# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mebipy240K
_database_code_depnum_ccdc_archive 'CCDC 2182862'
loop_
_audit_author_name
_audit_author_address
'Loic Toupet and Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2022-06-29 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_mebipy240K          
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        39% Check
RESPONSE: Crystal undergoes slow degradation during the measurement. 
;
# Added during the CSD deposition process: Wednesday 29 June 2022 02:28 PM
# end Validation Reply Form


_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C42 H46 B Co Fe N13, C F3 O3 S, C3 H7 N O, 0.5(H2 O)'
_chemical_formula_sum            'C46 H54 B Co F3 Fe N14 O4.50 S'
_chemical_formula_weight         1089.68
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C46 H54 B Co F3 Fe N14 O4.50 S'
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.5817(9)
_cell_length_b                   14.0463(8)
_cell_length_c                   14.9259(10)
_cell_angle_alpha                69.516(6)
_cell_angle_beta                 89.648(6)
_cell_angle_gamma                73.040(6)
_cell_volume                     2536.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1657
_cell_measurement_temperature    240.0
_cell_measurement_theta_max      20.4300
_cell_measurement_theta_min      2.9940
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1130
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-16 -12 -11 0.0585
15 0 9 0.0416
16 11 12 0.0616
4 -17 -1 0.1004
19 1 -2 0.0272
-19 -1 2 0.0002
1 -15 -17 0.0815
-5 0 19 0.0332
5 0 -19 0.0332
-10 1 -14 0.0087

_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.027
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-15.5316 -12.4515 -11.4198 -0.0093 -0.0146 0.9999
15.2186 -0.2370 8.9450 -0.5754 0.2718 -0.7714
15.6361 11.4830 11.7281 -0.0544 0.0233 -0.9982
3.7299 -16.6015 -1.3878 -0.8983 0.4276 0.1011
18.5940 1.0885 -1.5489 -0.2062 0.6988 -0.6849
-18.5940 -1.0885 1.5489 0.2062 -0.6988 0.6849
1.4413 -15.1882 -17.2912 -0.2444 0.8181 0.5206
-4.8253 -0.2878 19.3680 -0.5906 -0.7703 -0.2404
4.8253 0.2878 -19.3680 0.5906 0.7703 0.2404
-10.4255 0.8790 -14.3465 0.7113 0.0583 0.7005

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.2301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17159
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.786
_diffrn_ambient_temperature      240.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -32.00   1.00   60.00    --  -21.92 179.00-180.00   72
  2  ω    -48.00  51.00   1.00   60.00    --  -21.92  38.00-150.00   99
  3  ω    -24.00  16.00   1.00   60.00    --  -21.92 -88.00 164.00   40
  4  ω    -87.00   9.00   1.00   60.00    --  -21.92 -38.00  30.00   96
  5  ω    -83.00  11.00   1.00   60.00    --  -21.92 -77.00 -30.00   94
  6  ω     78.00 103.00   1.00   60.00    --   23.80 179.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0170297000
_diffrn_orient_matrix_UB_12      0.0531199000
_diffrn_orient_matrix_UB_13      -0.0339469000
_diffrn_orient_matrix_UB_21      0.0358793000
_diffrn_orient_matrix_UB_22      -0.0151008000
_diffrn_orient_matrix_UB_23      -0.0310587000
_diffrn_orient_matrix_UB_31      -0.0379251000
_diffrn_orient_matrix_UB_32      -0.0127694000
_diffrn_orient_matrix_UB_33      -0.0220506000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3474
_reflns_number_total             8913
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.20
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       
'CrysAlisPro 1.171.33.5 (Oxford Diffraction Ltd., 2008)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         8913
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.2168
_refine_ls_R_factor_gt           0.0802
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1605
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 F2-C46
 1.38 with sigma of 0.002
 F3-C46
 1.38 with sigma of 0.002
 F1-C46
 1.38 with sigma of 0.002
 S1-C46
 1.74 with sigma of 0.01
 F1A-C46A = F3A-C46A = F2A-C46A
 1.38 with sigma of 0.002
 S1A-C46A
 1.74 with sigma of 0.01
 F2-F3
 2.17 with sigma of 0.01
 S1-F2
 2.6 with sigma of 0.01
 O2-O4 \\sim O2A-O4A
 with sigma of 0.04
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 O2-O3 \\sim O2A-O3A
 with sigma of 0.04
 O3-O4 \\sim O3A-O4A
 with sigma of 0.04
 F2-C46 \\sim F2A-C46A
 with sigma of 0.02
 F3-C46 \\sim F3A-C46A
 with sigma of 0.02
 O2-C46 \\sim O2A-C46A
 with sigma of 0.04
 O4-C46 \\sim O4A-C46A
 with sigma of 0.04
 O3-C46 \\sim O3A-C46A
 with sigma of 0.04
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 F1-F3 \\sim F1A-F3A
 with sigma of 0.04
 F1-C46 \\sim F1A-C46A
 with sigma of 0.02
 S1-O2 \\sim S1A-O2A
 with sigma of 0.02
 S1-O4 \\sim S1A-O4A
 with sigma of 0.02
 S1-F2 \\sim S1A-F2A
 with sigma of 0.04
 S1-F3 \\sim S1A-F3A
 with sigma of 0.04
 S1-O3 \\sim S1A-O3A
 with sigma of 0.02
 S1-F1 \\sim S1A-F1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C46A \\sim C46: within 1.7A with sigma of 0.005 and sigma for terminal atoms of
0.01
F1A \\sim F2A \\sim F3A: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
S1 \\sim S1A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C5) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C34) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C46) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O2A)
\\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(F1) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C46A) \\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F3A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(S1A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F2A)=Sof(S1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(C46A)=Sof(F1A)=Sof(F3A)=1-
 FVAR(1)
 Sof(S1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(C46)=FVAR(1)
 Fixed Sof: O5(0.5) H5D(0.5) H5E(0.5)
5.a Riding coordinates:
 O5(H5D,H5E)
5.b Ternary CH refined with riding coordinates:
 B1(H1)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C19(H19), C20(H20), C22(H22), C26(H26), C28(H28),
 C29(H29), C31(H31), C32(H32), C34(H34), C38(H38), C40(H40), C41(H41), C43(H43)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C30(H30A,H30B,
 H30C), C36(H36A,H36B,H36C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.73148(7) 0.38333(7) 0.40199(8) 0.0409(3) Uani 1 1 d . . . . .
Fe1 Fe 0.45535(8) 0.24616(8) 0.59311(8) 0.0415(3) Uani 1 1 d . . . . .
S1 S 0.0102(6) 0.1830(5) 0.1506(5) 0.094(2) Uani 0.612(9) 1 d D U P A 4
F1 F -0.0791(17) 0.0373(13) 0.1802(15) 0.190(12) Uani 0.612(9) 1 d D U P A 4
F2 F -0.0110(10) 0.0691(8) 0.0511(8) 0.147(5) Uani 0.612(9) 1 d D U P A 4
F3 F -0.1508(9) 0.1917(11) 0.0583(12) 0.171(8) Uani 0.612(9) 1 d D U P A 4
O1 O 0.3652(6) 0.3245(6) 1.0549(6) 0.120(3) Uani 1 1 d . . . . .
O2 O 0.1207(12) 0.0799(15) 0.1730(15) 0.137(9) Uani 0.612(9) 1 d D U P A 4
O3 O 0.0357(14) 0.2574(13) 0.0626(13) 0.165(9) Uani 0.612(9) 1 d D U P A 4
O4 O -0.0446(8) 0.2027(8) 0.2200(8) 0.088(4) Uani 0.612(9) 1 d D U P A 4
O5 O 0.6538(13) 0.5742(13) 0.7914(12) 0.194(9) Uani 0.5 1 d . . P . .
H5D H 0.666689 0.600524 0.732961 0.291 Uiso 0.5 1 d R . P . .
H5E H 0.653669 0.621924 0.815121 0.291 Uiso 0.5 1 d R . P . .
N1 N 0.3687(5) 0.1655(5) 0.6767(5) 0.0469(18) Uani 1 1 d . . . . .
N2 N 0.4218(5) 0.0648(5) 0.7425(5) 0.0511(19) Uani 1 1 d . . . . .
N3 N 0.5478(4) 0.2137(5) 0.7105(5) 0.0499(19) Uani 1 1 d . . . . .
N4 N 0.5766(5) 0.1106(5) 0.7770(5) 0.0531(19) Uani 1 1 d . . . . .
N5 N 0.5378(4) 0.1113(5) 0.5778(5) 0.0414(17) Uani 1 1 d . . . . .
N6 N 0.5767(4) 0.0224(5) 0.6608(5) 0.0482(19) Uani 1 1 d . . . . .
N7 N 0.3278(4) 0.4567(5) 0.6119(5) 0.0445(18) Uani 1 1 d . . . . .
N8 N 0.3012(5) 0.3319(5) 0.4123(5) 0.066(2) Uani 1 1 d . . . . .
N9 N 0.5986(4) 0.3523(4) 0.4629(5) 0.0450(18) Uani 1 1 d . . . . .
N10 N 0.8051(4) 0.3354(5) 0.5421(5) 0.0438(18) Uani 1 1 d . . . . .
N11 N 0.8032(4) 0.2140(4) 0.4430(5) 0.0387(17) Uani 1 1 d . . . . .
N12 N 0.8602(4) 0.4103(4) 0.3253(5) 0.0445(18) Uani 1 1 d . . . . .
N13 N 0.6819(5) 0.4067(4) 0.2597(5) 0.0493(19) Uani 1 1 d . . . . .
N14 N 0.2992(6) 0.2922(6) 0.9354(6) 0.071(2) Uani 1 1 d . . . . .
C1 C 0.1829(5) 0.2760(6) 0.6220(6) 0.068(3) Uani 1 1 d . . . . .
H1A H 0.191465 0.336919 0.633766 0.102 Uiso 1 1 calc GR . . . .
H1B H 0.115964 0.268233 0.639360 0.102 Uiso 1 1 calc GR . . . .
H1C H 0.187019 0.286925 0.554373 0.102 Uiso 1 1 calc GR . . . .
C2 C 0.2673(6) 0.1762(6) 0.6818(7) 0.056(3) Uani 1 1 d . . . . .
C3 C 0.2567(7) 0.0839(7) 0.7485(7) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.193712 0.070743 0.764867 0.081 Uiso 1 1 calc R . . . .
C4 C 0.3512(8) 0.0161(7) 0.7859(7) 0.068(3) Uani 1 1 d . . . . .
C5 C 0.3852(7) -0.0962(6) 0.8585(6) 0.090(3) Uani 1 1 d . U . . .
H5A H 0.424939 -0.144314 0.828679 0.136 Uiso 1 1 calc GR . . . .
H5B H 0.324826 -0.116956 0.881389 0.136 Uiso 1 1 calc GR . . . .
H5C H 0.427797 -0.099736 0.912207 0.136 Uiso 1 1 calc GR . . . .
C6 C 0.5814(5) 0.3847(6) 0.6959(6) 0.058(2) Uani 1 1 d . . . . .
H6A H 0.581272 0.401814 0.627036 0.086 Uiso 1 1 calc GR . . . .
H6B H 0.638086 0.401541 0.719531 0.086 Uiso 1 1 calc GR . . . .
H6C H 0.516348 0.426181 0.709350 0.086 Uiso 1 1 calc GR . . . .
C7 C 0.5947(6) 0.2678(6) 0.7451(6) 0.049(2) Uani 1 1 d . . . . .
C8 C 0.6503(6) 0.2008(7) 0.8334(7) 0.067(3) Uani 1 1 d . . . . .
H8 H 0.688731 0.219168 0.873367 0.080 Uiso 1 1 calc R . . . .
C9 C 0.6383(6) 0.1039(7) 0.8508(7) 0.063(3) Uani 1 1 d . . . . .
C10 C 0.6819(7) -0.0006(7) 0.9350(6) 0.095(3) Uani 1 1 d . U . . .
H10A H 0.627301 -0.032377 0.956163 0.142 Uiso 1 1 calc GR . . . .
H10B H 0.709961 0.012763 0.987432 0.142 Uiso 1 1 calc GR . . . .
H10C H 0.736433 -0.049099 0.915352 0.142 Uiso 1 1 calc GR . . . .
C11 C 0.5530(5) 0.1544(5) 0.4010(5) 0.050(2) Uani 1 1 d . . . . .
H11A H 0.482205 0.201293 0.389216 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.562067 0.111834 0.360740 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.599984 0.196925 0.385846 0.075 Uiso 1 1 calc GR . . . .
C12 C 0.5757(5) 0.0825(6) 0.5040(6) 0.043(2) Uani 1 1 d . . . . .
C13 C 0.6367(5) -0.0237(6) 0.5395(6) 0.044(2) Uani 1 1 d . . . . .
H13 H 0.671083 -0.063907 0.503448 0.053 Uiso 1 1 calc R . . . .
C14 C 0.6369(5) -0.0584(6) 0.6373(7) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.6923(6) -0.1662(5) 0.7153(6) 0.062(3) Uani 1 1 d . . . . .
H15A H 0.742293 -0.157643 0.755596 0.093 Uiso 1 1 calc GR . . . .
H15B H 0.727853 -0.216193 0.685481 0.093 Uiso 1 1 calc GR . . . .
H15C H 0.642146 -0.193417 0.754257 0.093 Uiso 1 1 calc GR . . . .
C16 C 0.3752(5) 0.3769(6) 0.6056(5) 0.036(2) Uani 1 1 d . . . . .
C17 C 0.3616(6) 0.2948(6) 0.4784(6) 0.045(2) Uani 1 1 d . . . . .
C18 C 0.5418(5) 0.3177(5) 0.5107(6) 0.036(2) Uani 1 1 d . . . . .
C19 C 0.8098(6) 0.4005(6) 0.5892(6) 0.054(2) Uani 1 1 d . . . . .
H19 H 0.781451 0.474604 0.556383 0.065 Uiso 1 1 calc R . . . .
C20 C 0.8528(6) 0.3653(7) 0.6808(7) 0.063(3) Uani 1 1 d . . . . .
H20 H 0.857165 0.414089 0.709334 0.076 Uiso 1 1 calc R . . . .
C21 C 0.8896(7) 0.2584(8) 0.7313(7) 0.071(3) Uani 1 1 d . . . . .
C22 C 0.8829(7) 0.1893(7) 0.6858(7) 0.072(3) Uani 1 1 d . . . . .
H22 H 0.906800 0.114987 0.719195 0.087 Uiso 1 1 calc R . . . .
C23 C 0.8415(5) 0.2301(6) 0.5927(6) 0.047(2) Uani 1 1 d . . . . .
C24 C 0.9376(8) 0.2156(8) 0.8344(7) 0.121(4) Uani 1 1 d . U . . .
H24A H 1.007635 0.219734 0.835400 0.182 Uiso 1 1 calc GR . . . .
H24B H 0.939208 0.141754 0.865184 0.182 Uiso 1 1 calc GR . . . .
H24C H 0.896780 0.257909 0.868766 0.182 Uiso 1 1 calc GR . . . .
C25 C 0.8386(5) 0.1610(6) 0.5375(6) 0.046(2) Uani 1 1 d . . . . .
C26 C 0.8738(5) 0.0495(6) 0.5755(6) 0.052(2) Uani 1 1 d . . . . .
H26 H 0.896615 0.013962 0.641427 0.062 Uiso 1 1 calc R . . . .
C27 C 0.8759(5) -0.0092(6) 0.5187(7) 0.053(3) Uani 1 1 d . . . . .
C28 C 0.8448(5) 0.0452(6) 0.4212(7) 0.053(2) Uani 1 1 d . . . . .
H28 H 0.848567 0.008504 0.378798 0.063 Uiso 1 1 calc R . . . .
C29 C 0.8077(5) 0.1569(6) 0.3882(6) 0.043(2) Uani 1 1 d . . . . .
H29 H 0.784366 0.193906 0.322507 0.052 Uiso 1 1 calc R . . . .
C30 C 0.9131(5) -0.1299(5) 0.5601(6) 0.068(3) Uani 1 1 d . . . . .
H30A H 0.946924 -0.154264 0.624693 0.102 Uiso 1 1 calc GR . . . .
H30B H 0.961677 -0.156475 0.520008 0.102 Uiso 1 1 calc GR . . . .
H30C H 0.854407 -0.156594 0.562225 0.102 Uiso 1 1 calc GR . . . .
C31 C 0.9496(6) 0.4108(6) 0.3629(6) 0.057(2) Uani 1 1 d . U . . .
H31 H 0.956707 0.400968 0.428444 0.068 Uiso 1 1 calc R . . . .
C32 C 1.0311(6) 0.4248(6) 0.3106(7) 0.063(3) Uani 1 1 d . U . . .
H32 H 1.093039 0.421595 0.340949 0.076 Uiso 1 1 calc R . . . .
C33 C 1.0223(7) 0.4432(7) 0.2157(8) 0.069(3) Uani 1 1 d . U . . .
C34 C 0.9316(7) 0.4423(6) 0.1765(7) 0.067(3) Uani 1 1 d . U . . .
H34 H 0.923433 0.454582 0.110533 0.080 Uiso 1 1 calc R . . . .
C35 C 0.8513(6) 0.4237(6) 0.2318(6) 0.049(2) Uani 1 1 d . U . . .
C36 C 1.1089(7) 0.4607(8) 0.1528(8) 0.118(4) Uani 1 1 d . U . . .
H36A H 1.090396 0.535110 0.110601 0.177 Uiso 1 1 calc GR . . . .
H36B H 1.119077 0.415945 0.114467 0.177 Uiso 1 1 calc GR . . . .
H36C H 1.172401 0.442078 0.193234 0.177 Uiso 1 1 calc GR . . . .
C37 C 0.7524(6) 0.4152(5) 0.1970(6) 0.045(2) Uani 1 1 d . U . . .
C38 C 0.7388(7) 0.4086(6) 0.1076(7) 0.065(3) Uani 1 1 d . U . . .
H38 H 0.790542 0.414413 0.065667 0.078 Uiso 1 1 calc R . . . .
C39 C 0.6507(8) 0.3938(7) 0.0805(7) 0.068(3) Uani 1 1 d . U . . .
C40 C 0.5783(7) 0.3858(6) 0.1421(7) 0.062(3) Uani 1 1 d . U . . .
H40 H 0.516828 0.375439 0.124981 0.075 Uiso 1 1 calc R . . . .
C41 C 0.5945(6) 0.3929(6) 0.2322(6) 0.056(2) Uani 1 1 d . U . . .
H41 H 0.542875 0.387824 0.274310 0.067 Uiso 1 1 calc R . . . .
C42 C 0.6353(7) 0.3824(7) -0.0140(7) 0.103(4) Uani 1 1 d . U . . .
H42A H 0.659134 0.434134 -0.063733 0.155 Uiso 1 1 calc GR . . . .
H42B H 0.562345 0.394809 -0.029833 0.155 Uiso 1 1 calc GR . . . .
H42C H 0.674412 0.310800 -0.009712 0.155 Uiso 1 1 calc GR . . . .
C43 C 0.2968(10) 0.3078(8) 1.0164(8) 0.090(4) Uani 1 1 d . . . . .
H43 H 0.236909 0.305976 1.047910 0.108 Uiso 1 1 calc R . . . .
C44 C 0.3860(8) 0.2916(8) 0.8834(8) 0.137(5) Uani 1 1 d . U . . .
H44A H 0.367259 0.351861 0.822755 0.205 Uiso 1 1 calc GR . . . .
H44B H 0.409421 0.225645 0.871084 0.205 Uiso 1 1 calc GR . . . .
H44C H 0.441120 0.297047 0.920507 0.205 Uiso 1 1 calc GR . . . .
C45 C 0.2140(8) 0.2731(8) 0.8955(8) 0.128(5) Uani 1 1 d . . . . .
H45A H 0.170050 0.251877 0.945301 0.192 Uiso 1 1 calc GR . . . .
H45B H 0.240335 0.216639 0.870284 0.192 Uiso 1 1 calc GR . . . .
H45C H 0.174128 0.337960 0.844021 0.192 Uiso 1 1 calc GR . . . .
C46 C -0.0585(7) 0.1216(8) 0.1100(7) 0.047(4) Uani 0.612(9) 1 d D U P A 4
B1 B 0.5394(8) 0.0282(7) 0.7541(8) 0.055(3) Uani 1 1 d . . . . .
H1 H 0.566372 -0.042618 0.806343 0.066 Uiso 1 1 calc R . . . .
F2A F -0.1284(16) 0.134(2) 0.0597(14) 0.141(10) Uani 0.388(9) 1 d D U P A 3
S1A S 0.0328(10) 0.1674(11) 0.1130(12) 0.131(4) Uani 0.388(9) 1 d D U P A 3
O2A O 0.0729(13) 0.1014(16) 0.0351(14) 0.124(8) Uani 0.388(9) 1 d D U P A 3
O3A O -0.0219(15) 0.2787(12) 0.0471(13) 0.079(7) Uani 0.388(9) 1 d D U P A 3
O4A O 0.104(2) 0.120(2) 0.187(2) 0.118(12) Uani 0.388(9) 1 d D U P A 3
C46A C -0.0769(11) 0.1339(11) 0.1393(12) 0.031(4) Uani 0.388(9) 1 d D U P A 3
F1A F -0.055(2) 0.0249(12) 0.1843(16) 0.097(9) Uani 0.388(9) 1 d D U P A 3
F3A F -0.138(2) 0.1846(19) 0.1937(19) 0.302(17) Uani 0.388(9) 1 d D U P A 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
Co1 N7 2.089(6) 2_666 ?
Co1 N9 2.106(6) . ?
Co1 N10 2.115(6) . ?
Co1 N11 2.149(6) . ?
Co1 N12 2.137(6) . ?
Co1 N13 2.114(7) . ?
Fe1 N1 1.999(6) . ?
Fe1 N3 1.997(6) . ?
Fe1 N5 1.989(6) . ?
Fe1 C16 1.914(8) . ?
Fe1 C17 1.929(8) . ?
Fe1 C18 1.925(7) . ?
S1 O2 1.691(18) . ?
S1 O3 1.477(12) . ?
S1 O4 1.332(12) . ?
S1 C46 1.679(8) . ?
F1 C46 1.379(2) . ?
F2 C46 1.380(2) . ?
F3 C46 1.378(2) . ?
O1 C43 1.215(11) . ?
O5 H5D 0.8600 . ?
O5 H5E 0.8601 . ?
N1 N2 1.389(7) . ?
N1 C2 1.346(8) . ?
N2 C4 1.367(9) . ?
N2 B1 1.520(10) . ?
N3 N4 1.380(7) . ?
N3 C7 1.345(9) . ?
N4 C9 1.347(9) . ?
N4 B1 1.527(10) . ?
N5 N6 1.383(7) . ?
N5 C12 1.351(9) . ?
N6 C14 1.346(9) . ?
N6 B1 1.500(12) . ?
N7 C16 1.154(8) . ?
N8 C17 1.149(8) . ?
N9 C18 1.144(8) . ?
N10 C19 1.348(9) . ?
N10 C23 1.341(8) . ?
N11 C25 1.355(9) . ?
N11 C29 1.321(9) . ?
N12 C31 1.343(8) . ?
N12 C35 1.343(9) . ?
N13 C37 1.336(9) . ?
N13 C41 1.347(8) . ?
N14 C43 1.300(12) . ?
N14 C44 1.407(11) . ?
N14 C45 1.437(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.508(9) . ?
C2 C3 1.378(10) . ?
C3 H3 0.9400 . ?
C3 C4 1.338(10) . ?
C4 C5 1.503(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C6 C7 1.501(9) . ?
C7 C8 1.387(10) . ?
C8 H8 0.9400 . ?
C8 C9 1.353(10) . ?
C9 C10 1.515(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 C12 1.489(9) . ?
C12 C13 1.387(9) . ?
C13 H13 0.9400 . ?
C13 C14 1.367(10) . ?
C14 C15 1.525(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C19 H19 0.9400 . ?
C19 C20 1.351(10) . ?
C20 H20 0.9400 . ?
C20 C21 1.359(10) . ?
C21 C22 1.387(11) . ?
C21 C24 1.513(11) . ?
C22 H22 0.9400 . ?
C22 C23 1.357(10) . ?
C23 C25 1.486(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C26 1.395(9) . ?
C26 H26 0.9400 . ?
C26 C27 1.370(11) . ?
C27 C28 1.385(11) . ?
C27 C30 1.511(9) . ?
C28 H28 0.9400 . ?
C28 C29 1.400(9) . ?
C29 H29 0.9400 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31 0.9400 . ?
C31 C32 1.372(10) . ?
C32 H32 0.9400 . ?
C32 C33 1.347(12) . ?
C33 C34 1.372(10) . ?
C33 C36 1.523(11) . ?
C34 H34 0.9400 . ?
C34 C35 1.394(10) . ?
C35 C37 1.494(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 C38 1.387(11) . ?
C38 H38 0.9400 . ?
C38 C39 1.360(10) . ?
C39 C40 1.344(12) . ?
C39 C42 1.497(12) . ?
C40 H40 0.9400 . ?
C40 C41 1.405(11) . ?
C41 H41 0.9400 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43 0.9400 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
B1 H1 0.9900 . ?
F2A C46A 1.380(2) . ?
S1A O2A 1.72(2) . ?
S1A O3A 1.489(14) . ?
S1A O4A 1.316(18) . ?
S1A C46A 1.694(9) . ?
C46A F1A 1.379(2) . ?
C46A F3A 1.378(2) . ?

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
N7 Co1 N9 90.7(2) 2_666 . ?
N7 Co1 N10 93.3(2) 2_666 . ?
N7 Co1 N11 169.3(3) 2_666 . ?
N7 Co1 N12 92.4(2) 2_666 . ?
N7 Co1 N13 96.2(2) 2_666 . ?
N9 Co1 N10 89.1(2) . . ?
N9 Co1 N11 88.6(2) . . ?
N9 Co1 N12 172.8(3) . . ?
N9 Co1 N13 96.4(3) . . ?
N10 Co1 N11 76.0(2) . . ?
N10 Co1 N12 97.2(2) . . ?
N12 Co1 N11 89.7(2) . . ?
N13 Co1 N10 168.9(3) . . ?
N13 Co1 N11 94.5(2) . . ?
N13 Co1 N12 76.7(3) . . ?
N3 Fe1 N1 89.0(3) . . ?
N5 Fe1 N1 88.6(2) . . ?
N5 Fe1 N3 91.3(3) . . ?
C16 Fe1 N1 91.8(3) . . ?
C16 Fe1 N3 89.6(3) . . ?
C16 Fe1 N5 179.0(3) . . ?
C16 Fe1 C17 84.1(3) . . ?
C16 Fe1 C18 91.1(3) . . ?
C17 Fe1 N1 93.6(3) . . ?
C17 Fe1 N3 173.3(3) . . ?
C17 Fe1 N5 95.0(3) . . ?
C18 Fe1 N1 177.1(3) . . ?
C18 Fe1 N3 91.7(3) . . ?
C18 Fe1 N5 88.6(3) . . ?
C18 Fe1 C17 86.0(3) . . ?
O3 S1 O2 97.9(11) . . ?
O3 S1 C46 104.5(9) . . ?
O4 S1 O2 122.8(10) . . ?
O4 S1 O3 130.1(10) . . ?
O4 S1 C46 101.2(8) . . ?
C46 S1 O2 92.8(8) . . ?
H5D O5 H5E 104.5 . . ?
N2 N1 Fe1 116.1(5) . . ?
C2 N1 Fe1 137.2(6) . . ?
C2 N1 N2 106.3(6) . . ?
N1 N2 B1 119.2(6) . . ?
C4 N2 N1 108.6(6) . . ?
C4 N2 B1 132.2(7) . . ?
N4 N3 Fe1 117.5(5) . . ?
C7 N3 Fe1 136.4(6) . . ?
C7 N3 N4 106.0(6) . . ?
N3 N4 B1 118.0(7) . . ?
C9 N4 N3 109.2(7) . . ?
C9 N4 B1 132.8(8) . . ?
N6 N5 Fe1 117.3(5) . . ?
C12 N5 Fe1 135.9(6) . . ?
C12 N5 N6 106.5(6) . . ?
N5 N6 B1 118.1(7) . . ?
C14 N6 N5 109.1(7) . . ?
C14 N6 B1 132.4(7) . . ?
C16 N7 Co1 164.7(6) . 2_666 ?
C18 N9 Co1 165.3(6) . . ?
C19 N10 Co1 126.1(5) . . ?
C23 N10 Co1 117.1(6) . . ?
C23 N10 C19 116.4(7) . . ?
C25 N11 Co1 115.1(5) . . ?
C29 N11 Co1 126.8(5) . . ?
C29 N11 C25 117.8(6) . . ?
C31 N12 Co1 126.1(6) . . ?
C35 N12 Co1 116.2(5) . . ?
C35 N12 C31 117.7(7) . . ?
C37 N13 Co1 116.2(5) . . ?
C37 N13 C41 117.1(8) . . ?
C41 N13 Co1 125.4(6) . . ?
C43 N14 C44 121.5(10) . . ?
C43 N14 C45 121.6(11) . . ?
C44 N14 C45 116.9(11) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 123.0(7) . . ?
N1 C2 C3 109.0(7) . . ?
C3 C2 C1 128.0(8) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 C2 108.4(8) . . ?
C4 C3 H3 125.8 . . ?
N2 C4 C5 121.2(8) . . ?
C3 C4 N2 107.6(7) . . ?
C3 C4 C5 131.1(9) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N3 C7 C6 123.5(7) . . ?
N3 C7 C8 109.7(7) . . ?
C8 C7 C6 126.7(8) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 C7 106.4(8) . . ?
C9 C8 H8 126.8 . . ?
N4 C9 C8 108.7(8) . . ?
N4 C9 C10 120.9(8) . . ?
C8 C9 C10 130.4(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N5 C12 C11 124.6(7) . . ?
N5 C12 C13 109.3(7) . . ?
C13 C12 C11 126.1(8) . . ?
C12 C13 H13 126.7 . . ?
C14 C13 C12 106.5(8) . . ?
C14 C13 H13 126.7 . . ?
N6 C14 C13 108.5(7) . . ?
N6 C14 C15 120.6(8) . . ?
C13 C14 C15 130.9(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 Fe1 178.8(7) . . ?
N8 C17 Fe1 173.6(7) . . ?
N9 C18 Fe1 174.5(6) . . ?
N10 C19 H19 118.1 . . ?
N10 C19 C20 123.8(8) . . ?
C20 C19 H19 118.1 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(9) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 118.4(9) . . ?
C20 C21 C24 120.9(9) . . ?
C22 C21 C24 120.8(9) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(8) . . ?
C23 C22 H22 120.3 . . ?
N10 C23 C22 122.8(8) . . ?
N10 C23 C25 114.9(7) . . ?
C22 C23 C25 122.2(8) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N11 C25 C23 115.0(7) . . ?
N11 C25 C26 120.4(8) . . ?
C26 C25 C23 124.4(8) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(9) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C28 118.1(7) . . ?
C26 C27 C30 121.3(9) . . ?
C28 C27 C30 120.6(9) . . ?
C27 C28 H28 121.2 . . ?
C27 C28 C29 117.7(8) . . ?
C29 C28 H28 121.2 . . ?
N11 C29 C28 124.5(8) . . ?
N11 C29 H29 117.7 . . ?
C28 C29 H29 117.7 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N12 C31 H31 118.3 . . ?
N12 C31 C32 123.4(9) . . ?
C32 C31 H31 118.3 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(9) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 117.2(9) . . ?
C32 C33 C36 123.0(9) . . ?
C34 C33 C36 119.8(10) . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.8(9) . . ?
C35 C34 H34 119.1 . . ?
N12 C35 C34 119.8(8) . . ?
N12 C35 C37 114.5(8) . . ?
C34 C35 C37 125.7(9) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N13 C37 C35 115.9(8) . . ?
N13 C37 C38 122.6(8) . . ?
C38 C37 C35 121.4(9) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(9) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C42 121.4(10) . . ?
C40 C39 C38 118.5(10) . . ?
C40 C39 C42 120.1(10) . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.1(9) . . ?
C41 C40 H40 120.0 . . ?
N13 C41 C40 121.7(9) . . ?
N13 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C43 N14 125.8(13) . . ?
O1 C43 H43 117.1 . . ?
N14 C43 H43 117.1 . . ?
N14 C44 H44A 109.5 . . ?
N14 C44 H44B 109.5 . . ?
N14 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N14 C45 H45A 109.5 . . ?
N14 C45 H45B 109.5 . . ?
N14 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F1 C46 S1 114.8(11) . . ?
F1 C46 F2 98.8(13) . . ?
F2 C46 S1 116.4(7) . . ?
F3 C46 S1 112.1(10) . . ?
F3 C46 F1 108.3(12) . . ?
F3 C46 F2 105.3(6) . . ?
N2 B1 N4 108.8(7) . . ?
N2 B1 H1 110.2 . . ?
N4 B1 H1 110.2 . . ?
N6 B1 N2 108.7(7) . . ?
N6 B1 N4 108.7(7) . . ?
N6 B1 H1 110.2 . . ?
O3A S1A O2A 103.0(14) . . ?
O3A S1A C46A 94.7(11) . . ?
O4A S1A O2A 105.6(16) . . ?
O4A S1A O3A 137.1(19) . . ?
O4A S1A C46A 111.7(17) . . ?
C46A S1A O2A 98.4(12) . . ?
F2A C46A S1A 111.9(13) . . ?
F1A C46A F2A 91.9(15) . . ?
F1A C46A S1A 111.3(13) . . ?
F3A C46A F2A 115.7(18) . . ?
F3A C46A S1A 114.5(17) . . ?
F3A C46A F1A 109.2(17) . . ?

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
_geom_hbond_publ_flag
O5 H5D N8 0.86 2.14 3.001(19) 179.2 2_666 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N10 C19 C20 176.1(6) . . . . ?
Co1 N10 C23 C22 -174.7(7) . . . . ?
Co1 N10 C23 C25 8.6(9) . . . . ?
Co1 N11 C25 C23 -11.8(8) . . . . ?
Co1 N11 C25 C26 171.3(5) . . . . ?
Co1 N11 C29 C28 -172.3(5) . . . . ?
Co1 N12 C31 C32 177.6(6) . . . . ?
Co1 N12 C35 C34 179.6(5) . . . . ?
Co1 N12 C35 C37 -1.1(8) . . . . ?
Co1 N13 C37 C35 -9.0(8) . . . . ?
Co1 N13 C37 C38 166.4(6) . . . . ?
Co1 N13 C41 C40 -165.0(6) . . . . ?
Fe1 N1 N2 C4 -173.3(6) . . . . ?
Fe1 N1 N2 B1 6.4(9) . . . . ?
Fe1 N1 C2 C1 -9.3(14) . . . . ?
Fe1 N1 C2 C3 170.9(7) . . . . ?
Fe1 N3 N4 C9 -180.0(6) . . . . ?
Fe1 N3 N4 B1 2.4(9) . . . . ?
Fe1 N3 C7 C6 3.1(13) . . . . ?
Fe1 N3 C7 C8 179.7(6) . . . . ?
Fe1 N5 N6 C14 -175.0(4) . . . . ?
Fe1 N5 N6 B1 10.4(8) . . . . ?
Fe1 N5 C12 C11 -6.5(11) . . . . ?
Fe1 N5 C12 C13 174.5(5) . . . . ?
O2 S1 C46 F1 72.6(14) . . . . ?
O2 S1 C46 F2 -42.1(11) . . . . ?
O2 S1 C46 F3 -163.3(11) . . . . ?
O3 S1 C46 F1 171.5(14) . . . . ?
O3 S1 C46 F2 56.8(12) . . . . ?
O3 S1 C46 F3 -64.4(13) . . . . ?
O4 S1 C46 F1 -51.6(13) . . . . ?
O4 S1 C46 F2 -166.3(9) . . . . ?
O4 S1 C46 F3 72.4(10) . . . . ?
N1 N2 C4 C3 0.2(11) . . . . ?
N1 N2 C4 C5 177.6(8) . . . . ?
N1 N2 B1 N4 55.1(10) . . . . ?
N1 N2 B1 N6 -63.1(9) . . . . ?
N1 C2 C3 C4 0.8(11) . . . . ?
N2 N1 C2 C1 179.2(8) . . . . ?
N2 N1 C2 C3 -0.7(10) . . . . ?
N3 N4 C9 C8 0.0(10) . . . . ?
N3 N4 C9 C10 179.9(8) . . . . ?
N3 N4 B1 N2 -60.3(10) . . . . ?
N3 N4 B1 N6 57.8(9) . . . . ?
N3 C7 C8 C9 1.6(10) . . . . ?
N4 N3 C7 C6 -178.1(7) . . . . ?
N4 N3 C7 C8 -1.6(9) . . . . ?
N5 N6 C14 C13 -0.8(8) . . . . ?
N5 N6 C14 C15 178.6(6) . . . . ?
N5 N6 B1 N2 52.4(9) . . . . ?
N5 N6 B1 N4 -65.8(8) . . . . ?
N5 C12 C13 C14 -1.3(8) . . . . ?
N6 N5 C12 C11 179.9(6) . . . . ?
N6 N5 C12 C13 0.8(7) . . . . ?
N10 C19 C20 C21 -3.2(14) . . . . ?
N10 C23 C25 N11 2.4(10) . . . . ?
N10 C23 C25 C26 179.1(7) . . . . ?
N11 C25 C26 C27 1.5(11) . . . . ?
N12 C31 C32 C33 2.6(13) . . . . ?
N12 C35 C37 N13 6.7(9) . . . . ?
N12 C35 C37 C38 -168.7(7) . . . . ?
N13 C37 C38 C39 0.5(12) . . . . ?
C1 C2 C3 C4 -179.0(9) . . . . ?
C2 N1 N2 C4 0.3(9) . . . . ?
C2 N1 N2 B1 -179.9(7) . . . . ?
C2 C3 C4 N2 -0.6(12) . . . . ?
C2 C3 C4 C5 -177.7(10) . . . . ?
C4 N2 B1 N4 -125.2(10) . . . . ?
C4 N2 B1 N6 116.6(10) . . . . ?
C6 C7 C8 C9 177.9(8) . . . . ?
C7 N3 N4 C9 1.0(9) . . . . ?
C7 N3 N4 B1 -176.6(7) . . . . ?
C7 C8 C9 N4 -0.9(11) . . . . ?
C7 C8 C9 C10 179.1(9) . . . . ?
C9 N4 B1 N2 122.7(10) . . . . ?
C9 N4 B1 N6 -119.1(10) . . . . ?
C11 C12 C13 C14 179.7(6) . . . . ?
C12 N5 N6 C14 0.0(7) . . . . ?
C12 N5 N6 B1 -174.6(6) . . . . ?
C12 C13 C14 N6 1.3(8) . . . . ?
C12 C13 C14 C15 -178.0(7) . . . . ?
C14 N6 B1 N2 -120.6(8) . . . . ?
C14 N6 B1 N4 121.2(8) . . . . ?
C19 N10 C23 C22 -1.2(12) . . . . ?
C19 N10 C23 C25 -177.9(7) . . . . ?
C19 C20 C21 C22 1.0(14) . . . . ?
C19 C20 C21 C24 -179.5(9) . . . . ?
C20 C21 C22 C23 0.9(15) . . . . ?
C21 C22 C23 N10 -0.8(14) . . . . ?
C21 C22 C23 C25 175.6(8) . . . . ?
C22 C23 C25 N11 -174.4(8) . . . . ?
C22 C23 C25 C26 2.3(13) . . . . ?
C23 N10 C19 C20 3.3(12) . . . . ?
C23 C25 C26 C27 -175.1(7) . . . . ?
C24 C21 C22 C23 -178.6(9) . . . . ?
C25 N11 C29 C28 1.2(11) . . . . ?
C25 C26 C27 C28 1.9(12) . . . . ?
C25 C26 C27 C30 -179.4(6) . . . . ?
C26 C27 C28 C29 -3.6(11) . . . . ?
C27 C28 C29 N11 2.1(11) . . . . ?
C29 N11 C25 C23 173.9(6) . . . . ?
C29 N11 C25 C26 -3.0(10) . . . . ?
C30 C27 C28 C29 177.7(6) . . . . ?
C31 N12 C35 C34 -3.0(11) . . . . ?
C31 N12 C35 C37 176.2(6) . . . . ?
C31 C32 C33 C34 -2.8(13) . . . . ?
C31 C32 C33 C36 179.3(8) . . . . ?
C32 C33 C34 C35 0.3(13) . . . . ?
C33 C34 C35 N12 2.7(12) . . . . ?
C33 C34 C35 C37 -176.4(7) . . . . ?
C34 C35 C37 N13 -174.2(7) . . . . ?
C34 C35 C37 C38 10.4(12) . . . . ?
C35 N12 C31 C32 0.4(11) . . . . ?
C35 C37 C38 C39 175.6(7) . . . . ?
C36 C33 C34 C35 178.2(8) . . . . ?
C37 N13 C41 C40 1.0(11) . . . . ?
C37 C38 C39 C40 0.0(13) . . . . ?
C37 C38 C39 C42 -177.8(8) . . . . ?
C38 C39 C40 C41 0.1(13) . . . . ?
C39 C40 C41 N13 -0.6(12) . . . . ?
C41 N13 C37 C35 -176.3(6) . . . . ?
C41 N13 C37 C38 -1.0(11) . . . . ?
C42 C39 C40 C41 177.8(8) . . . . ?
C44 N14 C43 O1 1.0(18) . . . . ?
C45 N14 C43 O1 -179.9(10) . . . . ?
B1 N2 C4 C3 -179.5(9) . . . . ?
B1 N2 C4 C5 -2.0(15) . . . . ?
B1 N4 C9 C8 177.1(9) . . . . ?
B1 N4 C9 C10 -2.9(15) . . . . ?
B1 N6 C14 C13 172.7(7) . . . . ?
B1 N6 C14 C15 -7.9(12) . . . . ?
O2A S1A C46A F2A -38.7(17) . . . . ?
O2A S1A C46A F1A 62.6(17) . . . . ?
O2A S1A C46A F3A -172.9(17) . . . . ?
O3A S1A C46A F2A 65.2(18) . . . . ?
O3A S1A C46A F1A 166.5(16) . . . . ?
O3A S1A C46A F3A -69.0(19) . . . . ?
O4A S1A C46A F2A -149(2) . . . . ?
O4A S1A C46A F1A -48(2) . . . . ?
O4A S1A C46A F3A 76(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.054
_oxdiff_exptl_absorpt_empirical_full_min 0.941
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_mebipy80Klight
_database_code_depnum_ccdc_archive 'CCDC 2182864'
loop_
_audit_author_name
_audit_author_address
'Loic Toupet and Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2022-06-29 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;

_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C42 H46 B Co Fe N13, C F3 O3 S, C3 H7 N O, 0.5(H2 O)'
_chemical_formula_sum            'C46 H54 B Co F3 Fe N14 O4.50 S'
_chemical_formula_weight         1089.68
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         C46H53BCoF3FeN14O4.4S
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.3992(11)
_cell_length_b                   13.9160(9)
_cell_length_c                   14.8696(12)
_cell_angle_alpha                69.246(7)
_cell_angle_beta                 89.144(7)
_cell_angle_gamma                72.923(7)
_cell_volume                     2466.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1937
_cell_measurement_temperature    80.0
_cell_measurement_theta_max      22.0810
_cell_measurement_theta_min      3.0760
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1130
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-16 -12 -11 0.0585
15 -1 8 0.0416
16 11 11 0.0616
3 -17 -2 0.1004
18 0 -2 0.0272
-18 0 2 0.0002
1 -15 -17 0.0815
-4 0 19 0.0332
4 0 -19 0.0332
-11 1 -14 0.0087

_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.027
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-15.8062 -11.9834 -10.8487 -0.0093 -0.0146 0.9999
15.1322 -0.6699 8.3896 -0.5754 0.2718 -0.7714
15.8942 11.0181 11.1518 -0.0544 0.0233 -0.9982
3.2194 -16.6792 -1.5158 -0.8983 0.4276 0.1011
18.1720 0.4318 -2.1745 -0.2062 0.6988 -0.6849
-18.1720 -0.4318 2.1745 0.2062 -0.6988 0.6849
0.5691 -15.3489 -17.2741 -0.2444 0.8181 0.5206
-4.1855 0.0688 19.4507 -0.5906 -0.7703 -0.2404
4.1855 -0.0688 -19.4507 0.5906 0.7703 0.2404
-10.5794 1.0921 -13.9313 0.7113 0.0583 0.7005

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1235
_diffrn_reflns_av_unetI/netI     0.2378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19356
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.798
_diffrn_ambient_temperature      80.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -32.00   1.00   60.00    --  -21.92 179.00-180.00   72
  2  ω    -48.00  51.00   1.00   60.00    --  -21.92  38.00-150.00   99
  3  ω    -24.00  16.00   1.00   60.00    --  -21.92 -88.00 164.00   40
  4  ω    -87.00   9.00   1.00   60.00    --  -21.92 -38.00  30.00   96
  5  ω    -83.00  11.00   1.00   60.00    --  -21.92 -77.00 -30.00   94
  6  ω     78.00 103.00   1.00   60.00    --   23.80 179.00-180.00   25
  7  ω   -104.00 -32.00   1.00   60.00    --  -21.92 179.00-180.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0167132000
_diffrn_orient_matrix_UB_12      0.0537339000
_diffrn_orient_matrix_UB_13      -0.0341503000
_diffrn_orient_matrix_UB_21      0.0350039000
_diffrn_orient_matrix_UB_22      -0.0159723000
_diffrn_orient_matrix_UB_23      -0.0320152000
_diffrn_orient_matrix_UB_31      -0.0399109000
_diffrn_orient_matrix_UB_32      -0.0118673000
_diffrn_orient_matrix_UB_33      -0.0209057000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3953
_reflns_number_total             8673
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       
'CrysAlisPro 1.171.33.5 (Oxford Diffraction Ltd., 2008)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         8673
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1961
_refine_ls_R_factor_gt           0.0843
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1785
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Others
 Fixed Sof: O5(0.5) H5D(0.5) H5E(0.5)
4.a Riding coordinates:
 O5(H5D,H5E)
4.b Ternary CH refined with riding coordinates:
 B1(H1)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C19(H19), C20(H20), C22(H22), C26(H26), C28(H28),
 C29(H29), C31(H31), C32(H32), C34(H34), C38(H38), C40(H40), C41(H41), C43(H43)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C30(H30A,H30B,
 H30C), C36(H36A,H36B,H36C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.73338(7) 0.38276(8) 0.39550(8) 0.0242(3) Uani 1 1 d . . . . .
Fe1 Fe 0.45647(8) 0.24504(9) 0.59410(9) 0.0237(3) Uani 1 1 d . . . . .
S1 S 0.02220(17) 0.18338(18) 0.15206(19) 0.0386(7) Uani 1 1 d . . . . .
F1 F -0.0714(4) 0.0389(4) 0.1758(4) 0.0659(19) Uani 1 1 d . . . . .
F2 F 0.0028(5) 0.0769(4) 0.0451(4) 0.0638(17) Uani 1 1 d . . . . .
F3 F -0.1424(4) 0.1864(5) 0.0573(5) 0.080(2) Uani 1 1 d . . . . .
O1 O 0.3702(5) 0.3214(5) 1.0575(5) 0.050(2) Uani 1 1 d . . . . .
O2 O 0.1198(4) 0.0989(4) 0.1889(5) 0.051(2) Uani 1 1 d . . . . .
O3 O 0.0278(5) 0.2734(5) 0.0677(5) 0.067(2) Uani 1 1 d . U . . .
O4 O -0.0418(4) 0.2105(4) 0.2230(5) 0.0460(18) Uani 1 1 d . . . . .
O5 O 0.6515(13) 0.5759(14) 0.7876(12) 0.118(7) Uani 0.5 1 d . . P . .
H5D H 0.674787 0.608793 0.733765 0.177 Uiso 0.5 1 d R . P . .
H5E H 0.685547 0.584253 0.834145 0.177 Uiso 0.5 1 d R . P . .
N1 N 0.3712(4) 0.1618(5) 0.6812(5) 0.0220(16) Uani 1 1 d . . . . .
N2 N 0.4258(4) 0.0629(5) 0.7483(5) 0.0278(18) Uani 1 1 d . . . . .
N3 N 0.5525(4) 0.2148(5) 0.7083(5) 0.0266(18) Uani 1 1 d . . . . .
N4 N 0.5832(5) 0.1100(5) 0.7777(5) 0.0284(18) Uani 1 1 d . . . . .
N5 N 0.5401(4) 0.1101(5) 0.5791(5) 0.0241(17) Uani 1 1 d . . . . .
N6 N 0.5806(5) 0.0190(5) 0.6611(5) 0.0271(18) Uani 1 1 d . . . . .
N7 N 0.3252(4) 0.4560(5) 0.6158(5) 0.0252(17) Uani 1 1 d . . . . .
N8 N 0.2962(5) 0.3351(5) 0.4154(5) 0.0327(19) Uani 1 1 d . . . . .
N9 N 0.5981(4) 0.3539(5) 0.4577(5) 0.0268(18) Uani 1 1 d . . . . .
N10 N 0.8065(4) 0.3325(5) 0.5370(5) 0.0261(18) Uani 1 1 d . . . . .
N11 N 0.8034(4) 0.2111(5) 0.4349(5) 0.0231(17) Uani 1 1 d . . . . .
N12 N 0.8628(5) 0.4117(5) 0.3201(5) 0.0281(18) Uani 1 1 d . . . . .
N13 N 0.6831(5) 0.4099(5) 0.2532(5) 0.0306(19) Uani 1 1 d . . . . .
N14 N 0.2999(5) 0.2880(5) 0.9379(6) 0.037(2) Uani 1 1 d . . . . .
C1 C 0.1813(5) 0.2726(6) 0.6291(6) 0.033(2) Uani 1 1 d . . . . .
H1A H 0.195357 0.337124 0.630976 0.049 Uiso 1 1 calc GR . . . .
H1B H 0.114303 0.268934 0.655021 0.049 Uiso 1 1 calc GR . . . .
H1C H 0.177857 0.276235 0.562092 0.049 Uiso 1 1 calc GR . . . .
C2 C 0.2679(5) 0.1735(6) 0.6890(6) 0.024(2) Uani 1 1 d . . . . .
C3 C 0.2583(6) 0.0798(6) 0.7586(6) 0.029(2) Uani 1 1 d . . . . .
H3 H 0.194502 0.065693 0.777769 0.035 Uiso 1 1 calc R . . . .
C4 C 0.3566(6) 0.0120(6) 0.7943(6) 0.031(2) Uani 1 1 d . . . . .
C5 C 0.3934(6) -0.1008(6) 0.8710(6) 0.040(3) Uani 1 1 d . . . . .
H5A H 0.442190 -0.149626 0.844764 0.060 Uiso 1 1 calc GR . . . .
H5B H 0.332770 -0.126430 0.890368 0.060 Uiso 1 1 calc GR . . . .
H5C H 0.428942 -0.099216 0.927316 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.5813(6) 0.3901(5) 0.6928(6) 0.028(2) Uani 1 1 d . . . . .
H6A H 0.588249 0.405549 0.623752 0.043 Uiso 1 1 calc GR . . . .
H6B H 0.634084 0.410903 0.720032 0.043 Uiso 1 1 calc GR . . . .
H6C H 0.511027 0.431267 0.701123 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.5975(5) 0.2714(6) 0.7440(6) 0.027(2) Uani 1 1 d . . . . .
C8 C 0.6573(6) 0.2053(6) 0.8315(6) 0.029(2) Uani 1 1 d . . . . .
H8 H 0.697474 0.225238 0.869958 0.035 Uiso 1 1 calc R . . . .
C9 C 0.6460(6) 0.1044(6) 0.8508(6) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.6952(6) -0.0004(6) 0.9331(6) 0.037(2) Uani 1 1 d . . . . .
H10A H 0.640161 -0.029717 0.964544 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.735348 0.012193 0.980058 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.742210 -0.051961 0.908468 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.5527(5) 0.1545(6) 0.3987(6) 0.028(2) Uani 1 1 d . . . . .
H11A H 0.480387 0.202752 0.387174 0.042 Uiso 1 1 calc GR . . . .
H11B H 0.561596 0.111146 0.357977 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.601197 0.197555 0.382891 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.5757(5) 0.0808(6) 0.5036(6) 0.026(2) Uani 1 1 d . . . . .
C13 C 0.6374(5) -0.0266(6) 0.5369(7) 0.026(2) Uani 1 1 d . . . . .
H13 H 0.671373 -0.066809 0.499009 0.031 Uiso 1 1 calc R . . . .
C14 C 0.6392(5) -0.0633(6) 0.6366(7) 0.028(2) Uani 1 1 d . . . . .
C15 C 0.6946(6) -0.1714(6) 0.7121(6) 0.032(2) Uani 1 1 d . . . . .
H15A H 0.751868 -0.165426 0.747889 0.048 Uiso 1 1 calc GR . . . .
H15B H 0.723227 -0.223630 0.680906 0.048 Uiso 1 1 calc GR . . . .
H15C H 0.644859 -0.195725 0.756757 0.048 Uiso 1 1 calc GR . . . .
C16 C 0.3736(5) 0.3768(6) 0.6078(6) 0.0212(19) Uani 1 1 d . . . . .
C17 C 0.3598(6) 0.2959(6) 0.4809(6) 0.025(2) Uani 1 1 d . U . . .
C18 C 0.5426(5) 0.3180(6) 0.5078(6) 0.0210(19) Uani 1 1 d . . . . .
C19 C 0.8132(5) 0.3954(6) 0.5846(7) 0.028(2) Uani 1 1 d . . . . .
H19 H 0.787267 0.471337 0.551073 0.033 Uiso 1 1 calc R . . . .
C20 C 0.8548(6) 0.3585(7) 0.6784(7) 0.034(2) Uani 1 1 d . . . . .
H20 H 0.860262 0.407504 0.707747 0.041 Uiso 1 1 calc R . . . .
C21 C 0.8890(6) 0.2478(7) 0.7298(6) 0.031(2) Uani 1 1 d . . . . .
C22 C 0.8792(6) 0.1800(6) 0.6834(7) 0.033(2) Uani 1 1 d . . . . .
H22 H 0.898251 0.104177 0.717627 0.039 Uiso 1 1 calc R . . . .
C23 C 0.8412(5) 0.2239(6) 0.5865(6) 0.025(2) Uani 1 1 d . . . . .
C24 C 0.9354(7) 0.2050(7) 0.8316(7) 0.044(3) Uani 1 1 d . . . . .
H24A H 0.928971 0.132744 0.864824 0.066 Uiso 1 1 calc GR . . . .
H24B H 0.898108 0.253163 0.864183 0.066 Uiso 1 1 calc GR . . . .
H24C H 1.009655 0.200880 0.832852 0.066 Uiso 1 1 calc GR . . . .
C25 C 0.8369(5) 0.1562(6) 0.5297(6) 0.023(2) Uani 1 1 d . . . . .
C26 C 0.8724(5) 0.0427(6) 0.5684(6) 0.027(2) Uani 1 1 d . . . . .
H26 H 0.893568 0.005004 0.635508 0.033 Uiso 1 1 calc R . . . .
C27 C 0.8760(5) -0.0136(6) 0.5068(7) 0.027(2) Uani 1 1 d . . . . .
C28 C 0.8442(5) 0.0442(6) 0.4105(6) 0.026(2) Uani 1 1 d . . . . .
H28 H 0.846782 0.007660 0.366859 0.031 Uiso 1 1 calc R . . . .
C29 C 0.8086(5) 0.1553(6) 0.3771(6) 0.024(2) Uani 1 1 d . . . . .
H29 H 0.786787 0.193956 0.310201 0.029 Uiso 1 1 calc R . . . .
C30 C 0.9131(6) -0.1363(6) 0.5497(7) 0.035(2) Uani 1 1 d . . . . .
H30A H 0.853819 -0.162493 0.573518 0.053 Uiso 1 1 calc GR . . . .
H30B H 0.967523 -0.161104 0.603292 0.053 Uiso 1 1 calc GR . . . .
H30C H 0.942022 -0.164471 0.499849 0.053 Uiso 1 1 calc GR . . . .
C31 C 0.9539(6) 0.4101(6) 0.3594(7) 0.033(2) Uani 1 1 d . . . . .
H31 H 0.962304 0.393906 0.427053 0.039 Uiso 1 1 calc R . . . .
C32 C 1.0347(6) 0.4307(6) 0.3062(7) 0.035(2) Uani 1 1 d . U . . .
H32 H 1.097425 0.428654 0.336806 0.041 Uiso 1 1 calc R . . . .
C33 C 1.0245(6) 0.4548(7) 0.2067(7) 0.042(3) Uani 1 1 d . U . . .
C34 C 0.9334(6) 0.4551(6) 0.1682(7) 0.039(2) Uani 1 1 d . U . . .
H34 H 0.923478 0.472325 0.100479 0.047 Uiso 1 1 calc R . . . .
C35 C 0.8540(6) 0.4311(6) 0.2245(7) 0.031(2) Uani 1 1 d . . . . .
C36 C 1.1116(7) 0.4795(7) 0.1459(8) 0.058(3) Uani 1 1 d . U . . .
H36A H 1.131037 0.431230 0.109667 0.087 Uiso 1 1 calc GR . . . .
H36B H 1.172632 0.468691 0.188039 0.087 Uiso 1 1 calc GR . . . .
H36C H 1.087507 0.554689 0.100693 0.087 Uiso 1 1 calc GR . . . .
C37 C 0.7578(6) 0.4198(6) 0.1884(7) 0.028(2) Uani 1 1 d . . . . .
C38 C 0.7431(7) 0.4160(6) 0.0988(7) 0.040(2) Uani 1 1 d . . . . .
H38 H 0.795165 0.425257 0.055300 0.048 Uiso 1 1 calc R . . . .
C39 C 0.6535(7) 0.3988(7) 0.0705(7) 0.046(3) Uani 1 1 d . U . . .
C40 C 0.5803(6) 0.3877(6) 0.1345(7) 0.035(2) Uani 1 1 d . U . . .
H40 H 0.518466 0.374575 0.118615 0.042 Uiso 1 1 calc R . . . .
C41 C 0.5965(6) 0.3958(6) 0.2234(7) 0.032(2) Uani 1 1 d . . . . .
H41 H 0.542765 0.390949 0.265668 0.038 Uiso 1 1 calc R . . . .
C42 C 0.6418(8) 0.3884(8) -0.0241(8) 0.068(3) Uani 1 1 d . U . . .
H42A H 0.696360 0.324252 -0.025403 0.102 Uiso 1 1 calc GR . . . .
H42B H 0.648684 0.452758 -0.075747 0.102 Uiso 1 1 calc GR . . . .
H42C H 0.572517 0.381180 -0.033727 0.102 Uiso 1 1 calc GR . . . .
C43 C 0.3014(7) 0.3013(6) 1.0209(7) 0.038(3) Uani 1 1 d . . . . .
H43 H 0.242660 0.294739 1.056397 0.046 Uiso 1 1 calc R . . . .
C44 C 0.3879(6) 0.2932(7) 0.8818(7) 0.055(3) Uani 1 1 d . . . . .
H44A H 0.441209 0.306561 0.916071 0.083 Uiso 1 1 calc GR . . . .
H44B H 0.364535 0.351980 0.818830 0.083 Uiso 1 1 calc GR . . . .
H44C H 0.417859 0.224568 0.872442 0.083 Uiso 1 1 calc GR . . . .
C45 C 0.2150(6) 0.2656(7) 0.9000(7) 0.041(3) Uani 1 1 d . . . . .
H45A H 0.163016 0.257994 0.946979 0.062 Uiso 1 1 calc GR . . . .
H45B H 0.242033 0.198394 0.887678 0.062 Uiso 1 1 calc GR . . . .
H45C H 0.181968 0.325171 0.839499 0.062 Uiso 1 1 calc GR . . . .
C46 C -0.0512(7) 0.1233(7) 0.1069(7) 0.044(3) Uani 1 1 d . . . . .
B1 B 0.5462(7) 0.0248(7) 0.7576(7) 0.028(3) Uani 1 1 d . . . . .
H1 H 0.574647 -0.047300 0.810844 0.034 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N7 2.094(7) 2_666 ?
Co1 N9 2.101(6) . ?
Co1 N10 2.120(7) . ?
Co1 N11 2.154(6) . ?
Co1 N12 2.112(6) . ?
Co1 N13 2.098(7) . ?
Fe1 N1 1.999(6) . ?
Fe1 N3 1.989(7) . ?
Fe1 N5 1.971(7) . ?
Fe1 C16 1.923(8) . ?
Fe1 C17 1.922(8) . ?
Fe1 C18 1.931(8) . ?
S1 O2 1.434(5) . ?
S1 O3 1.445(6) . ?
S1 O4 1.434(7) . ?
S1 C46 1.737(10) . ?
F1 C46 1.353(9) . ?
F2 C46 1.381(12) . ?
F3 C46 1.321(9) . ?
O1 C43 1.224(9) . ?
O5 H5D 0.8744 . ?
O5 H5E 0.8930 . ?
N1 N2 1.372(7) . ?
N1 C2 1.353(8) . ?
N2 C4 1.360(9) . ?
N2 B1 1.535(10) . ?
N3 N4 1.398(8) . ?
N3 C7 1.360(9) . ?
N4 C9 1.349(10) . ?
N4 B1 1.531(11) . ?
N5 N6 1.381(8) . ?
N5 C12 1.360(11) . ?
N6 C14 1.349(10) . ?
N6 B1 1.523(12) . ?
N7 C16 1.149(9) . ?
N8 C17 1.161(9) . ?
N9 C18 1.139(9) . ?
N10 C19 1.327(10) . ?
N10 C23 1.360(9) . ?
N11 C25 1.351(9) . ?
N11 C29 1.336(10) . ?
N12 C31 1.352(9) . ?
N12 C35 1.350(11) . ?
N13 C37 1.382(10) . ?
N13 C41 1.338(9) . ?
N14 C43 1.313(12) . ?
N14 C44 1.438(10) . ?
N14 C45 1.435(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.504(9) . ?
C2 C3 1.388(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.358(10) . ?
C4 C5 1.517(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.503(9) . ?
C7 C8 1.390(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(10) . ?
C9 C10 1.501(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.508(10) . ?
C12 C13 1.388(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(12) . ?
C14 C15 1.499(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.367(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(10) . ?
C21 C22 1.386(12) . ?
C21 C24 1.484(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(11) . ?
C23 C25 1.484(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.404(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(12) . ?
C27 C28 1.372(11) . ?
C27 C30 1.519(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(10) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.370(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(13) . ?
C33 C34 1.354(11) . ?
C33 C36 1.510(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(11) . ?
C35 C37 1.474(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.371(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(11) . ?
C39 C40 1.359(12) . ?
C39 C42 1.480(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(12) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
B1 H1 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Co1 N9 89.8(2) 2_666 . ?
N7 Co1 N10 92.5(3) 2_666 . ?
N7 Co1 N11 169.1(3) 2_666 . ?
N7 Co1 N12 91.6(2) 2_666 . ?
N7 Co1 N13 96.3(2) 2_666 . ?
N9 Co1 N10 88.3(2) . . ?
N9 Co1 N11 88.8(2) . . ?
N9 Co1 N12 174.2(3) . . ?
N10 Co1 N11 76.6(3) . . ?
N12 Co1 N10 97.2(3) . . ?
N12 Co1 N11 90.8(2) . . ?
N13 Co1 N9 97.0(3) . . ?
N13 Co1 N10 169.8(3) . . ?
N13 Co1 N11 94.6(3) . . ?
N13 Co1 N12 77.3(3) . . ?
N3 Fe1 N1 89.6(3) . . ?
N5 Fe1 N1 88.4(3) . . ?
N5 Fe1 N3 91.0(3) . . ?
C16 Fe1 N1 91.4(3) . . ?
C16 Fe1 N3 89.6(3) . . ?
C16 Fe1 N5 179.3(3) . . ?
C16 Fe1 C18 91.9(3) . . ?
C17 Fe1 N1 94.4(3) . . ?
C17 Fe1 N3 171.7(3) . . ?
C17 Fe1 N5 96.3(3) . . ?
C17 Fe1 C16 83.0(3) . . ?
C17 Fe1 C18 85.3(3) . . ?
C18 Fe1 N1 176.5(3) . . ?
C18 Fe1 N3 91.1(3) . . ?
C18 Fe1 N5 88.2(3) . . ?
O2 S1 O3 114.7(4) . . ?
O2 S1 O4 115.9(4) . . ?
O2 S1 C46 102.9(4) . . ?
O3 S1 C46 103.1(4) . . ?
O4 S1 O3 115.9(4) . . ?
O4 S1 C46 101.4(4) . . ?
H5D O5 H5E 105.6 . . ?
N2 N1 Fe1 116.4(4) . . ?
C2 N1 Fe1 136.4(5) . . ?
C2 N1 N2 107.0(5) . . ?
N1 N2 B1 120.0(6) . . ?
C4 N2 N1 109.1(6) . . ?
C4 N2 B1 130.8(6) . . ?
N4 N3 Fe1 117.7(5) . . ?
C7 N3 Fe1 137.3(5) . . ?
C7 N3 N4 104.9(6) . . ?
N3 N4 B1 117.7(6) . . ?
C9 N4 N3 109.9(6) . . ?
C9 N4 B1 132.3(7) . . ?
N6 N5 Fe1 118.7(6) . . ?
C12 N5 Fe1 135.5(5) . . ?
C12 N5 N6 105.6(6) . . ?
N5 N6 B1 117.6(7) . . ?
C14 N6 N5 110.1(8) . . ?
C14 N6 B1 132.1(7) . . ?
C16 N7 Co1 163.8(6) . 2_666 ?
C18 N9 Co1 163.3(6) . . ?
C19 N10 Co1 126.8(5) . . ?
C19 N10 C23 117.2(8) . . ?
C23 N10 Co1 115.6(6) . . ?
C25 N11 Co1 114.8(6) . . ?
C29 N11 Co1 126.4(6) . . ?
C29 N11 C25 118.6(7) . . ?
C31 N12 Co1 125.9(6) . . ?
C35 N12 Co1 116.6(5) . . ?
C35 N12 C31 117.5(7) . . ?
C37 N13 Co1 115.4(5) . . ?
C41 N13 Co1 126.9(6) . . ?
C41 N13 C37 116.1(8) . . ?
C43 N14 C44 119.4(8) . . ?
C43 N14 C45 123.3(8) . . ?
C45 N14 C44 117.2(9) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 123.8(6) . . ?
N1 C2 C3 108.4(6) . . ?
C3 C2 C1 127.7(6) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 C2 107.6(7) . . ?
C4 C3 H3 126.2 . . ?
N2 C4 C5 121.6(7) . . ?
C3 C4 N2 107.7(7) . . ?
C3 C4 C5 130.6(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N3 C7 C6 122.5(7) . . ?
N3 C7 C8 111.1(6) . . ?
C8 C7 C6 126.4(7) . . ?
C7 C8 H8 127.3 . . ?
C9 C8 C7 105.4(7) . . ?
C9 C8 H8 127.3 . . ?
N4 C9 C8 108.6(7) . . ?
N4 C9 C10 121.4(7) . . ?
C8 C9 C10 129.9(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N5 C12 C11 125.0(7) . . ?
N5 C12 C13 110.3(7) . . ?
C13 C12 C11 124.7(9) . . ?
C12 C13 H13 127.1 . . ?
C14 C13 C12 105.9(8) . . ?
C14 C13 H13 127.1 . . ?
N6 C14 C13 108.1(7) . . ?
N6 C14 C15 121.2(9) . . ?
C13 C14 C15 130.6(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 Fe1 179.1(7) . . ?
N8 C17 Fe1 173.2(7) . . ?
N9 C18 Fe1 175.0(7) . . ?
N10 C19 H19 117.7 . . ?
N10 C19 C20 124.5(7) . . ?
C20 C19 H19 117.7 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.5(9) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C24 119.9(9) . . ?
C22 C21 C20 118.3(8) . . ?
C22 C21 C24 121.8(7) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(7) . . ?
C23 C22 H22 120.3 . . ?
N10 C23 C22 121.8(8) . . ?
N10 C23 C25 115.7(7) . . ?
C22 C23 C25 122.5(7) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N11 C25 C23 115.2(7) . . ?
N11 C25 C26 121.3(8) . . ?
C26 C25 C23 123.3(8) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(8) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C30 118.6(8) . . ?
C28 C27 C26 118.5(7) . . ?
C28 C27 C30 122.9(8) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(8) . . ?
C29 C28 H28 120.1 . . ?
N11 C29 C28 122.8(8) . . ?
N11 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N12 C31 H31 118.5 . . ?
N12 C31 C32 123.0(9) . . ?
C32 C31 H31 118.5 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(8) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C36 120.8(8) . . ?
C34 C33 C32 116.9(8) . . ?
C34 C33 C36 122.3(10) . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.1(9) . . ?
C35 C34 H34 119.0 . . ?
N12 C35 C34 120.8(8) . . ?
N12 C35 C37 114.7(7) . . ?
C34 C35 C37 124.5(9) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N13 C37 C35 114.9(8) . . ?
C38 C37 N13 121.5(8) . . ?
C38 C37 C35 123.6(8) . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.3(9) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C42 120.5(10) . . ?
C40 C39 C38 117.4(10) . . ?
C40 C39 C42 122.1(9) . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.7(8) . . ?
C41 C40 H40 120.2 . . ?
N13 C41 C40 124.1(8) . . ?
N13 C41 H41 118.0 . . ?
C40 C41 H41 118.0 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C43 N14 127.1(9) . . ?
O1 C43 H43 116.4 . . ?
N14 C43 H43 116.4 . . ?
N14 C44 H44A 109.5 . . ?
N14 C44 H44B 109.5 . . ?
N14 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N14 C45 H45A 109.5 . . ?
N14 C45 H45B 109.5 . . ?
N14 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F1 C46 S1 113.3(7) . . ?
F1 C46 F2 102.9(8) . . ?
F2 C46 S1 111.7(6) . . ?
F3 C46 S1 116.9(7) . . ?
F3 C46 F1 106.0(7) . . ?
F3 C46 F2 104.8(8) . . ?
N2 B1 H1 110.8 . . ?
N4 B1 N2 107.5(7) . . ?
N4 B1 H1 110.8 . . ?
N6 B1 N2 107.7(7) . . ?
N6 B1 N4 109.2(6) . . ?
N6 B1 H1 110.8 . . ?

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
_geom_hbond_publ_flag
O5 H5D N8 0.87 2.15 2.988(18) 161.8 2_666 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N10 C19 C20 175.2(6) . . . . ?
Co1 N10 C23 C22 -172.2(6) . . . . ?
Co1 N10 C23 C25 8.5(8) . . . . ?
Co1 N11 C25 C23 -12.5(8) . . . . ?
Co1 N11 C25 C26 172.1(5) . . . . ?
Co1 N11 C29 C28 -172.6(5) . . . . ?
Co1 N12 C31 C32 -179.3(6) . . . . ?
Co1 N12 C35 C34 177.5(6) . . . . ?
Co1 N12 C35 C37 -5.0(9) . . . . ?
Co1 N13 C37 C35 -11.4(8) . . . . ?
Co1 N13 C37 C38 166.8(6) . . . . ?
Co1 N13 C41 C40 -162.6(6) . . . . ?
Fe1 N1 N2 C4 -173.5(6) . . . . ?
Fe1 N1 N2 B1 3.6(10) . . . . ?
Fe1 N1 C2 C1 -6.3(14) . . . . ?
Fe1 N1 C2 C3 172.6(6) . . . . ?
Fe1 N3 N4 C9 -178.6(5) . . . . ?
Fe1 N3 N4 B1 3.7(9) . . . . ?
Fe1 N3 C7 C6 -1.4(13) . . . . ?
Fe1 N3 C7 C8 178.2(6) . . . . ?
Fe1 N5 N6 C14 -177.1(5) . . . . ?
Fe1 N5 N6 B1 7.8(8) . . . . ?
Fe1 N5 C12 C11 -2.7(11) . . . . ?
Fe1 N5 C12 C13 176.6(5) . . . . ?
O2 S1 C46 F1 63.9(8) . . . . ?
O2 S1 C46 F2 -51.7(6) . . . . ?
O2 S1 C46 F3 -172.3(7) . . . . ?
O3 S1 C46 F1 -176.5(7) . . . . ?
O3 S1 C46 F2 67.9(6) . . . . ?
O3 S1 C46 F3 -52.8(9) . . . . ?
O4 S1 C46 F1 -56.3(7) . . . . ?
O4 S1 C46 F2 -171.9(5) . . . . ?
O4 S1 C46 F3 67.5(8) . . . . ?
N1 N2 C4 C3 -1.9(10) . . . . ?
N1 N2 C4 C5 178.2(8) . . . . ?
N1 N2 B1 N4 56.9(10) . . . . ?
N1 N2 B1 N6 -60.7(9) . . . . ?
N1 C2 C3 C4 1.3(11) . . . . ?
N2 N1 C2 C1 178.7(8) . . . . ?
N2 N1 C2 C3 -2.4(10) . . . . ?
N3 N4 C9 C8 0.5(9) . . . . ?
N3 N4 C9 C10 -176.8(7) . . . . ?
N3 N4 B1 N2 -60.7(9) . . . . ?
N3 N4 B1 N6 55.9(9) . . . . ?
N3 C7 C8 C9 -1.4(9) . . . . ?
N4 N3 C7 C6 -177.9(7) . . . . ?
N4 N3 C7 C8 1.6(9) . . . . ?
N5 N6 C14 C13 -0.3(8) . . . . ?
N5 N6 C14 C15 178.7(6) . . . . ?
N5 N6 B1 N2 53.3(8) . . . . ?
N5 N6 B1 N4 -63.2(8) . . . . ?
N5 C12 C13 C14 -0.2(8) . . . . ?
N6 N5 C12 C11 -179.2(6) . . . . ?
N6 N5 C12 C13 0.1(8) . . . . ?
N10 C19 C20 C21 -2.7(12) . . . . ?
N10 C23 C25 N11 2.8(9) . . . . ?
N10 C23 C25 C26 178.1(6) . . . . ?
N11 C25 C26 C27 2.1(10) . . . . ?
N12 C31 C32 C33 0.1(13) . . . . ?
N12 C35 C37 N13 10.8(10) . . . . ?
N12 C35 C37 C38 -167.3(8) . . . . ?
N13 C37 C38 C39 -1.9(13) . . . . ?
C1 C2 C3 C4 -179.9(9) . . . . ?
C2 N1 N2 C4 2.7(9) . . . . ?
C2 N1 N2 B1 179.8(8) . . . . ?
C2 C3 C4 N2 0.4(11) . . . . ?
C2 C3 C4 C5 -179.7(10) . . . . ?
C4 N2 B1 N4 -126.7(9) . . . . ?
C4 N2 B1 N6 115.7(9) . . . . ?
C6 C7 C8 C9 178.1(8) . . . . ?
C7 N3 N4 C9 -1.3(9) . . . . ?
C7 N3 N4 B1 -178.9(7) . . . . ?
C7 C8 C9 N4 0.5(9) . . . . ?
C7 C8 C9 C10 177.5(9) . . . . ?
C9 N4 B1 N2 122.3(9) . . . . ?
C9 N4 B1 N6 -121.1(9) . . . . ?
C11 C12 C13 C14 179.1(6) . . . . ?
C12 N5 N6 C14 0.1(8) . . . . ?
C12 N5 N6 B1 -175.0(6) . . . . ?
C12 C13 C14 N6 0.3(8) . . . . ?
C12 C13 C14 C15 -178.5(7) . . . . ?
C14 N6 B1 N2 -120.5(8) . . . . ?
C14 N6 B1 N4 123.0(8) . . . . ?
C19 N10 C23 C22 1.9(10) . . . . ?
C19 N10 C23 C25 -177.3(6) . . . . ?
C19 C20 C21 C22 0.0(12) . . . . ?
C19 C20 C21 C24 179.5(8) . . . . ?
C20 C21 C22 C23 3.5(12) . . . . ?
C21 C22 C23 N10 -4.5(12) . . . . ?
C21 C22 C23 C25 174.6(7) . . . . ?
C22 C23 C25 N11 -176.5(7) . . . . ?
C22 C23 C25 C26 -1.1(11) . . . . ?
C23 N10 C19 C20 1.8(11) . . . . ?
C23 C25 C26 C27 -172.9(7) . . . . ?
C24 C21 C22 C23 -176.1(8) . . . . ?
C25 N11 C29 C28 1.7(10) . . . . ?
C25 C26 C27 C28 -0.3(11) . . . . ?
C25 C26 C27 C30 -179.2(6) . . . . ?
C26 C27 C28 C29 -0.8(10) . . . . ?
C27 C28 C29 N11 0.1(11) . . . . ?
C29 N11 C25 C23 172.6(6) . . . . ?
C29 N11 C25 C26 -2.8(10) . . . . ?
C30 C27 C28 C29 178.1(6) . . . . ?
C31 N12 C35 C34 -4.0(11) . . . . ?
C31 N12 C35 C37 173.5(6) . . . . ?
C31 C32 C33 C34 -0.7(13) . . . . ?
C31 C32 C33 C36 179.1(8) . . . . ?
C32 C33 C34 C35 -1.0(13) . . . . ?
C33 C34 C35 N12 3.4(13) . . . . ?
C33 C34 C35 C37 -173.8(8) . . . . ?
C34 C35 C37 N13 -171.8(7) . . . . ?
C34 C35 C37 C38 10.0(12) . . . . ?
C35 N12 C31 C32 2.3(11) . . . . ?
C35 C37 C38 C39 176.1(7) . . . . ?
C36 C33 C34 C35 179.2(8) . . . . ?
C37 N13 C41 C40 1.9(11) . . . . ?
C37 C38 C39 C40 1.0(13) . . . . ?
C37 C38 C39 C42 -176.3(8) . . . . ?
C38 C39 C40 C41 1.2(12) . . . . ?
C39 C40 C41 N13 -2.8(13) . . . . ?
C41 N13 C37 C35 -177.8(6) . . . . ?
C41 N13 C37 C38 0.4(11) . . . . ?
C42 C39 C40 C41 178.4(9) . . . . ?
C44 N14 C43 O1 2.1(14) . . . . ?
C45 N14 C43 O1 -179.4(8) . . . . ?
B1 N2 C4 C3 -178.6(9) . . . . ?
B1 N2 C4 C5 1.5(15) . . . . ?
B1 N4 C9 C8 177.7(8) . . . . ?
B1 N4 C9 C10 0.4(14) . . . . ?
B1 N6 C14 C13 173.9(7) . . . . ?
B1 N6 C14 C15 -7.2(12) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.071
_oxdiff_exptl_absorpt_empirical_full_min 0.881

###END
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_mebipy80Kdark
_database_code_depnum_ccdc_archive 'CCDC 2182863'
loop_
_audit_author_name
_audit_author_address
'Loic Toupet and Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2022-06-29 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;

_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C42 H46 B Co Fe N13, C F3 O3 S, C3 H7 N O, 0.5(H2 O)'
_chemical_formula_sum            'C46 H54 B Co F3 Fe N14 O4.50 S'
_chemical_formula_weight         1089.68
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         C46H53BCoF3FeN14O4.4S
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.2457(11)
_cell_length_b                   13.8227(9)
_cell_length_c                   14.7690(12)
_cell_angle_alpha                69.953(7)
_cell_angle_beta                 87.972(7)
_cell_angle_gamma                71.580(7)
_cell_volume                     2402.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1609
_cell_measurement_temperature    80.0
_cell_measurement_theta_max      21.5680
_cell_measurement_theta_min      3.1190
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1130
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-16 -12 -11 0.0585
15 0 9 0.0416
16 11 11 0.0616
3 -16 -1 0.1004
18 1 -2 0.0272
-18 -1 2 0.0002
0 -15 -17 0.0815
-4 0 19 0.0332
4 0 -19 0.0332
-10 1 -14 0.0087

_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.027
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-15.6916 -12.0545 -11.0138 -0.0093 -0.0146 0.9999
14.9327 -0.4826 8.6855 -0.5754 0.2718 -0.7714
15.7720 11.0967 11.3280 -0.0544 0.0233 -0.9982
3.0537 -16.4726 -1.2630 -0.8983 0.4276 0.1011
17.9231 0.7370 -1.7877 -0.2062 0.6988 -0.6849
-17.9231 -0.7370 1.7877 0.2062 -0.6988 0.6849
0.4259 -15.0797 -17.0339 -0.2444 0.8181 0.5206
-4.0989 -0.1434 19.2906 -0.5906 -0.7703 -0.2404
4.0989 0.1434 -19.2906 0.5906 0.7703 0.2404
-10.4473 1.0155 -14.1153 0.7113 0.0583 0.7005

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.2351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16164
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.831
_diffrn_ambient_temperature      80.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -32.00   1.00   60.00    --  -21.92 179.00-180.00   72
  2  ω    -48.00  51.00   1.00   60.00    --  -21.92  38.00-150.00   99
  3  ω    -24.00  16.00   1.00   60.00    --  -21.92 -88.00 164.00   40
  4  ω    -87.00   9.00   1.00   60.00    --  -21.92 -38.00  30.00   96
  5  ω    -83.00  11.00   1.00   60.00    --  -21.92 -77.00 -30.00   94
  6  ω     78.00 103.00   1.00   60.00    --   23.80 179.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0171023000
_diffrn_orient_matrix_UB_12      0.0539566000
_diffrn_orient_matrix_UB_13      -0.0338488000
_diffrn_orient_matrix_UB_21      0.0364542000
_diffrn_orient_matrix_UB_22      -0.0167244000
_diffrn_orient_matrix_UB_23      -0.0323112000
_diffrn_orient_matrix_UB_31      -0.0398208000
_diffrn_orient_matrix_UB_32      -0.0119106000
_diffrn_orient_matrix_UB_33      -0.0210119000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3812
_reflns_number_total             8442
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       
'CrysAlisPro 1.171.33.5 (Oxford Diffraction Ltd., 2008)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         8442
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1937
_refine_ls_R_factor_gt           0.0818
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1649
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(C46) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C3) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O5(0.5) H5D(0.5) H5E(0.5)
4.a Riding coordinates:
 O5(H5D,H5E)
4.b Ternary CH refined with riding coordinates:
 B1(H1)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C19(H19), C20(H20), C22(H22), C26(H26), C28(H28),
 C29(H29), C31(H31), C32(H32), C34(H34), C38(H38), C40(H40), C41(H41), C43(H43)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C30(H30A,H30B,
 H30C), C36(H36A,H36B,H36C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.73360(8) 0.37526(8) 0.40611(8) 0.0241(3) Uani 1 1 d . . . . .
Fe1 Fe 0.45496(8) 0.25783(9) 0.59464(8) 0.0229(3) Uani 1 1 d . . . . .
S1 S 0.02165(18) 0.17889(18) 0.15796(19) 0.0393(6) Uani 1 1 d . . . . .
F1 F -0.0647(4) 0.0339(4) 0.1623(4) 0.078(2) Uani 1 1 d . . . . .
F2 F 0.0177(4) 0.0836(4) 0.0353(4) 0.0599(17) Uani 1 1 d . . . . .
F3 F -0.1363(4) 0.1881(5) 0.0504(4) 0.078(2) Uani 1 1 d . . . . .
O1 O 0.3606(5) 0.3391(4) 1.0532(4) 0.0458(18) Uani 1 1 d . . . . .
O2 O 0.1201(4) 0.0920(5) 0.1970(5) 0.0549(19) Uani 1 1 d . . . . .
O3 O 0.0329(5) 0.2711(5) 0.0801(5) 0.068(2) Uani 1 1 d . . . . .
O4 O -0.0516(4) 0.2038(4) 0.2260(5) 0.0523(19) Uani 1 1 d . . . . .
O5 O 0.6702(12) 0.5608(12) 0.7888(12) 0.116(7) Uani 0.5 1 d . . P . .
H5D H 0.680243 0.588944 0.728123 0.174 Uiso 0.5 1 d R . P . .
H5E H 0.664563 0.611934 0.812093 0.174 Uiso 0.5 1 d R . P . .
N1 N 0.3634(5) 0.1754(5) 0.6823(5) 0.0221(16) Uani 1 1 d . . . . .
N2 N 0.4183(4) 0.0727(5) 0.7451(5) 0.0247(17) Uani 1 1 d . . . . .
N3 N 0.5518(5) 0.2184(5) 0.7140(5) 0.0246(17) Uani 1 1 d . . . . .
N4 N 0.5797(5) 0.1131(5) 0.7800(5) 0.0250(17) Uani 1 1 d . . . . .
N5 N 0.5407(4) 0.1133(5) 0.5783(5) 0.0227(17) Uani 1 1 d . . . . .
N6 N 0.5793(5) 0.0226(5) 0.6614(5) 0.0262(17) Uani 1 1 d . . . . .
N7 N 0.3268(4) 0.4731(5) 0.6123(5) 0.0233(17) Uani 1 1 d . . . . .
N8 N 0.2955(5) 0.3416(5) 0.4175(5) 0.0271(17) Uani 1 1 d . . . . .
N9 N 0.6108(5) 0.3501(5) 0.4646(5) 0.0226(16) Uani 1 1 d . . . . .
N10 N 0.7980(4) 0.3399(5) 0.5332(5) 0.0245(17) Uani 1 1 d . . . . .
N11 N 0.7969(4) 0.2192(5) 0.4356(5) 0.0217(16) Uani 1 1 d . . . . .
N12 N 0.8574(5) 0.4006(5) 0.3396(5) 0.0309(18) Uani 1 1 d . . . . .
N13 N 0.6798(5) 0.3988(5) 0.2773(5) 0.0289(18) Uani 1 1 d . . . . .
N14 N 0.2963(5) 0.2960(5) 0.9375(5) 0.0350(19) Uani 1 1 d . . . . .
C1 C 0.1737(5) 0.2909(6) 0.6272(6) 0.033(2) Uani 1 1 d . . . . .
H1A H 0.191005 0.354444 0.628211 0.050 Uiso 1 1 calc GR . . . .
H1B H 0.105128 0.291614 0.654693 0.050 Uiso 1 1 calc GR . . . .
H1C H 0.168793 0.293431 0.560309 0.050 Uiso 1 1 calc GR . . . .
C2 C 0.2601(6) 0.1882(6) 0.6862(6) 0.028(2) Uani 1 1 d . . . . .
C3 C 0.2468(6) 0.0932(6) 0.7518(6) 0.025(2) Uani 1 1 d . U . . .
H3 H 0.181155 0.080331 0.768718 0.030 Uiso 1 1 calc R . . . .
C4 C 0.3451(6) 0.0241(6) 0.7862(6) 0.027(2) Uani 1 1 d . . . . .
C5 C 0.3797(6) -0.0928(6) 0.8600(6) 0.037(2) Uani 1 1 d . . . . .
H5A H 0.430286 -0.141580 0.832053 0.056 Uiso 1 1 calc GR . . . .
H5B H 0.316878 -0.116406 0.876315 0.056 Uiso 1 1 calc GR . . . .
H5C H 0.413917 -0.094747 0.918649 0.056 Uiso 1 1 calc GR . . . .
C6 C 0.5835(6) 0.3898(5) 0.7018(6) 0.031(2) Uani 1 1 d . . . . .
H6A H 0.594985 0.405260 0.633062 0.047 Uiso 1 1 calc GR . . . .
H6B H 0.634132 0.410527 0.732030 0.047 Uiso 1 1 calc GR . . . .
H6C H 0.510397 0.431597 0.708497 0.047 Uiso 1 1 calc GR . . . .
C7 C 0.6005(6) 0.2705(6) 0.7506(6) 0.0217(19) Uani 1 1 d . . . . .
C8 C 0.6589(6) 0.2013(6) 0.8371(6) 0.026(2) Uani 1 1 d . . . . .
H8 H 0.700427 0.218501 0.876701 0.031 Uiso 1 1 calc R . . . .
C9 C 0.6446(6) 0.1026(6) 0.8540(6) 0.029(2) Uani 1 1 d . . . . .
C10 C 0.6884(6) -0.0042(6) 0.9372(6) 0.036(2) Uani 1 1 d . . . . .
H10A H 0.629151 -0.028719 0.966447 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.728443 0.005974 0.985835 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.735774 -0.058880 0.913193 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.5511(5) 0.1523(6) 0.4006(5) 0.0222(19) Uani 1 1 d . . . . .
H11A H 0.477012 0.200550 0.390883 0.033 Uiso 1 1 calc GR . . . .
H11B H 0.560920 0.107767 0.359662 0.033 Uiso 1 1 calc GR . . . .
H11C H 0.599149 0.195977 0.383367 0.033 Uiso 1 1 calc GR . . . .
C12 C 0.5761(6) 0.0796(6) 0.5046(6) 0.025(2) Uani 1 1 d . . . . .
C13 C 0.6369(5) -0.0324(6) 0.5396(6) 0.024(2) Uani 1 1 d . . . . .
H13 H 0.669810 -0.076447 0.502575 0.028 Uiso 1 1 calc R . . . .
C14 C 0.6379(6) -0.0636(6) 0.6383(6) 0.027(2) Uani 1 1 d . . . . .
C15 C 0.6899(6) -0.1737(5) 0.7142(6) 0.029(2) Uani 1 1 d . . . . .
H15A H 0.743954 -0.169084 0.754750 0.043 Uiso 1 1 calc GR . . . .
H15B H 0.723949 -0.226420 0.682711 0.043 Uiso 1 1 calc GR . . . .
H15C H 0.635714 -0.197249 0.754524 0.043 Uiso 1 1 calc GR . . . .
C16 C 0.3774(6) 0.3897(6) 0.6072(6) 0.021(2) Uani 1 1 d . . . . .
C17 C 0.3585(6) 0.3042(6) 0.4844(6) 0.026(2) Uani 1 1 d . . . . .
C18 C 0.5481(6) 0.3190(5) 0.5148(6) 0.022(2) Uani 1 1 d . . . . .
C19 C 0.8022(6) 0.4078(6) 0.5772(6) 0.028(2) Uani 1 1 d . . . . .
H19 H 0.772801 0.483732 0.542468 0.033 Uiso 1 1 calc R . . . .
C20 C 0.8455(6) 0.3756(6) 0.6680(6) 0.031(2) Uani 1 1 d . . . . .
H20 H 0.850571 0.428256 0.693760 0.037 Uiso 1 1 calc R . . . .
C21 C 0.8834(6) 0.2645(7) 0.7248(6) 0.031(2) Uani 1 1 d . . . . .
C22 C 0.8759(6) 0.1928(6) 0.6807(6) 0.031(2) Uani 1 1 d . . . . .
H22 H 0.900160 0.116738 0.715898 0.038 Uiso 1 1 calc R . . . .
C23 C 0.8340(5) 0.2307(6) 0.5871(6) 0.023(2) Uani 1 1 d . . . . .
C24 C 0.9313(6) 0.2269(7) 0.8256(6) 0.045(3) Uani 1 1 d . . . . .
H24A H 0.931763 0.152216 0.860105 0.068 Uiso 1 1 calc GR . . . .
H24B H 0.889003 0.274726 0.858799 0.068 Uiso 1 1 calc GR . . . .
H24C H 1.004635 0.228893 0.824232 0.068 Uiso 1 1 calc GR . . . .
C25 C 0.8314(5) 0.1625(6) 0.5303(6) 0.025(2) Uani 1 1 d . . . . .
C26 C 0.8672(5) 0.0502(6) 0.5672(6) 0.030(2) Uani 1 1 d . . . . .
H26 H 0.888600 0.012969 0.634205 0.036 Uiso 1 1 calc R . . . .
C27 C 0.8719(6) -0.0088(6) 0.5057(7) 0.029(2) Uani 1 1 d . . . . .
C28 C 0.8407(5) 0.0495(6) 0.4093(6) 0.026(2) Uani 1 1 d . . . . .
H28 H 0.845126 0.012992 0.364545 0.031 Uiso 1 1 calc R . . . .
C29 C 0.8025(5) 0.1624(6) 0.3781(6) 0.026(2) Uani 1 1 d . . . . .
H29 H 0.779117 0.201256 0.311674 0.031 Uiso 1 1 calc R . . . .
C30 C 0.9103(6) -0.1326(6) 0.5456(6) 0.040(3) Uani 1 1 d . . . . .
H30A H 0.852346 -0.158297 0.576595 0.061 Uiso 1 1 calc GR . . . .
H30B H 0.971318 -0.158996 0.593354 0.061 Uiso 1 1 calc GR . . . .
H30C H 0.931983 -0.160335 0.492709 0.061 Uiso 1 1 calc GR . . . .
C31 C 0.9472(6) 0.3986(6) 0.3815(7) 0.038(2) Uani 1 1 d . U . . .
H31 H 0.953686 0.383478 0.449216 0.045 Uiso 1 1 calc R . . . .
C32 C 1.0323(7) 0.4189(7) 0.3248(8) 0.049(3) Uani 1 1 d . U . . .
H32 H 1.096690 0.414758 0.354549 0.059 Uiso 1 1 calc R . . . .
C33 C 1.0205(7) 0.4437(7) 0.2298(8) 0.048(3) Uani 1 1 d . U . . .
C34 C 0.9306(7) 0.4451(7) 0.1881(7) 0.047(3) Uani 1 1 d . U . . .
H34 H 0.923908 0.461799 0.120151 0.056 Uiso 1 1 calc R . . . .
C35 C 0.8471(7) 0.4224(6) 0.2432(7) 0.035(2) Uani 1 1 d . U . . .
C36 C 1.1110(8) 0.4653(8) 0.1642(9) 0.089(4) Uani 1 1 d . U . . .
H36A H 1.136459 0.408646 0.135290 0.134 Uiso 1 1 calc GR . . . .
H36B H 1.170166 0.464112 0.203009 0.134 Uiso 1 1 calc GR . . . .
H36C H 1.083542 0.536619 0.112832 0.134 Uiso 1 1 calc GR . . . .
C37 C 0.7513(7) 0.4139(6) 0.2091(7) 0.034(2) Uani 1 1 d . U . . .
C38 C 0.7294(7) 0.4123(6) 0.1186(7) 0.043(2) Uani 1 1 d . U . . .
H38 H 0.778619 0.423644 0.070944 0.052 Uiso 1 1 calc R . . . .
C39 C 0.6391(7) 0.3950(6) 0.0961(7) 0.038(2) Uani 1 1 d . U . . .
C40 C 0.5669(7) 0.3835(6) 0.1643(7) 0.037(2) Uani 1 1 d . U . . .
H40 H 0.502257 0.373371 0.150252 0.045 Uiso 1 1 calc R . . . .
C41 C 0.5889(6) 0.3866(6) 0.2535(6) 0.032(2) Uani 1 1 d . . . . .
H41 H 0.537779 0.379828 0.299967 0.038 Uiso 1 1 calc R . . . .
C42 C 0.6215(7) 0.3856(7) -0.0010(7) 0.062(3) Uani 1 1 d . U . . .
H42A H 0.675031 0.319932 -0.005268 0.093 Uiso 1 1 calc GR . . . .
H42B H 0.628221 0.449735 -0.052906 0.093 Uiso 1 1 calc GR . . . .
H42C H 0.549929 0.381108 -0.007529 0.093 Uiso 1 1 calc GR . . . .
C43 C 0.2946(7) 0.3135(6) 1.0192(7) 0.037(2) Uani 1 1 d . U . . .
H43 H 0.235611 0.305306 1.056053 0.045 Uiso 1 1 calc R . . . .
C44 C 0.3869(6) 0.2967(7) 0.8791(6) 0.047(3) Uani 1 1 d . . . . .
H44A H 0.436297 0.321655 0.905968 0.070 Uiso 1 1 calc GR . . . .
H44B H 0.361718 0.345875 0.812581 0.070 Uiso 1 1 calc GR . . . .
H44C H 0.423719 0.222932 0.879332 0.070 Uiso 1 1 calc GR . . . .
C45 C 0.2136(7) 0.2669(7) 0.9019(6) 0.048(3) Uani 1 1 d . . . . .
H45A H 0.162619 0.255653 0.951053 0.073 Uiso 1 1 calc GR . . . .
H45B H 0.245913 0.199786 0.888047 0.073 Uiso 1 1 calc GR . . . .
H45C H 0.176240 0.325757 0.842654 0.073 Uiso 1 1 calc GR . . . .
C46 C -0.0445(7) 0.1225(7) 0.1002(7) 0.039(2) Uani 1 1 d . U . . .
B1 B 0.5403(7) 0.0315(7) 0.7567(7) 0.028(3) Uani 1 1 d . . . . .
H1 H 0.566573 -0.041253 0.809429 0.034 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N7 1.916(6) 2_666 ?
Co1 N9 1.888(6) . ?
Co1 N10 1.926(6) . ?
Co1 N11 1.945(6) . ?
Co1 N12 1.946(7) . ?
Co1 N13 1.939(7) . ?
Fe1 N1 2.048(6) . ?
Fe1 N3 2.027(6) . ?
Fe1 N5 2.053(6) . ?
Fe1 C16 1.857(8) . ?
Fe1 C17 1.900(8) . ?
Fe1 C18 1.870(8) . ?
S1 O2 1.437(6) . ?
S1 O3 1.439(6) . ?
S1 O4 1.424(6) . ?
S1 C46 1.744(10) . ?
F1 C46 1.354(9) . ?
F2 C46 1.380(11) . ?
F3 C46 1.323(8) . ?
O1 C43 1.222(9) . ?
O5 H5D 0.8700 . ?
O5 H5E 0.8697 . ?
N1 N2 1.377(7) . ?
N1 C2 1.326(8) . ?
N2 C4 1.361(8) . ?
N2 B1 1.528(10) . ?
N3 N4 1.385(7) . ?
N3 C7 1.346(9) . ?
N4 C9 1.355(9) . ?
N4 B1 1.521(10) . ?
N5 N6 1.387(8) . ?
N5 C12 1.340(10) . ?
N6 C14 1.347(10) . ?
N6 B1 1.513(12) . ?
N7 C16 1.163(9) . ?
N8 C17 1.172(8) . ?
N9 C18 1.179(9) . ?
N10 C19 1.327(9) . ?
N10 C23 1.374(8) . ?
N11 C25 1.359(9) . ?
N11 C29 1.326(10) . ?
N12 C31 1.349(9) . ?
N12 C35 1.353(10) . ?
N13 C37 1.367(10) . ?
N13 C41 1.342(8) . ?
N14 C43 1.307(11) . ?
N14 C44 1.453(10) . ?
N14 C45 1.450(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.511(9) . ?
C2 C3 1.398(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.339(9) . ?
C4 C5 1.538(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.501(9) . ?
C7 C8 1.382(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(9) . ?
C9 C10 1.513(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.498(10) . ?
C12 C13 1.416(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(11) . ?
C14 C15 1.507(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.345(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.404(10) . ?
C21 C22 1.388(11) . ?
C21 C24 1.488(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.367(10) . ?
C23 C25 1.470(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.379(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.402(11) . ?
C27 C28 1.376(10) . ?
C27 C30 1.522(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(9) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.422(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.327(13) . ?
C33 C34 1.353(11) . ?
C33 C36 1.552(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.402(11) . ?
C35 C37 1.434(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.386(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.364(10) . ?
C39 C40 1.369(12) . ?
C39 C42 1.516(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(11) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
B1 H1 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Co1 N10 93.0(3) 2_666 . ?
N7 Co1 N11 175.5(3) 2_666 . ?
N7 Co1 N12 90.6(2) 2_666 . ?
N7 Co1 N13 91.9(3) 2_666 . ?
N9 Co1 N7 90.1(3) . 2_666 ?
N9 Co1 N10 88.3(3) . . ?
N9 Co1 N11 88.6(2) . . ?
N9 Co1 N12 176.9(3) . . ?
N9 Co1 N13 94.3(3) . . ?
N10 Co1 N11 82.6(3) . . ?
N10 Co1 N12 94.7(3) . . ?
N10 Co1 N13 174.4(3) . . ?
N11 Co1 N12 90.9(2) . . ?
N13 Co1 N11 92.6(3) . . ?
N13 Co1 N12 82.7(3) . . ?
N1 Fe1 N5 87.1(2) . . ?
N3 Fe1 N1 88.0(2) . . ?
N3 Fe1 N5 89.8(2) . . ?
C16 Fe1 N1 93.6(3) . . ?
C16 Fe1 N3 90.9(3) . . ?
C16 Fe1 N5 179.0(3) . . ?
C16 Fe1 C17 85.0(3) . . ?
C16 Fe1 C18 92.4(3) . . ?
C17 Fe1 N1 92.1(3) . . ?
C17 Fe1 N3 175.9(3) . . ?
C17 Fe1 N5 94.3(3) . . ?
C18 Fe1 N1 174.0(3) . . ?
C18 Fe1 N3 91.1(3) . . ?
C18 Fe1 N5 87.0(3) . . ?
C18 Fe1 C17 89.3(3) . . ?
O2 S1 O3 114.5(4) . . ?
O2 S1 C46 102.6(4) . . ?
O3 S1 C46 103.1(4) . . ?
O4 S1 O2 116.3(4) . . ?
O4 S1 O3 115.6(4) . . ?
O4 S1 C46 101.7(4) . . ?
H5D O5 H5E 104.5 . . ?
N2 N1 Fe1 115.6(4) . . ?
C2 N1 Fe1 135.9(5) . . ?
C2 N1 N2 107.7(6) . . ?
N1 N2 B1 120.9(6) . . ?
C4 N2 N1 107.6(6) . . ?
C4 N2 B1 131.5(6) . . ?
N4 N3 Fe1 118.5(5) . . ?
C7 N3 Fe1 136.1(5) . . ?
C7 N3 N4 105.4(6) . . ?
N3 N4 B1 118.1(6) . . ?
C9 N4 N3 109.7(6) . . ?
C9 N4 B1 132.1(6) . . ?
N6 N5 Fe1 117.7(5) . . ?
C12 N5 Fe1 136.6(5) . . ?
C12 N5 N6 105.6(6) . . ?
N5 N6 B1 118.0(7) . . ?
C14 N6 N5 110.2(7) . . ?
C14 N6 B1 131.3(7) . . ?
C16 N7 Co1 164.6(7) . 2_666 ?
C18 N9 Co1 167.2(6) . . ?
C19 N10 Co1 127.9(5) . . ?
C19 N10 C23 116.9(7) . . ?
C23 N10 Co1 114.8(5) . . ?
C25 N11 Co1 113.7(6) . . ?
C29 N11 Co1 128.7(5) . . ?
C29 N11 C25 117.3(6) . . ?
C31 N12 Co1 125.6(6) . . ?
C31 N12 C35 120.4(7) . . ?
C35 N12 Co1 114.0(5) . . ?
C37 N13 Co1 113.9(5) . . ?
C41 N13 Co1 126.5(6) . . ?
C41 N13 C37 118.9(8) . . ?
C43 N14 C44 121.4(8) . . ?
C43 N14 C45 123.3(8) . . ?
C45 N14 C44 115.1(8) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 123.5(7) . . ?
N1 C2 C3 109.1(6) . . ?
C3 C2 C1 127.4(7) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 C2 106.3(6) . . ?
C4 C3 H3 126.8 . . ?
N2 C4 C5 121.2(7) . . ?
C3 C4 N2 109.2(6) . . ?
C3 C4 C5 129.5(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N3 C7 C6 121.2(7) . . ?
N3 C7 C8 110.9(6) . . ?
C8 C7 C6 127.8(7) . . ?
C7 C8 H8 127.0 . . ?
C9 C8 C7 105.9(6) . . ?
C9 C8 H8 127.0 . . ?
N4 C9 C8 108.1(6) . . ?
N4 C9 C10 121.5(7) . . ?
C8 C9 C10 130.4(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N5 C12 C11 123.3(7) . . ?
N5 C12 C13 110.4(7) . . ?
C13 C12 C11 126.2(8) . . ?
C12 C13 H13 127.4 . . ?
C14 C13 C12 105.1(8) . . ?
C14 C13 H13 127.4 . . ?
N6 C14 C13 108.6(7) . . ?
N6 C14 C15 122.0(8) . . ?
C13 C14 C15 129.3(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 Fe1 177.7(7) . . ?
N8 C17 Fe1 173.9(7) . . ?
N9 C18 Fe1 175.2(7) . . ?
N10 C19 H19 118.1 . . ?
N10 C19 C20 123.9(7) . . ?
C20 C19 H19 118.1 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(8) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C24 121.4(8) . . ?
C22 C21 C20 116.1(8) . . ?
C22 C21 C24 122.4(7) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(7) . . ?
C23 C22 H22 119.7 . . ?
N10 C23 C25 112.6(7) . . ?
C22 C23 N10 122.0(8) . . ?
C22 C23 C25 125.2(7) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N11 C25 C23 114.2(6) . . ?
N11 C25 C26 122.1(8) . . ?
C26 C25 C23 123.6(8) . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.9(8) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C30 120.4(8) . . ?
C28 C27 C26 117.5(7) . . ?
C28 C27 C30 122.1(8) . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(8) . . ?
C29 C28 H28 120.4 . . ?
N11 C29 C28 123.9(8) . . ?
N11 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N12 C31 H31 119.8 . . ?
N12 C31 C32 120.3(9) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(9) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 120.4(9) . . ?
C32 C33 C36 121.6(9) . . ?
C34 C33 C36 117.9(10) . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.2(10) . . ?
C35 C34 H34 119.4 . . ?
N12 C35 C34 118.5(8) . . ?
N12 C35 C37 114.7(8) . . ?
C34 C35 C37 126.7(9) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N13 C37 C35 114.2(8) . . ?
N13 C37 C38 119.0(8) . . ?
C38 C37 C35 126.6(9) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.9(9) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C40 118.3(9) . . ?
C38 C39 C42 120.5(9) . . ?
C40 C39 C42 121.2(9) . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.2(8) . . ?
C41 C40 H40 120.4 . . ?
N13 C41 C40 122.6(9) . . ?
N13 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C43 N14 127.0(9) . . ?
O1 C43 H43 116.5 . . ?
N14 C43 H43 116.5 . . ?
N14 C44 H44A 109.5 . . ?
N14 C44 H44B 109.5 . . ?
N14 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N14 C45 H45A 109.5 . . ?
N14 C45 H45B 109.5 . . ?
N14 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F1 C46 S1 112.5(7) . . ?
F1 C46 F2 103.8(8) . . ?
F2 C46 S1 111.4(6) . . ?
F3 C46 S1 116.4(7) . . ?
F3 C46 F1 106.4(6) . . ?
F3 C46 F2 105.4(8) . . ?
N2 B1 H1 110.2 . . ?
N4 B1 N2 109.1(7) . . ?
N4 B1 H1 110.2 . . ?
N6 B1 N2 107.6(6) . . ?
N6 B1 N4 109.5(6) . . ?
N6 B1 H1 110.2 . . ?

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
_geom_hbond_publ_flag
O5 H5D N8 0.87 2.09 2.963(17) 179.3 2_666 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N10 C19 C20 177.4(6) . . . . ?
Co1 N10 C23 C22 -176.1(6) . . . . ?
Co1 N10 C23 C25 9.3(8) . . . . ?
Co1 N11 C25 C23 -11.7(8) . . . . ?
Co1 N11 C25 C26 172.4(5) . . . . ?
Co1 N11 C29 C28 -173.6(5) . . . . ?
Co1 N12 C31 C32 -179.7(6) . . . . ?
Co1 N12 C35 C34 178.1(6) . . . . ?
Co1 N12 C35 C37 -5.0(9) . . . . ?
Co1 N13 C37 C35 -7.0(8) . . . . ?
Co1 N13 C37 C38 168.8(6) . . . . ?
Co1 N13 C41 C40 -166.6(6) . . . . ?
Fe1 N1 N2 C4 -170.7(5) . . . . ?
Fe1 N1 N2 B1 7.9(9) . . . . ?
Fe1 N1 C2 C1 -11.4(13) . . . . ?
Fe1 N1 C2 C3 168.4(6) . . . . ?
Fe1 N3 N4 C9 179.8(5) . . . . ?
Fe1 N3 N4 B1 3.0(9) . . . . ?
Fe1 N3 C7 C6 3.4(12) . . . . ?
Fe1 N3 C7 C8 -179.9(6) . . . . ?
Fe1 N5 N6 C14 -176.9(5) . . . . ?
Fe1 N5 N6 B1 10.1(8) . . . . ?
Fe1 N5 C12 C11 -3.9(11) . . . . ?
Fe1 N5 C12 C13 177.3(5) . . . . ?
O2 S1 C46 F1 61.8(8) . . . . ?
O2 S1 C46 F2 -54.3(7) . . . . ?
O2 S1 C46 F3 -175.1(7) . . . . ?
O3 S1 C46 F1 -179.0(7) . . . . ?
O3 S1 C46 F2 64.9(7) . . . . ?
O3 S1 C46 F3 -55.9(8) . . . . ?
O4 S1 C46 F1 -58.9(7) . . . . ?
O4 S1 C46 F2 -175.0(6) . . . . ?
O4 S1 C46 F3 64.2(7) . . . . ?
N1 N2 C4 C3 -0.7(9) . . . . ?
N1 N2 C4 C5 179.5(7) . . . . ?
N1 N2 B1 N4 53.5(10) . . . . ?
N1 N2 B1 N6 -65.2(9) . . . . ?
N1 C2 C3 C4 -0.2(10) . . . . ?
N2 N1 C2 C1 180.0(8) . . . . ?
N2 N1 C2 C3 -0.2(9) . . . . ?
N3 N4 C9 C8 0.5(9) . . . . ?
N3 N4 C9 C10 -179.7(7) . . . . ?
N3 N4 B1 N2 -59.7(9) . . . . ?
N3 N4 B1 N6 57.9(9) . . . . ?
N3 C7 C8 C9 -0.3(9) . . . . ?
N4 N3 C7 C6 -176.1(7) . . . . ?
N4 N3 C7 C8 0.6(9) . . . . ?
N5 N6 C14 C13 -1.6(8) . . . . ?
N5 N6 C14 C15 -179.9(6) . . . . ?
N5 N6 B1 N2 52.8(8) . . . . ?
N5 N6 B1 N4 -65.6(8) . . . . ?
N5 C12 C13 C14 -1.2(8) . . . . ?
N6 N5 C12 C11 179.1(6) . . . . ?
N6 N5 C12 C13 0.3(8) . . . . ?
N7 Co1 N9 C18 -130(3) 2_666 . . . ?
N10 Co1 N9 C18 -36(3) . . . . ?
N10 C19 C20 C21 -4.4(13) . . . . ?
N10 C23 C25 N11 1.7(9) . . . . ?
N10 C23 C25 C26 177.5(6) . . . . ?
N11 Co1 N9 C18 46(3) . . . . ?
N11 C25 C26 C27 2.0(11) . . . . ?
N12 C31 C32 C33 2.4(13) . . . . ?
N12 C35 C37 N13 7.9(10) . . . . ?
N12 C35 C37 C38 -167.5(8) . . . . ?
N13 Co1 N9 C18 139(3) . . . . ?
N13 C37 C38 C39 -0.7(13) . . . . ?
C1 C2 C3 C4 179.6(8) . . . . ?
C2 N1 N2 C4 0.5(9) . . . . ?
C2 N1 N2 B1 179.1(7) . . . . ?
C2 C3 C4 N2 0.5(10) . . . . ?
C2 C3 C4 C5 -179.6(9) . . . . ?
C4 N2 B1 N4 -128.3(9) . . . . ?
C4 N2 B1 N6 112.9(9) . . . . ?
C6 C7 C8 C9 176.1(8) . . . . ?
C7 N3 N4 C9 -0.6(9) . . . . ?
C7 N3 N4 B1 -177.4(7) . . . . ?
C7 C8 C9 N4 -0.1(9) . . . . ?
C7 C8 C9 C10 -179.9(9) . . . . ?
C9 N4 B1 N2 124.5(9) . . . . ?
C9 N4 B1 N6 -118.0(9) . . . . ?
C11 C12 C13 C14 -179.9(7) . . . . ?
C12 N5 N6 C14 0.8(8) . . . . ?
C12 N5 N6 B1 -172.2(6) . . . . ?
C12 C13 C14 N6 1.7(8) . . . . ?
C12 C13 C14 C15 179.9(7) . . . . ?
C14 N6 B1 N2 -118.3(8) . . . . ?
C14 N6 B1 N4 123.2(8) . . . . ?
C19 N10 C23 C22 -2.3(11) . . . . ?
C19 N10 C23 C25 -176.9(6) . . . . ?
C19 C20 C21 C22 1.9(12) . . . . ?
C19 C20 C21 C24 -179.8(8) . . . . ?
C20 C21 C22 C23 0.2(12) . . . . ?
C21 C22 C23 N10 0.0(12) . . . . ?
C21 C22 C23 C25 174.0(7) . . . . ?
C22 C23 C25 N11 -172.8(7) . . . . ?
C22 C23 C25 C26 3.1(12) . . . . ?
C23 N10 C19 C20 4.5(12) . . . . ?
C23 C25 C26 C27 -173.5(7) . . . . ?
C24 C21 C22 C23 -178.2(7) . . . . ?
C25 N11 C29 C28 0.4(11) . . . . ?
C25 C26 C27 C28 0.5(11) . . . . ?
C25 C26 C27 C30 -179.4(6) . . . . ?
C26 C27 C28 C29 -2.4(11) . . . . ?
C27 C28 C29 N11 2.0(11) . . . . ?
C29 N11 C25 C23 173.5(6) . . . . ?
C29 N11 C25 C26 -2.5(10) . . . . ?
C30 C27 C28 C29 177.5(6) . . . . ?
C31 N12 C35 C34 -1.4(11) . . . . ?
C31 N12 C35 C37 175.5(7) . . . . ?
C31 C32 C33 C34 -2.8(14) . . . . ?
C31 C32 C33 C36 -179.1(8) . . . . ?
C32 C33 C34 C35 1.1(14) . . . . ?
C33 C34 C35 N12 1.0(13) . . . . ?
C33 C34 C35 C37 -175.4(8) . . . . ?
C34 C35 C37 N13 -175.5(8) . . . . ?
C34 C35 C37 C38 9.1(14) . . . . ?
C35 N12 C31 C32 -0.3(11) . . . . ?
C35 C37 C38 C39 174.5(8) . . . . ?
C36 C33 C34 C35 177.6(8) . . . . ?
C37 N13 C41 C40 3.2(11) . . . . ?
C37 C38 C39 C40 2.7(12) . . . . ?
C37 C38 C39 C42 -175.5(8) . . . . ?
C38 C39 C40 C41 -1.8(12) . . . . ?
C39 C40 C41 N13 -1.2(12) . . . . ?
C41 N13 C37 C35 -178.0(6) . . . . ?
C41 N13 C37 C38 -2.2(11) . . . . ?
C42 C39 C40 C41 176.4(7) . . . . ?
C44 N14 C43 O1 5.5(14) . . . . ?
C45 N14 C43 O1 -179.3(8) . . . . ?
B1 N2 C4 C3 -179.0(8) . . . . ?
B1 N2 C4 C5 1.1(14) . . . . ?
B1 N4 C9 C8 176.6(8) . . . . ?
B1 N4 C9 C10 -3.6(14) . . . . ?
B1 N6 C14 C13 170.1(7) . . . . ?
B1 N6 C14 C15 -8.2(12) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.090
_oxdiff_exptl_absorpt_empirical_full_min 0.895
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
