1 N2B 107.8(12) . . ?
N4 Mn1 N2B 123.2(7) . . ?
N3 Mn1 N2B 109.0(7) . . ?
N10 Mn1 N2 102.1(6) . . ?
N4 Mn1 N2 116.1(2) . . ?
N3 Mn1 N2 114.3(2) . . ?
N10B Mn1 N1 174.5(11) . . ?
N10 Mn1 N1 175.1(6) . . ?
N4 Mn1 N1 74.19(11) . . ?
N3 Mn1 N1 76.58(11) . . ?
N2B Mn1 N1 77.6(4) . . ?
N2 Mn1 N1 75.00(15) . . ?
C11 N10 Mn1 142.5(16) . . ?
N10 C11 O12 175.9(17) . . ?
C11B N10B Mn1 152(4) . . ?
N10B C11B O12B 170(5) . . ?
C40 N1 C30 112.3(4) . . ?
C40 N1 C30B 115(7) . . ?
C40 N1 C20 115.6(4) . . ?
C30 N1 C20 108.7(6) . . ?
C40 N1 C20B 100.9(11) . . ?
C30B N1 C20B 119(10) . . ?
C40 N1 Mn1 107.3(2) . . ?
C30 N1 Mn1 105.6(4) . . ?
C30B N1 Mn1 105(10) . . ?
C20 N1 Mn1 106.7(3) . . ?
C20B N1 Mn1 108.9(7) . . ?
C31B N3 C34B 105.4(16) . . ?
C31 N3 C34 105.5(3) . . ?
C31 N3 Mn1 112.7(3) . . ?
C31B N3 Mn1 115(3) . . ?
C34B N3 Mn1 139(3) . . ?
C34 N3 Mn1 141.7(3) . . ?
C41 N4 C44 105.7(3) . . ?
C41 N4 Mn1 115.2(2) . . ?
C44 N4 Mn1 138.3(2) . . ?
C45 N7 C70 128.3(9) . . ?
C45 N7 C70B 119.2(7) . . ?
C45 N7 H7 123(3) . . ?
C70 N7 H7 109(3) . . ?
C70B N7 H7 118(3) . . ?
N1 C20 C21 107.9(5) . . ?
N1 C20 H20A 110.1 . . ?
C21 C20 H20A 110.1 . . ?
N1 C20 H20B 110.1 . . ?
C21 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
N2 C21 C22 112.3(4) . . ?
N2 C21 C20 119.9(5) . . ?
C22 C21 C20 127.8(5) . . ?
C21 N2 C24 103.1(4) . . ?
C21 N2 Mn1 113.7(3) . . ?
C24 N2 Mn1 143.0(4) . . ?
C23 C22 C21 107.1(5) . . ?
C23 C22 H22A 126.5 . . ?
C21 C22 H22A 126.5 . . ?
C22 C23 C24 106.4(5) . . ?
C22 C23 H23A 126.8 . . ?
C24 C23 H23A 126.8 . . ?
C25 C24 C23 122.3(5) . . ?
C25 C24 N2 126.9(5) . . ?
C23 C24 N2 110.8(4) . . ?
N5 C25 C24 129.1(5) . . ?
N5 C25 H25A 115.4 . . ?
C24 C25 H25A 115.4 . . ?
C25 N5 C50 123.5(5) . . ?
C25 N5 H5 118.2 . . ?
C50 N5 H5 118.2 . . ?
C51 C50 N5 112.7(5) . . ?
C51 C50 C55 117.4(5) . . ?
N5 C50 C55 112.4(5) . . ?
C51 C50 H50A 104.2 . . ?
N5 C50 H50A 104.2 . . ?
C55 C50 H50A 104.2 . . ?
C50 C51 C52 112.0(5) . . ?
C50 C51 H51A 109.2 . . ?
C52 C51 H51A 109.2 . . ?
C50 C51 H51B 109.2 . . ?
C52 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C53 C52 C51 112.4(6) . . ?
C53 C52 H52A 109.1 . . ?
C51 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
C54 C53 C52 112.2(5) . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 C55 113.2(6) . . ?
C53 C54 H54A 108.9 . . ?
C55 C54 H54A 108.9 . . ?
C53 C54 H54B 108.9 . . ?
C55 C54 H54B 108.9 . . ?
H54A C54 H54B 107.8 . . ?
C50 C55 C54 111.3(5) . . ?
C50 C55 H55A 109.4 . . ?
C54 C55 H55A 109.4 . . ?
C50 C55 H55B 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
N1 C20B C21B 112.3(12) . . ?
N1 C20B H20C 109.1 . . ?
C21B C20B H20C 109.1 . . ?
N1 C20B H20D 109.1 . . ?
C21B C20B H20D 109.1 . . ?
H20C C20B H20D 107.9 . . ?
N2B C21B C22B 110.1(9) . . ?
N2B C21B C20B 117.0(11) . . ?
C22B C21B C20B 131.6(11) . . ?
C21B N2B C24B 103.3(10) . . ?
C21B N2B Mn1 115.5(11) . . ?
C24B N2B Mn1 129.3(13) . . ?
C23B C22B C21B 107.1(9) . . ?
C23B C22B H22B 126.5 . . ?
C21B C22B H22B 126.5 . . ?
C22B C23B C24B 106.2(9) . . ?
C22B C23B H23B 126.9 . . ?
C24B C23B H23B 126.9 . . ?
C25B C24B C23B 126.8(11) . . ?
C25B C24B N2B 123.6(11) . . ?
C23B C24B N2B 109.2(9) . . ?
N5B C25B C24B 129.7(13) . . ?
N5B C25B H25B 115.2 . . ?
C24B C25B H25B 115.2 . . ?
C25B N5B C50B 118.6(12) . . ?
C25B N5B H5B 120.7 . . ?
C50B N5B H5B 120.7 . . ?
N5B C50B C51B 110.3(10) . . ?
N5B C50B C55B 121.6(11) . . ?
C51B C50B C55B 112.0(12) . . ?
N5B C50B H50B 103.6 . . ?
C51B C50B H50B 103.6 . . ?
C55B C50B H50B 103.6 . . ?
C50B C51B C52B 109.4(10) . . ?
C50B C51B H51C 109.8 . . ?
C52B C51B H51C 109.8 . . ?
C50B C51B H51D 109.8 . . ?
C52B C51B H51D 109.8 . . ?
H51C C51B H51D 108.2 . . ?
C53B C52B C51B 114.5(12) . . ?
C53B C52B H52C 108.6 . . ?
C51B C52B H52C 108.6 . . ?
C53B C52B H52D 108.6 . . ?
C51B C52B H52D 108.6 . . ?
H52C C52B H52D 107.6 . . ?
C54B C53B C52B 114.6(12) . . ?
C54B C53B H53C 108.6 . . ?
C52B C53B H53C 108.6 . . ?
C54B C53B H53D 108.6 . . ?
C52B C53B H53D 108.6 . . ?
H53C C53B H53D 107.6 . . ?
C53B C54B C55B 111.6(12) . . ?
C53B C54B H54C 109.3 . . ?
C55B C54B H54C 109.3 . . ?
C53B C54B H54D 109.3 . . ?
C55B C54B H54D 109.3 . . ?
H54C C54B H54D 108.0 . . ?
C50B C55B C54B 107.4(11) . . ?
C50B C55B H55C 110.2 . . ?
C54B C55B H55C 110.2 . . ?
C50B C55B H55D 110.2 . . ?
C54B C55B H55D 110.2 . . ?
H55C C55B H55D 108.5 . . ?
C31 C30 N1 110.3(3) . . ?
C31 C30 H30A 109.6 . . ?
N1 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
N1 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
N3 C31 C32 111.1(4) . . ?
N3 C31 C30 120.9(4) . . ?
C32 C31 C30 128.0(4) . . ?
C33 C32 C31 107.1(4) . . ?
C33 C32 H32A 126.5 . . ?
C31 C32 H32A 126.5 . . ?
C32 C33 C34 106.3(4) . . ?
C32 C33 H33A 126.9 . . ?
C34 C33 H33A 126.9 . . ?
C35 C34 N3 126.1(4) . . ?
C35 C34 C33 123.7(4) . . ?
N3 C34 C33 110.1(4) . . ?
N6 C35 C34 127.2(4) . . ?
N6 C35 H35A 116.4 . . ?
C34 C35 H35A 116.4 . . ?
C35 N6 C60 124.9(4) . . ?
C35 N6 H6 121(4) . . ?
C60 N6 H6 113(4) . . ?
N6 C60 C61 108.6(3) . . ?
N6 C60 C65 110.7(4) . . ?
C61 C60 C65 111.8(4) . . ?
N6 C60 H60A 108.5 . . ?
C61 C60 H60A 108.5 . . ?
C65 C60 H60A 108.5 . . ?
C60 C61 C62 111.8(4) . . ?
C60 C61 H61A 109.3 . . ?
C62 C61 H61A 109.3 . . ?
C60 C61 H61B 109.3 . . ?
C62 C61 H61B 109.3 . . ?
H61A C61 H61B 107.9 . . ?
C63 C62 C61 111.6(4) . . ?
C63 C62 H62A 109.3 . . ?
C61 C62 H62A 109.3 . . ?
C63 C62 H62B 109.3 . . ?
C61 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C62 C63 C64 110.9(5) . . ?
C62 C63 H63A 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 108.0 . . ?
C63 C64 C65 111.3(4) . . ?
C63 C64 H64A 109.4 . . ?
C65 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
C65 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C60 C65 C64 110.5(4) . . ?
C60 C65 H65A 109.6 . . ?
C64 C65 H65A 109.6 . . ?
C60 C65 H65B 109.6 . . ?
C64 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
C31B C30B N1 114(4) . . ?
C31B C30B H30C 108.8 . . ?
N1 C30B H30C 108.8 . . ?
C31B C30B H30D 108.8 . . ?
N1 C30B H30D 108.8 . . ?
H30C C30B H30D 107.7 . . ?
N3 C31B C32B 109(3) . . ?
N3 C31B C30B 117(10) . . ?
C32B C31B C30B 128(2) . . ?
C33B C32B C31B 106.9(13) . . ?
C33B C32B H32B 126.5 . . ?
C31B C32B H32B 126.5 . . ?
C32B C33B C34B 106.2(13) . . ?
C32B C33B H33B 126.9 . . ?
C34B C33B H33B 126.9 . . ?
N3 C34B C35B 127(3) . . ?
N3 C34B C33B 109(4) . . ?
C35B C34B C33B 124(2) . . ?
N6B C35B C34B 127(2) . . ?
N6B C35B H35B 116.3 . . ?
C34B C35B H35B 116.3 . . ?
C35B N6B C60B 125(2) . . ?
C35B N6B H6B 117.7 . . ?
C60B N6B H6B 117.7 . . ?
N6B C60B C61B 108.3(16) . . ?
N6B C60B C65B 111.1(16) . . ?
C61B C60B C65B 111.5(17) . . ?
N6B C60B H60B 108.6 . . ?
C61B C60B H60B 108.6 . . ?
C65B C60B H60B 108.6 . . ?
C60B C61B C62B 111.4(16) . . ?
C60B C61B H61C 109.4 . . ?
C62B C61B H61C 109.4 . . ?
C60B C61B H61D 109.4 . . ?
C62B C61B H61D 109.4 . . ?
H61C C61B H61D 108.0 . . ?
C63B C62B C61B 111.3(17) . . ?
C63B C62B H62C 109.4 . . ?
C61B C62B H62C 109.4 . . ?
C63B C62B H62D 109.4 . . ?
C61B C62B H62D 109.4 . . ?
H62C C62B H62D 108.0 . . ?
C62B C63B C64B 111.0(17) . . ?
C62B C63B H63C 109.4 . . ?
C64B C63B H63C 109.4 . . ?
C62B C63B H63D 109.4 . . ?
C64B C63B H63D 109.4 . . ?
H63C C63B H63D 108.0 . . ?
C63B C64B C65B 111.4(17) . . ?
C63B C64B H64C 109.4 . . ?
C65B C64B H64C 109.4 . . ?
C63B C64B H64D 109.4 . . ?
C65B C64B H64D 109.4 . . ?
H64C C64B H64D 108.0 . . ?
C60B C65B C64B 110.5(16) . . ?
C60B C65B H65C 109.5 . . ?
C64B C65B H65C 109.5 . . ?
C60B C65B H65D 109.5 . . ?
C64B C65B H65D 109.5 . . ?
H65C C65B H65D 108.1 . . ?
N1 C40 C41 109.3(3) . . ?
N1 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
N1 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
N4 C41 C42 111.4(3) . . ?
N4 C41 C40 119.7(3) . . ?
C42 C41 C40 128.9(3) . . ?
C43 C42 C41 107.1(3) . . ?
C43 C42 H42A 126.5 . . ?
C41 C42 H42A 126.5 . . ?
C42 C43 C44 106.4(3) . . ?
C42 C43 H43A 126.8 . . ?
C44 C43 H43A 126.8 . . ?
C45 C44 N4 118.8(3) . . ?
C45 C44 C43 131.3(3) . . ?
N4 C44 C43 109.4(3) . . ?
N7 C45 C44 127.8(3) . . ?
N7 C45 H45A 116.1 . . ?
C44 C45 H45A 116.1 . . ?
N7 C70 C75 108.8(12) . . ?
N7 C70 C71 112.8(11) . . ?
C75 C70 C71 109.7(8) . . ?
N7 C70 H70A 108.5 . . ?
C75 C70 H70A 108.5 . . ?
C71 C70 H70A 108.5 . . ?
C70 C71 C72 108.4(7) . . ?
C70 C71 H71A 110.0 . . ?
C72 C71 H71A 110.0 . . ?
C70 C71 H71B 110.0 . . ?
C72 C71 H71B 110.0 . . ?
H71A C71 H71B 108.4 . . ?
C73 C72 C71 110.7(7) . . ?
C73 C72 H72A 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 108.1 . . ?
C72 C73 C74 112.7(8) . . ?
C72 C73 H73A 109.1 . . ?
C74 C73 H73A 109.1 . . ?
C72 C73 H73B 109.1 . . ?
C74 C73 H73B 109.1 . . ?
H73A C73 H73B 107.8 . . ?
C73 C74 C75 111.4(8) . . ?
C73 C74 H74A 109.4 . . ?
C75 C74 H74A 109.4 . . ?
C73 C74 H74B 109.4 . . ?
C75 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
C70 C75 C74 110.6(8) . . ?
C70 C75 H75A 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
N7 C70B C75B 111.9(10) . . ?
N7 C70B C71B 109.2(9) . . ?
C75B C70B C71B 112.3(6) . . ?
N7 C70B H70B 107.7 . . ?
C75B C70B H70B 107.7 . . ?
C71B C70B H70B 107.7 . . ?
C70B C71B C72B 112.3(6) . . ?
C70B C71B H71C 109.2 . . ?
C72B C71B H71C 109.2 . . ?
C70B C71B H71D 109.2 . . ?
C72B C71B H71D 109.2 . . ?
H71C C71B H71D 107.9 . . ?
C73B C72B C71B 112.2(6) . . ?
C73B C72B H72C 109.2 . . ?
C71B C72B H72C 109.2 . . ?
C73B C72B H72D 109.2 . . ?
C71B C72B H72D 109.2 . . ?
H72C C72B H72D 107.9 . . ?
C72B C73B C74B 109.7(6) . . ?
C72B C73B H73C 109.7 . . ?
C74B C73B H73C 109.7 . . ?
C72B C73B H73D 109.7 . . ?
C74B C73B H73D 109.7 . . ?
H73C C73B H73D 108.2 . . ?
C73B C74B C75B 110.8(6) . . ?
C73B C74B H74C 109.5 . . ?
C75B C74B H74C 109.5 . . ?
C73B C74B H74D 109.5 . . ?
C75B C74B H74D 109.5 . . ?
H74C C74B H74D 108.1 . . ?
C70B C75B C74B 110.9(6) . . ?
C70B C75B H75C 109.5 . . ?
C74B C75B H75C 109.5 . . ?
C70B C75B H75D 109.5 . . ?
C74B C75B H75D 109.5 . . ?
H75C C75B H75D 108.0 . . ?
F2 C1 F3 108.7(10) . . ?
F2 C1 F1 108.3(10) . . ?
F3 C1 F1 108.1(11) . . ?
F2 C1 S1 108.9(8) . . ?
F3 C1 S1 110.9(10) . . ?
F1 C1 S1 111.8(8) . . ?
O1 S1 O2 123.3(8) . . ?
O1 S1 O3 110.2(8) . . ?
O2 S1 O3 113.0(6) . . ?
O1 S1 C1 101.2(9) . . ?
O2 S1 C1 103.8(5) . . ?
O3 S1 C1 102.0(6) . . ?
F2B C1B F3B 108.4(9) . . ?
F2B C1B F1B 104.4(9) . . ?
F3B C1B F1B 108.2(10) . . ?
F2B C1B S1B 116.0(7) . . ?
F3B C1B S1B 112.2(8) . . ?
F1B C1B S1B 107.2(8) . . ?
O2B S1B O1B 112.1(7) . . ?
O2B S1B O3B 113.7(5) . . ?
O1B S1B O3B 114.2(8) . . ?
O2B S1B C1B 104.7(5) . . ?
O1B S1B C1B 108.6(8) . . ?
O3B S1B C1B 102.4(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7 O3B 0.89(5) 2.13(5) 2.945(7) 152(4) 1_465
N7 H7 O2 0.89(5) 2.14(5) 3.020(8) 169(4) 1_465
N5 H5 N10 0.88 2.06 2.93(2) 175.7 .
N6 H6 N10 0.88(6) 2.18(6) 3.04(2) 164(5) .
N6B H6B N10B 0.88 1.97 2.80(11) 156.5 .
N5B H5B O1B 0.88 1.71 2.540(19) 156.9 3_655

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.052

_shelxl_version_number           2014-3



_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pbca '
_platon_squeeze_details          
; 
There were a total of 101 electrons squeezed out per asymmetric 
unit.  This corresponds to 2.5 tetrahydrofuran molecules in each asymmetric 
unit. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 399 101 ' '
2 0.000 0.500 0.500 399 101 ' '
3 0.500 0.500 0.000 399 101 ' '
4 0.500 0.000 0.500 399 101 ' '

# start Validation Reply Form
_vrf_CHEMW01_cc66das-sr          
;
PROBLEM: The ratio of given/expected molecular weight as calculated
RESPONSE: Solvent molecules(THF) were squeezed out of the unit cell. 
The atoms were not removed from the formula to more accurately represent 
the composition of the crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cm32cas-sr
_database_code_depnum_ccdc_archive 'CCDC 1049543'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014

_chemical_name_systematic        
; 
? 
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H51 Fe N10, C F3 O3 S, 1 (O N C4 H9), 1 (O N C3 H9)'
_chemical_formula_sum            'C44 H69 F3 Fe N12 O5 S'
_chemical_formula_structural     ?
_chemical_formula_weight         991.02

_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_compound_source        ?

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'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   15.225(2)
_cell_length_b                   23.068(3)
_cell_length_c                   26.462(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9294(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      20.62
_exptl_crystal_description       column
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             4208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.122
_exptl_crystal_id                cm32cas-sr

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0, -1, 0) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    0.441
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7872
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_process_details   'SHELXTL/XPREP V2013/3 (Bruker, 2013)'

_exptl_special_details           
; 
One distinct cell was identified using APEX2 (Bruker, 2013).  Four 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2013) then corrected for absorption by 
integration using SHELXTL/XPREP V2013/3 (Bruker, 2013) before using 
SAINT/SADABS v2012/1 (Bruker, 2012) to sort, merge, and scale 
the combined data.  Combined unit cell parameters were determined 
from both??all? components using SAINT (Bruker, 2013). 
No decay correction was applied. 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  cm32cas-sr
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8582

_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.539
_diffrn_reflns_theta_max         25.443
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8582
_reflns_number_gt                6167
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 V2013.10-0 (Bruker, 2013)'

_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2013/3, SADABS V2012/1, TWINABS V2012/1 
(Bruker, 2012 & 2013) 
;
_computing_structure_solution    'SHELX-2013-4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELX-2013-4 (Sheldrick, 2013)'
_computing_molecular_graphics    
; 
SHELXTL v2013-4 (Bruker, 2013), CrystalMaker v2.7.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V2013-1 (Bruker, 2013)'

_refine_special_details          
; 
Structure was phased by direct methods (Sheldrick, 2008).  Systematic 
conditions suggested the unambiguous space group. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F².  The 
final map had no other significant features.  A final analysis of 
variance between observed and calculated structure factors showed little 
dependence on amplitude and resolution. 
 
For the data crystal, mean I/σ(I) was less than 1 for reflections beyond 
0.98Å resolution.  Reflections between 0.98 and 0.83Å resolution were used 
for least-squares refinement to improve the data-to-variable ratio at the 
expense of agreement factors. 
 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+2.2724P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8582
_refine_ls_number_parameters     897
_refine_ls_number_restraints     1853
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.071
_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
Fe1 Fe 0.69330(2) 0.45683(2) 0.78354(2) 0.04409(13) Uani 1 1 d D . . . .
N1 N 0.61710(14) 0.40134(9) 0.72872(8) 0.0473(5) Uani 1 1 d D . . . .
N2 N 0.56581(13) 0.45729(9) 0.81533(8) 0.0476(5) Uani 1 1 d D . . . .
N4 N 0.75619(13) 0.37587(8) 0.78836(7) 0.0411(5) Uani 1 1 d . . . . .
N5 N 0.61736(17) 0.55830(10) 0.88065(9) 0.0557(6) Uani 1 1 d D . . . .
H5 H 0.658(2) 0.5433(13) 0.8658(12) 0.067 Uiso 1 1 d . U . . .
N7 N 0.90079(15) 0.35152(10) 0.89640(8) 0.0472(5) Uani 1 1 d . . . . .
H7 H 0.932(2) 0.3227(13) 0.8882(11) 0.071 Uiso 1 1 d . U . . .
N10 N 0.7702(6) 0.4998(6) 0.8398(5) 0.047(2) Uani 0.59(3) 1 d D U P A 1
N11 N 0.8341(7) 0.5077(9) 0.8535(6) 0.049(2) Uani 0.59(3) 1 d D U P A 1
N12 N 0.9116(6) 0.5120(8) 0.8666(5) 0.067(3) Uani 0.59(3) 1 d D U P A 1
N10B N 0.7713(8) 0.5150(6) 0.8259(6) 0.044(2) Uani 0.41(3) 1 d D U P A 2
N11B N 0.8306(11) 0.5091(14) 0.8443(9) 0.054(3) Uani 0.41(3) 1 d D U P A 2
N12B N 0.8907(19) 0.5117(14) 0.8757(8) 0.102(5) Uani 0.41(3) 1 d D U P A 2
C20 C 0.5502(8) 0.3712(4) 0.7591(5) 0.0517(19) Uani 0.66(4) 1 d D U P B 1
H20A H 0.5769 0.3390 0.7785 0.062 Uiso 0.66(4) 1 calc R U P B 1
H20B H 0.5034 0.3553 0.7372 0.062 Uiso 0.66(4) 1 calc R U P B 1
C21 C 0.5140(7) 0.4162(8) 0.7939(7) 0.0529(16) Uani 0.66(4) 1 d D U P B 1
C22 C 0.4261(5) 0.4218(4) 0.8104(6) 0.0627(18) Uani 0.66(4) 1 d D U P B 1
H22A H 0.3773 0.3988 0.8005 0.075 Uiso 0.66(4) 1 calc R U P B 1
C23 C 0.4259(4) 0.4672(4) 0.8437(6) 0.066(2) Uani 0.66(4) 1 d D U P B 1
H23A H 0.3758 0.4821 0.8607 0.079 Uiso 0.66(4) 1 calc R U P B 1
C20B C 0.5414(15) 0.3786(9) 0.7574(9) 0.054(3) Uani 0.34(4) 1 d D U P B 2
H20C H 0.5580 0.3406 0.7719 0.064 Uiso 0.34(4) 1 calc R U P B 2
H20D H 0.4924 0.3718 0.7336 0.064 Uiso 0.34(4) 1 calc R U P B 2
C21B C 0.5090(14) 0.4164(15) 0.7992(14) 0.054(2) Uani 0.34(4) 1 d D U P B 2
C22B C 0.4286(10) 0.4168(7) 0.8253(9) 0.059(2) Uani 0.34(4) 1 d D U P B 2
H22B H 0.3813 0.3904 0.8207 0.071 Uiso 0.34(4) 1 calc R U P B 2
C23B C 0.4309(8) 0.4620(7) 0.8586(9) 0.061(3) Uani 0.34(4) 1 d D U P B 2
H23B H 0.3877 0.4732 0.8827 0.074 Uiso 0.34(4) 1 calc R U P B 2
C24 C 0.51343(19) 0.48845(12) 0.84858(11) 0.0560(7) Uani 1 1 d D . . . .
C25 C 0.5394(2) 0.53631(13) 0.87709(11) 0.0603(8) Uani 1 1 d . . . . .
H25A H 0.4946 0.5549 0.8961 0.072 Uiso 1 1 calc R U . . .
C30 C 0.5892(5) 0.4391(4) 0.6863(3) 0.049(2) Uani 0.567(4) 1 d D U P A 1
H30A H 0.5311 0.4562 0.6940 0.059 Uiso 0.567(4) 1 calc R U P A 1
H30B H 0.5833 0.4155 0.6552 0.059 Uiso 0.567(4) 1 calc R U P A 1
C31 C 0.6544(7) 0.4868(5) 0.6774(3) 0.0552(17) Uani 0.567(4) 1 d D U P A 1
N3 N 0.6998(12) 0.5056(7) 0.7179(3) 0.0534(19) Uani 0.567(4) 1 d D U P A 1
C32 C 0.6736(5) 0.5207(4) 0.6351(3) 0.0621(17) Uani 0.567(4) 1 d D U P A 1
H32A H 0.6479 0.5179 0.6025 0.075 Uiso 0.567(4) 1 calc R U P A 1
C33 C 0.7386(5) 0.5597(3) 0.6507(3) 0.0649(16) Uani 0.567(4) 1 d D U P A 1
H33A H 0.7650 0.5889 0.6304 0.078 Uiso 0.567(4) 1 calc R U P A 1
C34 C 0.7578(5) 0.5485(3) 0.7009(2) 0.0558(14) Uani 0.567(4) 1 d D U P A 1
C35 C 0.8178(4) 0.5724(3) 0.7337(3) 0.0582(15) Uani 0.567(4) 1 d D U P A 1
H35 H 0.8163 0.5580 0.7673 0.070 Uiso 0.567(4) 1 calc R U P A 1
N6 N 0.8761(3) 0.6120(2) 0.7248(2) 0.0683(13) Uani 0.567(4) 1 d D U P A 1
H6 H 0.8856 0.6249 0.6939 0.082 Uiso 0.567(4) 1 calc R U P A 1
C60 C 0.9277(4) 0.6354(3) 0.7696(3) 0.0603(15) Uani 0.567(4) 1 d D U P A 1
H60 H 0.9204 0.6089 0.7992 0.072 Uiso 0.567(4) 1 calc R U P A 1
C61 C 1.0249(4) 0.6406(3) 0.7561(2) 0.0720(14) Uani 0.567(4) 1 d D U P A 1
H61A H 1.0321 0.6669 0.7269 0.086 Uiso 0.567(4) 1 calc R U P A 1
H61B H 1.0485 0.6021 0.7467 0.086 Uiso 0.567(4) 1 calc R U P A 1
C62 C 1.0753(4) 0.6646(3) 0.8016(3) 0.0704(17) Uani 0.567(4) 1 d D U P A 1
H62A H 1.1381 0.6690 0.7928 0.085 Uiso 0.567(4) 1 calc R U P A 1
H62B H 1.0709 0.6370 0.8302 0.085 Uiso 0.567(4) 1 calc R U P A 1
C63 C 1.0371(4) 0.7237(3) 0.8174(2) 0.0762(16) Uani 0.567(4) 1 d D U P A 1
H63A H 1.0680 0.7379 0.8479 0.091 Uiso 0.567(4) 1 calc R U P A 1
H63B H 1.0467 0.7522 0.7899 0.091 Uiso 0.567(4) 1 calc R U P A 1
C64 C 0.9409(4) 0.7191(3) 0.8282(3) 0.0788(17) Uani 0.567(4) 1 d D U P A 1
H64A H 0.9174 0.7579 0.8366 0.095 Uiso 0.567(4) 1 calc R U P A 1
H64B H 0.9317 0.6935 0.8578 0.095 Uiso 0.567(4) 1 calc R U P A 1
C65 C 0.8908(4) 0.6943(3) 0.7820(2) 0.0663(14) Uani 0.567(4) 1 d D U P A 1
H65A H 0.8275 0.6910 0.7899 0.080 Uiso 0.567(4) 1 calc R U P A 1
H65B H 0.8977 0.7205 0.7527 0.080 Uiso 0.567(4) 1 calc R U P A 1
C30B C 0.5704(6) 0.4422(5) 0.6955(5) 0.050(3) Uani 0.433(4) 1 d D U P A 2
H30C H 0.5216 0.4612 0.7139 0.060 Uiso 0.433(4) 1 calc R U P A 2
H30D H 0.5462 0.4219 0.6656 0.060 Uiso 0.433(4) 1 calc R U P A 2
C31B C 0.6383(9) 0.4856(7) 0.6801(4) 0.0529(19) Uani 0.433(4) 1 d D U P A 2
N3B N 0.7026(16) 0.5022(10) 0.7130(5) 0.054(2) Uani 0.433(4) 1 d D U P A 2
C32B C 0.6445(7) 0.5123(5) 0.6325(3) 0.062(2) Uani 0.433(4) 1 d D U P A 2
H32B H 0.6081 0.5057 0.6040 0.074 Uiso 0.433(4) 1 calc R U P A 2
C33B C 0.7143(6) 0.5501(4) 0.6358(3) 0.0596(19) Uani 0.433(4) 1 d D U P A 2
H33B H 0.7370 0.5737 0.6094 0.071 Uiso 0.433(4) 1 calc R U P A 2
C34B C 0.7452(7) 0.5471(5) 0.6853(3) 0.0576(17) Uani 0.433(4) 1 d D U P A 2
C35B C 0.8107(5) 0.5831(3) 0.7020(3) 0.0645(16) Uani 0.433(4) 1 d D U P A 2
H35B H 0.8360 0.6071 0.6767 0.077 Uiso 0.433(4) 1 calc R U P A 2
N6B N 0.8428(5) 0.5893(4) 0.7456(3) 0.0663(17) Uani 0.433(4) 1 d D U P A 2
H6B H 0.8231 0.5688 0.7713 0.080 Uiso 0.433(4) 1 calc R U P A 2
C60B C 0.9169(5) 0.6336(4) 0.7529(4) 0.074(2) Uani 0.433(4) 1 d D U P A 2
H60B H 0.9211 0.6599 0.7230 0.089 Uiso 0.433(4) 1 calc R U P A 2
C61B C 1.0019(4) 0.6009(3) 0.7604(3) 0.0690(17) Uani 0.433(4) 1 d D U P A 2
H61C H 1.0159 0.5787 0.7295 0.083 Uiso 0.433(4) 1 calc R U P A 2
H61D H 0.9952 0.5731 0.7886 0.083 Uiso 0.433(4) 1 calc R U P A 2
C62B C 1.0777(5) 0.6430(4) 0.7722(4) 0.0721(19) Uani 0.433(4) 1 d D U P A 2
H62C H 1.1328 0.6210 0.7776 0.086 Uiso 0.433(4) 1 calc R U P A 2
H62D H 1.0866 0.6698 0.7434 0.086 Uiso 0.433(4) 1 calc R U P A 2
C63B C 1.0547(6) 0.6773(5) 0.8196(3) 0.073(2) Uani 0.433(4) 1 d D U P A 2
H63C H 1.0494 0.6505 0.8487 0.087 Uiso 0.433(4) 1 calc R U P A 2
H63D H 1.1023 0.7053 0.8271 0.087 Uiso 0.433(4) 1 calc R U P A 2
C64B C 0.9712(5) 0.7086(4) 0.8124(4) 0.083(2) Uani 0.433(4) 1 d D U P A 2
H64C H 0.9781 0.7368 0.7845 0.100 Uiso 0.433(4) 1 calc R U P A 2
H64D H 0.9573 0.7306 0.8435 0.100 Uiso 0.433(4) 1 calc R U P A 2
C65B C 0.8942(5) 0.6674(4) 0.8001(3) 0.0774(19) Uani 0.433(4) 1 d D U P A 2
H65C H 0.8842 0.6405 0.8287 0.093 Uiso 0.433(4) 1 calc R U P A 2
H65D H 0.8398 0.6901 0.7946 0.093 Uiso 0.433(4) 1 calc R U P A 2
C40 C 0.68001(19) 0.35913(12) 0.70789(10) 0.0522(7) Uani 1 1 d . . . . .
H40A H 0.7130 0.3768 0.6796 0.063 Uiso 1 1 calc R U . . .
H40B H 0.6481 0.3249 0.6948 0.063 Uiso 1 1 calc R U . . .
C41 C 0.74225(17) 0.34104(10) 0.74872(9) 0.0441(6) Uani 1 1 d . . . . .
C42 C 0.79559(17) 0.29137(11) 0.75131(9) 0.0486(6) Uani 1 1 d . . . . .
H42A H 0.7975 0.2605 0.7275 0.058 Uiso 1 1 calc R U . . .
C43 C 0.84449(17) 0.29595(11) 0.79492(9) 0.0460(6) Uani 1 1 d . . . . .
H43A H 0.8867 0.2690 0.8070 0.055 Uiso 1 1 calc R U . . .
C44 C 0.81969(15) 0.34836(10) 0.81811(9) 0.0393(5) Uani 1 1 d . . . . .
C45 C 0.84171(16) 0.37119(10) 0.86510(9) 0.0411(6) Uani 1 1 d . . . . .
H45A H 0.8103 0.4047 0.8755 0.049 Uiso 1 1 calc R U . . .
C50 C 0.6365(9) 0.6114(4) 0.9082(4) 0.0557(18) Uani 0.53(2) 1 d D U P C 1
H50A H 0.5797 0.6299 0.9184 0.067 Uiso 0.53(2) 1 calc R U P C 1
C51 C 0.6857(9) 0.5929(4) 0.9559(4) 0.068(2) Uani 0.53(2) 1 d D U P C 1
H51A H 0.6471 0.5682 0.9769 0.082 Uiso 0.53(2) 1 calc R U P C 1
H51B H 0.7380 0.5698 0.9464 0.082 Uiso 0.53(2) 1 calc R U P C 1
C52 C 0.7142(10) 0.6459(5) 0.9862(4) 0.078(2) Uani 0.53(2) 1 d D U P C 1
H52A H 0.6615 0.6659 0.9995 0.093 Uiso 0.53(2) 1 calc R U P C 1
H52B H 0.7499 0.6331 1.0155 0.093 Uiso 0.53(2) 1 calc R U P C 1
C53 C 0.7672(8) 0.6877(6) 0.9548(5) 0.071(2) Uani 0.53(2) 1 d D U P C 1
H53A H 0.7830 0.7219 0.9755 0.085 Uiso 0.53(2) 1 calc R U P C 1
H53B H 0.8222 0.6688 0.9435 0.085 Uiso 0.53(2) 1 calc R U P C 1
C54 C 0.7153(12) 0.7067(5) 0.9097(6) 0.072(2) Uani 0.53(2) 1 d D U P C 1
H54A H 0.7510 0.7337 0.8891 0.086 Uiso 0.53(2) 1 calc R U P C 1
H54B H 0.6620 0.7276 0.9210 0.086 Uiso 0.53(2) 1 calc R U P C 1
C55 C 0.6885(12) 0.6543(7) 0.8772(4) 0.0625(19) Uani 0.53(2) 1 d D U P C 1
H55A H 0.6526 0.6676 0.8483 0.075 Uiso 0.53(2) 1 calc R U P C 1
H55B H 0.7417 0.6352 0.8637 0.075 Uiso 0.53(2) 1 calc R U P C 1
C50B C 0.6459(11) 0.6079(4) 0.9114(5) 0.057(2) Uani 0.47(2) 1 d D U P C 2
H50B H 0.5935 0.6242 0.9293 0.068 Uiso 0.47(2) 1 calc R U P C 2
C51B C 0.7177(11) 0.5956(5) 0.9507(5) 0.070(2) Uani 0.47(2) 1 d D U P C 2
H51C H 0.6952 0.5678 0.9761 0.084 Uiso 0.47(2) 1 calc R U P C 2
H51D H 0.7690 0.5778 0.9337 0.084 Uiso 0.47(2) 1 calc R U P C 2
C52B C 0.7464(11) 0.6516(5) 0.9772(4) 0.076(2) Uani 0.47(2) 1 d D U P C 2
H52C H 0.6964 0.6673 0.9969 0.091 Uiso 0.47(2) 1 calc R U P C 2
H52D H 0.7945 0.6427 1.0011 0.091 Uiso 0.47(2) 1 calc R U P C 2
C53B C 0.7773(9) 0.6967(6) 0.9401(6) 0.071(2) Uani 0.47(2) 1 d D U P C 2
H53C H 0.7891 0.7333 0.9584 0.086 Uiso 0.47(2) 1 calc R U P C 2
H53D H 0.8330 0.6836 0.9246 0.086 Uiso 0.47(2) 1 calc R U P C 2
C54B C 0.7112(13) 0.7079(6) 0.8994(6) 0.067(2) Uani 0.47(2) 1 d D U P C 2
H54C H 0.7379 0.7334 0.8735 0.081 Uiso 0.47(2) 1 calc R U P C 2
H54D H 0.6605 0.7287 0.9141 0.081 Uiso 0.47(2) 1 calc R U P C 2
C55B C 0.6784(14) 0.6524(8) 0.8739(5) 0.062(2) Uani 0.47(2) 1 d D U P C 2
H55C H 0.6302 0.6623 0.8503 0.074 Uiso 0.47(2) 1 calc R U P C 2
H55D H 0.7268 0.6353 0.8538 0.074 Uiso 0.47(2) 1 calc R U P C 2
C70 C 0.91380(18) 0.37536(11) 0.94761(9) 0.0485(6) Uani 1 1 d . . . . .
H70 H 0.8763 0.4107 0.9509 0.058 Uiso 1 1 calc R U . . .
C71 C 0.88460(19) 0.33242(13) 0.98721(9) 0.0580(7) Uani 1 1 d . . . . .
H71A H 0.9187 0.2961 0.9836 0.070 Uiso 1 1 calc R U . . .
H71B H 0.8217 0.3231 0.9822 0.070 Uiso 1 1 calc R U . . .
C72 C 0.8980(2) 0.35709(16) 1.04007(10) 0.0738(9) Uani 1 1 d . . . . .
H72A H 0.8592 0.3911 1.0449 0.089 Uiso 1 1 calc R U . . .
H72B H 0.8818 0.3275 1.0655 0.089 Uiso 1 1 calc R U . . .
C73 C 0.9926(2) 0.37510(15) 1.04794(10) 0.0694(9) Uani 1 1 d . . . . .
H73A H 0.9990 0.3928 1.0818 0.083 Uiso 1 1 calc R U . . .
H73B H 1.0308 0.3404 1.0465 0.083 Uiso 1 1 calc R U . . .
C74 C 1.0213(2) 0.41745(15) 1.00874(11) 0.0721(9) Uani 1 1 d . . . . .
H74A H 1.0842 0.4268 1.0138 0.086 Uiso 1 1 calc R U . . .
H74B H 0.9873 0.4538 1.0125 0.086 Uiso 1 1 calc R U . . .
C75 C 1.0082(2) 0.39339(14) 0.95527(10) 0.0632(8) Uani 1 1 d . . . . .
H75A H 1.0241 0.4234 0.9301 0.076 Uiso 1 1 calc R U . . .
H75B H 1.0472 0.3596 0.9501 0.076 Uiso 1 1 calc R U . . .
S1 S 0.4291(5) 0.7197(4) 0.9047(3) 0.0574(17) Uani 0.216(3) 1 d D U P D 1
O1 O 0.4389(10) 0.7341(6) 0.9610(4) 0.094(4) Uani 0.216(3) 1 d D U P D 1
O2 O 0.4762(9) 0.7561(6) 0.8722(5) 0.052(3) Uani 0.216(3) 1 d D U P D 1
O3 O 0.4263(12) 0.6594(4) 0.8956(5) 0.062(3) Uani 0.216(3) 1 d D U P D 1
C1 C 0.3152(7) 0.7418(6) 0.9002(5) 0.064(2) Uani 0.216(3) 1 d D U P D 1
F1 F 0.2715(9) 0.7233(6) 0.9403(6) 0.075(3) Uani 0.216(3) 1 d D U P D 1
F2 F 0.2755(10) 0.7184(10) 0.8596(6) 0.063(4) Uani 0.216(3) 1 d D U P D 1
F3 F 0.3048(13) 0.7988(6) 0.8984(8) 0.081(4) Uani 0.216(3) 1 d D U P D 1
S1B S 0.4287(5) 0.7173(4) 0.8757(3) 0.0621(17) Uani 0.242(3) 1 d D U P E 2
O1B O 0.4952(5) 0.7417(4) 0.9131(4) 0.060(2) Uani 0.242(3) 1 d D U P E 2
O2B O 0.4344(7) 0.7433(4) 0.8284(3) 0.060(2) Uani 0.242(3) 1 d D U P E 2
O3B O 0.4229(14) 0.6558(4) 0.8789(8) 0.063(4) Uani 0.242(3) 1 d D U P E 2
C1B C 0.3274(6) 0.7409(6) 0.9039(4) 0.066(2) Uani 0.242(3) 1 d D U P E 2
F1B F 0.3152(8) 0.7189(6) 0.9494(4) 0.086(3) Uani 0.242(3) 1 d D U P E 2
F2B F 0.2608(8) 0.7187(8) 0.8758(5) 0.088(3) Uani 0.242(3) 1 d D U P E 2
F3B F 0.3181(12) 0.7977(5) 0.9066(6) 0.055(3) Uani 0.242(3) 1 d D U P E 2
S1C S 0.4375(2) 0.71747(17) 0.88830(14) 0.0449(8) Uani 0.542(3) 1 d D U P F 3
O1C O 0.4748(4) 0.7240(2) 0.9410(2) 0.0758(15) Uani 0.542(3) 1 d D U P F 3
O2C O 0.4678(4) 0.7593(3) 0.8538(3) 0.0615(17) Uani 0.542(3) 1 d D U P F 3
O3C O 0.4352(7) 0.6588(2) 0.8721(4) 0.063(2) Uani 0.542(3) 1 d D U P F 3
C1C C 0.3243(4) 0.7354(3) 0.9005(3) 0.0631(15) Uani 0.542(3) 1 d D U P F 3
F1C F 0.2875(5) 0.7011(3) 0.9344(3) 0.0884(18) Uani 0.542(3) 1 d D U P F 3
F2C F 0.2788(6) 0.7315(4) 0.8567(3) 0.090(2) Uani 0.542(3) 1 d D U P F 3
F3C F 0.3149(7) 0.7899(3) 0.9160(3) 0.089(2) Uani 0.542(3) 1 d D U P F 3


_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 N3 2.072(5) . ?
Fe1 N4 2.103(2) . ?
Fe1 N10B 2.113(7) . ?
Fe1 N2 2.116(2) . ?
Fe1 N10 2.138(5) . ?
Fe1 N3B 2.145(5) . ?
Fe1 N1 2.256(2) . ?
N1 C20 1.472(5) . ?
N1 C30B 1.472(7) . ?
N1 C40 1.473(3) . ?
N1 C20B 1.477(8) . ?
N1 C30 1.484(5) . ?
N2 C21B 1.350(8) . ?
N2 C21 1.356(5) . ?
N2 C24 1.388(3) . ?
N4 C41 1.338(3) . ?
N4 C44 1.399(3) . ?
N5 C25 1.295(4) . ?
N5 C50 1.456(6) . ?
N5 C50B 1.471(6) . ?
N5 H5 0.81(3) . ?
N7 C45 1.304(3) . ?
N7 C70 1.476(3) . ?
N7 H7 0.85(3) . ?
N10 N11 1.055(7) . ?
N11 N12 1.233(8) . ?
N10B N11B 1.036(9) . ?
N11B N12B 1.237(10) . ?
C20 C21 1.493(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.414(7) . ?
C22 C23 1.367(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.426(6) . ?
C23 H23A 0.9500 . ?
C20B C21B 1.491(9) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.406(9) . ?
C22B C23B 1.367(9) . ?
C22B H22B 0.9500 . ?
C23B C24 1.422(8) . ?
C23B H23B 0.9500 . ?
C24 C25 1.394(4) . ?
C25 H25A 0.9500 . ?
C30 C31 1.500(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N3 1.347(7) . ?
C31 C32 1.396(6) . ?
N3 C34 1.400(6) . ?
C32 C33 1.400(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.383(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.376(7) . ?
C35 N6 1.296(6) . ?
C35 H35 0.9500 . ?
N6 C60 1.521(6) . ?
N6 H6 0.8800 . ?
C60 C65 1.507(7) . ?
C60 C61 1.527(7) . ?
C60 H60 1.0000 . ?
C61 C62 1.531(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.541(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.495(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.551(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C30B C31B 1.497(7) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B N3B 1.364(7) . ?
C31B C32B 1.405(7) . ?
N3B C34B 1.424(7) . ?
C32B C33B 1.377(8) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.395(8) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.370(8) . ?
C35B N6B 1.262(7) . ?
C35B H35B 0.9500 . ?
N6B C60B 1.533(8) . ?
N6B H6B 0.8800 . ?
C60B C61B 1.511(8) . ?
C60B C65B 1.515(8) . ?
C60B H60B 1.0000 . ?
C61B C62B 1.539(9) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C63B 1.524(9) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B C64B 1.475(10) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B C65B 1.544(8) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C40 C41 1.497(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.406(4) . ?
C42 C43 1.377(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.407(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.391(3) . ?
C45 H45A 0.9500 . ?
C50 C55 1.509(7) . ?
C50 C51 1.528(7) . ?
C50 H50A 1.0000 . ?
C51 C52 1.526(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.509(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.497(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.539(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C50B C55B 1.512(7) . ?
C50B C51B 1.535(8) . ?
C50B H50B 1.0000 . ?
C51B C52B 1.533(8) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B C53B 1.505(8) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B C54B 1.496(8) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B C55B 1.531(7) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C70 C71 1.509(4) . ?
C70 C75 1.509(4) . ?
C70 H70 1.0000 . ?
C71 C72 1.524(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.513(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.490(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.533(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
S1 O2 1.400(8) . ?
S1 O3 1.413(7) . ?
S1 O1 1.532(8) . ?
S1 C1 1.812(8) . ?
C1 F3 1.324(8) . ?
C1 F1 1.324(8) . ?
C1 F2 1.347(8) . ?
S1B O2B 1.391(7) . ?
S1B O3B 1.423(7) . ?
S1B O1B 1.525(8) . ?
S1B C1B 1.799(7) . ?
C1B F1B 1.319(8) . ?
C1B F3B 1.321(8) . ?
C1B F2B 1.357(8) . ?
S1C O2C 1.406(5) . ?
S1C O3C 1.420(5) . ?
S1C O1C 1.513(5) . ?
S1C C1C 1.802(5) . ?
C1C F1C 1.319(5) . ?
C1C F3C 1.331(6) . ?
C1C F2C 1.354(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
N3 Fe1 N4 120.7(7) . . ?
N4 Fe1 N10B 106.0(5) . . ?
N3 Fe1 N2 112.0(6) . . ?
N4 Fe1 N2 113.46(8) . . ?
N10B Fe1 N2 107.5(4) . . ?
N3 Fe1 N10 107.8(5) . . ?
N4 Fe1 N10 96.9(3) . . ?
N2 Fe1 N10 102.9(3) . . ?
N4 Fe1 N3B 117.1(9) . . ?
N10B Fe1 N3B 96.5(6) . . ?
N2 Fe1 N3B 113.9(8) . . ?
N3 Fe1 N1 78.1(2) . . ?
N4 Fe1 N1 76.65(8) . . ?
N10B Fe1 N1 172.0(5) . . ?
N2 Fe1 N1 77.69(8) . . ?
N10 Fe1 N1 173.0(4) . . ?
N3B Fe1 N1 75.6(3) . . ?
C20 N1 C40 110.0(5) . . ?
C30B N1 C40 121.0(6) . . ?
C30B N1 C20B 99.1(14) . . ?
C40 N1 C20B 117.7(10) . . ?
C20 N1 C30 119.5(7) . . ?
C40 N1 C30 106.9(4) . . ?
C20 N1 Fe1 105.8(5) . . ?
C30B N1 Fe1 105.6(5) . . ?
C40 N1 Fe1 106.35(15) . . ?
C20B N1 Fe1 105.8(10) . . ?
C30 N1 Fe1 107.5(4) . . ?
C21B N2 C24 101.3(8) . . ?
C21 N2 C24 107.0(4) . . ?
C21B N2 Fe1 117.3(8) . . ?
C21 N2 Fe1 111.3(4) . . ?
C24 N2 Fe1 141.42(18) . . ?
C41 N4 C44 106.16(19) . . ?
C41 N4 Fe1 114.42(16) . . ?
C44 N4 Fe1 138.74(15) . . ?
C25 N5 C50 123.3(6) . . ?
C25 N5 C50B 128.0(7) . . ?
C25 N5 H5 120(2) . . ?
C50 N5 H5 116(2) . . ?
C50B N5 H5 112(2) . . ?
C45 N7 C70 123.1(2) . . ?
C45 N7 H7 120(2) . . ?
C70 N7 H7 117(2) . . ?
N11 N10 Fe1 145.5(9) . . ?
N10 N11 N12 173(2) . . ?
N11B N10B Fe1 131(2) . . ?
N10B N11B N12B 163(3) . . ?
N1 C20 C21 105.4(9) . . ?
N1 C20 H20A 110.7 . . ?
C21 C20 H20A 110.7 . . ?
N1 C20 H20B 110.7 . . ?
C21 C20 H20B 110.7 . . ?
H20A C20 H20B 108.8 . . ?
N2 C21 C22 111.0(6) . . ?
N2 C21 C20 121.9(8) . . ?
C22 C21 C20 127.1(5) . . ?
C23 C22 C21 105.7(5) . . ?
C23 C22 H22A 127.2 . . ?
C21 C22 H22A 127.2 . . ?
C22 C23 C24 108.7(5) . . ?
C22 C23 H23A 125.7 . . ?
C24 C23 H23A 125.7 . . ?
N1 C20B C21B 115.6(15) . . ?
N1 C20B H20C 108.4 . . ?
C21B C20B H20C 108.4 . . ?
N1 C20B H20D 108.4 . . ?
C21B C20B H20D 108.4 . . ?
H20C C20B H20D 107.5 . . ?
N2 C21B C22B 113.4(10) . . ?
N2 C21B C20B 115.6(14) . . ?
C22B C21B C20B 131.1(10) . . ?
C23B C22B C21B 107.5(10) . . ?
C23B C22B H22B 126.3 . . ?
C21B C22B H22B 126.3 . . ?
C22B C23B C24 103.3(9) . . ?
C22B C23B H23B 128.4 . . ?
C24 C23B H23B 128.4 . . ?
N2 C24 C25 126.2(3) . . ?
N2 C24 C23B 113.8(8) . . ?
C25 C24 C23B 119.2(8) . . ?
N2 C24 C23 107.5(5) . . ?
C25 C24 C23 125.9(5) . . ?
N5 C25 C24 127.5(3) . . ?
N5 C25 H25A 116.2 . . ?
C24 C25 H25A 116.2 . . ?
N1 C30 C31 111.1(5) . . ?
N1 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
N1 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N3 C31 C32 110.4(5) . . ?
N3 C31 C30 116.8(6) . . ?
C32 C31 C30 132.5(6) . . ?
C31 N3 C34 107.2(5) . . ?
C31 N3 Fe1 117.9(5) . . ?
C34 N3 Fe1 133.1(5) . . ?
C31 C32 C33 105.8(5) . . ?
C31 C32 H32A 127.1 . . ?
C33 C32 H32A 127.1 . . ?
C34 C33 C32 108.2(5) . . ?
C34 C33 H33A 125.9 . . ?
C32 C33 H33A 125.9 . . ?
C35 C34 C33 132.1(6) . . ?
C35 C34 N3 119.9(6) . . ?
C33 C34 N3 107.9(5) . . ?
N6 C35 C34 128.5(6) . . ?
N6 C35 H35 115.8 . . ?
C34 C35 H35 115.8 . . ?
C35 N6 C60 117.5(6) . . ?
C35 N6 H6 121.3 . . ?
C60 N6 H6 121.3 . . ?
C65 C60 N6 107.3(5) . . ?
C65 C60 C61 109.9(5) . . ?
N6 C60 C61 110.2(5) . . ?
C65 C60 H60 109.8 . . ?
N6 C60 H60 109.8 . . ?
C61 C60 H60 109.8 . . ?
C60 C61 C62 109.3(5) . . ?
C60 C61 H61A 109.8 . . ?
C62 C61 H61A 109.8 . . ?
C60 C61 H61B 109.8 . . ?
C62 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
C61 C62 C63 110.0(5) . . ?
C61 C62 H62A 109.7 . . ?
C63 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
C63 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C64 C63 C62 111.0(6) . . ?
C64 C63 H63A 109.4 . . ?
C62 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
C62 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C63 C64 C65 110.9(5) . . ?
C63 C64 H64A 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 108.0 . . ?
C60 C65 C64 108.8(5) . . ?
C60 C65 H65A 109.9 . . ?
C64 C65 H65A 109.9 . . ?
C60 C65 H65B 109.9 . . ?
C64 C65 H65B 109.9 . . ?
H65A C65 H65B 108.3 . . ?
N1 C30B C31B 104.9(7) . . ?
N1 C30B H30C 110.8 . . ?
C31B C30B H30C 110.8 . . ?
N1 C30B H30D 110.8 . . ?
C31B C30B H30D 110.8 . . ?
H30C C30B H30D 108.8 . . ?
N3B C31B C32B 113.5(6) . . ?
N3B C31B C30B 120.7(7) . . ?
C32B C31B C30B 125.7(7) . . ?
C31B N3B C34B 101.7(6) . . ?
C31B N3B Fe1 111.7(5) . . ?
C34B N3B Fe1 146.3(6) . . ?
C33B C32B C31B 105.9(6) . . ?
C33B C32B H32B 127.0 . . ?
C31B C32B H32B 127.0 . . ?
C32B C33B C34B 106.7(6) . . ?
C32B C33B H33B 126.7 . . ?
C34B C33B H33B 126.7 . . ?
C35B C34B C33B 121.2(7) . . ?
C35B C34B N3B 127.3(7) . . ?
C33B C34B N3B 111.5(6) . . ?
N6B C35B C34B 130.2(8) . . ?
N6B C35B H35B 114.9 . . ?
C34B C35B H35B 114.9 . . ?
C35B N6B C60B 118.4(8) . . ?
C35B N6B H6B 120.8 . . ?
C60B N6B H6B 120.8 . . ?
C61B C60B C65B 110.1(8) . . ?
C61B C60B N6B 108.4(7) . . ?
C65B C60B N6B 106.1(7) . . ?
C61B C60B H60B 110.7 . . ?
C65B C60B H60B 110.7 . . ?
N6B C60B H60B 110.7 . . ?
C60B C61B C62B 110.8(6) . . ?
C60B C61B H61C 109.5 . . ?
C62B C61B H61C 109.5 . . ?
C60B C61B H61D 109.5 . . ?
C62B C61B H61D 109.5 . . ?
H61C C61B H61D 108.1 . . ?
C63B C62B C61B 108.8(7) . . ?
C63B C62B H62C 109.9 . . ?
C61B C62B H62C 109.9 . . ?
C63B C62B H62D 109.9 . . ?
C61B C62B H62D 109.9 . . ?
H62C C62B H62D 108.3 . . ?
C64B C63B C62B 110.2(7) . . ?
C64B C63B H63C 109.6 . . ?
C62B C63B H63C 109.6 . . ?
C64B C63B H63D 109.6 . . ?
C62B C63B H63D 109.6 . . ?
H63C C63B H63D 108.1 . . ?
C63B C64B C65B 112.3(8) . . ?
C63B C64B H64C 109.1 . . ?
C65B C64B H64C 109.1 . . ?
C63B C64B H64D 109.1 . . ?
C65B C64B H64D 109.1 . . ?
H64C C64B H64D 107.9 . . ?
C60B C65B C64B 108.5(7) . . ?
C60B C65B H65C 110.0 . . ?
C64B C65B H65C 110.0 . . ?
C60B C65B H65D 110.0 . . ?
C64B C65B H65D 110.0 . . ?
H65C C65B H65D 108.4 . . ?
N1 C40 C41 109.0(2) . . ?
N1 C40 H40A 109.9 . . ?
C41 C40 H40A 109.9 . . ?
N1 C40 H40B 109.9 . . ?
C41 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
N4 C41 C42 111.1(2) . . ?
N4 C41 C40 119.9(2) . . ?
C42 C41 C40 128.9(2) . . ?
C43 C42 C41 106.9(2) . . ?
C43 C42 H42A 126.6 . . ?
C41 C42 H42A 126.6 . . ?
C42 C43 C44 106.6(2) . . ?
C42 C43 H43A 126.7 . . ?
C44 C43 H43A 126.7 . . ?
C45 C44 N4 119.8(2) . . ?
C45 C44 C43 130.6(2) . . ?
N4 C44 C43 109.2(2) . . ?
N7 C45 C44 127.0(2) . . ?
N7 C45 H45A 116.5 . . ?
C44 C45 H45A 116.5 . . ?
N5 C50 C55 112.6(10) . . ?
N5 C50 C51 106.0(8) . . ?
C55 C50 C51 112.0(7) . . ?
N5 C50 H50A 108.7 . . ?
C55 C50 H50A 108.7 . . ?
C51 C50 H50A 108.7 . . ?
C52 C51 C50 110.5(6) . . ?
C52 C51 H51A 109.6 . . ?
C50 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C50 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C53 C52 C51 112.0(6) . . ?
C53 C52 H52A 109.2 . . ?
C51 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C54 C53 C52 110.2(7) . . ?
C54 C53 H53A 109.6 . . ?
C52 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 C55 110.8(7) . . ?
C53 C54 H54A 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C50 C55 C54 110.5(8) . . ?
C50 C55 H55A 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
N5 C50B C55B 105.1(10) . . ?
N5 C50B C51B 116.2(9) . . ?
C55B C50B C51B 109.7(8) . . ?
N5 C50B H50B 108.5 . . ?
C55B C50B H50B 108.5 . . ?
C51B C50B H50B 108.5 . . ?
C52B C51B C50B 110.9(6) . . ?
C52B C51B H51C 109.5 . . ?
C50B C51B H51C 109.5 . . ?
C52B C51B H51D 109.5 . . ?
C50B C51B H51D 109.5 . . ?
H51C C51B H51D 108.0 . . ?
C53B C52B C51B 111.9(7) . . ?
C53B C52B H52C 109.2 . . ?
C51B C52B H52C 109.2 . . ?
C53B C52B H52D 109.2 . . ?
C51B C52B H52D 109.2 . . ?
H52C C52B H52D 107.9 . . ?
C54B C53B C52B 112.3(8) . . ?
C54B C53B H53C 109.2 . . ?
C52B C53B H53C 109.2 . . ?
C54B C53B H53D 109.2 . . ?
C52B C53B H53D 109.2 . . ?
H53C C53B H53D 107.9 . . ?
C53B C54B C55B 113.1(8) . . ?
C53B C54B H54C 109.0 . . ?
C55B C54B H54C 109.0 . . ?
C53B C54B H54D 109.0 . . ?
C55B C54B H54D 109.0 . . ?
H54C C54B H54D 107.8 . . ?
C50B C55B C54B 112.6(7) . . ?
C50B C55B H55C 109.1 . . ?
C54B C55B H55C 109.1 . . ?
C50B C55B H55D 109.1 . . ?
C54B C55B H55D 109.1 . . ?
H55C C55B H55D 107.8 . . ?
N7 C70 C71 110.7(2) . . ?
N7 C70 C75 110.7(2) . . ?
C71 C70 C75 111.6(2) . . ?
N7 C70 H70 107.9 . . ?
C71 C70 H70 107.9 . . ?
C75 C70 H70 107.9 . . ?
C70 C71 C72 110.7(2) . . ?
C70 C71 H71A 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 108.1 . . ?
C73 C72 C71 110.9(3) . . ?
C73 C72 H72A 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 108.0 . . ?
C74 C73 C72 111.3(3) . . ?
C74 C73 H73A 109.4 . . ?
C72 C73 H73A 109.4 . . ?
C74 C73 H73B 109.4 . . ?
C72 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
C73 C74 C75 111.5(2) . . ?
C73 C74 H74A 109.3 . . ?
C75 C74 H74A 109.3 . . ?
C73 C74 H74B 109.3 . . ?
C75 C74 H74B 109.3 . . ?
H74A C74 H74B 108.0 . . ?
C70 C75 C74 110.4(2) . . ?
C70 C75 H75A 109.6 . . ?
C74 C75 H75A 109.6 . . ?
C70 C75 H75B 109.6 . . ?
C74 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
O2 S1 O3 120.0(8) . . ?
O2 S1 O1 114.7(8) . . ?
O3 S1 O1 112.6(8) . . ?
O2 S1 C1 106.3(7) . . ?
O3 S1 C1 103.8(7) . . ?
O1 S1 C1 95.5(7) . . ?
F3 C1 F1 106.9(10) . . ?
F3 C1 F2 108.4(10) . . ?
F1 C1 F2 106.5(10) . . ?
F3 C1 S1 113.4(9) . . ?
F1 C1 S1 109.7(8) . . ?
F2 C1 S1 111.6(9) . . ?
O2B S1B O3B 119.2(9) . . ?
O2B S1B O1B 112.6(7) . . ?
O3B S1B O1B 111.7(9) . . ?
O2B S1B C1B 107.3(6) . . ?
O3B S1B C1B 102.9(8) . . ?
O1B S1B C1B 100.8(6) . . ?
F1B C1B F3B 108.5(9) . . ?
F1B C1B F2B 104.6(9) . . ?
F3B C1B F2B 108.9(10) . . ?
F1B C1B S1B 112.5(8) . . ?
F3B C1B S1B 114.5(9) . . ?
F2B C1B S1B 107.4(8) . . ?
O2C S1C O3C 117.8(5) . . ?
O2C S1C O1C 114.0(4) . . ?
O3C S1C O1C 112.5(5) . . ?
O2C S1C C1C 105.8(3) . . ?
O3C S1C C1C 104.4(4) . . ?
O1C S1C C1C 99.8(3) . . ?
F1C C1C F3C 108.1(6) . . ?
F1C C1C F2C 109.0(6) . . ?
F3C C1C F2C 105.7(6) . . ?
F1C C1C S1C 113.0(5) . . ?
F3C C1C S1C 112.0(6) . . ?
F2C C1C S1C 108.7(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 N10 0.81(3) 2.09(3) 2.898(9) 170(3) .
N5 H5 N10B 0.81(3) 2.12(4) 2.931(14) 173(3) .
N7 H7 O2 0.85(3) 2.12(3) 2.961(13) 173(3) 8_755
N7 H7 O1B 0.85(3) 2.27(3) 3.020(10) 148(3) 8_755
N7 H7 O2C 0.85(3) 2.30(3) 3.131(7) 167(3) 8_755
N6 H6 O3 0.88 2.57 3.452(14) 175.2 6_657
N6B H6B N10B 0.88 2.06 2.94(2) 174.0 .

_refine_diff_density_max         0.449
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.042

_shelxl_version_number           2014-3


_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pbca '
_vrf_CHEMW03_cm32cas-sr          
; 
PROBLEM: ALERT: The ratio of given/expected molecular weight as 
RESPONSE: Solvent molecules were squeezed out of the unit cell.  The 
atoms were not removed from the formula to more accurately represent 
the composition of the crystal. 
;
# end Validation Reply Form 

_platon_squeeze_details          
; 
There were a total of 94 electrons squeezed out per asymmetric 
unit.  This corresponds to 2 dimethylformamide molecules in each asymmetric 
unit. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 317 94 ' '
2 0.000 0.500 0.500 317 94 ' '
3 0.500 0.500 0.000 318 94 ' '
4 0.500 1.000 0.500 317 94 ' '
####################################################################### 
# 
# 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_cm50cas
_database_code_depnum_ccdc_archive 'CCDC 1049544'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014

_chemical_name_systematic        
; 
? 
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 H51 Co N10), 2(C F3 O3 S), 1.5(C6 H6)'
_chemical_formula_sum            'C83 H111 Co2 F6 N20 O6 S2'
_chemical_formula_structural     ?
_chemical_formula_weight         1780.89

_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_compound_source        ?

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'
F F 0.0171 0.0103 '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/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                   15.471(4)
_cell_length_b                   23.427(6)
_cell_length_c                   24.935(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.761(3)
_cell_angle_gamma                90
_cell_volume                     8848(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    166(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.42
_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             3748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.255
_exptl_crystal_id                cm50c

_exptl_crystal_preparation       
; 
The data crystal was mounted using ??oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0, 1, -1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    0.497
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8584
_exptl_absorpt_correction_T_max  0.9133
_exptl_absorpt_process_details   'SHELXTL/XPREP V2013/3 (Bruker, 2013)'

_exptl_special_details           
; 
One distinct cell was identified using APEX2 (Bruker, 2013). 
Four frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2013) then corrected for absorption by 
integration using SHELXTL/XPREP V2013/3 (Bruker, 2013) before using 
SAINT/SADABS v2012/1 (Bruker, 2012) to sort, merge, and scale 
the combined data.  No decay correction was applied. 
;

_diffrn_ambient_temperature      166(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  cm50c
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16701

_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.205
_diffrn_reflns_theta_max         25.656
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16701
_reflns_number_gt                13176
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 V2013.10-0 (Bruker, 2013)'

_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2013/3, SADABS V2012/1, TWINABS V2012/1 
(Bruker, 2012 & 2013) 
;
_computing_structure_solution    'SHELX-2013-4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELX-2013-4 (Sheldrick, 2013)'
_computing_molecular_graphics    
; 
SHELXTL v2013-4 (Bruker, 2013), CrystalMaker v2.7.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V2013-1 (Bruker, 2013)'

_refine_special_details          
; 
Structure was phased by direct methods (Sheldrick, 
2008).  Systematic conditions suggested the un??ambiguous space group. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F².  The highest peaks in 
the final difference Fourier map were in the vicinity of the disordered 
benzene molecule and outer sphere triflate anion; the 
final map had no other significant features.  A final analysis of 
variance between observed and calculated structure factors showed little 
dependence on amplitude and resolution. 
 
For the data crystal, mean I/σ(I) was less than 1 for reflections beyond 
0.86 Å resolution.  Reflections between 1 and 0.81Å resolution were used 
for least-squares refinement to improve the data-to-variable ratio at the 
expense of agreement factors. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+4.8905P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16701
_refine_ls_number_parameters     1448
_refine_ls_number_restraints     1689
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.092
_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 0.31666(2) 0.16984(2) 0.29203(2) 0.02500(7) Uani 1 1 d . . . . .
N20 N 0.26846(12) 0.12789(7) 0.35302(7) 0.0312(4) Uani 1 1 d . . . . .
N21 N 0.20286(14) 0.11776(8) 0.36349(8) 0.0388(4) Uani 1 1 d . . . . .
N22 N 0.13498(16) 0.10630(11) 0.37621(11) 0.0691(7) Uani 1 1 d . . . . .
N1 N 0.36754(11) 0.22126(7) 0.22993(7) 0.0298(4) Uani 1 1 d . . . . .
N2 N 0.25699(11) 0.24796(7) 0.29656(6) 0.0264(4) Uani 1 1 d . . . . .
N3 N 0.28324(11) 0.12073(7) 0.22299(7) 0.0315(4) Uani 1 1 d . . . . .
N4 N 0.45175(11) 0.16328(7) 0.31848(6) 0.0270(4) Uani 1 1 d . . . . .
N5 N 0.15715(13) 0.27814(8) 0.41453(7) 0.0373(4) Uani 1 1 d . . . . .
H5 H 0.1276(18) 0.3086(12) 0.4055(11) 0.056 Uiso 1 1 d . U . . .
N6 N 0.12447(15) 0.00797(9) 0.23222(9) 0.0481(5) Uani 1 1 d . . . . .
H6 H 0.107(2) -0.0052(13) 0.1976(13) 0.072 Uiso 1 1 d . U . . .
N7 N 0.42202(13) 0.05978(8) 0.38338(8) 0.0348(4) Uani 1 1 d . . . . .
H7 H 0.3774(18) 0.0777(11) 0.3741(11) 0.052 Uiso 1 1 d . U . . .
C20 C 0.29879(14) 0.26324(9) 0.20848(8) 0.0328(5) Uani 1 1 d . . . . .
H20A H 0.2540 0.2458 0.1790 0.039 Uiso 1 1 calc R U . . .
H20B H 0.3252 0.2963 0.1930 0.039 Uiso 1 1 calc R U . . .
C21 C 0.25646(13) 0.28250(9) 0.25391(8) 0.0293(4) Uani 1 1 d . . . . .
C22 C 0.21081(15) 0.33336(9) 0.25859(9) 0.0382(5) Uani 1 1 d . . . . .
H22A H 0.2027 0.3644 0.2336 0.046 Uiso 1 1 calc R U . . .
C23 C 0.18026(16) 0.32952(9) 0.30625(9) 0.0395(5) Uani 1 1 d . . . . .
H23A H 0.1461 0.3572 0.3204 0.047 Uiso 1 1 calc R U . . .
C24 C 0.20922(13) 0.27660(9) 0.33025(8) 0.0298(4) Uani 1 1 d . . . . .
C25 C 0.20170(13) 0.25502(9) 0.38100(8) 0.0300(4) Uani 1 1 d . . . . .
H25A H 0.2317 0.2203 0.3923 0.036 Uiso 1 1 calc R U . . .
C30 C 0.38503(15) 0.18225(9) 0.18708(9) 0.0364(5) Uani 1 1 d . . . . .
H30A H 0.4458 0.1670 0.1974 0.044 Uiso 1 1 calc R U . . .
H30B H 0.3795 0.2031 0.1520 0.044 Uiso 1 1 calc R U . . .
C31 C 0.32013(15) 0.13448(9) 0.18070(8) 0.0342(5) Uani 1 1 d . . . . .
C32 C 0.29123(17) 0.09755(10) 0.13625(9) 0.0444(6) Uani 1 1 d . . . . .
H32A H 0.3080 0.0988 0.1017 0.053 Uiso 1 1 calc R U . . .
C33 C 0.23448(17) 0.05949(10) 0.15207(10) 0.0449(6) Uani 1 1 d . . . . .
H33A H 0.2043 0.0293 0.1306 0.054 Uiso 1 1 calc R U . . .
C34 C 0.22920(14) 0.07346(9) 0.20609(9) 0.0350(5) Uani 1 1 d . . . . .
C35 C 0.18229(15) 0.04908(9) 0.24212(9) 0.0382(5) Uani 1 1 d . . . . .
H35A H 0.1937 0.0641 0.2783 0.046 Uiso 1 1 calc R U . . .
C40 C 0.44921(14) 0.24781(9) 0.26095(9) 0.0330(5) Uani 1 1 d . . . . .
H40A H 0.4347 0.2800 0.2832 0.040 Uiso 1 1 calc R U . . .
H40B H 0.4855 0.2625 0.2355 0.040 Uiso 1 1 calc R U . . .
C41 C 0.49812(14) 0.20278(9) 0.29698(8) 0.0306(4) Uani 1 1 d . . . . .
C42 C 0.58907(14) 0.19265(10) 0.31082(9) 0.0381(5) Uani 1 1 d . . . . .
H42A H 0.6344 0.2150 0.3007 0.046 Uiso 1 1 calc R U . . .
C43 C 0.59951(15) 0.14380(10) 0.34208(9) 0.0384(5) Uani 1 1 d . . . . .
H43A H 0.6538 0.1257 0.3576 0.046 Uiso 1 1 calc R U . . .
C44 C 0.51472(14) 0.12569(9) 0.34671(8) 0.0306(5) Uani 1 1 d . . . . .
C45 C 0.49783(14) 0.07692(9) 0.37473(8) 0.0320(5) Uani 1 1 d . . . . .
H45A H 0.5473 0.0535 0.3892 0.038 Uiso 1 1 calc R U . . .
C50 C 0.15346(15) 0.25541(9) 0.46893(8) 0.0332(5) Uani 1 1 d . . . . .
H50A H 0.2042 0.2287 0.4804 0.040 Uiso 1 1 calc R U . . .
C51 C 0.06840(16) 0.22250(10) 0.46701(9) 0.0426(6) Uani 1 1 d . . . . .
H51A H 0.0659 0.1897 0.4417 0.051 Uiso 1 1 calc R U . . .
H51B H 0.0173 0.2476 0.4530 0.051 Uiso 1 1 calc R U . . .
C52 C 0.06294(18) 0.20093(11) 0.52385(10) 0.0491(6) Uani 1 1 d . . . . .
H52A H 0.0059 0.1811 0.5221 0.059 Uiso 1 1 calc R U . . .
H52B H 0.1110 0.1731 0.5364 0.059 Uiso 1 1 calc R U . . .
C53 C 0.07069(18) 0.24968(11) 0.56458(10) 0.0511(6) Uani 1 1 d . . . . .
H53A H 0.0195 0.2756 0.5540 0.061 Uiso 1 1 calc R U . . .
H53B H 0.0698 0.2343 0.6014 0.061 Uiso 1 1 calc R U . . .
C54 C 0.15482(16) 0.28274(11) 0.56658(9) 0.0430(6) Uani 1 1 d . . . . .
H54A H 0.2059 0.2580 0.5815 0.052 Uiso 1 1 calc R U . . .
H54B H 0.1562 0.3157 0.5915 0.052 Uiso 1 1 calc R U . . .
C55 C 0.16274(16) 0.30404(9) 0.51004(9) 0.0370(5) Uani 1 1 d . . . . .
H55A H 0.1163 0.3329 0.4973 0.044 Uiso 1 1 calc R U . . .
H55B H 0.2208 0.3227 0.5124 0.044 Uiso 1 1 calc R U . . .
C60 C 0.08533(16) -0.01892(10) 0.27429(10) 0.0434(6) Uani 1 1 d . . . . .
H60A H 0.1037 0.0033 0.3090 0.052 Uiso 1 1 calc R U . . .
C61 C 0.12006(17) -0.07935(11) 0.28467(11) 0.0505(6) Uani 1 1 d . . . . .
H61A H 0.1040 -0.1019 0.2505 0.061 Uiso 1 1 calc R U . . .
H61B H 0.1853 -0.0785 0.2955 0.061 Uiso 1 1 calc R U . . .
C62 C 0.0823(2) -0.10776(12) 0.32930(12) 0.0610(7) Uani 1 1 d . . . . .
H62A H 0.1042 -0.1475 0.3343 0.073 Uiso 1 1 calc R U . . .
H62B H 0.1026 -0.0871 0.3643 0.073 Uiso 1 1 calc R U . . .
C63 C -0.0168(2) -0.10801(13) 0.31516(13) 0.0661(8) Uani 1 1 d . . . . .
H63A H -0.0398 -0.1245 0.3460 0.079 Uiso 1 1 calc R U . . .
H63B H -0.0369 -0.1324 0.2826 0.079 Uiso 1 1 calc R U . . .
C64 C -0.05347(19) -0.04836(13) 0.30340(13) 0.0638(8) Uani 1 1 d . . . . .
H64A H -0.0400 -0.0254 0.3374 0.077 Uiso 1 1 calc R U . . .
H64B H -0.1185 -0.0505 0.2915 0.077 Uiso 1 1 calc R U . . .
C65 C -0.01494(18) -0.01867(12) 0.25901(12) 0.0561(7) Uani 1 1 d . . . . .
H65A H -0.0347 -0.0386 0.2236 0.067 Uiso 1 1 calc R U . . .
H65B H -0.0366 0.0212 0.2547 0.067 Uiso 1 1 calc R U . . .
C70 C 0.40669(14) 0.00807(9) 0.41302(9) 0.0343(5) Uani 1 1 d . . . . .
H70A H 0.4639 -0.0129 0.4241 0.041 Uiso 1 1 calc R U . . .
C71 C 0.34114(16) -0.03043(9) 0.37616(9) 0.0404(5) Uani 1 1 d . . . . .
H71A H 0.3658 -0.0422 0.3442 0.048 Uiso 1 1 calc R U . . .
H71B H 0.2859 -0.0091 0.3624 0.048 Uiso 1 1 calc R U . . .
C72 C 0.32078(16) -0.08329(10) 0.40702(10) 0.0449(6) Uani 1 1 d . . . . .
H72A H 0.2752 -0.1064 0.3829 0.054 Uiso 1 1 calc R U . . .
H72B H 0.3747 -0.1069 0.4172 0.054 Uiso 1 1 calc R U . . .
C73 C 0.28825(18) -0.06711(11) 0.45830(11) 0.0530(7) Uani 1 1 d . . . . .
H73A H 0.2310 -0.0470 0.4479 0.064 Uiso 1 1 calc R U . . .
H73B H 0.2787 -0.1021 0.4786 0.064 Uiso 1 1 calc R U . . .
C74 C 0.35413(18) -0.02897(11) 0.49495(10) 0.0498(6) Uani 1 1 d . . . . .
H74A H 0.4096 -0.0503 0.5081 0.060 Uiso 1 1 calc R U . . .
H74B H 0.3302 -0.0176 0.5273 0.060 Uiso 1 1 calc R U . . .
C75 C 0.37347(17) 0.02422(10) 0.46430(9) 0.0420(5) Uani 1 1 d . . . . .
H75A H 0.3191 0.0473 0.4540 0.050 Uiso 1 1 calc R U . . .
H75B H 0.4185 0.0477 0.4885 0.050 Uiso 1 1 calc R U . . .
Co2 Co 0.79184(2) 0.15980(2) 0.21997(2) 0.02808(8) Uani 1 1 d . . . . .
N30 N 0.70216(12) 0.12270(7) 0.15630(7) 0.0311(4) Uani 1 1 d . . . . .
N31 N 0.62544(13) 0.11923(7) 0.14240(8) 0.0375(4) Uani 1 1 d . . . . .
N32 N 0.54966(15) 0.11513(11) 0.12760(11) 0.0666(7) Uani 1 1 d . . . . .
N1A N 0.88557(11) 0.20324(8) 0.28804(7) 0.0366(4) Uani 1 1 d . . . . .
N8 N 0.73925(11) 0.23993(7) 0.22089(7) 0.0289(4) Uani 1 1 d . . . . .
N9 N 0.90828(11) 0.15566(7) 0.19259(8) 0.0352(4) Uani 1 1 d . . . . .
N10 N 0.79332(12) 0.10460(7) 0.28364(7) 0.0349(4) Uani 1 1 d . . . . .
N11 N 0.56998(13) 0.27361(8) 0.10040(7) 0.0359(4) Uani 1 1 d . . . . .
H11 H 0.5429(18) 0.2995(12) 0.1080(11) 0.054 Uiso 1 1 d . U . . .
N12 N 0.82919(15) 0.06339(8) 0.11211(9) 0.0457(5) Uani 1 1 d D . . . .
H12 H 0.792(2) 0.0791(13) 0.1261(12) 0.068 Uiso 1 1 d . U . . .
N13 N 0.61472(14) -0.00026(8) 0.25956(8) 0.0419(5) Uani 1 1 d . . . . .
H13 H 0.6142(18) -0.0161(12) 0.2922(12) 0.063 Uiso 1 1 d . U . . .
C80 C 0.83383(15) 0.24564(10) 0.31167(9) 0.0386(5) Uani 1 1 d . . . . .
H80A H 0.8732 0.2761 0.3303 0.046 Uiso 1 1 calc R U . . .
H80B H 0.8046 0.2272 0.3390 0.046 Uiso 1 1 calc R U . . .
C81 C 0.76616(14) 0.27060(9) 0.26645(8) 0.0314(5) Uani 1 1 d . . . . .
C82 C 0.71975(15) 0.32219(9) 0.26464(9) 0.0370(5) Uani 1 1 d . . . . .
H82A H 0.7280 0.3511 0.2920 0.044 Uiso 1 1 calc R U . . .
C83 C 0.65997(15) 0.32286(9) 0.21563(9) 0.0363(5) Uani 1 1 d . . . . .
H83A H 0.6182 0.3520 0.2028 0.044 Uiso 1 1 calc R U . . .
C84 C 0.67251(13) 0.27186(8) 0.18800(8) 0.0295(4) Uani 1 1 d . . . . .
C85 C 0.63506(13) 0.25204(9) 0.13594(8) 0.0297(4) Uani 1 1 d . . . . .
H85A H 0.6604 0.2182 0.1248 0.036 Uiso 1 1 calc R U . . .
C90 C 0.95241(15) 0.22994(11) 0.26205(11) 0.0470(6) Uani 1 1 d . . . . .
H90A H 1.0067 0.2376 0.2898 0.056 Uiso 1 1 calc R U . . .
H90B H 0.9300 0.2667 0.2451 0.056 Uiso 1 1 calc R U . . .
C91 C 0.97242(14) 0.19040(10) 0.21934(10) 0.0430(6) Uani 1 1 d . . . . .
C92 C 1.05169(16) 0.18294(12) 0.20174(12) 0.0533(7) Uani 1 1 d . . . . .
H92A H 1.1055 0.2027 0.2145 0.064 Uiso 1 1 calc R U . . .
C93 C 1.03646(16) 0.14173(12) 0.16272(11) 0.0523(7) Uani 1 1 d . . . . .
H93A H 1.0782 0.1271 0.1431 0.063 Uiso 1 1 calc R U . . .
C94 C 0.94786(15) 0.12447(10) 0.15652(10) 0.0392(5) Uani 1 1 d . . . . .
C95 C 0.90966(17) 0.08128(10) 0.12126(10) 0.0429(6) Uani 1 1 d . . . . .
H95A H 0.9477 0.0626 0.1014 0.051 Uiso 1 1 calc R U . . .
C100 C 0.92272(16) 0.15871(10) 0.32802(10) 0.0460(6) Uani 1 1 d . . . . .
H10B H 0.9416 0.1758 0.3648 0.055 Uiso 1 1 calc R U . . .
H10C H 0.9749 0.1411 0.3174 0.055 Uiso 1 1 calc R U . . .
C101 C 0.85347(15) 0.11415(10) 0.32925(9) 0.0400(5) Uani 1 1 d . . . . .
C102 C 0.84289(17) 0.07596(10) 0.37126(10) 0.0461(6) Uani 1 1 d . . . . .
H10D H 0.8775 0.0745 0.4074 0.055 Uiso 1 1 calc R U . . .
C103 C 0.77335(17) 0.04165(10) 0.34986(10) 0.0441(6) Uani 1 1 d . . . . .
H10E H 0.7504 0.0115 0.3683 0.053 Uiso 1 1 calc R U . . .
C104 C 0.74206(15) 0.05898(9) 0.29567(9) 0.0367(5) Uani 1 1 d . . . . .
C105 C 0.67312(15) 0.03846(9) 0.25514(9) 0.0369(5) Uani 1 1 d . . . . .
H10F H 0.6682 0.0549 0.2198 0.044 Uiso 1 1 calc R U . . .
C110 C 0.53921(14) 0.24938(9) 0.04540(8) 0.0333(5) Uani 1 1 d . . . . .
H11B H 0.5718 0.2128 0.0435 0.040 Uiso 1 1 calc R U . . .
C111 C 0.56032(15) 0.28901(10) 0.00168(9) 0.0383(5) Uani 1 1 d . . . . .
H11C H 0.6249 0.2953 0.0080 0.046 Uiso 1 1 calc R U . . .
H11D H 0.5314 0.3264 0.0039 0.046 Uiso 1 1 calc R U . . .
C112 C 0.52799(16) 0.26321(11) -0.05497(9) 0.0428(6) Uani 1 1 d . . . . .
H11E H 0.5406 0.2899 -0.0832 0.051 Uiso 1 1 calc R U . . .
H11F H 0.5601 0.2272 -0.0580 0.051 Uiso 1 1 calc R U . . .
C113 C 0.43007(16) 0.25141(11) -0.06512(9) 0.0443(6) Uani 1 1 d . . . . .
H11G H 0.4107 0.2339 -0.1018 0.053 Uiso 1 1 calc R U . . .
H11H H 0.3976 0.2877 -0.0645 0.053 Uiso 1 1 calc R U . . .
C114 C 0.40912(16) 0.21163(10) -0.02185(9) 0.0433(6) Uani 1 1 d . . . . .
H11I H 0.4373 0.1742 -0.0249 0.052 Uiso 1 1 calc R U . . .
H11J H 0.3445 0.2056 -0.0282 0.052 Uiso 1 1 calc R U . . .
C115 C 0.44156(15) 0.23546(10) 0.03577(9) 0.0418(5) Uani 1 1 d . . . . .
H11K H 0.4079 0.2704 0.0405 0.050 Uiso 1 1 calc R U . . .
H11L H 0.4310 0.2071 0.0631 0.050 Uiso 1 1 calc R U . . .
C120 C 0.7994(13) 0.0135(5) 0.0779(6) 0.050(2) Uani 0.45(2) 1 d D U P A 1
H120 H 0.8510 -0.0047 0.0662 0.060 Uiso 0.45(2) 1 calc R U P A 1
C121 C 0.7359(10) 0.0364(5) 0.0280(6) 0.051(2) Uani 0.45(2) 1 d D U P A 1
H12A H 0.7669 0.0642 0.0086 0.062 Uiso 0.45(2) 1 calc R U P A 1
H12B H 0.6864 0.0564 0.0396 0.062 Uiso 0.45(2) 1 calc R U P A 1
C122 C 0.7003(11) -0.0125(5) -0.0104(5) 0.059(2) Uani 0.45(2) 1 d D U P A 1
H12C H 0.6556 0.0024 -0.0414 0.071 Uiso 0.45(2) 1 calc R U P A 1
H12D H 0.7490 -0.0293 -0.0255 0.071 Uiso 0.45(2) 1 calc R U P A 1
C123 C 0.6588(10) -0.0586(5) 0.0192(6) 0.058(2) Uani 0.45(2) 1 d D U P A 1
H12E H 0.6056 -0.0430 0.0302 0.070 Uiso 0.45(2) 1 calc R U P A 1
H12F H 0.6401 -0.0909 -0.0062 0.070 Uiso 0.45(2) 1 calc R U P A 1
C124 C 0.7220(12) -0.0798(6) 0.0690(6) 0.061(2) Uani 0.45(2) 1 d D U P A 1
H12G H 0.7731 -0.0983 0.0578 0.073 Uiso 0.45(2) 1 calc R U P A 1
H12H H 0.6923 -0.1087 0.0880 0.073 Uiso 0.45(2) 1 calc R U P A 1
C125 C 0.7542(18) -0.0302(8) 0.1081(6) 0.054(2) Uani 0.45(2) 1 d D U P A 1
H12I H 0.7036 -0.0124 0.1204 0.065 Uiso 0.45(2) 1 calc R U P A 1
H12J H 0.7962 -0.0444 0.1407 0.065 Uiso 0.45(2) 1 calc R U P A 1
C12A C 0.7872(9) 0.0207(4) 0.0711(5) 0.0442(19) Uani 0.55(2) 1 d D U P A 2
H1AB H 0.8334 0.0039 0.0530 0.053 Uiso 0.55(2) 1 calc R U P A 2
C12B C 0.7140(9) 0.0452(5) 0.0272(5) 0.052(2) Uani 0.55(2) 1 d D U P A 2
H1AC H 0.7388 0.0746 0.0062 0.062 Uiso 0.55(2) 1 calc R U P A 2
H1AD H 0.6694 0.0638 0.0448 0.062 Uiso 0.55(2) 1 calc R U P A 2
C12C C 0.6694(9) -0.0010(5) -0.0118(4) 0.061(2) Uani 0.55(2) 1 d D U P A 2
H1AE H 0.6208 0.0162 -0.0391 0.073 Uiso 0.55(2) 1 calc R U P A 2
H1AF H 0.7127 -0.0174 -0.0317 0.073 Uiso 0.55(2) 1 calc R U P A 2
C12D C 0.6328(9) -0.0478(5) 0.0190(5) 0.062(2) Uani 0.55(2) 1 d D U P A 2
H1AG H 0.5840 -0.0323 0.0348 0.074 Uiso 0.55(2) 1 calc R U P A 2
H1AH H 0.6086 -0.0787 -0.0069 0.074 Uiso 0.55(2) 1 calc R U P A 2
C12E C 0.7021(9) -0.0720(5) 0.0639(6) 0.059(2) Uani 0.55(2) 1 d D U P A 2
H1AI H 0.7456 -0.0933 0.0475 0.071 Uiso 0.55(2) 1 calc R U P A 2
H1AJ H 0.6742 -0.0994 0.0854 0.071 Uiso 0.55(2) 1 calc R U P A 2
C12F C 0.7506(15) -0.0263(7) 0.1025(5) 0.0541(19) Uani 0.55(2) 1 d D U P A 2
H1AK H 0.7094 -0.0093 0.1237 0.065 Uiso 0.55(2) 1 calc R U P A 2
H1AL H 0.7998 -0.0442 0.1288 0.065 Uiso 0.55(2) 1 calc R U P A 2
C130 C 0.55116(16) -0.02263(10) 0.21271(9) 0.0407(5) Uani 1 1 d . . . . .
H13B H 0.5479 0.0049 0.1817 0.049 Uiso 1 1 calc R U . . .
C131 C 0.58223(17) -0.07957(11) 0.19477(10) 0.0466(6) Uani 1 1 d . . . . .
H13C H 0.5888 -0.1071 0.2255 0.056 Uiso 1 1 calc R U . . .
H13D H 0.6407 -0.0748 0.1849 0.056 Uiso 1 1 calc R U . . .
C132 C 0.51677(19) -0.10295(12) 0.14574(11) 0.0576(7) Uani 1 1 d . . . . .
H13E H 0.5144 -0.0771 0.1141 0.069 Uiso 1 1 calc R U . . .
H13F H 0.5371 -0.1408 0.1357 0.069 Uiso 1 1 calc R U . . .
C133 C 0.42566(19) -0.10855(12) 0.15804(12) 0.0583(7) Uani 1 1 d . . . . .
H13G H 0.4265 -0.1374 0.1872 0.070 Uiso 1 1 calc R U . . .
H13H H 0.3839 -0.1217 0.1248 0.070 Uiso 1 1 calc R U . . .
C134 C 0.39510(18) -0.05191(12) 0.17639(12) 0.0564(7) Uani 1 1 d . . . . .
H13I H 0.3367 -0.0569 0.1862 0.068 Uiso 1 1 calc R U . . .
H13J H 0.3881 -0.0244 0.1456 0.068 Uiso 1 1 calc R U . . .
C135 C 0.45941(16) -0.02755(10) 0.22532(11) 0.0468(6) Uani 1 1 d . . . . .
H13K H 0.4389 0.0106 0.2344 0.056 Uiso 1 1 calc R U . . .
H13L H 0.4615 -0.0527 0.2575 0.056 Uiso 1 1 calc R U . . .
S1 S 0.4122(3) 0.39747(19) 0.1252(2) 0.0448(11) Uani 0.64(2) 1 d D U P B 1
O1 O 0.4063(7) 0.4580(2) 0.1323(5) 0.047(2) Uani 0.64(2) 1 d D U P B 1
O2 O 0.4631(5) 0.3815(4) 0.0851(4) 0.0509(16) Uani 0.64(2) 1 d D U P B 1
O3 O 0.4311(5) 0.3643(3) 0.1733(3) 0.0499(15) Uani 0.64(2) 1 d D U P B 1
C1 C 0.2998(3) 0.3791(3) 0.0930(2) 0.0444(14) Uani 0.64(2) 1 d D U P B 1
F1 F 0.2706(6) 0.4073(4) 0.0475(3) 0.078(2) Uani 0.64(2) 1 d D U P B 1
F2 F 0.2444(5) 0.3892(4) 0.1267(4) 0.098(3) Uani 0.64(2) 1 d D U P B 1
F3 F 0.2934(4) 0.3237(2) 0.0818(3) 0.0559(13) Uani 0.64(2) 1 d D U P B 1
S1B S 0.4150(3) 0.3975(3) 0.1202(3) 0.0207(12) Uani 0.36(2) 1 d D U P B 2
O1B O 0.4144(12) 0.4544(4) 0.1403(8) 0.037(3) Uani 0.36(2) 1 d D U P B 2
O2B O 0.4535(9) 0.3913(7) 0.0721(6) 0.045(3) Uani 0.36(2) 1 d D U P B 2
O3B O 0.4404(8) 0.3526(5) 0.1572(7) 0.062(3) Uani 0.36(2) 1 d D U P B 2
C1B C 0.2993(5) 0.3842(5) 0.0903(4) 0.047(2) Uani 0.36(2) 1 d D U P B 2
F1B F 0.2670(9) 0.4235(6) 0.0536(5) 0.063(3) Uani 0.36(2) 1 d D U P B 2
F2B F 0.2497(5) 0.3870(4) 0.1282(4) 0.036(2) Uani 0.36(2) 1 d D U P B 2
F3B F 0.2862(8) 0.3341(6) 0.0648(7) 0.079(3) Uani 0.36(2) 1 d D U P B 2
S2 S -0.0400(4) 0.4076(3) 0.3908(3) 0.0412(11) Uani 0.377(3) 1 d D U P C 1
O4 O -0.1271(5) 0.3832(3) 0.3694(3) 0.077(2) Uani 0.377(3) 1 d D U P C 1
O5 O 0.0389(5) 0.3765(3) 0.3934(3) 0.052(2) Uani 0.377(3) 1 d D U P C 1
O6 O -0.0409(9) 0.4659(4) 0.3743(6) 0.049(3) Uani 0.377(3) 1 d D U P C 1
C2 C -0.0480(6) 0.4127(4) 0.4611(4) 0.065(2) Uani 0.377(3) 1 d D U P C 1
F4 F -0.1244(5) 0.4377(4) 0.4619(3) 0.089(2) Uani 0.377(3) 1 d D U P C 1
F5 F 0.0201(7) 0.4422(5) 0.4900(4) 0.089(3) Uani 0.377(3) 1 d D U P C 1
F6 F -0.0498(6) 0.3626(4) 0.4844(4) 0.083(2) Uani 0.377(3) 1 d D U P C 1
S2B S -0.0316(5) 0.4069(3) 0.3833(3) 0.0366(14) Uani 0.265(2) 1 d D U P D 2
O4B O -0.1232(6) 0.4067(5) 0.3499(4) 0.095(3) Uani 0.265(2) 1 d D U P D 2
O5B O 0.0071(6) 0.3534(3) 0.3855(4) 0.062(3) Uani 0.265(2) 1 d D U P D 2
O6B O 0.0042(7) 0.4599(4) 0.3778(5) 0.080(3) Uani 0.265(2) 1 d D U P D 2
C2B C -0.0795(6) 0.3968(4) 0.4410(4) 0.0569(19) Uani 0.265(2) 1 d D U P D 2
F4B F -0.1637(4) 0.4071(4) 0.4206(4) 0.089(2) Uani 0.265(2) 1 d D U P D 2
F5B F -0.0454(8) 0.4316(4) 0.4813(4) 0.090(2) Uani 0.265(2) 1 d D U P D 2
F6B F -0.0722(6) 0.3431(3) 0.4557(4) 0.068(2) Uani 0.265(2) 1 d D U P D 2
S2C S -0.0193(4) 0.4104(3) 0.3914(3) 0.0513(14) Uani 0.358(3) 1 d D U P E 3
O4C O -0.0698(6) 0.3714(3) 0.3516(3) 0.091(2) Uani 0.358(3) 1 d D U P E 3
O5C O 0.0713(4) 0.3941(3) 0.4084(3) 0.0448(16) Uani 0.358(3) 1 d D U P E 3
O6C O -0.0275(8) 0.4671(4) 0.3695(5) 0.035(2) Uani 0.358(3) 1 d D U P E 3
C2C C -0.0465(7) 0.4191(4) 0.4557(3) 0.0632(19) Uani 0.358(3) 1 d D U P E 3
F4C F -0.0954(5) 0.4640(3) 0.4641(3) 0.083(2) Uani 0.358(3) 1 d D U P E 3
F5C F 0.0348(6) 0.4298(5) 0.4896(5) 0.089(3) Uani 0.358(3) 1 d D U P E 3
F6C F -0.0758(7) 0.3761(4) 0.4803(5) 0.099(3) Uani 0.358(3) 1 d D U P E 3
C10 C 0.1972(3) 0.79669(19) 0.5240(2) 0.0762(13) Uani 0.867(7) 1 d D U P F 1
H10A H 0.1902 0.8276 0.5474 0.091 Uiso 0.867(7) 1 calc R U P F 1
C11 C 0.1674(3) 0.79879(18) 0.4650(2) 0.0796(13) Uani 0.867(7) 1 d D U P F 1
H11A H 0.1410 0.8329 0.4488 0.095 Uiso 0.867(7) 1 calc R U P F 1
C12 C 0.1759(3) 0.7531(2) 0.43138(19) 0.0689(11) Uani 0.867(7) 1 d D U P F 1
H12Z H 0.1537 0.7543 0.3930 0.083 Uiso 0.867(7) 1 calc R U P F 1
C13 C 0.2192(4) 0.7047(2) 0.45714(18) 0.0748(14) Uani 0.867(7) 1 d D U P F 1
H13A H 0.2312 0.6731 0.4359 0.090 Uiso 0.867(7) 1 calc R U P F 1
C14 C 0.2438(4) 0.7034(2) 0.51291(19) 0.0814(12) Uani 0.867(7) 1 d D U P F 1
H14A H 0.2677 0.6690 0.5299 0.098 Uiso 0.867(7) 1 calc R U P F 1
C15 C 0.2365(3) 0.7460(2) 0.5432(2) 0.0786(12) Uani 0.867(7) 1 d D U P F 1
H15A H 0.2594 0.7426 0.5814 0.094 Uiso 0.867(7) 1 calc R U P F 1
C10B C 0.222(2) 0.7714(12) 0.5518(11) 0.081(3) Uani 0.133(7) 1 d D U P F 2
H10X H 0.2342 0.7972 0.5818 0.098 Uiso 0.133(7) 1 calc R U P F 2
C11B C 0.179(2) 0.7900(11) 0.4979(14) 0.079(3) Uani 0.133(7) 1 d D U P F 2
H11X H 0.1534 0.8270 0.4936 0.095 Uiso 0.133(7) 1 calc R U P F 2
C12Y C 0.174(2) 0.7550(13) 0.4520(10) 0.074(3) Uani 0.133(7) 1 d D U P F 2
H12Y H 0.1489 0.7675 0.4159 0.089 Uiso 0.133(7) 1 calc R U P F 2
C13B C 0.208(3) 0.7000(13) 0.4637(11) 0.073(3) Uani 0.133(7) 1 d D U P F 2
H13X H 0.1962 0.6705 0.4370 0.088 Uiso 0.133(7) 1 calc R U P F 2
C14B C 0.259(3) 0.6895(14) 0.5144(11) 0.077(3) Uani 0.133(7) 1 d D U P F 2
H14X H 0.3060 0.6628 0.5173 0.093 Uiso 0.133(7) 1 calc R U P F 2
C15B C 0.2464(18) 0.7141(12) 0.5582(9) 0.078(3) Uani 0.133(7) 1 d D U P F 2
H15X H 0.2529 0.6948 0.5922 0.094 Uiso 0.133(7) 1 calc R U P F 2
C16 C -0.0189(8) -0.0421(3) 0.4616(3) 0.0665(18) Uani 0.70(2) 1 d D U P G 1
H16 H -0.0318 -0.0720 0.4354 0.080 Uiso 0.70(2) 1 calc R U P G 1
C17 C 0.0375(6) 0.0006(3) 0.4543(3) 0.0581(15) Uani 0.70(2) 1 d D U P G 1
H17 H 0.0621 0.0010 0.4223 0.070 Uiso 0.70(2) 1 calc R U P G 1
C18 C 0.0586(7) 0.0419(4) 0.4917(5) 0.066(2) Uani 0.70(2) 1 d D U P G 1
H18 H 0.0995 0.0709 0.4872 0.079 Uiso 0.70(2) 1 calc R U P G 1
C16B C 0.0206(16) -0.0468(6) 0.4728(8) 0.071(3) Uani 0.30(2) 1 d D U P G 2
H16X H 0.0378 -0.0795 0.4551 0.085 Uiso 0.30(2) 1 calc R U P G 2
C17B C 0.0554(15) 0.0055(8) 0.4656(9) 0.068(3) Uani 0.30(2) 1 d D U P G 2
H17X H 0.0920 0.0096 0.4396 0.082 Uiso 0.30(2) 1 calc R U P G 2
C18B C 0.0396(16) 0.0511(8) 0.4940(12) 0.057(3) Uani 0.30(2) 1 d D U P G 2
H18X H 0.0697 0.0860 0.4913 0.069 Uiso 0.30(2) 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
Co1 N3 2.0473(17) . ?
Co1 N2 2.0632(17) . ?
Co1 N4 2.0652(17) . ?
Co1 N20 2.0728(18) . ?
Co1 N1 2.2283(17) . ?
N20 N21 1.124(3) . ?
N21 N22 1.188(3) . ?
N1 C20 1.467(3) . ?
N1 C30 1.473(3) . ?
N1 C40 1.478(3) . ?
N2 C21 1.335(2) . ?
N2 C24 1.398(3) . ?
N3 C31 1.337(3) . ?
N3 C34 1.400(3) . ?
N4 C41 1.347(3) . ?
N4 C44 1.393(3) . ?
N5 C25 1.305(3) . ?
N5 C50 1.469(3) . ?
N5 H5 0.85(3) . ?
N6 C35 1.303(3) . ?
N6 C60 1.457(3) . ?
N6 H6 0.91(3) . ?
N7 C45 1.299(3) . ?
N7 C70 1.463(3) . ?
N7 H7 0.80(3) . ?
C20 C21 1.489(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.402(3) . ?
C22 C23 1.369(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.410(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.389(3) . ?
C25 H25A 0.9500 . ?
C30 C31 1.490(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.405(3) . ?
C32 C33 1.365(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.405(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.388(3) . ?
C35 H35A 0.9500 . ?
C40 C41 1.488(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.399(3) . ?
C42 C43 1.375(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.406(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.392(3) . ?
C45 H45A 0.9500 . ?
C50 C51 1.517(3) . ?
C50 C55 1.520(3) . ?
C50 H50A 1.0000 . ?
C51 C52 1.523(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.517(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.507(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.524(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C60 C61 1.518(3) . ?
C60 C65 1.520(4) . ?
C60 H60A 1.0000 . ?
C61 C62 1.512(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.502(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.514(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.528(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C70 C71 1.519(3) . ?
C70 C75 1.520(3) . ?
C70 H70A 1.0000 . ?
C71 C72 1.524(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.515(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.514(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.523(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
Co2 N10 2.0442(18) . ?
Co2 N8 2.0480(17) . ?
Co2 N9 2.0547(19) . ?
Co2 N30 2.0744(17) . ?
Co2 N1A 2.2397(18) . ?
N30 N31 1.170(3) . ?
N31 N32 1.159(3) . ?
N1A C90 1.468(3) . ?
N1A C80 1.472(3) . ?
N1A C100 1.476(3) . ?
N8 C81 1.337(3) . ?
N8 C84 1.398(3) . ?
N9 C91 1.350(3) . ?
N9 C94 1.394(3) . ?
N10 C101 1.334(3) . ?
N10 C104 1.399(3) . ?
N11 C85 1.300(3) . ?
N11 C110 1.471(3) . ?
N11 H11 0.78(3) . ?
N12 C95 1.289(3) . ?
N12 C120 1.466(7) . ?
N12 C12A 1.483(6) . ?
N12 H12 0.81(3) . ?
N13 C105 1.301(3) . ?
N13 C130 1.462(3) . ?
N13 H13 0.90(3) . ?
C80 C81 1.493(3) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.402(3) . ?
C82 C83 1.374(3) . ?
C82 H82A 0.9500 . ?
C83 C84 1.412(3) . ?
C83 H83A 0.9500 . ?
C84 C85 1.389(3) . ?
C85 H85A 0.9500 . ?
C90 C91 1.491(4) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.395(3) . ?
C92 C93 1.357(4) . ?
C92 H92A 0.9500 . ?
C93 C94 1.407(3) . ?
C93 H93A 0.9500 . ?
C94 C95 1.391(3) . ?
C95 H95A 0.9500 . ?
C100 C101 1.501(3) . ?
C100 H10B 0.9900 . ?
C100 H10C 0.9900 . ?
C101 C102 1.412(3) . ?
C102 C103 1.362(3) . ?
C102 H10D 0.9500 . ?
C103 C104 1.399(3) . ?
C103 H10E 0.9500 . ?
C104 C105 1.397(3) . ?
C105 H10F 0.9500 . ?
C110 C115 1.516(3) . ?
C110 C111 1.517(3) . ?
C110 H11B 1.0000 . ?
C111 C112 1.524(3) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 C113 1.510(3) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.510(3) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 C115 1.528(3) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C120 C121 1.518(7) . ?
C120 C125 1.522(7) . ?
C120 H120 1.0000 . ?
C121 C122 1.523(7) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.521(7) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C123 C124 1.501(8) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
C124 C125 1.534(7) . ?
C124 H12G 0.9900 . ?
C124 H12H 0.9900 . ?
C125 H12I 0.9900 . ?
C125 H12J 0.9900 . ?
C12A C12B 1.517(7) . ?
C12A C12F 1.526(6) . ?
C12A H1AB 1.0000 . ?
C12B C12C 1.522(6) . ?
C12B H1AC 0.9900 . ?
C12B H1AD 0.9900 . ?
C12C C12D 1.514(6) . ?
C12C H1AE 0.9900 . ?
C12C H1AF 0.9900 . ?
C12D C12E 1.496(7) . ?
C12D H1AG 0.9900 . ?
C12D H1AH 0.9900 . ?
C12E C12F 1.530(6) . ?
C12E H1AI 0.9900 . ?
C12E H1AJ 0.9900 . ?
C12F H1AK 0.9900 . ?
C12F H1AL 0.9900 . ?
C130 C131 1.516(3) . ?
C130 C135 1.520(3) . ?
C130 H13B 1.0000 . ?
C131 C132 1.522(4) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C132 C133 1.508(4) . ?
C132 H13E 0.9900 . ?
C132 H13F 0.9900 . ?
C133 C134 1.511(4) . ?
C133 H13G 0.9900 . ?
C133 H13H 0.9900 . ?
C134 C135 1.520(4) . ?
C134 H13I 0.9900 . ?
C134 H13J 0.9900 . ?
C135 H13K 0.9900 . ?
C135 H13L 0.9900 . ?
S1 O3 1.409(4) . ?
S1 O1 1.435(4) . ?
S1 O2 1.443(4) . ?
S1 C1 1.811(4) . ?
C1 F1 1.313(5) . ?
C1 F3 1.326(5) . ?
C1 F2 1.338(5) . ?
S1B O3B 1.401(6) . ?
S1B O1B 1.425(6) . ?
S1B O2B 1.451(6) . ?
S1B C1B 1.820(6) . ?
C1B F1B 1.321(7) . ?
C1B F3B 1.331(7) . ?
C1B F2B 1.336(7) . ?
S2 O5 1.412(6) . ?
S2 O6 1.427(6) . ?
S2 O4 1.461(6) . ?
S2 C2 1.786(7) . ?
C2 F6 1.311(8) . ?
C2 F4 1.323(8) . ?
C2 F5 1.342(9) . ?
S2B O6B 1.378(7) . ?
S2B O5B 1.387(7) . ?
S2B O4B 1.491(7) . ?
S2B C2B 1.764(8) . ?
C2B F6B 1.308(8) . ?
C2B F5B 1.319(10) . ?
C2B F4B 1.321(8) . ?
S2C O5C 1.429(6) . ?
S2C O6C 1.432(6) . ?
S2C O4C 1.453(6) . ?
S2C C2C 1.752(7) . ?
C2C F6C 1.308(8) . ?
C2C F4C 1.337(8) . ?
C2C F5C 1.387(9) . ?
C10 C15 1.375(6) . ?
C10 C11 1.450(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.402(5) . ?
C12 H12Z 0.9500 . ?
C13 C14 1.365(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.271(6) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C10B C15B 1.392(12) . ?
C10B C11B 1.441(12) . ?
C10B H10X 0.9500 . ?
C11B C12Y 1.397(11) . ?
C11B H11X 0.9500 . ?
C12Y C13B 1.403(10) . ?
C12Y H12Y 0.9500 . ?
C13B C14B 1.369(10) . ?
C13B H13X 0.9500 . ?
C14B C15B 1.285(11) . ?
C14B H14X 0.9500 . ?
C15B H15X 0.9500 . ?
C16 C17 1.365(6) . ?
C16 C18 1.421(13) 3_556 ?
C16 H16 0.9500 . ?
C17 C18 1.338(7) . ?
C17 H17 0.9500 . ?
C18 C16 1.421(13) 3_556 ?
C18 H18 0.9500 . ?
C16B C17B 1.364(9) . ?
C16B C18B 1.37(3) 3_556 ?
C16B H16X 0.9500 . ?
C17B C18B 1.329(10) . ?
C17B H17X 0.9500 . ?
C18B C16B 1.37(3) 3_556 ?
C18B H18X 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N2 120.35(7) . . ?
N3 Co1 N4 107.00(7) . . ?
N2 Co1 N4 118.92(6) . . ?
N3 Co1 N20 106.47(7) . . ?
N2 Co1 N20 98.54(7) . . ?
N4 Co1 N20 102.85(7) . . ?
N3 Co1 N1 77.52(7) . . ?
N2 Co1 N1 77.52(6) . . ?
N4 Co1 N1 77.54(6) . . ?
N20 Co1 N1 175.53(6) . . ?
N21 N20 Co1 138.39(16) . . ?
N20 N21 N22 177.8(3) . . ?
C20 N1 C30 112.22(16) . . ?
C20 N1 C40 112.82(16) . . ?
C30 N1 C40 112.15(17) . . ?
C20 N1 Co1 106.45(12) . . ?
C30 N1 Co1 108.18(12) . . ?
C40 N1 Co1 104.43(12) . . ?
C21 N2 C24 105.64(16) . . ?
C21 N2 Co1 115.10(13) . . ?
C24 N2 Co1 139.08(13) . . ?
C31 N3 C34 106.14(17) . . ?
C31 N3 Co1 116.92(14) . . ?
C34 N3 Co1 136.95(15) . . ?
C41 N4 C44 105.13(17) . . ?
C41 N4 Co1 114.09(13) . . ?
C44 N4 Co1 140.04(14) . . ?
C25 N5 C50 124.48(18) . . ?
C25 N5 H5 120.1(18) . . ?
C50 N5 H5 115.4(18) . . ?
C35 N6 C60 123.6(2) . . ?
C35 N6 H6 119.8(19) . . ?
C60 N6 H6 116.6(19) . . ?
C45 N7 C70 125.78(18) . . ?
C45 N7 H7 123(2) . . ?
C70 N7 H7 111(2) . . ?
N1 C20 C21 108.92(16) . . ?
N1 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
N1 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
N2 C21 C22 111.74(18) . . ?
N2 C21 C20 119.34(18) . . ?
C22 C21 C20 128.88(18) . . ?
C23 C22 C21 106.58(19) . . ?
C23 C22 H22A 126.7 . . ?
C21 C22 H22A 126.7 . . ?
C22 C23 C24 106.88(19) . . ?
C22 C23 H23A 126.6 . . ?
C24 C23 H23A 126.6 . . ?
C25 C24 N2 121.68(18) . . ?
C25 C24 C23 128.9(2) . . ?
N2 C24 C23 109.16(18) . . ?
N5 C25 C24 125.85(19) . . ?
N5 C25 H25A 117.1 . . ?
C24 C25 H25A 117.1 . . ?
N1 C30 C31 108.91(17) . . ?
N1 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
N1 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
N3 C31 C32 110.8(2) . . ?
N3 C31 C30 118.91(18) . . ?
C32 C31 C30 130.2(2) . . ?
C33 C32 C31 107.1(2) . . ?
C33 C32 H32A 126.4 . . ?
C31 C32 H32A 126.4 . . ?
C32 C33 C34 107.0(2) . . ?
C32 C33 H33A 126.5 . . ?
C34 C33 H33A 126.5 . . ?
C35 C34 N3 119.33(19) . . ?
C35 C34 C33 131.7(2) . . ?
N3 C34 C33 109.0(2) . . ?
N6 C35 C34 127.6(2) . . ?
N6 C35 H35A 116.2 . . ?
C34 C35 H35A 116.2 . . ?
N1 C40 C41 107.04(16) . . ?
N1 C40 H40A 110.3 . . ?
C41 C40 H40A 110.3 . . ?
N1 C40 H40B 110.3 . . ?
C41 C40 H40B 110.3 . . ?
H40A C40 H40B 108.6 . . ?
N4 C41 C42 112.07(19) . . ?
N4 C41 C40 118.72(18) . . ?
C42 C41 C40 129.13(19) . . ?
C43 C42 C41 106.08(19) . . ?
C43 C42 H42A 127.0 . . ?
C41 C42 H42A 127.0 . . ?
C42 C43 C44 107.09(19) . . ?
C42 C43 H43A 126.5 . . ?
C44 C43 H43A 126.5 . . ?
C45 C44 N4 126.10(19) . . ?
C45 C44 C43 124.26(19) . . ?
N4 C44 C43 109.63(18) . . ?
N7 C45 C44 127.27(19) . . ?
N7 C45 H45A 116.4 . . ?
C44 C45 H45A 116.4 . . ?
N5 C50 C51 110.59(18) . . ?
N5 C50 C55 109.57(18) . . ?
C51 C50 C55 111.37(18) . . ?
N5 C50 H50A 108.4 . . ?
C51 C50 H50A 108.4 . . ?
C55 C50 H50A 108.4 . . ?
C50 C51 C52 110.57(18) . . ?
C50 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C53 C52 C51 111.2(2) . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C52 111.0(2) . . ?
C54 C53 H53A 109.4 . . ?
C52 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 C55 111.68(19) . . ?
C53 C54 H54A 109.3 . . ?
C55 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
C55 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
C50 C55 C54 111.36(18) . . ?
C50 C55 H55A 109.4 . . ?
C54 C55 H55A 109.4 . . ?
C50 C55 H55B 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
N6 C60 C61 110.0(2) . . ?
N6 C60 C65 111.8(2) . . ?
C61 C60 C65 110.7(2) . . ?
N6 C60 H60A 108.1 . . ?
C61 C60 H60A 108.1 . . ?
C65 C60 H60A 108.1 . . ?
C62 C61 C60 111.1(2) . . ?
C62 C61 H61A 109.4 . . ?
C60 C61 H61A 109.4 . . ?
C62 C61 H61B 109.4 . . ?
C60 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C63 C62 C61 110.9(2) . . ?
C63 C62 H62A 109.4 . . ?
C61 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C61 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C62 C63 C64 111.5(2) . . ?
C62 C63 H63A 109.3 . . ?
C64 C63 H63A 109.3 . . ?
C62 C63 H63B 109.3 . . ?
C64 C63 H63B 109.3 . . ?
H63A C63 H63B 108.0 . . ?
C63 C64 C65 112.0(2) . . ?
C63 C64 H64A 109.2 . . ?
C65 C64 H64A 109.2 . . ?
C63 C64 H64B 109.2 . . ?
C65 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C60 C65 C64 110.2(2) . . ?
C60 C65 H65A 109.6 . . ?
C64 C65 H65A 109.6 . . ?
C60 C65 H65B 109.6 . . ?
C64 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
N7 C70 C71 110.05(17) . . ?
N7 C70 C75 109.64(18) . . ?
C71 C70 C75 111.01(19) . . ?
N7 C70 H70A 108.7 . . ?
C71 C70 H70A 108.7 . . ?
C75 C70 H70A 108.7 . . ?
C70 C71 C72 110.98(18) . . ?
C70 C71 H71A 109.4 . . ?
C72 C71 H71A 109.4 . . ?
C70 C71 H71B 109.4 . . ?
C72 C71 H71B 109.4 . . ?
H71A C71 H71B 108.0 . . ?
C73 C72 C71 111.2(2) . . ?
C73 C72 H72A 109.4 . . ?
C71 C72 H72A 109.4 . . ?
C73 C72 H72B 109.4 . . ?
C71 C72 H72B 109.4 . . ?
H72A C72 H72B 108.0 . . ?
C74 C73 C72 111.0(2) . . ?
C74 C73 H73A 109.4 . . ?
C72 C73 H73A 109.4 . . ?
C74 C73 H73B 109.4 . . ?
C72 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
C73 C74 C75 110.9(2) . . ?
C73 C74 H74A 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C75 C74 H74B 109.5 . . ?
H74A C74 H74B 108.0 . . ?
C70 C75 C74 110.68(19) . . ?
C70 C75 H75A 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
N10 Co2 N8 120.84(7) . . ?
N10 Co2 N9 110.88(7) . . ?
N8 Co2 N9 115.11(7) . . ?
N10 Co2 N30 103.25(7) . . ?
N8 Co2 N30 100.80(7) . . ?
N9 Co2 N30 102.76(7) . . ?
N10 Co2 N1A 78.21(7) . . ?
N8 Co2 N1A 76.84(7) . . ?
N9 Co2 N1A 78.30(7) . . ?
N30 Co2 N1A 177.64(7) . . ?
N31 N30 Co2 137.40(15) . . ?
N32 N31 N30 178.5(3) . . ?
C90 N1A C80 112.25(18) . . ?
C90 N1A C100 112.77(18) . . ?
C80 N1A C100 112.05(19) . . ?
C90 N1A Co2 105.34(14) . . ?
C80 N1A Co2 106.80(12) . . ?
C100 N1A Co2 107.07(13) . . ?
C81 N8 C84 106.01(17) . . ?
C81 N8 Co2 116.52(14) . . ?
C84 N8 Co2 137.04(13) . . ?
C91 N9 C94 105.04(19) . . ?
C91 N9 Co2 114.41(15) . . ?
C94 N9 Co2 140.31(15) . . ?
C101 N10 C104 105.83(18) . . ?
C101 N10 Co2 116.85(15) . . ?
C104 N10 Co2 137.10(15) . . ?
C85 N11 C110 122.95(18) . . ?
C85 N11 H11 121(2) . . ?
C110 N11 H11 116(2) . . ?
C95 N12 C120 122.7(9) . . ?
C95 N12 C12A 127.8(6) . . ?
C95 N12 H12 121(2) . . ?
C120 N12 H12 116(2) . . ?
C12A N12 H12 111(2) . . ?
C105 N13 C130 123.2(2) . . ?
C105 N13 H13 120.1(18) . . ?
C130 N13 H13 116.6(18) . . ?
N1A C80 C81 108.48(17) . . ?
N1A C80 H80A 110.0 . . ?
C81 C80 H80A 110.0 . . ?
N1A C80 H80B 110.0 . . ?
C81 C80 H80B 110.0 . . ?
H80A C80 H80B 108.4 . . ?
N8 C81 C82 111.55(19) . . ?
N8 C81 C80 118.71(19) . . ?
C82 C81 C80 129.63(19) . . ?
C83 C82 C81 106.61(19) . . ?
C83 C82 H82A 126.7 . . ?
C81 C82 H82A 126.7 . . ?
C82 C83 C84 106.84(19) . . ?
C82 C83 H83A 126.6 . . ?
C84 C83 H83A 126.6 . . ?
C85 C84 N8 119.14(18) . . ?
C85 C84 C83 131.8(2) . . ?
N8 C84 C83 108.98(18) . . ?
N11 C85 C84 128.6(2) . . ?
N11 C85 H85A 115.7 . . ?
C84 C85 H85A 115.7 . . ?
N1A C90 C91 108.55(19) . . ?
N1A C90 H90A 110.0 . . ?
C91 C90 H90A 110.0 . . ?
N1A C90 H90B 110.0 . . ?
C91 C90 H90B 110.0 . . ?
H90A C90 H90B 108.4 . . ?
N9 C91 C92 112.0(2) . . ?
N9 C91 C90 119.3(2) . . ?
C92 C91 C90 128.8(2) . . ?
C93 C92 C91 106.2(2) . . ?
C93 C92 H92A 126.9 . . ?
C91 C92 H92A 126.9 . . ?
C92 C93 C94 107.8(2) . . ?
C92 C93 H93A 126.1 . . ?
C94 C93 H93A 126.1 . . ?
C95 C94 N9 127.1(2) . . ?
C95 C94 C93 123.9(2) . . ?
N9 C94 C93 109.0(2) . . ?
N12 C95 C94 128.2(2) . . ?
N12 C95 H95A 115.9 . . ?
C94 C95 H95A 115.9 . . ?
N1A C100 C101 108.92(18) . . ?
N1A C100 H10B 109.9 . . ?
C101 C100 H10B 109.9 . . ?
N1A C100 H10C 109.9 . . ?
C101 C100 H10C 109.9 . . ?
H10B C100 H10C 108.3 . . ?
N10 C101 C102 111.1(2) . . ?
N10 C101 C100 118.4(2) . . ?
C102 C101 C100 130.3(2) . . ?
C103 C102 C101 106.6(2) . . ?
C103 C102 H10D 126.7 . . ?
C101 C102 H10D 126.7 . . ?
C102 C103 C104 107.3(2) . . ?
C102 C103 H10E 126.4 . . ?
C104 C103 H10E 126.4 . . ?
C105 C104 N10 119.37(19) . . ?
C105 C104 C103 131.4(2) . . ?
N10 C104 C103 109.2(2) . . ?
N13 C105 C104 128.3(2) . . ?
N13 C105 H10F 115.8 . . ?
C104 C105 H10F 115.8 . . ?
N11 C110 C115 110.68(18) . . ?
N11 C110 C111 110.95(18) . . ?
C115 C110 C111 111.80(18) . . ?
N11 C110 H11B 107.7 . . ?
C115 C110 H11B 107.7 . . ?
C111 C110 H11B 107.7 . . ?
C110 C111 C112 110.19(18) . . ?
C110 C111 H11C 109.6 . . ?
C112 C111 H11C 109.6 . . ?
C110 C111 H11D 109.6 . . ?
C112 C111 H11D 109.6 . . ?
H11C C111 H11D 108.1 . . ?
C113 C112 C111 110.9(2) . . ?
C113 C112 H11E 109.5 . . ?
C111 C112 H11E 109.5 . . ?
C113 C112 H11F 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11E C112 H11F 108.0 . . ?
C112 C113 C114 110.33(19) . . ?
C112 C113 H11G 109.6 . . ?
C114 C113 H11G 109.6 . . ?
C112 C113 H11H 109.6 . . ?
C114 C113 H11H 109.6 . . ?
H11G C113 H11H 108.1 . . ?
C113 C114 C115 111.68(19) . . ?
C113 C114 H11I 109.3 . . ?
C115 C114 H11I 109.3 . . ?
C113 C114 H11J 109.3 . . ?
C115 C114 H11J 109.3 . . ?
H11I C114 H11J 107.9 . . ?
C110 C115 C114 110.68(19) . . ?
C110 C115 H11K 109.5 . . ?
C114 C115 H11K 109.5 . . ?
C110 C115 H11L 109.5 . . ?
C114 C115 H11L 109.5 . . ?
H11K C115 H11L 108.1 . . ?
N12 C120 C121 105.6(10) . . ?
N12 C120 C125 111.7(12) . . ?
C121 C120 C125 111.0(8) . . ?
N12 C120 H120 109.5 . . ?
C121 C120 H120 109.5 . . ?
C125 C120 H120 109.5 . . ?
C120 C121 C122 109.9(6) . . ?
C120 C121 H12A 109.7 . . ?
C122 C121 H12A 109.7 . . ?
C120 C121 H12B 109.7 . . ?
C122 C121 H12B 109.7 . . ?
H12A C121 H12B 108.2 . . ?
C123 C122 C121 111.3(6) . . ?
C123 C122 H12C 109.4 . . ?
C121 C122 H12C 109.4 . . ?
C123 C122 H12D 109.4 . . ?
C121 C122 H12D 109.4 . . ?
H12C C122 H12D 108.0 . . ?
C124 C123 C122 111.6(7) . . ?
C124 C123 H12E 109.3 . . ?
C122 C123 H12E 109.3 . . ?
C124 C123 H12F 109.3 . . ?
C122 C123 H12F 109.3 . . ?
H12E C123 H12F 108.0 . . ?
C123 C124 C125 110.3(8) . . ?
C123 C124 H12G 109.6 . . ?
C125 C124 H12G 109.6 . . ?
C123 C124 H12H 109.6 . . ?
C125 C124 H12H 109.6 . . ?
H12G C124 H12H 108.1 . . ?
C120 C125 C124 108.5(9) . . ?
C120 C125 H12I 110.0 . . ?
C124 C125 H12I 110.0 . . ?
C120 C125 H12J 110.0 . . ?
C124 C125 H12J 110.0 . . ?
H12I C125 H12J 108.4 . . ?
N12 C12A C12B 113.6(8) . . ?
N12 C12A C12F 106.7(9) . . ?
C12B C12A C12F 110.0(6) . . ?
N12 C12A H1AB 108.8 . . ?
C12B C12A H1AB 108.8 . . ?
C12F C12A H1AB 108.8 . . ?
C12A C12B C12C 111.5(5) . . ?
C12A C12B H1AC 109.3 . . ?
C12C C12B H1AC 109.3 . . ?
C12A C12B H1AD 109.3 . . ?
C12C C12B H1AD 109.3 . . ?
H1AC C12B H1AD 108.0 . . ?
C12D C12C C12B 110.9(6) . . ?
C12D C12C H1AE 109.5 . . ?
C12B C12C H1AE 109.5 . . ?
C12D C12C H1AF 109.5 . . ?
C12B C12C H1AF 109.5 . . ?
H1AE C12C H1AF 108.0 . . ?
C12E C12D C12C 111.7(6) . . ?
C12E C12D H1AG 109.3 . . ?
C12C C12D H1AG 109.3 . . ?
C12E C12D H1AH 109.3 . . ?
C12C C12D H1AH 109.3 . . ?
H1AG C12D H1AH 107.9 . . ?
C12D C12E C12F 113.0(7) . . ?
C12D C12E H1AI 109.0 . . ?
C12F C12E H1AI 109.0 . . ?
C12D C12E H1AJ 109.0 . . ?
C12F C12E H1AJ 109.0 . . ?
H1AI C12E H1AJ 107.8 . . ?
C12A C12F C12E 111.5(6) . . ?
C12A C12F H1AK 109.3 . . ?
C12E C12F H1AK 109.3 . . ?
C12A C12F H1AL 109.3 . . ?
C12E C12F H1AL 109.3 . . ?
H1AK C12F H1AL 108.0 . . ?
N13 C130 C131 110.4(2) . . ?
N13 C130 C135 111.5(2) . . ?
C131 C130 C135 111.11(19) . . ?
N13 C130 H13B 107.9 . . ?
C131 C130 H13B 107.9 . . ?
C135 C130 H13B 107.9 . . ?
C130 C131 C132 110.8(2) . . ?
C130 C131 H13C 109.5 . . ?
C132 C131 H13C 109.5 . . ?
C130 C131 H13D 109.5 . . ?
C132 C131 H13D 109.5 . . ?
H13C C131 H13D 108.1 . . ?
C133 C132 C131 111.4(2) . . ?
C133 C132 H13E 109.4 . . ?
C131 C132 H13E 109.4 . . ?
C133 C132 H13F 109.4 . . ?
C131 C132 H13F 109.4 . . ?
H13E C132 H13F 108.0 . . ?
C132 C133 C134 110.4(2) . . ?
C132 C133 H13G 109.6 . . ?
C134 C133 H13G 109.6 . . ?
C132 C133 H13H 109.6 . . ?
C134 C133 H13H 109.6 . . ?
H13G C133 H13H 108.1 . . ?
C133 C134 C135 112.3(2) . . ?
C133 C134 H13I 109.2 . . ?
C135 C134 H13I 109.2 . . ?
C133 C134 H13J 109.2 . . ?
C135 C134 H13J 109.2 . . ?
H13I C134 H13J 107.9 . . ?
C130 C135 C134 110.4(2) . . ?
C130 C135 H13K 109.6 . . ?
C134 C135 H13K 109.6 . . ?
C130 C135 H13L 109.6 . . ?
C134 C135 H13L 109.6 . . ?
H13K C135 H13L 108.1 . . ?
O3 S1 O1 116.5(5) . . ?
O3 S1 O2 113.5(4) . . ?
O1 S1 O2 113.6(5) . . ?
O3 S1 C1 105.1(3) . . ?
O1 S1 C1 102.2(4) . . ?
O2 S1 C1 104.0(4) . . ?
F1 C1 F3 108.2(5) . . ?
F1 C1 F2 107.6(5) . . ?
F3 C1 F2 106.0(5) . . ?
F1 C1 S1 113.2(5) . . ?
F3 C1 S1 110.5(4) . . ?
F2 C1 S1 111.1(5) . . ?
O3B S1B O1B 119.4(8) . . ?
O3B S1B O2B 111.3(7) . . ?
O1B S1B O2B 114.7(8) . . ?
O3B S1B C1B 105.2(6) . . ?
O1B S1B C1B 103.2(7) . . ?
O2B S1B C1B 100.3(6) . . ?
F1B C1B F3B 106.5(8) . . ?
F1B C1B F2B 105.4(8) . . ?
F3B C1B F2B 109.1(8) . . ?
F1B C1B S1B 111.5(8) . . ?
F3B C1B S1B 112.9(7) . . ?
F2B C1B S1B 111.2(6) . . ?
O5 S2 O6 117.7(7) . . ?
O5 S2 O4 122.7(6) . . ?
O6 S2 O4 108.3(6) . . ?
O5 S2 C2 102.8(5) . . ?
O6 S2 C2 102.8(6) . . ?
O4 S2 C2 98.1(5) . . ?
F6 C2 F4 106.9(7) . . ?
F6 C2 F5 108.0(8) . . ?
F4 C2 F5 111.7(8) . . ?
F6 C2 S2 112.8(7) . . ?
F4 C2 S2 106.6(6) . . ?
F5 C2 S2 110.9(7) . . ?
O6B S2B O5B 129.8(8) . . ?
O6B S2B O4B 107.6(7) . . ?
O5B S2B O4B 111.8(7) . . ?
O6B S2B C2B 116.7(7) . . ?
O5B S2B C2B 95.5(6) . . ?
O4B S2B C2B 86.9(6) . . ?
F6B C2B F5B 112.6(9) . . ?
F6B C2B F4B 107.9(8) . . ?
F5B C2B F4B 113.0(9) . . ?
F6B C2B S2B 109.4(7) . . ?
F5B C2B S2B 111.6(8) . . ?
F4B C2B S2B 101.9(6) . . ?
O5C S2C O6C 111.4(6) . . ?
O5C S2C O4C 113.1(6) . . ?
O6C S2C O4C 109.3(6) . . ?
O5C S2C C2C 99.4(5) . . ?
O6C S2C C2C 102.7(6) . . ?
O4C S2C C2C 120.1(6) . . ?
F6C C2C F4C 105.8(8) . . ?
F6C C2C F5C 102.2(8) . . ?
F4C C2C F5C 103.6(8) . . ?
F6C C2C S2C 120.6(7) . . ?
F4C C2C S2C 119.0(6) . . ?
F5C C2C S2C 102.8(7) . . ?
C15 C10 C11 114.1(4) . . ?
C15 C10 H10A 122.9 . . ?
C11 C10 H10A 122.9 . . ?
C12 C11 C10 122.6(4) . . ?
C12 C11 H11A 118.7 . . ?
C10 C11 H11A 118.7 . . ?
C11 C12 C13 116.3(4) . . ?
C11 C12 H12Z 121.9 . . ?
C13 C12 H12Z 121.9 . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C15 C14 C13 123.2(5) . . ?
C15 C14 H14A 118.4 . . ?
C13 C14 H14A 118.4 . . ?
C14 C15 C10 123.9(5) . . ?
C14 C15 H15A 118.0 . . ?
C10 C15 H15A 118.0 . . ?
C15B C10B C11B 117.4(13) . . ?
C15B C10B H10X 121.3 . . ?
C11B C10B H10X 121.3 . . ?
C12Y C11B C10B 121.7(13) . . ?
C12Y C11B H11X 119.1 . . ?
C10B C11B H11X 119.1 . . ?
C11B C12Y C13B 114.3(12) . . ?
C11B C12Y H12Y 122.8 . . ?
C13B C12Y H12Y 122.8 . . ?
C14B C13B C12Y 118.6(14) . . ?
C14B C13B H13X 120.7 . . ?
C12Y C13B H13X 120.7 . . ?
C15B C14B C13B 123.0(18) . . ?
C15B C14B H14X 118.5 . . ?
C13B C14B H14X 118.5 . . ?
C14B C15B C10B 114.8(15) . . ?
C14B C15B H15X 122.6 . . ?
C10B C15B H15X 122.6 . . ?
C17 C16 C18 120.2(6) . 3_556 ?
C17 C16 H16 119.9 . . ?
C18 C16 H16 119.9 3_556 . ?
C18 C17 C16 120.5(6) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C16 119.3(7) . 3_556 ?
C17 C18 H18 120.4 . . ?
C16 C18 H18 120.4 3_556 . ?
C17B C16B C18B 118.6(16) . 3_556 ?
C17B C16B H16X 120.7 . . ?
C18B C16B H16X 120.7 3_556 . ?
C18B C17B C16B 122.1(14) . . ?
C18B C17B H17X 118.9 . . ?
C16B C17B H17X 118.9 . . ?
C17B C18B C16B 118.9(18) . 3_556 ?
C17B C18B H18X 120.6 . . ?
C16B C18B H18X 120.6 3_556 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 O5 0.85(3) 2.08(3) 2.922(6) 168(3) .
N5 H5 O5B 0.85(3) 2.11(3) 2.887(8) 151(3) .
N5 H5 O5C 0.85(3) 2.19(3) 3.015(7) 162(3) .
N7 H7 N20 0.80(3) 2.03(3) 2.834(3) 176(3) .
N11 H11 O2 0.78(3) 2.29(3) 3.001(9) 151(3) .
N11 H11 O3B 0.78(3) 2.52(3) 3.257(18) 157(3) .
N11 H11 O2B 0.78(3) 2.62(3) 3.291(16) 146(3) .
N12 H12 N30 0.81(3) 2.00(3) 2.809(3) 175(3) .
N6 H6 O6C 0.91(3) 1.97(3) 2.838(10) 160(3) 2_545
N6 H6 O6 0.91(3) 1.99(3) 2.880(13) 167(3) 2_545
N6 H6 O6B 0.91(3) 2.41(3) 3.244(12) 153(3) 2_545
N6 H6 O4B 0.91(3) 2.42(3) 3.132(11) 136(2) 2_545
N13 H13 O1 0.90(3) 2.06(3) 2.947(11) 169(3) 2_645
N13 H13 O1B 0.90(3) 1.95(3) 2.833(17) 167(3) 2_645

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.046

_shelxl_version_number           2014-3


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
####################################################################### 
# 
# 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_cd56gsax-sr
_database_code_depnum_ccdc_archive 'CCDC 1049545'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014

_chemical_name_systematic        
; 
? 
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H51 Co N8 S, C F3 O3 S'
_chemical_formula_sum            'C38 H51 Co F3 N8 O3 S2'
_chemical_formula_structural     ?
_chemical_formula_weight         847.91

_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_compound_source        ?

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'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   15.3462(4)
_cell_length_b                   23.0779(5)
_cell_length_c                   26.5156(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9390.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9869
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      26.98
_exptl_crystal_description       rod
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             3560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.23
_exptl_crystal_id                cd56g

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0, -1, 1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    0.507
_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.81586
_exptl_absorpt_correction_T_max  0.88923
_exptl_absorpt_process_details   'SHELXTL/XPREP V2013/3 (Bruker, 2013)'


_exptl_special_details           
; 
One distinct cell was identified using APEX2 (Bruker, 2013).  One 
frame series was integrated and filtered for statistical outliers 
using SAINT (Bruker, 2013) then corrected for absorption by 
integration using SHELXTL/XPREP V2013/3 (Bruker, 2013) before using 
SAINT/SADABS to sort, merge, and scale the combined data. 
No decay correction was applied. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  cd56g
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10288

_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.338
_diffrn_reflns_theta_max         27.127
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10288
_reflns_number_gt                8080
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 V2013.10-0 (Bruker, 2013)'

_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2013/3, SADABS V2012/1, TWINABS V2012/1 
(Bruker, 2012 & 2013) 
;
_computing_structure_solution    'SHELX-2013-4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELX-2013-4 (Sheldrick, 2013)'
_computing_molecular_graphics    
; 
SHELXTL v2013-4 (Bruker, 2013), CrystalMaker v2.7.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V2013-1 (Bruker, 2013)'

_refine_special_details          
; 
Structure was phased by direct (Sheldrick, 2008).  Systematic conditions 
suggested the unambiguous space group.  The space group choice was 
confirmed by successful convergence of the full-matrix least-squares refinement 
The final map had no other significant features.  A final analysis of 
variance between observed and calculated structure factors showed little 
dependence on amplitude and resolution. 
 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²+2.2076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10288
_refine_ls_number_parameters     578
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.040
_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 0.68017(2) 0.55009(2) 0.21703(2) 0.01924(8) Uani 1 1 d . . . . .
N10 N 0.75827(10) 0.50910(6) 0.16618(6) 0.0227(3) Uani 1 1 d . . . . .
C11 C 0.82125(12) 0.49634(7) 0.14393(7) 0.0207(4) Uani 1 1 d . . . . .
S12 S 0.90817(3) 0.47774(2) 0.11322(2) 0.03093(13) Uani 1 1 d . . . . .
N1 N 0.60662(10) 0.60080(6) 0.27375(6) 0.0234(3) Uani 1 1 d . . . . .
N2 N 0.55556(10) 0.54595(6) 0.18850(6) 0.0238(3) Uani 1 1 d . . . . .
N3 N 0.73939(10) 0.62976(6) 0.21337(5) 0.0201(3) Uani 1 1 d . . . . .
N4 N 0.69427(11) 0.50078(7) 0.28092(6) 0.0245(3) Uani 1 1 d . . . . .
N5 N 0.61035(12) 0.44431(7) 0.12535(8) 0.0313(4) Uani 1 1 d . . . . .
H5 H 0.6439(19) 0.4587(12) 0.1386(11) 0.047 Uiso 1 1 d . U . . .
N6 N 0.88497(10) 0.65643(7) 0.10627(6) 0.0222(3) Uani 1 1 d . . . . .
H6 H 0.9174(15) 0.6829(10) 0.1167(9) 0.033 Uiso 1 1 d . U . . .
N7 N 0.87007(12) 0.39379(7) 0.27420(7) 0.0320(4) Uani 1 1 d . . . . .
H7 H 0.8734(16) 0.3789(11) 0.3071(10) 0.048 Uiso 1 1 d . U . . .
C20 C 0.53503(13) 0.62817(8) 0.24542(8) 0.0279(4) Uani 1 1 d . . . . .
H20A H 0.5566 0.6632 0.2278 0.033 Uiso 1 1 calc R U . . .
H20B H 0.4881 0.6400 0.2689 0.033 Uiso 1 1 calc R U . . .
C21 C 0.50079(13) 0.58593(8) 0.20815(8) 0.0281(4) Uani 1 1 d . . . . .
C22 C 0.41634(14) 0.58036(10) 0.18868(10) 0.0404(6) Uani 1 1 d . . . . .
H22A H 0.3673 0.6037 0.1967 0.048 Uiso 1 1 calc R U . . .
C23 C 0.41853(14) 0.53460(10) 0.15567(10) 0.0404(6) Uani 1 1 d . . . . .
H23A H 0.3710 0.5200 0.1366 0.048 Uiso 1 1 calc R U . . .
C24 C 0.50468(13) 0.51323(8) 0.15543(8) 0.0290(4) Uani 1 1 d . . . . .
C25 C 0.53199(13) 0.46501(9) 0.12799(8) 0.0302(4) Uani 1 1 d . . . . .
H25A H 0.4885 0.4452 0.1092 0.036 Uiso 1 1 calc R U . . .
C30 C 0.66777(13) 0.64351(8) 0.29519(7) 0.0252(4) Uani 1 1 d . . . . .
H30A H 0.7008 0.6258 0.3233 0.030 Uiso 1 1 calc R U . . .
H30B H 0.6351 0.6772 0.3085 0.030 Uiso 1 1 calc R U . . .
C31 C 0.72937(12) 0.66289(7) 0.25462(7) 0.0204(4) Uani 1 1 d . . . . .
C32 C 0.78415(12) 0.71183(8) 0.25338(7) 0.0218(4) Uani 1 1 d . . . . .
H32A H 0.7880 0.7415 0.2781 0.026 Uiso 1 1 calc R U . . .
C33 C 0.83126(12) 0.70822(8) 0.20903(7) 0.0216(4) Uani 1 1 d . . . . .
H33A H 0.8743 0.7347 0.1976 0.026 Uiso 1 1 calc R U . . .
C34 C 0.80286(11) 0.65745(7) 0.18405(7) 0.0195(4) Uani 1 1 d . . . . .
C35 C 0.82415(12) 0.63665(7) 0.13610(7) 0.0206(4) Uani 1 1 d . . . . .
H35A H 0.7909 0.6048 0.1240 0.025 Uiso 1 1 calc R U . . .
C40 C 0.57415(14) 0.55987(8) 0.31214(8) 0.0299(5) Uani 1 1 d . . . . .
H40A H 0.5190 0.5419 0.3006 0.036 Uiso 1 1 calc R U . . .
H40B H 0.5628 0.5805 0.3442 0.036 Uiso 1 1 calc R U . . .
C41 C 0.64220(13) 0.51411(8) 0.31999(8) 0.0277(4) Uani 1 1 d . . . . .
C42 C 0.65998(15) 0.47915(9) 0.36203(8) 0.0349(5) Uani 1 1 d . . . . .
H42A H 0.6315 0.4805 0.3938 0.042 Uiso 1 1 calc R U . . .
C43 C 0.72667(15) 0.44251(9) 0.34834(8) 0.0332(5) Uani 1 1 d . . . . .
H43A H 0.7530 0.4137 0.3689 0.040 Uiso 1 1 calc R U . . .
C44 C 0.74842(14) 0.45585(8) 0.29790(8) 0.0274(4) Uani 1 1 d . . . . .
C45 C 0.81069(13) 0.43312(8) 0.26525(8) 0.0286(4) Uani 1 1 d . . . . .
H45A H 0.8099 0.4482 0.2319 0.034 Uiso 1 1 calc R U . . .
C50 C 0.63708(14) 0.39238(9) 0.09710(9) 0.0333(5) Uani 1 1 d . . . . .
H50A H 0.5836 0.3706 0.0870 0.040 Uiso 1 1 calc R U . . .
C51 C 0.68703(17) 0.40945(10) 0.04934(9) 0.0426(6) Uani 1 1 d . . . . .
H51A H 0.6484 0.4322 0.0269 0.051 Uiso 1 1 calc R U . . .
H51B H 0.7373 0.4342 0.0586 0.051 Uiso 1 1 calc R U . . .
C52 C 0.7194(2) 0.35596(11) 0.02147(10) 0.0543(7) Uani 1 1 d . . . . .
H52A H 0.6689 0.3335 0.0090 0.065 Uiso 1 1 calc R U . . .
H52B H 0.7544 0.3681 -0.0081 0.065 Uiso 1 1 calc R U . . .
C53 C 0.77440(17) 0.31803(10) 0.05545(10) 0.0471(6) Uani 1 1 d . . . . .
H53A H 0.8276 0.3394 0.0655 0.056 Uiso 1 1 calc R U . . .
H53B H 0.7926 0.2829 0.0368 0.056 Uiso 1 1 calc R U . . .
C54 C 0.72408(15) 0.30040(9) 0.10209(9) 0.0375(5) Uani 1 1 d . . . . .
H54A H 0.7621 0.2771 0.1244 0.045 Uiso 1 1 calc R U . . .
H54B H 0.6737 0.2761 0.0922 0.045 Uiso 1 1 calc R U . . .
C55 C 0.69168(14) 0.35390(8) 0.13070(8) 0.0321(5) Uani 1 1 d . . . . .
H55A H 0.6565 0.3414 0.1601 0.038 Uiso 1 1 calc R U . . .
H55B H 0.7423 0.3761 0.1435 0.038 Uiso 1 1 calc R U . . .
C60 C 0.89952(12) 0.63460(8) 0.05487(7) 0.0212(4) Uani 1 1 d . . . . .
H60A H 0.8631 0.5991 0.0503 0.025 Uiso 1 1 calc R U . . .
C61 C 0.87078(13) 0.67904(8) 0.01601(7) 0.0260(4) Uani 1 1 d . . . . .
H61A H 0.9030 0.7157 0.0214 0.031 Uiso 1 1 calc R U . . .
H61B H 0.8078 0.6871 0.0202 0.031 Uiso 1 1 calc R U . . .
C62 C 0.88794(14) 0.65671(10) -0.03785(7) 0.0346(5) Uani 1 1 d . . . . .
H62A H 0.8507 0.6225 -0.0445 0.042 Uiso 1 1 calc R U . . .
H62B H 0.8724 0.6872 -0.0625 0.042 Uiso 1 1 calc R U . . .
C63 C 0.98346(15) 0.64000(9) -0.04468(8) 0.0354(5) Uani 1 1 d . . . . .
H63A H 0.9922 0.6239 -0.0789 0.042 Uiso 1 1 calc R U . . .
H63B H 1.0204 0.6750 -0.0414 0.042 Uiso 1 1 calc R U . . .
C64 C 1.01065(14) 0.59553(9) -0.00566(7) 0.0299(4) Uani 1 1 d . . . . .
H64A H 1.0733 0.5866 -0.0099 0.036 Uiso 1 1 calc R U . . .
H64B H 0.9774 0.5593 -0.0111 0.036 Uiso 1 1 calc R U . . .
C65 C 0.99450(13) 0.61751(8) 0.04796(7) 0.0258(4) Uani 1 1 d . . . . .
H65A H 1.0098 0.5868 0.0725 0.031 Uiso 1 1 calc R U . . .
H65B H 1.0322 0.6514 0.0546 0.031 Uiso 1 1 calc R U . . .
C70 C 0.92329(13) 0.36884(8) 0.23371(8) 0.0285(4) Uani 1 1 d . . . . .
H70A H 0.9175 0.3944 0.2034 0.034 Uiso 1 1 calc R U . . .
C71 C 1.01894(14) 0.36650(9) 0.24791(9) 0.0373(5) Uani 1 1 d . . . . .
H71A H 1.0264 0.3427 0.2787 0.045 Uiso 1 1 calc R U . . .
H71B H 1.0402 0.4061 0.2553 0.045 Uiso 1 1 calc R U . . .
C72 C 1.07207(15) 0.34037(10) 0.20474(10) 0.0427(6) Uani 1 1 d . . . . .
H72A H 1.0703 0.3669 0.1754 0.051 Uiso 1 1 calc R U . . .
H72B H 1.1336 0.3365 0.2154 0.051 Uiso 1 1 calc R U . . .
C73 C 1.03756(15) 0.28141(10) 0.18912(9) 0.0409(5) Uani 1 1 d . . . . .
H73A H 1.0705 0.2674 0.1594 0.049 Uiso 1 1 calc R U . . .
H73B H 1.0464 0.2535 0.2170 0.049 Uiso 1 1 calc R U . . .
C74 C 0.94163(15) 0.28443(10) 0.17622(8) 0.0358(5) Uani 1 1 d . . . . .
H74A H 0.9200 0.2451 0.1683 0.043 Uiso 1 1 calc R U . . .
H74B H 0.9335 0.3089 0.1459 0.043 Uiso 1 1 calc R U . . .
C75 C 0.88933(14) 0.30939(9) 0.21963(8) 0.0318(5) Uani 1 1 d . . . . .
H75A H 0.8273 0.3123 0.2098 0.038 Uiso 1 1 calc R U . . .
H75B H 0.8935 0.2833 0.2491 0.038 Uiso 1 1 calc R U . . .
S1 S 0.0566(2) 0.7854(2) 0.11036(19) 0.0176(8) Uani 0.51(3) 1 d D U P A 1
O1 O 0.0236(7) 0.7432(4) 0.1433(3) 0.0366(17) Uani 0.51(3) 1 d D U P A 1
O2 O 0.0656(9) 0.8433(3) 0.1283(5) 0.042(3) Uani 0.51(3) 1 d D U P A 1
O3 O 0.0133(6) 0.7833(5) 0.0608(3) 0.0409(19) Uani 0.51(3) 1 d D U P A 1
C1 C 0.1666(4) 0.7649(4) 0.0950(3) 0.0367(19) Uani 0.51(3) 1 d D U P A 1
F1 F 0.1990(7) 0.8003(6) 0.0594(4) 0.054(2) Uani 0.51(3) 1 d D U P A 1
F2 F 0.1717(8) 0.7103(5) 0.0778(5) 0.053(2) Uani 0.51(3) 1 d D U P A 1
F3 F 0.2184(5) 0.7691(5) 0.1353(3) 0.078(3) Uani 0.51(3) 1 d D U P A 1
S1B S 0.0636(4) 0.7851(2) 0.1159(3) 0.0411(11) Uani 0.49(3) 1 d D U P A 2
O1B O 0.0342(8) 0.7461(4) 0.1534(5) 0.045(2) Uani 0.49(3) 1 d D U P A 2
O2B O 0.0783(9) 0.8432(3) 0.1316(4) 0.0267(17) Uani 0.49(3) 1 d D U P A 2
O3B O 0.0109(7) 0.7803(5) 0.0698(5) 0.060(3) Uani 0.49(3) 1 d D U P A 2
C1B C 0.1685(4) 0.7586(4) 0.0964(3) 0.0271(16) Uani 0.49(3) 1 d D U P A 2
F1B F 0.1980(8) 0.7858(5) 0.0553(3) 0.0422(17) Uani 0.49(3) 1 d D U P A 2
F2B F 0.1683(7) 0.7018(4) 0.0866(4) 0.0352(15) Uani 0.49(3) 1 d D U P A 2
F3B F 0.2240(3) 0.7679(3) 0.1341(2) 0.0319(18) Uani 0.49(3) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N10 2.0368(15) . ?
Co1 N4 2.0522(16) . ?
Co1 N3 2.0533(15) . ?
Co1 N2 2.0587(16) . ?
Co1 N1 2.2149(15) . ?
N10 C11 1.170(2) . ?
C11 S12 1.6206(19) . ?
N1 C20 1.473(3) . ?
N1 C30 1.475(3) . ?
N1 C40 1.475(2) . ?
N2 C21 1.353(2) . ?
N2 C24 1.396(3) . ?
N3 C31 1.343(2) . ?
N3 C34 1.401(2) . ?
N4 C41 1.344(2) . ?
N4 C44 1.403(2) . ?
N5 C25 1.296(3) . ?
N5 C50 1.472(3) . ?
N5 H5 0.71(3) . ?
N6 C35 1.306(2) . ?
N6 C60 1.470(2) . ?
N6 H6 0.83(2) . ?
N7 C45 1.308(3) . ?
N7 C70 1.467(3) . ?
N7 H7 0.94(3) . ?
C20 C21 1.484(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.401(3) . ?
C22 C23 1.372(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.411(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.394(3) . ?
C25 H25A 0.9500 . ?
C30 C31 1.500(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.408(3) . ?
C32 C33 1.383(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.415(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.398(2) . ?
C35 H35A 0.9500 . ?
C40 C41 1.500(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.403(3) . ?
C42 C43 1.376(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.412(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.392(3) . ?
C45 H45A 0.9500 . ?
C50 C55 1.511(3) . ?
C50 C51 1.532(3) . ?
C50 H50A 1.0000 . ?
C51 C52 1.522(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.513(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.514(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.532(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C60 C61 1.519(3) . ?
C60 C65 1.521(3) . ?
C60 H60A 1.0000 . ?
C61 C62 1.541(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.526(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.516(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.530(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C70 C75 1.514(3) . ?
C70 C71 1.516(3) . ?
C70 H70A 1.0000 . ?
C71 C72 1.529(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.518(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.513(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.517(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
S1 O1 1.404(5) . ?
S1 O2 1.424(5) . ?
S1 O3 1.474(5) . ?
S1 C1 1.802(5) . ?
C1 F3 1.336(6) . ?
C1 F2 1.340(6) . ?
C1 F1 1.343(6) . ?
S1B O1B 1.416(5) . ?
S1B O2B 1.421(5) . ?
S1B O3B 1.471(5) . ?
S1B C1B 1.799(5) . ?
C1B F3B 1.331(5) . ?
C1B F1B 1.336(5) . ?
C1B F2B 1.337(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
N10 Co1 N4 103.11(6) . . ?
N10 Co1 N3 97.13(6) . . ?
N4 Co1 N3 119.27(6) . . ?
N10 Co1 N2 106.37(6) . . ?
N4 Co1 N2 112.06(6) . . ?
N3 Co1 N2 115.80(6) . . ?
N10 Co1 N1 174.10(6) . . ?
N4 Co1 N1 77.66(6) . . ?
N3 Co1 N1 77.55(6) . . ?
N2 Co1 N1 78.50(6) . . ?
C11 N10 Co1 159.51(15) . . ?
N10 C11 S12 179.21(17) . . ?
C20 N1 C30 112.61(14) . . ?
C20 N1 C40 111.99(15) . . ?
C30 N1 C40 112.14(16) . . ?
C20 N1 Co1 105.09(11) . . ?
C30 N1 Co1 106.90(11) . . ?
C40 N1 Co1 107.59(11) . . ?
C21 N2 C24 105.28(16) . . ?
C21 N2 Co1 113.83(13) . . ?
C24 N2 Co1 140.84(13) . . ?
C31 N3 C34 105.78(14) . . ?
C31 N3 Co1 114.87(12) . . ?
C34 N3 Co1 137.95(11) . . ?
C41 N4 C44 105.90(16) . . ?
C41 N4 Co1 116.53(13) . . ?
C44 N4 Co1 137.49(13) . . ?
C25 N5 C50 125.90(18) . . ?
C25 N5 H5 118(2) . . ?
C50 N5 H5 116(2) . . ?
C35 N6 C60 123.39(16) . . ?
C35 N6 H6 118.8(16) . . ?
C60 N6 H6 117.8(16) . . ?
C45 N7 C70 121.85(18) . . ?
C45 N7 H7 117.4(16) . . ?
C70 N7 H7 120.4(16) . . ?
N1 C20 C21 108.78(15) . . ?
N1 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
N1 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
N2 C21 C22 111.73(19) . . ?
N2 C21 C20 118.98(17) . . ?
C22 C21 C20 129.29(18) . . ?
C23 C22 C21 106.45(19) . . ?
C23 C22 H22A 126.8 . . ?
C21 C22 H22A 126.8 . . ?
C22 C23 C24 107.2(2) . . ?
C22 C23 H23A 126.4 . . ?
C24 C23 H23A 126.4 . . ?
C25 C24 N2 126.27(18) . . ?
C25 C24 C23 124.3(2) . . ?
N2 C24 C23 109.39(18) . . ?
N5 C25 C24 127.0(2) . . ?
N5 C25 H25A 116.5 . . ?
C24 C25 H25A 116.5 . . ?
N1 C30 C31 108.88(15) . . ?
N1 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
N1 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
N3 C31 C32 111.67(16) . . ?
N3 C31 C30 119.10(16) . . ?
C32 C31 C30 129.18(16) . . ?
C33 C32 C31 106.47(16) . . ?
C33 C32 H32A 126.8 . . ?
C31 C32 H32A 126.8 . . ?
C32 C33 C34 106.68(16) . . ?
C32 C33 H33A 126.7 . . ?
C34 C33 H33A 126.7 . . ?
C35 C34 N3 120.72(16) . . ?
C35 C34 C33 129.67(17) . . ?
N3 C34 C33 109.40(15) . . ?
N6 C35 C34 126.73(17) . . ?
N6 C35 H35A 116.6 . . ?
C34 C35 H35A 116.6 . . ?
N1 C40 C41 108.15(15) . . ?
N1 C40 H40A 110.1 . . ?
C41 C40 H40A 110.1 . . ?
N1 C40 H40B 110.1 . . ?
C41 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
N4 C41 C42 111.42(18) . . ?
N4 C41 C40 117.92(17) . . ?
C42 C41 C40 130.60(18) . . ?
C43 C42 C41 106.76(19) . . ?
C43 C42 H42A 126.6 . . ?
C41 C42 H42A 126.6 . . ?
C42 C43 C44 106.96(19) . . ?
C42 C43 H43A 126.5 . . ?
C44 C43 H43A 126.5 . . ?
C45 C44 N4 119.05(18) . . ?
C45 C44 C43 131.99(19) . . ?
N4 C44 C43 108.96(18) . . ?
N7 C45 C44 128.8(2) . . ?
N7 C45 H45A 115.6 . . ?
C44 C45 H45A 115.6 . . ?
N5 C50 C55 109.45(18) . . ?
N5 C50 C51 110.53(17) . . ?
C55 C50 C51 111.16(18) . . ?
N5 C50 H50A 108.5 . . ?
C55 C50 H50A 108.5 . . ?
C51 C50 H50A 108.5 . . ?
C52 C51 C50 110.86(19) . . ?
C52 C51 H51A 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C53 C52 C51 111.2(2) . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C54 110.9(2) . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 C55 110.70(18) . . ?
C53 C54 H54A 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C50 C55 C54 111.20(18) . . ?
C50 C55 H55A 109.4 . . ?
C54 C55 H55A 109.4 . . ?
C50 C55 H55B 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
N6 C60 C61 110.69(14) . . ?
N6 C60 C65 110.25(15) . . ?
C61 C60 C65 111.81(15) . . ?
N6 C60 H60A 108.0 . . ?
C61 C60 H60A 108.0 . . ?
C65 C60 H60A 108.0 . . ?
C60 C61 C62 110.68(15) . . ?
C60 C61 H61A 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C63 C62 C61 111.00(17) . . ?
C63 C62 H62A 109.4 . . ?
C61 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C61 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C64 C63 C62 110.76(17) . . ?
C64 C63 H63A 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C63 C64 C65 111.42(16) . . ?
C63 C64 H64A 109.3 . . ?
C65 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
C65 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C60 C65 C64 110.68(16) . . ?
C60 C65 H65A 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
N7 C70 C75 110.15(17) . . ?
N7 C70 C71 111.78(18) . . ?
C75 C70 C71 111.23(17) . . ?
N7 C70 H70A 107.8 . . ?
C75 C70 H70A 107.8 . . ?
C71 C70 H70A 107.8 . . ?
C70 C71 C72 110.13(19) . . ?
C70 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
C70 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C73 C72 C71 111.83(18) . . ?
C73 C72 H72A 109.2 . . ?
C71 C72 H72A 109.2 . . ?
C73 C72 H72B 109.2 . . ?
C71 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
C74 C73 C72 111.10(19) . . ?
C74 C73 H73A 109.4 . . ?
C72 C73 H73A 109.4 . . ?
C74 C73 H73B 109.4 . . ?
C72 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
C73 C74 C75 111.14(19) . . ?
C73 C74 H74A 109.4 . . ?
C75 C74 H74A 109.4 . . ?
C73 C74 H74B 109.4 . . ?
C75 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
C70 C75 C74 110.43(18) . . ?
C70 C75 H75A 109.6 . . ?
C74 C75 H75A 109.6 . . ?
C70 C75 H75B 109.6 . . ?
C74 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
O1 S1 O2 118.6(6) . . ?
O1 S1 O3 111.7(5) . . ?
O2 S1 O3 111.9(6) . . ?
O1 S1 C1 107.2(5) . . ?
O2 S1 C1 103.4(5) . . ?
O3 S1 C1 102.2(5) . . ?
F3 C1 F2 107.8(7) . . ?
F3 C1 F1 107.4(7) . . ?
F2 C1 F1 108.3(7) . . ?
F3 C1 S1 110.9(6) . . ?
F2 C1 S1 112.2(6) . . ?
F1 C1 S1 110.2(6) . . ?
O1B S1B O2B 116.5(6) . . ?
O1B S1B O3B 111.1(6) . . ?
O2B S1B O3B 113.7(6) . . ?
O1B S1B C1B 105.8(5) . . ?
O2B S1B C1B 105.3(5) . . ?
O3B S1B C1B 103.1(5) . . ?
F3B C1B F1B 108.7(6) . . ?
F3B C1B F2B 107.8(6) . . ?
F1B C1B F2B 107.7(6) . . ?
F3B C1B S1B 107.5(5) . . ?
F1B C1B S1B 112.3(6) . . ?
F2B C1B S1B 112.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C30 N1 C20 C21 155.79(15) . . . . ?
C40 N1 C20 C21 -76.73(19) . . . . ?
Co1 N1 C20 C21 39.78(16) . . . . ?
C24 N2 C21 C22 -0.4(2) . . . . ?
Co1 N2 C21 C22 -178.31(15) . . . . ?
C24 N2 C21 C20 179.87(17) . . . . ?
Co1 N2 C21 C20 1.9(2) . . . . ?
N1 C20 C21 N2 -30.3(2) . . . . ?
N1 C20 C21 C22 150.0(2) . . . . ?
N2 C21 C22 C23 0.4(3) . . . . ?
C20 C21 C22 C23 -179.8(2) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C21 N2 C24 C25 -176.8(2) . . . . ?
Co1 N2 C24 C25 0.2(3) . . . . ?
C21 N2 C24 C23 0.1(2) . . . . ?
Co1 N2 C24 C23 177.20(16) . . . . ?
C22 C23 C24 C25 177.2(2) . . . . ?
C22 C23 C24 N2 0.1(3) . . . . ?
C50 N5 C25 C24 178.3(2) . . . . ?
N2 C24 C25 N5 -5.3(4) . . . . ?
C23 C24 C25 N5 178.2(2) . . . . ?
C20 N1 C30 C31 -80.24(18) . . . . ?
C40 N1 C30 C31 152.36(15) . . . . ?
Co1 N1 C30 C31 34.67(16) . . . . ?
C34 N3 C31 C32 0.2(2) . . . . ?
Co1 N3 C31 C32 169.18(12) . . . . ?
C34 N3 C31 C30 -177.41(16) . . . . ?
Co1 N3 C31 C30 -8.4(2) . . . . ?
N1 C30 C31 N3 -19.6(2) . . . . ?
N1 C30 C31 C32 163.24(17) . . . . ?
N3 C31 C32 C33 -0.7(2) . . . . ?
C30 C31 C32 C33 176.64(18) . . . . ?
C31 C32 C33 C34 0.8(2) . . . . ?
C31 N3 C34 C35 -174.85(16) . . . . ?
Co1 N3 C34 C35 20.2(3) . . . . ?
C31 N3 C34 C33 0.32(19) . . . . ?
Co1 N3 C34 C33 -164.64(14) . . . . ?
C32 C33 C34 C35 173.87(18) . . . . ?
C32 C33 C34 N3 -0.7(2) . . . . ?
C60 N6 C35 C34 -175.79(17) . . . . ?
N3 C34 C35 N6 -176.03(17) . . . . ?
C33 C34 C35 N6 9.9(3) . . . . ?
C20 N1 C40 C41 151.64(16) . . . . ?
C30 N1 C40 C41 -80.63(19) . . . . ?
Co1 N1 C40 C41 36.64(19) . . . . ?
C44 N4 C41 C42 -0.4(2) . . . . ?
Co1 N4 C41 C42 -177.68(14) . . . . ?
C44 N4 C41 C40 -177.69(17) . . . . ?
Co1 N4 C41 C40 5.0(2) . . . . ?
N1 C40 C41 N4 -29.4(2) . . . . ?
N1 C40 C41 C42 153.9(2) . . . . ?
N4 C41 C42 C43 0.3(3) . . . . ?
C40 C41 C42 C43 177.2(2) . . . . ?
C41 C42 C43 C44 0.0(2) . . . . ?
C41 N4 C44 C45 -179.41(18) . . . . ?
Co1 N4 C44 C45 -3.0(3) . . . . ?
C41 N4 C44 C43 0.3(2) . . . . ?
Co1 N4 C44 C43 176.78(15) . . . . ?
C42 C43 C44 C45 179.5(2) . . . . ?
C42 C43 C44 N4 -0.2(2) . . . . ?
C70 N7 C45 C44 171.6(2) . . . . ?
N4 C44 C45 N7 176.0(2) . . . . ?
C43 C44 C45 N7 -3.7(4) . . . . ?
C25 N5 C50 C55 -131.3(2) . . . . ?
C25 N5 C50 C51 106.0(3) . . . . ?
N5 C50 C51 C52 176.8(2) . . . . ?
C55 C50 C51 C52 55.0(3) . . . . ?
C50 C51 C52 C53 -55.7(3) . . . . ?
C51 C52 C53 C54 56.9(3) . . . . ?
C52 C53 C54 C55 -56.8(3) . . . . ?
N5 C50 C55 C54 -177.69(17) . . . . ?
C51 C50 C55 C54 -55.3(2) . . . . ?
C53 C54 C55 C50 56.2(2) . . . . ?
C35 N6 C60 C61 108.3(2) . . . . ?
C35 N6 C60 C65 -127.49(18) . . . . ?
N6 C60 C61 C62 178.73(16) . . . . ?
C65 C60 C61 C62 55.4(2) . . . . ?
C60 C61 C62 C63 -55.4(2) . . . . ?
C61 C62 C63 C64 56.2(2) . . . . ?
C62 C63 C64 C65 -56.6(2) . . . . ?
N6 C60 C65 C64 -179.19(15) . . . . ?
C61 C60 C65 C64 -55.6(2) . . . . ?
C63 C64 C65 C60 56.1(2) . . . . ?
C45 N7 C70 C75 -101.7(2) . . . . ?
C45 N7 C70 C71 134.1(2) . . . . ?
N7 C70 C71 C72 -179.90(17) . . . . ?
C75 C70 C71 C72 56.5(2) . . . . ?
C70 C71 C72 C73 -54.9(2) . . . . ?
C71 C72 C73 C74 54.6(3) . . . . ?
C72 C73 C74 C75 -55.5(3) . . . . ?
N7 C70 C75 C74 177.53(17) . . . . ?
C71 C70 C75 C74 -58.0(2) . . . . ?
C73 C74 C75 C70 57.1(2) . . . . ?
O1 S1 C1 F3 -67.6(8) . . . . ?
O2 S1 C1 F3 58.4(9) . . . . ?
O3 S1 C1 F3 174.8(8) . . . . ?
O1 S1 C1 F2 52.9(8) . . . . ?
O2 S1 C1 F2 179.0(9) . . . . ?
O3 S1 C1 F2 -64.7(8) . . . . ?
O1 S1 C1 F1 173.7(8) . . . . ?
O2 S1 C1 F1 -60.3(9) . . . . ?
O3 S1 C1 F1 56.0(8) . . . . ?
O1B S1B C1B F3B -70.7(7) . . . . ?
O2B S1B C1B F3B 53.1(7) . . . . ?
O3B S1B C1B F3B 172.5(7) . . . . ?
O1B S1B C1B F1B 169.7(7) . . . . ?
O2B S1B C1B F1B -66.4(8) . . . . ?
O3B S1B C1B F1B 53.0(8) . . . . ?
O1B S1B C1B F2B 47.9(8) . . . . ?
O2B S1B C1B F2B 171.8(7) . . . . ?
O3B S1B C1B F2B -68.8(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 N10 0.71(3) 2.23(3) 2.926(2) 169(3) .
N6 H6 O1 0.83(2) 2.26(3) 3.081(9) 170(2) 1_655
N6 H6 O1B 0.83(2) 2.51(3) 3.330(15) 169(2) 1_655
N7 H7 O2 0.94(3) 2.12(3) 3.003(12) 157(2) 3_645
N7 H7 O2B 0.94(3) 1.97(3) 2.868(10) 160(2) 3_645

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.062

_shelxl_version_number           2014-3


_symmetry_cell_setting           Orthorhombic'
_symmetry_space_group_name_H-M   Pbca

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 448 66 ' '
2 0.000 0.500 0.500 448 66 ' '
3 0.500 0.500 0.000 448 66 ' '
4 0.500 0.000 0.500 448 66 ' '
