# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_sad
_database_code_depnum_ccdc_archive 'CCDC 2349134'
loop_
_audit_author_name
_audit_author_address
'Matthew See'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_audit_creation_date             2024-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C68 H72 Cl Fe2 N16 O2, 3(C2 F6 N O4 S2), 2(C4 H8 O)'
_chemical_formula_sum            'C82 H88 Cl F18 Fe2 N19 O16 S6'
_chemical_formula_weight         2277.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1549 0.1679 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0185 0.0109 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3511 0.8891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0115 0.0064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1300 0.1309 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.5489(5)
_cell_length_b                   15.0572(5)
_cell_length_c                   36.9438(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.9490(10)
_cell_angle_gamma                90
_cell_volume                     9725.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9443
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6922
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0859 before and 0.0538 after correction.
The Ratio of minimum to maximum transmission is 0.9281.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            158657
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         29.143
_diffrn_reflns_theta_min         1.885
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18846
_reflns_number_total             24249
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1627
_refine_ls_number_reflns         24249
_refine_ls_number_restraints     778
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²+10.3355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1500
_refine_special_details          
;
The solid-state molecular structure of 4 exhibits disorder of all three 
triflimide anions in the asymmetric unit; the relative occupancies of 
these sites were refined with free variables. Various restraints and 
constraints (SADI, RIGU, SIMU, DFIX, DANG) were used to model the disordered 
triflimide molecules and to maintain physically reasonable anisotropic 
displacement parameters and geometries. Two molecules of THF were modeled in 
the asymmetric unit. All non-hydrogen atoms were refined anisotropically and 
the H atoms were treated as riding models. 

A high Ueq as compared to its neighbors was noted on atom O7 of a disordered 
triflimide molecule. This is likely because it is a shared atom between two 
parts of disorder on the triflimide molecule. However, this oxygen atom could 
not be split across two positions in a reasonable fashion to improve the model 
and was left as-is.
;

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C83-F19 = C83-F20 = C83-F22 = C84-F1A
 1.33 with sigma of 0.02
 C83-S7 = C84-S8
 1.84 with sigma of 0.02
 C84-F21
 1.34 with sigma of 0.02
 C84-F23
 1.3 with sigma of 0.02
 N19-S7
 1.58 with sigma of 0.02
 N19-S8
 1.56 with sigma of 0.02
 O17-S7
 1.42 with sigma of 0.02
 O18-S8 = O19-S8 = O1A-S7
 1.43 with sigma of 0.02
 C85-F24 = C85-F26 = C85-F28 = C86-F25
 1.33 with sigma of 0.02
 C85-S9 = C86-S10
 1.84 with sigma of 0.02
 C86-F27
 1.34 with sigma of 0.02
 C86-F29
 1.3 with sigma of 0.02
 N1A-S9
 1.58 with sigma of 0.02
 N1A-S10
 1.56 with sigma of 0.02
 O20-S9
 1.42 with sigma of 0.02
 O21-S10 = O22-S10 = O23-S9
 1.43 with sigma of 0.02
 C83-N19
 2.61 with sigma of 0.04
 C83-O17 = C84-O18
 2.58 with sigma of 0.04
 C83-O1A = N19-O17
 2.57 with sigma of 0.04
 C84-N19
 2.7 with sigma of 0.04
 C84-O19
 2.59 with sigma of 0.04
 N19-O1A = O18-O19
 2.48 with sigma of 0.04
 N19-O18
 2.54 with sigma of 0.04
 N19-O19
 2.4 with sigma of 0.04
 O17-O1A
 2.44 with sigma of 0.04
 C85-N1A
 2.61 with sigma of 0.04
 C85-O20 = C86-O21
 2.58 with sigma of 0.04
 C85-O23 = N1A-O20
 2.57 with sigma of 0.04
 C86-N1A
 2.7 with sigma of 0.04
 C86-O22
 2.59 with sigma of 0.04
 N1A-O23 = O21-O22
 2.48 with sigma of 0.04
 N1A-O21
 2.54 with sigma of 0.04
 N1A-O22
 2.4 with sigma of 0.04
 O20-O23
 2.44 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N18 \\sim S4 \\sim O10 \\sim O11 \\sim C79 \\sim F6 \\sim F7 \\sim F9 \\sim S5
\\sim O13 \\sim O15 \\sim C81 \\sim F12 \\sim F13 \\sim F17 \\sim N17 \\sim S3
\\sim O9 \\sim O12 \\sim C80 \\sim S6 \\sim F8 \\sim F10 \\sim F11 \\sim O14
\\sim O16 \\sim C82 \\sim F14 \\sim F15 \\sim F16: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 1.7A
C87 \\sim S1 \\sim O3 \\sim O4 \\sim N16 \\sim C49 \\sim S2 \\sim S11 \\sim F2
\\sim F3 \\sim F4 \\sim O6 \\sim O7 \\sim C64 \\sim O24 \\sim F1 \\sim F5 \\sim
F18 \\sim F30 \\sim F31: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C78 \\sim O5 \\sim C67 \\sim C68 \\sim C72: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 1.7A
F22 \\sim C83 \\sim F19 \\sim F20 \\sim S7 \\sim N19 \\sim O17 \\sim O1A \\sim
S8 \\sim C84 \\sim O18 \\sim O19 \\sim F1A \\sim F21 \\sim F23: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
N1A \\sim C85 \\sim F24 \\sim F26 \\sim F28 \\sim S9 \\sim O20 \\sim O23 \\sim
S10 \\sim C86 \\sim O21 \\sim O22 \\sim F25 \\sim F27 \\sim F29: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C77 \\sim C74 \\sim C75 \\sim C76 \\sim O8: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 1.7A
4. Others
 Sof(S4)=Sof(F6)=Sof(O10)=Sof(F7)=Sof(O11)=Sof(F9)=Sof(C79)=Sof(S5)=Sof(F12)=
 Sof(O13)=Sof(F13)=Sof(O15)=Sof(C81)=Sof(F17)=Sof(N18)=1-FVAR(1)
 Sof(S3)=Sof(O9)=Sof(F8)=Sof(N17)=Sof(O12)=Sof(F10)=Sof(F11)=Sof(C80)=Sof(S6)=
 Sof(O14)=Sof(O16)=Sof(F14)=Sof(F15)=Sof(C82)=Sof(F16)=FVAR(1)
 Sof(S11)=Sof(O24)=Sof(F30)=Sof(C87)=Sof(F31)=1-FVAR(2)
 Sof(F5)=Sof(O6)=Sof(C64)=Sof(S2)=Sof(F18)=FVAR(2)
 Sof(C85)=Sof(C86)=Sof(F24)=Sof(F25)=Sof(F26)=Sof(F27)=Sof(F28)=Sof(F29)=
 Sof(N1A)=Sof(O20)=Sof(O21)=Sof(O22)=Sof(O23)=Sof(S9)=Sof(S10)=1-FVAR(3)
 Sof(C83)=Sof(C84)=Sof(F19)=Sof(F1A)=Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=
 Sof(N19)=Sof(O17)=Sof(O18)=Sof(O19)=Sof(O1A)=Sof(S7)=Sof(S8)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C50(H50A,H50B), C54(H54A,H54B), C62(H62A,H62B), C66(H66A,
 H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
 C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B),
  C77(H77A,H77B), C78(H78A,H78B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C11(H11), C12(H12), C15(H15), C16(H16), C19(H19), C21(H21),
 C24(H24), C26(H26), C36(H36), C37(H37), C38(H38), C39(H39), C43(H43), C44(H44),
  C47(H47), C51(H51), C58(H58), C61(H61)
5.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C1A(H1AA,H1AB,H1AC), C48(H48A,H48B,H48C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C65(H65A,H65B,H65C),
 C71(H71A,H71B,H71C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.48383(2) 0.51235(2) 0.66541(2) 0.01710(8) Uani 1 1 d . . . . .
Fe2 Fe 0.30969(2) 0.59030(2) 0.63439(2) 0.01890(8) Uani 1 1 d . . . . .
Cl1 Cl 0.37158(3) 0.55912(4) 0.69265(2) 0.02767(13) Uani 1 1 d . . . . .
S1 S 0.13369(4) 0.22587(5) 0.47528(2) 0.03187(14) Uani 1 1 d . U . . .
O1 O 0.55383(10) 0.61018(11) 0.69405(5) 0.0267(4) Uani 1 1 d . . . . .
F1 F 0.00420(11) 0.44941(14) 0.42911(6) 0.0528(5) Uani 1 1 d . U . . .
O2 O 0.21236(10) 0.51142(13) 0.64515(5) 0.0335(4) Uani 1 1 d . . . . .
F2 F 0.20351(12) 0.14475(14) 0.42485(6) 0.0571(5) Uani 1 1 d . U . . .
F3 F 0.27587(10) 0.23081(14) 0.45971(6) 0.0551(5) Uani 1 1 d . U . . .
N20 N 0.69372(10) 0.41063(12) 0.63139(5) 0.0194(4) Uani 1 1 d . . . . .
N2 N 0.50069(10) 0.60131(12) 0.61635(5) 0.0169(3) Uani 1 1 d . . . . .
O3 O 0.07691(11) 0.15852(14) 0.47134(6) 0.0401(5) Uani 1 1 d . U . . .
N3 N 0.56722(11) 0.31204(13) 0.73927(5) 0.0230(4) Uani 1 1 d . . . . .
N4 N 0.50883(11) 0.40649(13) 0.70434(5) 0.0201(4) Uani 1 1 d . . . . .
F4 F 0.23938(11) 0.10424(14) 0.47965(7) 0.0623(6) Uani 1 1 d . U . . .
N5 N 0.39657(10) 0.69380(12) 0.62260(5) 0.0178(4) Uani 1 1 d . . . . .
N6 N 0.63621(11) 0.40134(13) 0.65309(5) 0.0210(4) Uani 1 1 d . . . . .
N7 N 0.58551(10) 0.46188(12) 0.64244(5) 0.0185(4) Uani 1 1 d . . . . .
N8 N 0.18321(11) 0.82689(13) 0.65059(5) 0.0232(4) Uani 1 1 d . . . . .
N9 N 0.41947(10) 0.39448(12) 0.64176(5) 0.0197(4) Uani 1 1 d . . . . .
O4 O 0.15885(13) 0.25495(16) 0.51112(6) 0.0475(5) Uani 1 1 d . U . . .
N10 N 0.25973(11) 0.61867(13) 0.58021(5) 0.0226(4) Uani 1 1 d . . . . .
N11 N 0.55428(11) 0.39947(13) 0.73421(5) 0.0218(4) Uani 1 1 d . . . . .
N12 N 0.18979(11) 0.73915(14) 0.65772(5) 0.0240(4) Uani 1 1 d . . . . .
N13 N 0.25704(11) 0.71541(13) 0.64839(5) 0.0212(4) Uani 1 1 d . . . . .
N14 N 0.22648(12) 0.68956(14) 0.56538(5) 0.0263(4) Uani 1 1 d . . . . .
N15 N 0.34151(11) 0.47079(13) 0.59843(5) 0.0216(4) Uani 1 1 d . . . . .
N1 N 0.21182(13) 0.67031(14) 0.52979(6) 0.0287(5) Uani 1 1 d . . . . .
F5 F 0.0928(2) 0.5416(3) 0.41961(10) 0.0703(10) Uani 0.872(3) 1 d . U P A 2
O5 O 0.25422(16) 0.04740(17) 0.60044(7) 0.0589(6) Uani 1 1 d . U . . .
C2 C 0.59661(12) 0.64419(15) 0.57586(6) 0.0198(4) Uani 1 1 d . . . . .
H2 H 0.640762 0.627747 0.564263 0.024 Uiso 1 1 calc R U . . .
C3 C 0.56578(12) 0.58673(14) 0.60097(6) 0.0174(4) Uani 1 1 d . . . . .
C4 C 0.60955(12) 0.50967(14) 0.61435(6) 0.0179(4) Uani 1 1 d . . . . .
N16 N 0.11418(13) 0.30170(16) 0.44642(7) 0.0366(5) Uani 1 1 d . U . . .
C5 C 0.76374(12) 0.36020(15) 0.63812(6) 0.0208(4) Uani 1 1 d . . . . .
C6 C 0.89144(13) 0.35134(17) 0.66489(7) 0.0258(5) Uani 1 1 d . . . . .
H6 H 0.933415 0.376317 0.679373 0.031 Uiso 1 1 calc R U . . .
C7 C 0.49549(12) 0.74448(15) 0.58574(6) 0.0197(4) Uani 1 1 d . . . . .
C8 C 0.46407(12) 0.67990(14) 0.60794(6) 0.0174(4) Uani 1 1 d . . . . .
C9 C 0.82374(13) 0.39974(15) 0.65938(6) 0.0225(4) Uani 1 1 d . . . . .
C10 C 0.36598(12) 0.77492(15) 0.61930(6) 0.0196(4) Uani 1 1 d . . . . .
C11 C 0.24554(13) 0.85893(16) 0.63627(6) 0.0231(5) Uani 1 1 d . . . . .
H11 H 0.254613 0.918069 0.628773 0.028 Uiso 1 1 calc R U . . .
C12 C 0.67961(13) 0.47645(15) 0.60703(6) 0.0208(4) Uani 1 1 d . . . . .
H12 H 0.711037 0.495641 0.588853 0.025 Uiso 1 1 calc R U . . .
C13 C 0.61908(14) 0.28495(16) 0.76991(6) 0.0246(5) Uani 1 1 d . . . . .
C14 C 0.11052(13) 0.87009(16) 0.65345(7) 0.0248(5) Uani 1 1 d . . . . .
C15 C 0.53009(13) 0.26290(16) 0.71268(6) 0.0245(5) Uani 1 1 d . . . . .
H15 H 0.529940 0.200129 0.710082 0.029 Uiso 1 1 calc R U . . .
C16 C 0.56188(13) 0.72341(16) 0.56864(6) 0.0215(4) Uani 1 1 d . . . . .
H16 H 0.582007 0.764119 0.552279 0.026 Uiso 1 1 calc R U . . .
C17 C 0.58938(15) 0.24484(16) 0.79958(6) 0.0269(5) Uani 1 1 d . . . . .
C18 C 0.29306(13) 0.78685(15) 0.63494(6) 0.0203(4) Uani 1 1 d . . . . .
O6 O 0.12710(18) 0.43881(17) 0.48811(8) 0.0503(7) Uani 0.872(3) 1 d . U P A 2
C19 C 0.46008(14) 0.82802(16) 0.58225(7) 0.0255(5) Uani 1 1 d . . . . .
H19 H 0.480019 0.872478 0.567451 0.031 Uiso 1 1 calc R U . . .
C20 C 0.89937(14) 0.26788(17) 0.64986(7) 0.0288(5) Uani 1 1 d . . . . .
C21 C -0.01893(14) 0.89032(18) 0.62982(7) 0.0305(5) Uani 1 1 d . . . . .
H21 H -0.059378 0.880002 0.611510 0.037 Uiso 1 1 calc R U . . .
C22 C -0.03251(14) 0.94181(17) 0.65950(8) 0.0299(5) Uani 1 1 d . . . . .
C23 C 0.49269(13) 0.32447(15) 0.69031(6) 0.0207(4) Uani 1 1 d . . . . .
C24 C 0.02763(15) 0.95928(18) 0.68562(7) 0.0316(5) Uani 1 1 d . . . . .
H24 H 0.018784 0.996575 0.705573 0.038 Uiso 1 1 calc R U . . .
C25 C 0.37256(13) 0.39161(15) 0.61033(6) 0.0227(4) Uani 1 1 d . . . . .
C26 C 0.39722(14) 0.84501(16) 0.60012(7) 0.0247(5) Uani 1 1 d . . . . .
H26 H 0.374944 0.902544 0.599692 0.030 Uiso 1 1 calc R U . . .
C27 C 0.10267(15) 0.73007(19) 0.49207(7) 0.0316(6) Uani 1 1 d . . . . .
C28 C 0.17874(16) 0.73822(17) 0.50537(7) 0.0313(6) Uani 1 1 d . . . . .
C29 C 0.62444(14) 0.59590(17) 0.71611(7) 0.0288(5) Uani 1 1 d . . . . .
H29A H 0.668341 0.618858 0.703805 0.035 Uiso 1 1 calc R U . . .
H29B H 0.632482 0.531854 0.721155 0.035 Uiso 1 1 calc R U . . .
C30 C 0.26614(14) 0.55484(16) 0.55478(7) 0.0263(5) Uani 1 1 d . . . . .
C31 C 0.76822(14) 0.27625(18) 0.62289(8) 0.0310(5) Uani 1 1 d . . . . .
C32 C 0.10047(15) 0.92369(17) 0.68340(7) 0.0288(5) Uani 1 1 d . . . . .
C33 C 0.05292(14) 0.85298(17) 0.62603(7) 0.0283(5) Uani 1 1 d . . . . .
C34 C 0.44462(13) 0.31702(15) 0.65612(6) 0.0219(4) Uani 1 1 d . . . . .
C35 C 0.69653(15) 0.30399(18) 0.76838(7) 0.0301(5) Uani 1 1 d . . . . .
C36 C 0.83761(15) 0.23162(18) 0.62917(8) 0.0353(6) Uani 1 1 d . . . . .
H36 H 0.842711 0.174312 0.618895 0.042 Uiso 1 1 calc R U . . .
C37 C 0.64114(17) 0.22714(17) 0.82952(7) 0.0310(6) Uani 1 1 d . . . . .
H37 H 0.622963 0.200428 0.850426 0.037 Uiso 1 1 calc R U . . .
C38 C 0.42727(15) 0.23330(16) 0.64020(7) 0.0299(5) Uani 1 1 d . . . . .
H38 H 0.444782 0.180053 0.651938 0.036 Uiso 1 1 calc R U . . .
C39 C 0.23509(15) 0.58772(17) 0.52191(7) 0.0301(5) Uani 1 1 d . . . . .
H39 H 0.231026 0.558806 0.498966 0.036 Uiso 1 1 calc R U . . .
C40 C 0.11660(19) 0.8707(2) 0.46074(8) 0.0412(7) Uani 1 1 d . . . . .
C41 C 0.35697(15) 0.31096(17) 0.59155(7) 0.0308(5) Uani 1 1 d . . . . .
C42 C 0.81688(16) 0.49090(17) 0.67555(8) 0.0328(6) Uani 1 1 d . . . . .
H42A H 0.809869 0.534908 0.655998 0.049 Uiso 1 1 calc R U . . .
H42B H 0.863525 0.504667 0.691057 0.049 Uiso 1 1 calc R U . . .
H42C H 0.772785 0.492460 0.690104 0.049 Uiso 1 1 calc R U . . .
C43 C 0.07308(17) 0.7982(2) 0.46944(7) 0.0373(6) Uani 1 1 d . . . . .
H43 H 0.021302 0.794752 0.459649 0.045 Uiso 1 1 calc R U . . .
C44 C 0.38473(16) 0.23097(17) 0.60753(8) 0.0341(6) Uani 1 1 d . . . . .
H44 H 0.373889 0.175886 0.595645 0.041 Uiso 1 1 calc R U . . .
C1A C 0.50663(16) 0.22105(19) 0.79961(7) 0.0339(6) Uani 1 1 d . . . . .
H1AA H 0.475156 0.270773 0.789887 0.051 Uiso 1 1 calc R U . . .
H1AB H 0.494696 0.208411 0.824524 0.051 Uiso 1 1 calc R U . . .
H1AC H 0.495822 0.168390 0.784444 0.051 Uiso 1 1 calc R U . . .
C45 C 0.71819(17) 0.24727(17) 0.82974(7) 0.0323(6) Uani 1 1 d . . . . .
C46 C 0.30182(15) 0.47061(17) 0.56605(7) 0.0287(5) Uani 1 1 d . . . . .
C47 C 0.74504(16) 0.28511(18) 0.79907(7) 0.0320(6) Uani 1 1 d . . . . .
H47 H 0.797958 0.298440 0.799071 0.038 Uiso 1 1 calc R U . . .
C48 C 0.97457(15) 0.2189(2) 0.65545(9) 0.0409(7) Uani 1 1 d . . . . .
H48A H 0.964892 0.155890 0.659765 0.061 Uiso 1 1 calc R U . . .
H48B H 1.005131 0.243911 0.676475 0.061 Uiso 1 1 calc R U . . .
H48C H 1.002487 0.225283 0.633738 0.061 Uiso 1 1 calc R U . . .
C49 C 0.21801(17) 0.1738(2) 0.45892(9) 0.0416(7) Uani 1 1 d . U . . .
C50 C 0.53081(16) 0.70004(17) 0.70150(8) 0.0329(6) Uani 1 1 d . . . . .
H50A H 0.475307 0.708186 0.695094 0.040 Uiso 1 1 calc R U . . .
H50B H 0.559224 0.743299 0.687609 0.040 Uiso 1 1 calc R U . . .
C51 C 0.1922(2) 0.8746(2) 0.47426(9) 0.0461(8) Uani 1 1 d . . . . .
H51 H 0.222507 0.923519 0.467959 0.055 Uiso 1 1 calc R U . . .
C52 C 0.06603(16) 0.7949(2) 0.59394(8) 0.0401(7) Uani 1 1 d . . . . .
H52A H 0.115779 0.809036 0.585211 0.060 Uiso 1 1 calc R U . . .
H52B H 0.025520 0.805411 0.574460 0.060 Uiso 1 1 calc R U . . .
H52C H 0.065318 0.732352 0.601291 0.060 Uiso 1 1 calc R U . . .
C53 C -0.11207(16) 0.97558(19) 0.66410(9) 0.0373(6) Uani 1 1 d . . . . .
H53A H -0.147121 0.955236 0.643700 0.056 Uiso 1 1 calc R U . . .
H53B H -0.111604 1.040647 0.664704 0.056 Uiso 1 1 calc R U . . .
H53C H -0.129151 0.952784 0.686900 0.056 Uiso 1 1 calc R U . . .
O7 O 0.21608(16) 0.4190(2) 0.44378(12) 0.0918(11) Uani 1 1 d . U . . .
C54 C 0.6157(2) 0.6465(2) 0.75090(8) 0.0486(8) Uani 1 1 d . . . . .
H54A H 0.663324 0.678887 0.758843 0.058 Uiso 1 1 calc R U . . .
H54B H 0.603207 0.605689 0.770540 0.058 Uiso 1 1 calc R U . . .
C55 C 0.16438(18) 0.9406(2) 0.71236(8) 0.0427(7) Uani 1 1 d . . . . .
H55A H 0.186865 0.883942 0.720787 0.064 Uiso 1 1 calc R U . . .
H55B H 0.144267 0.971745 0.732804 0.064 Uiso 1 1 calc R U . . .
H55C H 0.203672 0.977300 0.702360 0.064 Uiso 1 1 calc R U . . .
C56 C 0.05391(17) 0.6546(2) 0.50245(9) 0.0474(8) Uani 1 1 d . . . . .
H56A H 0.078669 0.598277 0.497143 0.071 Uiso 1 1 calc R U . . .
H56B H 0.003848 0.657978 0.488544 0.071 Uiso 1 1 calc R U . . .
H56C H 0.047183 0.657884 0.528475 0.071 Uiso 1 1 calc R U . . .
C57 C 0.0821(2) 0.9446(2) 0.43704(10) 0.0539(9) Uani 1 1 d . . . . .
H57A H 0.046949 0.919429 0.417670 0.081 Uiso 1 1 calc R U . . .
H57B H 0.122912 0.977175 0.426276 0.081 Uiso 1 1 calc R U . . .
H57C H 0.054048 0.985269 0.451800 0.081 Uiso 1 1 calc R U . . .
C58 C 0.31525(19) 0.31493(19) 0.55709(8) 0.0444(8) Uani 1 1 d . . . . .
H58 H 0.305161 0.262295 0.543331 0.053 Uiso 1 1 calc R U . . .
C59 C 0.77345(19) 0.2278(2) 0.86259(7) 0.0447(8) Uani 1 1 d . . . . .
H59A H 0.811143 0.183875 0.856093 0.067 Uiso 1 1 calc R U . . .
H59B H 0.745187 0.204352 0.882244 0.067 Uiso 1 1 calc R U . . .
H59C H 0.799758 0.282664 0.870668 0.067 Uiso 1 1 calc R U . . .
C60 C 0.70198(18) 0.2359(2) 0.60028(12) 0.0583(11) Uani 1 1 d . . . . .
H60A H 0.691523 0.270485 0.577935 0.087 Uiso 1 1 calc R U . . .
H60B H 0.656674 0.236177 0.614043 0.087 Uiso 1 1 calc R U . . .
H60C H 0.714466 0.174598 0.594082 0.087 Uiso 1 1 calc R U . . .
C61 C 0.2898(2) 0.3946(2) 0.54387(8) 0.0457(8) Uani 1 1 d . . . . .
H61 H 0.264331 0.399148 0.520184 0.055 Uiso 1 1 calc R U . . .
C62 C 0.5501(2) 0.7113(3) 0.74147(9) 0.0532(9) Uani 1 1 d . . . . .
H62A H 0.505550 0.696703 0.755084 0.064 Uiso 1 1 calc R U . . .
H62B H 0.566237 0.773076 0.747236 0.064 Uiso 1 1 calc R U . . .
C63 C 0.22535(19) 0.80843(19) 0.49699(8) 0.0415(7) Uani 1 1 d . . . . .
C64 C 0.0743(2) 0.4558(2) 0.42040(10) 0.0416(8) Uani 0.872(3) 1 d . U P A 2
C65 C 0.72728(17) 0.3412(3) 0.73484(9) 0.0471(8) Uani 1 1 d . . . . .
H65A H 0.709054 0.305243 0.713752 0.071 Uiso 1 1 calc R U . . .
H65B H 0.783315 0.340247 0.737720 0.071 Uiso 1 1 calc R U . . .
H65C H 0.709540 0.402565 0.731179 0.071 Uiso 1 1 calc R U . . .
C66 C 0.0977(2) 0.4262(3) 0.63975(13) 0.0672(12) Uani 1 1 d . . . . .
H66A H 0.051413 0.419323 0.622698 0.081 Uiso 1 1 calc R U . . .
H66B H 0.107153 0.369999 0.653343 0.081 Uiso 1 1 calc R U . . .
C67 C 0.2033(3) 0.1057(3) 0.61704(14) 0.0792(13) Uani 1 1 d . U . . .
H67A H 0.227699 0.164227 0.621954 0.095 Uiso 1 1 calc R U . . .
H67B H 0.189236 0.080433 0.640300 0.095 Uiso 1 1 calc R U . . .
C68 C 0.2236(3) 0.0334(4) 0.56456(12) 0.0916(17) Uani 1 1 d . U . . .
H68A H 0.235240 -0.027640 0.556808 0.110 Uiso 1 1 calc R U . . .
H68B H 0.246533 0.075729 0.548104 0.110 Uiso 1 1 calc R U . . .
C69 C 0.1728(2) 0.5221(3) 0.67708(11) 0.0551(9) Uani 1 1 d . . . . .
H69A H 0.177751 0.583729 0.686361 0.066 Uiso 1 1 calc R U . . .
H69B H 0.192872 0.480738 0.696435 0.066 Uiso 1 1 calc R U . . .
C70 C 0.0896(2) 0.5006(3) 0.66450(13) 0.0674(12) Uani 1 1 d . . . . .
H70A H 0.060553 0.483147 0.685176 0.081 Uiso 1 1 calc R U . . .
H70B H 0.063924 0.551689 0.651760 0.081 Uiso 1 1 calc R U . . .
C71 C 0.3075(2) 0.8150(3) 0.51141(13) 0.0689(12) Uani 1 1 d . . . . .
H71A H 0.334272 0.856237 0.496350 0.103 Uiso 1 1 calc R U . . .
H71B H 0.331426 0.756234 0.510841 0.103 Uiso 1 1 calc R U . . .
H71C H 0.310745 0.836808 0.536492 0.103 Uiso 1 1 calc R U . . .
C72 C 0.1396(3) 0.0466(4) 0.56267(13) 0.0787(13) Uani 1 1 d . U . . .
H72A H 0.119160 0.068169 0.538445 0.094 Uiso 1 1 calc R U . . .
H72B H 0.112720 -0.008580 0.568605 0.094 Uiso 1 1 calc R U . . .
C73 C 0.1661(2) 0.4516(3) 0.61980(12) 0.0603(10) Uani 1 1 d . . . . .
H73A H 0.195953 0.398331 0.614133 0.072 Uiso 1 1 calc R U . . .
H73B H 0.149774 0.482796 0.596846 0.072 Uiso 1 1 calc R U . . .
C74 C 0.2512(3) 0.6862(4) 0.75866(14) 0.0862(15) Uani 1 1 d . U . . .
H74A H 0.240410 0.714832 0.734641 0.103 Uiso 1 1 calc R U . . .
H74B H 0.250508 0.620935 0.755342 0.103 Uiso 1 1 calc R U . . .
C75 C 0.1953(3) 0.7131(4) 0.78332(16) 0.0876(15) Uani 1 1 d . U . . .
H75A H 0.186078 0.664548 0.800459 0.105 Uiso 1 1 calc R U . . .
H75B H 0.146192 0.728888 0.769617 0.105 Uiso 1 1 calc R U . . .
C76 C 0.2288(3) 0.7919(3) 0.80326(15) 0.0808(14) Uani 1 1 d . U . . .
H76A H 0.203304 0.847162 0.794165 0.097 Uiso 1 1 calc R U . . .
H76B H 0.223290 0.786542 0.829614 0.097 Uiso 1 1 calc R U . . .
C77 C 0.3253(3) 0.7155(5) 0.7760(2) 0.121(2) Uani 1 1 d . U . . .
H77A H 0.349159 0.668801 0.792052 0.145 Uiso 1 1 calc R U . . .
H77B H 0.360726 0.731764 0.757621 0.145 Uiso 1 1 calc R U . . .
O8 O 0.3050(3) 0.7922(4) 0.79663(19) 0.187(3) Uani 1 1 d . U . . .
C78 C 0.1340(4) 0.1152(6) 0.59092(18) 0.127(2) Uani 1 1 d . U . . .
H78A H 0.087045 0.106450 0.603519 0.152 Uiso 1 1 calc R U . . .
H78B H 0.132339 0.175171 0.579879 0.152 Uiso 1 1 calc R U . . .
S2 S 0.14193(5) 0.40062(7) 0.45397(5) 0.0418(3) Uani 0.872(3) 1 d . U P A 2
S3 S 0.44695(10) 0.96996(10) 0.68739(6) 0.0368(4) Uani 0.4915(17) 1 d . U P B 2
S4 S 0.60820(11) 1.00869(11) 0.67778(4) 0.0410(4) Uani 0.5085(17) 1 d . U P B 1
O9 O 0.3874(5) 1.0142(5) 0.6655(2) 0.0542(18) Uani 0.4915(17) 1 d . U P B 2
F6 F 0.6673(3) 1.1046(3) 0.73203(12) 0.0484(10) Uani 0.5085(17) 1 d . U P B 1
O10 O 0.6429(6) 0.9564(9) 0.6530(4) 0.0532(19) Uani 0.5085(17) 1 d . U P B 1
F7 F 0.7376(2) 0.9963(3) 0.71872(12) 0.0546(10) Uani 0.5085(17) 1 d . U P B 1
O11 O 0.5640(3) 1.0842(3) 0.66547(11) 0.0471(11) Uani 0.5085(17) 1 d . U P B 1
F8 F 0.4546(3) 0.9098(3) 0.75409(12) 0.0597(12) Uani 0.4915(17) 1 d . U P B 2
N17 N 0.5108(3) 1.0407(3) 0.69955(13) 0.0316(10) Uani 0.4915(17) 1 d . U P B 2
F9 F 0.7280(2) 1.1104(4) 0.68412(13) 0.0722(14) Uani 0.5085(17) 1 d . U P B 1
O12 O 0.4747(3) 0.8869(3) 0.67545(14) 0.0541(14) Uani 0.4915(17) 1 d . U P B 2
F10 F 0.3744(4) 1.0147(5) 0.74295(18) 0.097(2) Uani 0.4915(17) 1 d . U P B 2
F11 F 0.3499(3) 0.8851(5) 0.7227(2) 0.108(2) Uani 0.4915(17) 1 d . U P B 2
C79 C 0.6900(4) 1.0565(4) 0.70515(18) 0.0433(14) Uani 0.5085(17) 1 d . U P B 1
C80 C 0.4043(4) 0.9426(6) 0.7293(3) 0.057(2) Uani 0.4915(17) 1 d . U P B 2
S5 S 0.50473(8) 0.97714(8) 0.72957(4) 0.0309(3) Uani 0.5085(17) 1 d . U P B 1
S6 S 0.59532(8) 1.01472(10) 0.71365(4) 0.0382(4) Uani 0.4915(17) 1 d . U P B 2
F12 F 0.4175(2) 0.8596(3) 0.69493(13) 0.0628(13) Uani 0.5085(17) 1 d . U P B 1
O13 O 0.4957(2) 1.0701(3) 0.73435(11) 0.0400(9) Uani 0.5085(17) 1 d . U P B 1
O14 O 0.6076(3) 0.9258(3) 0.72591(14) 0.0453(11) Uani 0.4915(17) 1 d . U P B 2
F13 F 0.3573(3) 0.9628(4) 0.72053(17) 0.0684(13) Uani 0.5085(17) 1 d . U P B 1
O15 O 0.5045(3) 0.9208(3) 0.76052(12) 0.0492(12) Uani 0.5085(17) 1 d . U P B 1
O16 O 0.6255(4) 1.0860(4) 0.7355(2) 0.0636(18) Uani 0.4915(17) 1 d . U P B 2
C81 C 0.4166(4) 0.9453(5) 0.7035(2) 0.0429(14) Uani 0.5085(17) 1 d . U P B 1
F14 F 0.7204(3) 1.0150(5) 0.6817(2) 0.112(2) Uani 0.4915(17) 1 d . U P B 2
F15 F 0.6332(4) 1.1011(5) 0.6569(2) 0.116(3) Uani 0.4915(17) 1 d . U P B 2
C82 C 0.6477(7) 1.0219(9) 0.6714(4) 0.089(3) Uani 0.4915(17) 1 d . U P B 2
F16 F 0.6191(7) 0.9549(13) 0.6477(4) 0.110(5) Uani 0.4915(17) 1 d . U P B 2
F17 F 0.4086(4) 0.9889(5) 0.67130(18) 0.0627(16) Uani 0.5085(17) 1 d . U P B 1
N18 N 0.5701(3) 0.9460(3) 0.70596(14) 0.0372(11) Uani 0.5085(17) 1 d . U P B 1
F18 F 0.0783(2) 0.4253(2) 0.38759(7) 0.0895(12) Uani 0.872(3) 1 d . U P A 2
C83 C 0.4591(7) 0.9286(9) 0.4408(3) 0.054(3) Uani 0.4892(10) 1 d D U P . .
C84 C 0.5201(6) 1.0703(7) 0.5632(3) 0.032(2) Uani 0.4892(10) 1 d D U P . .
F19 F 0.3914(2) 0.9187(3) 0.45246(12) 0.0562(11) Uani 0.4892(10) 1 d D U P . .
F1A F 0.5511(4) 1.1500(5) 0.5644(2) 0.062(2) Uani 0.4892(10) 1 d D U P . .
F20 F 0.4558(4) 0.9895(3) 0.41469(14) 0.083(2) Uani 0.4892(10) 1 d D U P . .
F21 F 0.5731(2) 1.0079(3) 0.56409(12) 0.0423(9) Uani 0.4892(10) 1 d D U P . .
F22 F 0.4772(5) 0.8521(6) 0.4253(2) 0.064(2) Uani 0.4892(10) 1 d D U P . .
F23 F 0.4823(2) 1.0600(3) 0.59324(9) 0.0446(9) Uani 0.4892(10) 1 d D U P . .
N19 N 0.5027(3) 1.0481(3) 0.49098(11) 0.0295(9) Uani 0.4892(10) 1 d D U P . .
O17 O 0.5333(3) 0.8835(3) 0.50222(10) 0.0363(9) Uani 0.4892(10) 1 d D U P . .
O18 O 0.4121(2) 1.1420(2) 0.52011(12) 0.0388(9) Uani 0.4892(10) 1 d D U P . .
O19 O 0.4065(2) 0.9819(3) 0.53100(12) 0.0307(9) Uani 0.4892(10) 1 d D U P . .
O1A O 0.5983(3) 0.9732(4) 0.45841(15) 0.0504(13) Uani 0.4892(10) 1 d D U P . .
S7 S 0.5325(3) 0.9553(4) 0.47730(19) 0.0330(9) Uani 0.4892(10) 1 d D U P . .
S8 S 0.4499(3) 1.0578(4) 0.52314(18) 0.0269(7) Uani 0.4892(10) 1 d D U P . .
C85 C 0.5230(5) 0.3382(5) 0.5292(2) 0.0426(17) Uani 0.5108(10) 1 d D U P . .
C86 C 0.4733(5) 0.6302(5) 0.4697(2) 0.0470(18) Uani 0.5108(10) 1 d D U P . .
F24 F 0.5268(2) 0.3465(2) 0.56543(9) 0.0459(8) Uani 0.5108(10) 1 d D U P . .
F25 F 0.5067(2) 0.5859(3) 0.44341(9) 0.0501(9) Uani 0.5108(10) 1 d D U P . .
F26 F 0.4497(4) 0.3277(7) 0.5167(3) 0.053(2) Uani 0.5108(10) 1 d D U P . .
F27 F 0.5240(5) 0.6885(6) 0.4837(3) 0.0508(19) Uani 0.5108(10) 1 d D U P . .
F28 F 0.5621(3) 0.2660(2) 0.52203(13) 0.0641(11) Uani 0.5108(10) 1 d D U P . .
F29 F 0.4135(3) 0.6708(3) 0.45445(12) 0.0664(12) Uani 0.5108(10) 1 d D U P . .
N1A N 0.5216(3) 0.5145(3) 0.52267(12) 0.0353(10) Uani 0.5108(10) 1 d D U P . .
O20 O 0.6423(2) 0.4367(3) 0.52672(10) 0.0421(9) Uani 0.5108(10) 1 d D U P . .
O21 O 0.3929(2) 0.4947(3) 0.48502(11) 0.0406(9) Uani 0.5108(10) 1 d D U P . .
O22 O 0.4152(4) 0.6144(4) 0.53105(18) 0.0425(14) Uani 0.5108(10) 1 d D U P . .
O23 O 0.5597(3) 0.4164(4) 0.47054(14) 0.0379(12) Uani 0.5108(10) 1 d D U P . .
S9 S 0.56713(13) 0.43374(15) 0.50900(6) 0.0350(4) Uani 0.5108(10) 1 d D U P . .
S10 S 0.44484(13) 0.55483(14) 0.50481(6) 0.0352(5) Uani 0.5108(10) 1 d D U P .
.
S11 S 0.1498(4) 0.3942(4) 0.43557(19) 0.0275(13) Uani 0.128(3) 1 d . U P A 1
O24 O 0.1500(15) 0.4188(13) 0.3963(6) 0.062(4) Uani 0.128(3) 1 d . U P A 1
F30 F 0.0739(14) 0.4637(13) 0.4843(5) 0.070(4) Uani 0.128(3) 1 d . U P A 1
C87 C 0.0820(16) 0.4693(18) 0.4501(8) 0.049(3) Uani 0.128(3) 1 d . U P A 1
F31 F 0.0857(19) 0.550(2) 0.4363(8) 0.079(5) Uani 0.128(3) 1 d . U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.3938(7) . ?
Fe1 O1 2.1387(17) . ?
Fe1 N2 2.2935(18) . ?
Fe1 N4 2.1661(18) . ?
Fe1 N7 2.1779(19) . ?
Fe1 N9 2.2403(19) . ?
Fe2 Cl1 2.3726(6) . ?
Fe2 O2 2.1456(18) . ?
Fe2 N5 2.2489(19) . ?
Fe2 N10 2.1573(19) . ?
Fe2 N13 2.180(2) . ?
Fe2 N15 2.333(2) . ?
S1 O3 1.420(2) . ?
S1 O4 1.428(2) . ?
S1 N16 1.579(2) . ?
S1 C49 1.823(3) . ?
O1 C29 1.439(3) . ?
O1 C50 1.445(3) . ?
F1 C64 1.301(4) . ?
F1 C87 1.54(3) . ?
O2 C69 1.429(4) . ?
O2 C73 1.488(4) . ?
F2 C49 1.336(4) . ?
F3 C49 1.328(4) . ?
N20 N6 1.349(3) . ?
N20 C5 1.448(3) . ?
N20 C12 1.347(3) . ?
N2 C3 1.337(3) . ?
N2 C8 1.369(3) . ?
N3 N11 1.346(3) . ?
N3 C13 1.448(3) . ?
N3 C15 1.352(3) . ?
N4 N11 1.309(3) . ?
N4 C23 1.360(3) . ?
F4 C49 1.332(3) . ?
N5 C8 1.361(3) . ?
N5 C10 1.336(3) . ?
N6 N7 1.310(3) . ?
N7 C4 1.360(3) . ?
N8 N12 1.350(3) . ?
N8 C11 1.345(3) . ?
N8 C14 1.444(3) . ?
N9 C25 1.365(3) . ?
N9 C34 1.340(3) . ?
N10 N14 1.313(3) . ?
N10 C30 1.355(3) . ?
N12 N13 1.308(3) . ?
N13 C18 1.363(3) . ?
N14 N1 1.350(3) . ?
N15 C25 1.368(3) . ?
N15 C46 1.331(3) . ?
N1 C28 1.451(3) . ?
N1 C39 1.349(3) . ?
F5 C64 1.332(5) . ?
O5 C67 1.429(5) . ?
O5 C68 1.403(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.410(3) . ?
C2 C16 1.356(3) . ?
C3 C4 1.454(3) . ?
C4 C12 1.376(3) . ?
N16 S2 1.584(3) . ?
N16 S11 1.592(8) . ?
C5 C9 1.392(3) . ?
C5 C31 1.389(3) . ?
C6 H6 0.9500 . ?
C6 C9 1.394(3) . ?
C6 C20 1.386(4) . ?
C7 C8 1.414(3) . ?
C7 C16 1.409(3) . ?
C7 C19 1.404(3) . ?
C9 C42 1.506(3) . ?
C10 C18 1.460(3) . ?
C10 C26 1.408(3) . ?
C11 H11 0.9500 . ?
C11 C18 1.372(3) . ?
C12 H12 0.9500 . ?
C13 C17 1.392(3) . ?
C13 C35 1.395(4) . ?
C14 C32 1.393(4) . ?
C14 C33 1.392(3) . ?
C15 H15 0.9500 . ?
C15 C23 1.371(3) . ?
C16 H16 0.9500 . ?
C17 C37 1.395(3) . ?
C17 C1A 1.496(4) . ?
O6 S2 1.430(4) . ?
C19 H19 0.9500 . ?
C19 C26 1.358(3) . ?
C20 C36 1.384(4) . ?
C20 C48 1.510(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(4) . ?
C21 C33 1.399(3) . ?
C22 C24 1.392(4) . ?
C22 C53 1.509(4) . ?
C23 C34 1.461(3) . ?
C24 H24 0.9500 . ?
C24 C32 1.395(4) . ?
C25 C41 1.414(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(4) . ?
C27 C43 1.395(4) . ?
C27 C56 1.493(4) . ?
C28 C63 1.388(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C54 1.514(4) . ?
C30 C39 1.380(3) . ?
C30 C46 1.459(3) . ?
C31 C36 1.393(4) . ?
C31 C60 1.500(4) . ?
C32 C55 1.504(4) . ?
C33 C52 1.507(4) . ?
C34 C38 1.413(3) . ?
C35 C47 1.387(3) . ?
C35 C65 1.502(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C45 1.385(4) . ?
C38 H38 0.9500 . ?
C38 C44 1.364(4) . ?
C39 H39 0.9500 . ?
C40 C43 1.386(5) . ?
C40 C51 1.377(5) . ?
C40 C57 1.510(4) . ?
C41 C44 1.410(4) . ?
C41 C58 1.414(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C45 C47 1.387(4) . ?
C45 C59 1.515(3) . ?
C46 C61 1.413(4) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C62 1.496(4) . ?
C51 H51 0.9500 . ?
C51 C63 1.397(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O7 S2 1.413(3) . ?
O7 S11 1.234(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C62 1.526(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C61 1.356(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C71 1.497(5) . ?
C64 S2 1.840(4) . ?
C64 F18 1.304(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C70 1.461(6) . ?
C66 C73 1.511(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C78 1.492(8) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C72 1.482(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.528(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C78 1.477(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.453(7) . ?
C74 C77 1.467(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.490(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 O8 1.380(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 O8 1.446(7) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
S3 O9 1.430(6) . ?
S3 N17 1.582(5) . ?
S3 O12 1.426(5) . ?
S3 C80 1.824(9) . ?
S4 O10 1.388(13) . ?
S4 O11 1.428(4) . ?
S4 C79 1.830(7) . ?
S4 N18 1.594(6) . ?
F6 C79 1.319(8) . ?
F7 C79 1.303(7) . ?
F8 C80 1.313(9) . ?
N17 S6 1.579(5) . ?
F9 C79 1.341(8) . ?
F10 C80 1.324(11) . ?
F11 C80 1.295(11) . ?
S5 O13 1.422(4) . ?
S5 O15 1.424(5) . ?
S5 C81 1.814(7) . ?
S5 N18 1.570(5) . ?
S6 O14 1.424(4) . ?
S6 O16 1.418(6) . ?
S6 C82 1.881(11) . ?
F12 C81 1.329(8) . ?
F13 C81 1.289(10) . ?
C81 F17 1.356(10) . ?
F14 C82 1.303(13) . ?
F15 C82 1.324(12) . ?
C82 F16 1.40(2) . ?
C83 C84 0.407(17) 3_676 ?
C83 F19 1.306(12) . ?
C83 F1A 1.209(16) 3_676 ?
C83 F20 1.330(12) . ?
C83 F21 1.117(13) 3_676 ?
C83 F22 1.337(13) . ?
C83 F23 1.702(13) 3_676 ?
C83 S7 1.826(11) . ?
C83 S8 2.000(13) 3_676 ?
C84 F19 1.712(11) 3_676 ?
C84 F1A 1.316(11) . ?
C84 F20 1.265(11) 3_676 ?
C84 F21 1.321(10) . ?
C84 F22 1.242(14) 3_676 ?
C84 F23 1.351(11) . ?
C84 S7 1.731(13) 3_676 ?
C84 S8 1.851(10) . ?
F19 F1A 1.607(10) 3_676 ?
F19 F21 1.431(7) 3_676 ?
F1A F22 0.654(8) 3_676 ?
F20 F21 0.970(7) 3_676 ?
F20 F23 1.370(9) 3_676 ?
F22 F23 1.676(9) 3_676 ?
N19 N19 1.601(8) 3_676 ?
N19 O17 1.245(6) 3_676 ?
N19 S7 1.371(8) 3_676 ?
N19 S7 1.590(7) . ?
N19 S8 1.893(7) 3_676 ?
N19 S8 1.575(7) . ?
O17 O18 1.373(6) 3_676 ?
O17 S7 1.419(7) . ?
O17 S8 1.340(8) 3_676 ?
O18 S7 1.757(6) 3_676 ?
O18 S8 1.432(6) . ?
O19 O1A 0.789(6) 3_676 ?
O19 S7 1.481(8) 3_676 ?
O19 S8 1.417(7) . ?
O1A S7 1.427(7) . ?
O1A S8 1.224(8) 3_676 ?
S7 S7 2.501(11) 3_676 ?
S7 S8 0.369(7) 3_676 ?
C85 C86 0.483(9) 3_666 ?
C85 F24 1.342(9) . ?
C85 F25 1.643(9) 3_666 ?
C85 F26 1.339(11) . ?
C85 F27 1.001(14) 3_666 ?
C85 F28 1.323(9) . ?
C85 F29 1.229(11) 3_666 ?
C85 S9 1.823(8) . ?
C85 S10 2.148(8) 3_666 ?
C86 F24 1.346(9) 3_666 ?
C86 F25 1.353(10) . ?
C86 F26 1.537(14) 3_666 ?
C86 F27 1.323(11) . ?
C86 F28 1.719(9) 3_666 ?
C86 F29 1.302(9) . ?
C86 S9 1.464(9) 3_666 ?
C86 S10 1.824(8) . ?
F24 F25 1.206(5) 3_666 ?
F24 F29 1.357(6) 3_666 ?
F26 F27 0.523(12) 3_666 ?
F27 F28 1.656(9) 3_666 ?
F28 F29 1.334(6) 3_666 ?
F29 S9 2.083(4) 3_666 ?
N1A N1A 1.830(8) 3_666 ?
N1A O21 1.558(7) 3_666 ?
N1A O23 1.800(8) 3_666 ?
N1A S9 2.021(5) 3_666 ?
N1A S9 1.563(5) . ?
N1A S10 1.570(5) . ?
N1A S10 1.603(5) 3_666 ?
O20 O21 1.261(6) 3_666 ?
O20 S9 1.421(4) . ?
O20 S10 1.844(4) 3_666 ?
O21 S9 1.295(4) 3_666 ?
O21 S10 1.439(4) . ?
O22 O23 0.647(6) 3_666 ?
O22 S9 1.700(6) 3_666 ?
O22 S10 1.450(6) . ?
O23 S9 1.439(5) . ?
O23 S10 1.018(6) 3_666 ?
S9 S10 0.5616(16) 3_666 ?
S11 O24 1.50(2) . ?
S11 C87 1.76(3) . ?
F30 C87 1.29(3) . ?
C87 F31 1.32(4) . ?

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
O1 Fe1 Cl1 92.74(5) . . ?
O1 Fe1 N2 83.16(7) . . ?
O1 Fe1 N4 95.95(7) . . ?
O1 Fe1 N7 88.75(7) . . ?
O1 Fe1 N9 170.88(7) . . ?
N2 Fe1 Cl1 109.10(5) . . ?
N4 Fe1 Cl1 93.69(5) . . ?
N4 Fe1 N2 157.20(7) . . ?
N4 Fe1 N7 82.88(7) . . ?
N4 Fe1 N9 75.08(7) . . ?
N7 Fe1 Cl1 176.39(5) . . ?
N7 Fe1 N2 74.33(7) . . ?
N7 Fe1 N9 88.51(7) . . ?
N9 Fe1 Cl1 89.52(5) . . ?
N9 Fe1 N2 104.44(7) . . ?
O2 Fe2 Cl1 91.82(6) . . ?
O2 Fe2 N5 169.53(7) . . ?
O2 Fe2 N10 90.88(8) . . ?
O2 Fe2 N13 94.24(7) . . ?
O2 Fe2 N15 84.96(7) . . ?
N5 Fe2 Cl1 92.74(5) . . ?
N5 Fe2 N15 102.98(7) . . ?
N10 Fe2 Cl1 176.73(6) . . ?
N10 Fe2 N5 84.91(7) . . ?
N10 Fe2 N13 84.40(7) . . ?
N10 Fe2 N15 73.89(7) . . ?
N13 Fe2 Cl1 97.23(5) . . ?
N13 Fe2 N5 75.84(7) . . ?
N13 Fe2 N15 158.25(7) . . ?
N15 Fe2 Cl1 104.51(5) . . ?
Fe2 Cl1 Fe1 90.33(2) . . ?
O3 S1 O4 118.17(14) . . ?
O3 S1 N16 109.73(13) . . ?
O3 S1 C49 103.94(14) . . ?
O4 S1 N16 115.84(14) . . ?
O4 S1 C49 104.15(15) . . ?
N16 S1 C49 102.84(14) . . ?
C29 O1 Fe1 127.36(14) . . ?
C29 O1 C50 105.85(18) . . ?
C50 O1 Fe1 125.52(14) . . ?
C69 O2 Fe2 122.8(2) . . ?
C69 O2 C73 108.1(3) . . ?
C73 O2 Fe2 128.1(2) . . ?
N6 N20 C5 120.71(18) . . ?
C12 N20 N6 111.68(18) . . ?
C12 N20 C5 127.24(19) . . ?
C3 N2 Fe1 114.40(14) . . ?
C3 N2 C8 116.55(18) . . ?
C8 N2 Fe1 126.44(14) . . ?
N11 N3 C13 118.10(19) . . ?
N11 N3 C15 111.67(18) . . ?
C15 N3 C13 130.2(2) . . ?
N11 N4 Fe1 133.86(15) . . ?
N11 N4 C23 109.86(18) . . ?
C23 N4 Fe1 113.07(14) . . ?
C8 N5 Fe2 126.77(14) . . ?
C10 N5 Fe2 112.18(14) . . ?
C10 N5 C8 117.46(19) . . ?
N7 N6 N20 105.83(17) . . ?
N6 N7 Fe1 133.13(15) . . ?
N6 N7 C4 110.49(18) . . ?
C4 N7 Fe1 115.55(14) . . ?
N12 N8 C14 119.2(2) . . ?
C11 N8 N12 111.66(19) . . ?
C11 N8 C14 128.4(2) . . ?
C25 N9 Fe1 127.14(15) . . ?
C34 N9 Fe1 113.40(14) . . ?
C34 N9 C25 117.59(19) . . ?
N14 N10 Fe2 132.71(16) . . ?
N14 N10 C30 110.35(19) . . ?
C30 N10 Fe2 116.82(15) . . ?
N4 N11 N3 106.22(18) . . ?
N13 N12 N8 106.26(19) . . ?
N12 N13 Fe2 135.19(16) . . ?
N12 N13 C18 109.75(19) . . ?
C18 N13 Fe2 112.09(14) . . ?
N10 N14 N1 105.81(19) . . ?
C25 N15 Fe2 126.71(15) . . ?
C46 N15 Fe2 112.39(15) . . ?
C46 N15 C25 116.7(2) . . ?
N14 N1 C28 119.1(2) . . ?
C39 N1 N14 111.88(19) . . ?
C39 N1 C28 128.9(2) . . ?
C68 O5 C67 107.1(3) . . ?
C3 C2 H2 120.7 . . ?
C16 C2 H2 120.7 . . ?
C16 C2 C3 118.5(2) . . ?
N2 C3 C2 124.7(2) . . ?
N2 C3 C4 115.61(19) . . ?
C2 C3 C4 119.5(2) . . ?
N7 C4 C3 119.48(19) . . ?
N7 C4 C12 107.39(19) . . ?
C12 C4 C3 132.7(2) . . ?
S1 N16 S2 121.03(16) . . ?
S1 N16 S11 137.3(3) . . ?
C9 C5 N20 117.5(2) . . ?
C31 C5 N20 119.0(2) . . ?
C31 C5 C9 123.5(2) . . ?
C9 C6 H6 119.0 . . ?
C20 C6 H6 119.0 . . ?
C20 C6 C9 122.0(2) . . ?
C16 C7 C8 119.0(2) . . ?
C19 C7 C8 118.5(2) . . ?
C19 C7 C16 122.5(2) . . ?
N2 C8 C7 121.8(2) . . ?
N5 C8 N2 116.76(18) . . ?
N5 C8 C7 121.43(19) . . ?
C5 C9 C6 116.9(2) . . ?
C5 C9 C42 122.1(2) . . ?
C6 C9 C42 121.0(2) . . ?
N5 C10 C18 115.82(19) . . ?
N5 C10 C26 124.1(2) . . ?
C26 C10 C18 120.0(2) . . ?
N8 C11 H11 127.8 . . ?
N8 C11 C18 104.3(2) . . ?
C18 C11 H11 127.8 . . ?
N20 C12 C4 104.61(19) . . ?
N20 C12 H12 127.7 . . ?
C4 C12 H12 127.7 . . ?
C17 C13 N3 119.0(2) . . ?
C17 C13 C35 123.6(2) . . ?
C35 C13 N3 117.3(2) . . ?
C32 C14 N8 119.5(2) . . ?
C33 C14 N8 117.0(2) . . ?
C33 C14 C32 123.5(2) . . ?
N3 C15 H15 127.9 . . ?
N3 C15 C23 104.1(2) . . ?
C23 C15 H15 127.9 . . ?
C2 C16 C7 119.0(2) . . ?
C2 C16 H16 120.5 . . ?
C7 C16 H16 120.5 . . ?
C13 C17 C37 116.4(2) . . ?
C13 C17 C1A 122.3(2) . . ?
C37 C17 C1A 121.3(2) . . ?
N13 C18 C10 119.8(2) . . ?
N13 C18 C11 108.0(2) . . ?
C11 C18 C10 131.9(2) . . ?
C7 C19 H19 120.1 . . ?
C26 C19 C7 119.7(2) . . ?
C26 C19 H19 120.1 . . ?
C6 C20 C48 120.3(2) . . ?
C36 C20 C6 118.6(2) . . ?
C36 C20 C48 121.1(2) . . ?
C22 C21 H21 119.2 . . ?
C22 C21 C33 121.6(2) . . ?
C33 C21 H21 119.2 . . ?
C21 C22 C24 119.0(2) . . ?
C21 C22 C53 120.2(3) . . ?
C24 C22 C53 120.8(3) . . ?
N4 C23 C15 108.1(2) . . ?
N4 C23 C34 119.00(19) . . ?
C15 C23 C34 132.8(2) . . ?
C22 C24 H24 119.0 . . ?
C22 C24 C32 122.0(2) . . ?
C32 C24 H24 119.0 . . ?
N9 C25 N15 116.1(2) . . ?
N9 C25 C41 121.4(2) . . ?
N15 C25 C41 122.4(2) . . ?
C10 C26 H26 120.9 . . ?
C19 C26 C10 118.1(2) . . ?
C19 C26 H26 120.9 . . ?
C28 C27 C43 116.4(3) . . ?
C28 C27 C56 122.1(2) . . ?
C43 C27 C56 121.5(3) . . ?
C27 C28 N1 118.6(3) . . ?
C27 C28 C63 123.8(2) . . ?
C63 C28 N1 117.6(2) . . ?
O1 C29 H29A 110.7 . . ?
O1 C29 H29B 110.7 . . ?
O1 C29 C54 105.1(2) . . ?
H29A C29 H29B 108.8 . . ?
C54 C29 H29A 110.7 . . ?
C54 C29 H29B 110.7 . . ?
N10 C30 C39 107.8(2) . . ?
N10 C30 C46 118.5(2) . . ?
C39 C30 C46 133.7(2) . . ?
C5 C31 C36 116.8(2) . . ?
C5 C31 C60 121.8(2) . . ?
C36 C31 C60 121.4(2) . . ?
C14 C32 C24 116.7(2) . . ?
C14 C32 C55 121.7(2) . . ?
C24 C32 C55 121.6(2) . . ?
C14 C33 C21 117.2(2) . . ?
C14 C33 C52 122.0(2) . . ?
C21 C33 C52 120.8(2) . . ?
N9 C34 C23 114.9(2) . . ?
N9 C34 C38 124.0(2) . . ?
C38 C34 C23 121.1(2) . . ?
C13 C35 C65 122.1(2) . . ?
C47 C35 C13 117.1(2) . . ?
C47 C35 C65 120.8(2) . . ?
C20 C36 C31 122.3(2) . . ?
C20 C36 H36 118.9 . . ?
C31 C36 H36 118.9 . . ?
C17 C37 H37 118.9 . . ?
C45 C37 C17 122.1(2) . . ?
C45 C37 H37 118.9 . . ?
C34 C38 H38 120.9 . . ?
C44 C38 C34 118.3(2) . . ?
C44 C38 H38 120.9 . . ?
N1 C39 C30 104.2(2) . . ?
N1 C39 H39 127.9 . . ?
C30 C39 H39 127.9 . . ?
C43 C40 C57 120.9(3) . . ?
C51 C40 C43 118.8(3) . . ?
C51 C40 C57 120.3(3) . . ?
C44 C41 C25 118.9(2) . . ?
C44 C41 C58 123.1(2) . . ?
C58 C41 C25 118.0(2) . . ?
C9 C42 H42A 109.5 . . ?
C9 C42 H42B 109.5 . . ?
C9 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C27 C43 H43 118.9 . . ?
C40 C43 C27 122.3(3) . . ?
C40 C43 H43 118.9 . . ?
C38 C44 C41 119.5(2) . . ?
C38 C44 H44 120.3 . . ?
C41 C44 H44 120.3 . . ?
C17 C1A H1AA 109.5 . . ?
C17 C1A H1AB 109.5 . . ?
C17 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C37 C45 C47 119.0(2) . . ?
C37 C45 C59 121.3(3) . . ?
C47 C45 C59 119.7(3) . . ?
N15 C46 C30 115.6(2) . . ?
N15 C46 C61 124.3(2) . . ?
C61 C46 C30 120.0(2) . . ?
C35 C47 H47 119.2 . . ?
C45 C47 C35 121.6(3) . . ?
C45 C47 H47 119.2 . . ?
C20 C48 H48A 109.5 . . ?
C20 C48 H48B 109.5 . . ?
C20 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
F2 C49 S1 111.0(2) . . ?
F3 C49 S1 110.8(2) . . ?
F3 C49 F2 108.4(3) . . ?
F3 C49 F4 108.6(2) . . ?
F4 C49 S1 110.1(2) . . ?
F4 C49 F2 107.8(3) . . ?
O1 C50 H50A 110.8 . . ?
O1 C50 H50B 110.8 . . ?
O1 C50 C62 104.5(2) . . ?
H50A C50 H50B 108.9 . . ?
C62 C50 H50A 110.8 . . ?
C62 C50 H50B 110.8 . . ?
C40 C51 H51 119.1 . . ?
C40 C51 C63 121.7(3) . . ?
C63 C51 H51 119.1 . . ?
C33 C52 H52A 109.5 . . ?
C33 C52 H52B 109.5 . . ?
C33 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C22 C53 H53A 109.5 . . ?
C22 C53 H53B 109.5 . . ?
C22 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C29 C54 H54A 110.8 . . ?
C29 C54 H54B 110.8 . . ?
C29 C54 C62 105.0(2) . . ?
H54A C54 H54B 108.8 . . ?
C62 C54 H54A 110.8 . . ?
C62 C54 H54B 110.8 . . ?
C32 C55 H55A 109.5 . . ?
C32 C55 H55B 109.5 . . ?
C32 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C27 C56 H56A 109.5 . . ?
C27 C56 H56B 109.5 . . ?
C27 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C40 C57 H57A 109.5 . . ?
C40 C57 H57B 109.5 . . ?
C40 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C41 C58 H58 120.3 . . ?
C61 C58 C41 119.4(3) . . ?
C61 C58 H58 120.3 . . ?
C45 C59 H59A 109.5 . . ?
C45 C59 H59B 109.5 . . ?
C45 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C31 C60 H60A 109.5 . . ?
C31 C60 H60B 109.5 . . ?
C31 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C46 C61 H61 120.7 . . ?
C58 C61 C46 118.6(2) . . ?
C58 C61 H61 120.7 . . ?
C50 C62 C54 104.8(2) . . ?
C50 C62 H62A 110.8 . . ?
C50 C62 H62B 110.8 . . ?
C54 C62 H62A 110.8 . . ?
C54 C62 H62B 110.8 . . ?
H62A C62 H62B 108.9 . . ?
C28 C63 C51 117.0(3) . . ?
C28 C63 C71 122.6(3) . . ?
C51 C63 C71 120.4(3) . . ?
F1 C64 F5 108.4(3) . . ?
F1 C64 S2 111.6(2) . . ?
F1 C64 F18 109.4(4) . . ?
F5 C64 S2 107.9(3) . . ?
F18 C64 F5 106.8(3) . . ?
F18 C64 S2 112.5(3) . . ?
C35 C65 H65A 109.5 . . ?
C35 C65 H65B 109.5 . . ?
C35 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H66A C66 H66B 109.0 . . ?
C70 C66 H66A 111.0 . . ?
C70 C66 H66B 111.0 . . ?
C70 C66 C73 103.6(3) . . ?
C73 C66 H66A 111.0 . . ?
C73 C66 H66B 111.0 . . ?
O5 C67 H67A 110.4 . . ?
O5 C67 H67B 110.4 . . ?
O5 C67 C78 106.6(4) . . ?
H67A C67 H67B 108.6 . . ?
C78 C67 H67A 110.4 . . ?
C78 C67 H67B 110.4 . . ?
O5 C68 H68A 109.9 . . ?
O5 C68 H68B 109.9 . . ?
O5 C68 C72 108.9(4) . . ?
H68A C68 H68B 108.3 . . ?
C72 C68 H68A 109.9 . . ?
C72 C68 H68B 109.9 . . ?
O2 C69 H69A 110.9 . . ?
O2 C69 H69B 110.9 . . ?
O2 C69 C70 104.1(3) . . ?
H69A C69 H69B 108.9 . . ?
C70 C69 H69A 110.9 . . ?
C70 C69 H69B 110.9 . . ?
C66 C70 C69 102.2(3) . . ?
C66 C70 H70A 111.3 . . ?
C66 C70 H70B 111.3 . . ?
C69 C70 H70A 111.3 . . ?
C69 C70 H70B 111.3 . . ?
H70A C70 H70B 109.2 . . ?
C63 C71 H71A 109.5 . . ?
C63 C71 H71B 109.5 . . ?
C63 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 H72A 111.6 . . ?
C68 C72 H72B 111.6 . . ?
H72A C72 H72B 109.4 . . ?
C78 C72 C68 100.8(5) . . ?
C78 C72 H72A 111.6 . . ?
C78 C72 H72B 111.6 . . ?
O2 C73 C66 105.0(3) . . ?
O2 C73 H73A 110.7 . . ?
O2 C73 H73B 110.7 . . ?
C66 C73 H73A 110.7 . . ?
C66 C73 H73B 110.7 . . ?
H73A C73 H73B 108.8 . . ?
H74A C74 H74B 108.8 . . ?
C75 C74 H74A 110.7 . . ?
C75 C74 H74B 110.7 . . ?
C75 C74 C77 105.3(4) . . ?
C77 C74 H74A 110.7 . . ?
C77 C74 H74B 110.7 . . ?
C74 C75 H75A 110.6 . . ?
C74 C75 H75B 110.6 . . ?
C74 C75 C76 105.9(4) . . ?
H75A C75 H75B 108.7 . . ?
C76 C75 H75A 110.6 . . ?
C76 C75 H75B 110.6 . . ?
C75 C76 H76A 110.7 . . ?
C75 C76 H76B 110.7 . . ?
H76A C76 H76B 108.8 . . ?
O8 C76 C75 105.2(4) . . ?
O8 C76 H76A 110.7 . . ?
O8 C76 H76B 110.7 . . ?
C74 C77 H77A 111.2 . . ?
C74 C77 H77B 111.2 . . ?
H77A C77 H77B 109.1 . . ?
O8 C77 C74 102.8(5) . . ?
O8 C77 H77A 111.2 . . ?
O8 C77 H77B 111.2 . . ?
C76 O8 C77 112.1(4) . . ?
C67 C78 H78A 110.4 . . ?
C67 C78 H78B 110.4 . . ?
C72 C78 C67 106.8(4) . . ?
C72 C78 H78A 110.4 . . ?
C72 C78 H78B 110.4 . . ?
H78A C78 H78B 108.6 . . ?
N16 S2 C64 97.79(17) . . ?
O6 S2 N16 117.17(17) . . ?
O6 S2 C64 104.88(18) . . ?
O7 S2 N16 114.4(2) . . ?
O7 S2 O6 113.5(2) . . ?
O7 S2 C64 106.7(2) . . ?
O9 S3 N17 108.2(4) . . ?
O9 S3 C80 104.6(5) . . ?
N17 S3 C80 104.1(4) . . ?
O12 S3 O9 119.1(4) . . ?
O12 S3 N17 115.2(3) . . ?
O12 S3 C80 103.9(4) . . ?
O10 S4 O11 119.9(6) . . ?
O10 S4 C79 102.7(5) . . ?
O10 S4 N18 109.1(7) . . ?
O11 S4 C79 104.0(3) . . ?
O11 S4 N18 115.6(3) . . ?
N18 S4 C79 103.0(3) . . ?
S6 N17 S3 123.3(3) . . ?
F6 C79 S4 111.0(4) . . ?
F6 C79 F9 107.6(6) . . ?
F7 C79 S4 112.7(5) . . ?
F7 C79 F6 108.5(5) . . ?
F7 C79 F9 108.0(5) . . ?
F9 C79 S4 108.9(5) . . ?
F8 C80 S3 112.1(5) . . ?
F8 C80 F10 107.9(8) . . ?
F10 C80 S3 110.1(5) . . ?
F11 C80 S3 110.0(7) . . ?
F11 C80 F8 108.6(6) . . ?
F11 C80 F10 108.0(8) . . ?
O13 S5 O15 118.6(3) . . ?
O13 S5 C81 103.1(3) . . ?
O13 S5 N18 117.2(3) . . ?
O15 S5 C81 102.0(4) . . ?
O15 S5 N18 108.8(3) . . ?
N18 S5 C81 104.9(3) . . ?
N17 S6 C82 103.0(4) . . ?
O14 S6 N17 116.7(3) . . ?
O14 S6 C82 104.3(4) . . ?
O16 S6 N17 107.2(3) . . ?
O16 S6 O14 119.4(3) . . ?
O16 S6 C82 104.1(6) . . ?
F12 C81 S5 110.9(4) . . ?
F12 C81 F17 105.2(7) . . ?
F13 C81 S5 112.0(6) . . ?
F13 C81 F12 109.9(7) . . ?
F13 C81 F17 107.6(6) . . ?
F17 C81 S5 110.9(6) . . ?
F14 C82 S6 106.9(9) . . ?
F14 C82 F15 109.9(11) . . ?
F14 C82 F16 114.5(11) . . ?
F15 C82 S6 107.4(8) . . ?
F15 C82 F16 110.3(13) . . ?
F16 C82 S6 107.6(11) . . ?
S5 N18 S4 123.6(3) . . ?
C84 C83 F19 175(4) 3_676 . ?
C84 C83 F1A 96(3) 3_676 3_676 ?
C84 C83 F20 72(3) 3_676 . ?
C84 C83 F21 111(3) 3_676 3_676 ?
C84 C83 F22 68(3) 3_676 . ?
C84 C83 F23 27(2) 3_676 3_676 ?
C84 C83 S7 70(3) 3_676 . ?
C84 C83 S8 63(3) 3_676 3_676 ?
F19 C83 F20 109.5(10) . . ?
F19 C83 F22 107.5(9) . . ?
F19 C83 F23 151.6(9) . 3_676 ?
F19 C83 S7 112.7(8) . . ?
F19 C83 S8 119.3(8) . 3_676 ?
F1A C83 F19 79.3(8) 3_676 . ?
F1A C83 F20 124.3(10) 3_676 . ?
F1A C83 F22 29.2(5) 3_676 . ?
F1A C83 F23 94.1(8) 3_676 3_676 ?
F1A C83 S7 114.7(9) 3_676 . ?
F1A C83 S8 107.8(9) 3_676 3_676 ?
F20 C83 F22 106.2(10) . . ?
F20 C83 F23 52.0(6) . 3_676 ?
F20 C83 S7 111.6(8) . . ?
F20 C83 S8 113.2(8) . 3_676 ?
F21 C83 F19 71.9(8) 3_676 . ?
F21 C83 F1A 138.2(11) 3_676 3_676 ?
F21 C83 F20 45.7(6) 3_676 . ?
F21 C83 F22 143.4(11) 3_676 . ?
F21 C83 F23 97.0(8) 3_676 3_676 ?
F21 C83 S7 104.3(8) 3_676 . ?
F21 C83 S8 112.6(8) 3_676 3_676 ?
F22 C83 F23 65.7(6) . 3_676 ?
F22 C83 S7 109.1(9) . . ?
F22 C83 S8 99.7(8) . 3_676 ?
F23 C83 S7 95.2(6) 3_676 . ?
F23 C83 S8 89.0(5) 3_676 3_676 ?
S7 C83 S8 9.8(3) . 3_676 ?
C83 C84 F19 4(3) 3_676 3_676 ?
C83 C84 F1A 66(3) 3_676 . ?
C83 C84 F20 90(3) 3_676 3_676 ?
C83 C84 F21 52(3) 3_676 . ?
C83 C84 F22 95(3) 3_676 3_676 ?
C83 C84 F23 146(3) 3_676 . ?
C83 C84 S7 97(3) 3_676 3_676 ?
C83 C84 S8 106(3) 3_676 . ?
F19 C84 S7 99.3(6) 3_676 3_676 ?
F19 C84 S8 107.5(6) 3_676 . ?
F1A C84 F19 62.5(6) . 3_676 ?
F1A C84 F21 111.0(9) . . ?
F1A C84 F23 108.0(8) . . ?
F1A C84 S7 114.8(7) . 3_676 ?
F1A C84 S8 111.4(7) . . ?
F20 C84 F19 91.4(7) 3_676 3_676 ?
F20 C84 F1A 120.9(9) 3_676 . ?
F20 C84 F21 44.0(5) 3_676 . ?
F20 C84 F23 63.1(6) 3_676 . ?
F20 C84 S7 121.5(8) 3_676 3_676 ?
F20 C84 S8 127.3(8) 3_676 . ?
F21 C84 F19 54.5(5) . 3_676 ?
F21 C84 F23 107.0(7) . . ?
F21 C84 S7 100.6(7) . 3_676 ?
F21 C84 S8 111.5(7) . . ?
F22 C84 F19 90.9(7) 3_676 3_676 ?
F22 C84 F1A 29.4(4) 3_676 . ?
F22 C84 F20 116.6(9) 3_676 3_676 ?
F22 C84 F21 130.8(9) 3_676 . ?
F22 C84 F23 80.5(7) 3_676 . ?
F22 C84 S7 120.5(8) 3_676 3_676 ?
F22 C84 S8 111.9(8) 3_676 . ?
F23 C84 F19 144.4(7) . 3_676 ?
F23 C84 S7 115.0(7) . 3_676 ?
F23 C84 S8 107.8(6) . . ?
S7 C84 S8 11.2(3) 3_676 . ?
C83 F19 C84 1.1(9) . 3_676 ?
C83 F19 F1A 47.7(7) . 3_676 ?
C83 F19 F21 47.9(6) . 3_676 ?
F1A F19 C84 46.6(4) 3_676 3_676 ?
F21 F19 C84 48.7(4) 3_676 3_676 ?
F21 F19 F1A 91.1(4) 3_676 3_676 ?
C83 F1A C84 17.9(8) 3_676 . ?
C83 F1A F19 53.0(7) 3_676 3_676 ?
C84 F1A F19 70.9(6) . 3_676 ?
F22 F1A C83 86.3(13) 3_676 3_676 ?
F22 F1A C84 69.0(13) 3_676 . ?
F22 F1A F19 136.9(16) 3_676 3_676 ?
C83 F20 F23 78.1(7) . 3_676 ?
C84 F20 C83 17.8(8) 3_676 . ?
C84 F20 F23 61.5(6) 3_676 3_676 ?
F21 F20 C83 55.5(6) 3_676 . ?
F21 F20 C84 71.0(6) 3_676 3_676 ?
F21 F20 F23 132.3(5) 3_676 3_676 ?
C83 F21 C84 16.7(9) 3_676 . ?
C83 F21 F19 60.2(7) 3_676 3_676 ?
C84 F21 F19 76.8(5) . 3_676 ?
F20 F21 C83 78.9(7) 3_676 3_676 ?
F20 F21 C84 65.0(6) 3_676 . ?
F20 F21 F19 126.3(5) 3_676 3_676 ?
C83 F22 F23 67.7(6) . 3_676 ?
C84 F22 C83 17.7(8) 3_676 . ?
C84 F22 F23 52.6(6) 3_676 3_676 ?
F1A F22 C83 64.5(13) 3_676 . ?
F1A F22 C84 81.6(13) 3_676 3_676 ?
F1A F22 F23 130.4(16) 3_676 3_676 ?
C84 F23 C83 7.8(7) . 3_676 ?
C84 F23 F20 55.4(5) . 3_676 ?
C84 F23 F22 46.9(5) . 3_676 ?
F20 F23 C83 49.9(5) 3_676 3_676 ?
F20 F23 F22 88.3(4) 3_676 3_676 ?
F22 F23 C83 46.6(5) 3_676 3_676 ?
N19 N19 S8 52.8(3) 3_676 3_676 ?
O17 N19 N19 128.0(5) 3_676 3_676 ?
O17 N19 S7 65.5(4) 3_676 3_676 ?
O17 N19 S7 167.9(5) 3_676 . ?
O17 N19 S8 55.2(3) 3_676 . ?
O17 N19 S8 174.5(4) 3_676 3_676 ?
S7 N19 N19 64.1(4) 3_676 3_676 ?
S7 N19 N19 50.9(4) . 3_676 ?
S7 N19 S7 115.0(4) 3_676 . ?
S7 N19 S8 116.4(5) 3_676 3_676 ?
S7 N19 S8 6.9(4) . 3_676 ?
S7 N19 S8 12.0(4) 3_676 . ?
S8 N19 N19 73.2(4) . 3_676 ?
S8 N19 S7 123.5(5) . . ?
S8 N19 S8 126.0(3) . 3_676 ?
N19 O17 O18 138.2(4) 3_676 3_676 ?
N19 O17 S7 61.6(3) 3_676 . ?
N19 O17 S8 75.0(3) 3_676 3_676 ?
O18 O17 S7 78.0(3) 3_676 . ?
S8 O17 O18 63.7(3) 3_676 3_676 ?
S8 O17 S7 15.0(3) 3_676 . ?
O17 O18 S7 52.2(3) 3_676 3_676 ?
O17 O18 S8 57.0(3) 3_676 . ?
S8 O18 S7 6.2(4) . 3_676 ?
O1A O19 S7 70.5(5) 3_676 3_676 ?
O1A O19 S8 59.6(5) 3_676 . ?
S8 O19 S7 14.4(3) . 3_676 ?
O19 O1A S7 78.1(6) 3_676 . ?
O19 O1A S8 86.6(6) 3_676 3_676 ?
S8 O1A S7 13.4(4) 3_676 . ?
C83 S7 S7 106.3(5) . 3_676 ?
C84 S7 C83 12.8(6) 3_676 . ?
C84 S7 O18 96.5(5) 3_676 3_676 ?
C84 S7 S7 117.4(5) 3_676 3_676 ?
N19 S7 C83 106.4(5) 3_676 . ?
N19 S7 C83 101.4(5) . . ?
N19 S7 C84 119.0(5) 3_676 3_676 ?
N19 S7 C84 107.8(4) . 3_676 ?
N19 S7 N19 65.0(4) 3_676 . ?
N19 S7 O17 52.9(3) 3_676 . ?
N19 S7 O18 102.1(4) 3_676 3_676 ?
N19 S7 O18 155.7(5) . 3_676 ?
N19 S7 O19 126.0(6) 3_676 3_676 ?
N19 S7 O1A 150.2(6) 3_676 . ?
N19 S7 S7 35.2(3) 3_676 3_676 ?
N19 S7 S7 29.79(19) . 3_676 ?
O17 S7 C83 106.1(6) . . ?
O17 S7 C84 111.4(6) . 3_676 ?
O17 S7 N19 116.7(5) . . ?
O17 S7 O18 49.8(3) . 3_676 ?
O17 S7 O19 130.8(5) . 3_676 ?
O17 S7 O1A 119.9(4) . . ?
O17 S7 S7 87.4(4) . 3_676 ?
O18 S7 C83 102.1(5) 3_676 . ?
O18 S7 S7 134.0(5) 3_676 3_676 ?
O19 S7 C83 117.7(6) 3_676 . ?
O19 S7 C84 107.7(6) 3_676 3_676 ?
O19 S7 N19 76.6(4) 3_676 . ?
O19 S7 O18 97.9(3) 3_676 3_676 ?
O19 S7 S7 100.0(5) 3_676 3_676 ?
O1A S7 C83 103.3(6) . . ?
O1A S7 C84 90.7(6) . 3_676 ?
O1A S7 N19 106.9(5) . . ?
O1A S7 O18 73.5(3) . 3_676 ?
O1A S7 O19 31.4(3) . 3_676 ?
O1A S7 S7 131.4(6) . 3_676 ?
S8 S7 C83 113(2) 3_676 . ?
S8 S7 C84 103(2) 3_676 3_676 ?
S8 S7 N19 117(2) 3_676 3_676 ?
S8 S7 N19 142(2) 3_676 . ?
S8 S7 O17 70(2) 3_676 . ?
S8 S7 O18 24.9(18) 3_676 3_676 ?
S8 S7 O19 72.9(19) 3_676 3_676 ?
S8 S7 O1A 50.2(19) 3_676 . ?
S8 S7 S7 139(2) 3_676 3_676 ?
C84 S8 C83 11.3(5) . 3_676 ?
C84 S8 N19 91.6(4) . 3_676 ?
N19 S8 C83 85.7(4) 3_676 3_676 ?
N19 S8 C83 91.3(4) . 3_676 ?
N19 S8 C84 102.6(4) . . ?
N19 S8 N19 54.0(3) . 3_676 ?
O17 S8 C83 100.7(5) 3_676 3_676 ?
O17 S8 C84 108.7(5) 3_676 . ?
O17 S8 N19 49.8(3) 3_676 . ?
O17 S8 N19 103.6(4) 3_676 3_676 ?
O17 S8 O18 59.3(3) 3_676 . ?
O17 S8 O19 146.1(6) 3_676 . ?
O18 S8 C83 107.4(5) . 3_676 ?
O18 S8 C84 104.1(5) . . ?
O18 S8 N19 108.8(5) . . ?
O18 S8 N19 159.6(5) . 3_676 ?
O19 S8 C83 111.0(5) . 3_676 ?
O19 S8 C84 104.5(5) . . ?
O19 S8 N19 68.5(3) . 3_676 ?
O19 S8 N19 116.2(4) . . ?
O19 S8 O18 118.5(4) . . ?
O1A S8 C83 102.7(6) 3_676 3_676 ?
O1A S8 C84 92.2(6) 3_676 . ?
O1A S8 N19 149.8(6) 3_676 . ?
O1A S8 N19 100.0(5) 3_676 3_676 ?
O1A S8 O17 147.8(5) 3_676 3_676 ?
O1A S8 O18 92.5(4) 3_676 . ?
O1A S8 O19 33.8(3) 3_676 . ?
S7 S8 C83 57(2) 3_676 3_676 ?
S7 S8 C84 66(2) 3_676 . ?
S7 S8 N19 51(2) 3_676 . ?
S7 S8 N19 31.4(19) 3_676 3_676 ?
S7 S8 O17 95(2) 3_676 3_676 ?
S7 S8 O18 149(2) 3_676 . ?
S7 S8 O19 93(2) 3_676 . ?
S7 S8 O1A 116(2) 3_676 3_676 ?
C86 C85 F24 80.1(18) 3_666 . ?
C86 C85 F25 46.1(17) 3_666 3_666 ?
C86 C85 F26 105(2) 3_666 . ?
C86 C85 F27 122(2) 3_666 3_666 ?
C86 C85 F28 140(2) 3_666 . ?
C86 C85 F29 88(2) 3_666 3_666 ?
C86 C85 S9 36.5(17) 3_666 . ?
C86 C85 S10 43.0(17) 3_666 3_666 ?
F24 C85 F25 46.3(3) . 3_666 ?
F24 C85 S9 110.4(5) . . ?
F24 C85 S10 121.4(5) . 3_666 ?
F25 C85 S9 82.6(4) 3_666 . ?
F25 C85 S10 87.2(4) 3_666 3_666 ?
F26 C85 F24 108.5(8) . . ?
F26 C85 F25 87.0(7) . 3_666 ?
F26 C85 S9 112.4(8) . . ?
F26 C85 S10 100.3(7) . 3_666 ?
F27 C85 F24 118.6(10) 3_666 . ?
F27 C85 F25 106.2(8) 3_666 3_666 ?
F27 C85 F26 19.8(9) 3_666 . ?
F27 C85 F28 89.8(8) 3_666 . ?
F27 C85 F29 150.0(10) 3_666 3_666 ?
F27 C85 S9 119.0(9) 3_666 . ?
F27 C85 S10 105.8(8) 3_666 3_666 ?
F28 C85 F24 107.1(7) . . ?
F28 C85 F25 153.1(7) . 3_666 ?
F28 C85 F26 109.5(7) . . ?
F28 C85 S9 108.7(6) . . ?
F28 C85 S10 109.4(5) . 3_666 ?
F29 C85 F24 63.5(5) 3_666 . ?
F29 C85 F25 95.5(6) 3_666 3_666 ?
F29 C85 F26 163.9(9) 3_666 . ?
F29 C85 F28 62.9(5) 3_666 . ?
F29 C85 S9 83.7(5) 3_666 . ?
F29 C85 S10 95.6(5) 3_666 3_666 ?
S9 C85 S10 13.31(10) . 3_666 ?
C85 C86 F24 79.2(18) 3_666 3_666 ?
C85 C86 F25 119(2) 3_666 . ?
C85 C86 F26 57.2(19) 3_666 3_666 ?
C85 C86 F27 39.7(17) 3_666 . ?
C85 C86 F28 29.9(18) 3_666 3_666 ?
C85 C86 F29 70.6(19) 3_666 . ?
C85 C86 S9 132(2) 3_666 3_666 ?
C85 C86 S10 127(2) 3_666 . ?
F24 C86 F25 53.1(4) 3_666 . ?
F24 C86 F26 97.8(7) 3_666 3_666 ?
F24 C86 F28 87.9(5) 3_666 3_666 ?
F24 C86 S9 136.9(7) 3_666 3_666 ?
F24 C86 S10 150.5(6) 3_666 . ?
F25 C86 F26 90.9(7) . 3_666 ?
F25 C86 F28 139.5(6) . 3_666 ?
F25 C86 S9 108.8(6) . 3_666 ?
F25 C86 S10 111.5(5) . . ?
F26 C86 F28 83.6(6) 3_666 3_666 ?
F26 C86 S10 108.1(6) 3_666 . ?
F27 C86 F24 98.5(7) . 3_666 ?
F27 C86 F25 106.8(8) . . ?
F27 C86 F26 19.2(6) . 3_666 ?
F27 C86 F28 64.4(6) . 3_666 ?
F27 C86 S9 124.7(8) . 3_666 ?
F27 C86 S10 110.7(7) . . ?
F28 C86 S10 108.3(5) 3_666 . ?
F29 C86 F24 61.6(4) . 3_666 ?
F29 C86 F25 107.6(7) . . ?
F29 C86 F26 126.9(7) . 3_666 ?
F29 C86 F27 110.3(8) . . ?
F29 C86 F28 50.1(4) . 3_666 ?
F29 C86 S9 97.6(6) . 3_666 ?
F29 C86 S10 109.9(6) . . ?
S9 C86 F26 123.3(7) 3_666 3_666 ?
S9 C86 F28 107.6(6) 3_666 3_666 ?
S9 C86 S10 15.16(14) 3_666 . ?
C85 F24 C86 20.7(4) . 3_666 ?
C85 F24 F29 54.2(5) . 3_666 ?
C86 F24 F29 57.6(5) 3_666 3_666 ?
F25 F24 C85 80.1(4) 3_666 . ?
F25 F24 C86 63.8(4) 3_666 3_666 ?
F25 F24 F29 113.4(4) 3_666 3_666 ?
C86 F25 C85 14.9(5) . 3_666 ?
F24 F25 C85 53.6(4) 3_666 3_666 ?
F24 F25 C86 63.1(4) 3_666 . ?
C85 F26 C86 17.6(5) . 3_666 ?
F27 F26 C85 40.5(19) 3_666 . ?
F27 F26 C86 57(2) 3_666 3_666 ?
C85 F27 C86 17.9(6) 3_666 . ?
C85 F27 F28 53.0(6) 3_666 3_666 ?
C86 F27 F28 69.4(5) . 3_666 ?
F26 F27 C85 120(3) 3_666 3_666 ?
F26 F27 C86 104(3) 3_666 . ?
F26 F27 F28 171(3) 3_666 3_666 ?
C85 F28 C86 10.5(6) . 3_666 ?
C85 F28 F27 37.2(6) . 3_666 ?
C85 F28 F29 55.1(5) . 3_666 ?
F27 F28 C86 46.1(4) 3_666 3_666 ?
F29 F28 C86 48.5(3) 3_666 3_666 ?
F29 F28 F27 91.6(5) 3_666 3_666 ?
C85 F29 C86 21.7(4) 3_666 . ?
C85 F29 F24 62.3(5) 3_666 3_666 ?
C85 F29 F28 62.0(5) 3_666 3_666 ?
C85 F29 S9 60.4(4) 3_666 3_666 ?
C86 F29 F24 60.8(5) . 3_666 ?
C86 F29 F28 81.4(5) . 3_666 ?
C86 F29 S9 44.2(4) . 3_666 ?
F24 F29 S9 96.6(3) 3_666 3_666 ?
F28 F29 F24 105.7(4) 3_666 3_666 ?
F28 F29 S9 95.2(3) 3_666 3_666 ?
N1A N1A S9 47.6(2) 3_666 3_666 ?
O21 N1A N1A 98.1(4) 3_666 3_666 ?
O21 N1A O23 149.7(4) 3_666 3_666 ?
O21 N1A S9 129.4(3) 3_666 3_666 ?
O21 N1A S9 49.0(2) 3_666 . ?
O21 N1A S10 139.7(4) 3_666 . ?
O21 N1A S10 54.1(2) 3_666 3_666 ?
O23 N1A N1A 89.8(4) 3_666 3_666 ?
O23 N1A S9 43.8(2) 3_666 3_666 ?
S9 N1A N1A 72.6(3) . 3_666 ?
S9 N1A O23 158.2(3) . 3_666 ?
S9 N1A S9 120.2(2) . 3_666 ?
S9 N1A S10 20.38(9) . 3_666 ?
S9 N1A S10 127.6(3) . . ?
S10 N1A N1A 53.9(2) 3_666 3_666 ?
S10 N1A N1A 55.6(3) . 3_666 ?
S10 N1A O23 34.3(2) . 3_666 ?
S10 N1A O23 143.5(3) 3_666 3_666 ?
S10 N1A S9 101.0(2) 3_666 3_666 ?
S10 N1A S9 10.77(12) . 3_666 ?
S10 N1A S10 109.6(3) . 3_666 ?
O21 O20 S9 57.3(3) 3_666 . ?
O21 O20 S10 51.1(2) 3_666 3_666 ?
S9 O20 S10 13.09(13) . 3_666 ?
O20 O21 N1A 117.4(4) 3_666 3_666 ?
O20 O21 S9 67.6(3) 3_666 3_666 ?
O20 O21 S10 85.9(3) 3_666 . ?
S9 O21 N1A 65.7(3) 3_666 3_666 ?
S9 O21 S10 22.94(10) 3_666 . ?
S10 O21 N1A 64.5(2) . 3_666 ?
O23 O22 S9 55.8(8) 3_666 3_666 ?
O23 O22 S10 37.7(7) 3_666 . ?
S10 O22 S9 18.44(12) . 3_666 ?
O22 O23 N1A 169.4(12) 3_666 3_666 ?
O22 O23 S9 102.4(10) 3_666 . ?
O22 O23 S10 119.5(11) 3_666 3_666 ?
S9 O23 N1A 76.3(3) . 3_666 ?
S10 O23 N1A 60.4(4) 3_666 3_666 ?
S10 O23 S9 17.6(2) 3_666 . ?
C85 S9 F29 35.9(3) . 3_666 ?
C85 S9 N1A 102.0(3) . 3_666 ?
C86 S9 C85 11.3(5) 3_666 . ?
C86 S9 F29 38.3(4) 3_666 3_666 ?
C86 S9 N1A 93.0(4) 3_666 . ?
C86 S9 N1A 100.3(4) 3_666 3_666 ?
C86 S9 O22 108.7(4) 3_666 3_666 ?
N1A S9 C85 103.6(3) . . ?
N1A S9 F29 116.0(2) . 3_666 ?
N1A S9 F29 137.9(2) 3_666 3_666 ?
N1A S9 N1A 59.8(2) . 3_666 ?
N1A S9 O22 138.6(3) . 3_666 ?
O20 S9 C85 104.2(4) . . ?
O20 S9 C86 104.3(4) . 3_666 ?
O20 S9 F29 68.4(2) . 3_666 ?
O20 S9 N1A 153.1(3) . 3_666 ?
O20 S9 N1A 107.9(3) . . ?
O20 S9 O22 100.5(3) . 3_666 ?
O20 S9 O23 117.5(3) . . ?
O21 S9 C85 146.1(4) 3_666 . ?
O21 S9 C86 137.4(4) 3_666 3_666 ?
O21 S9 F29 117.6(3) 3_666 3_666 ?
O21 S9 N1A 65.3(3) 3_666 . ?
O21 S9 N1A 99.0(3) 3_666 3_666 ?
O21 S9 O20 55.1(3) 3_666 . ?
O21 S9 O22 111.5(3) 3_666 3_666 ?
O21 S9 O23 108.8(3) 3_666 . ?
O22 S9 C85 97.8(4) 3_666 . ?
O22 S9 F29 102.1(3) 3_666 3_666 ?
O22 S9 N1A 81.4(3) 3_666 3_666 ?
O23 S9 C85 104.7(4) . . ?
O23 S9 C86 113.8(4) . 3_666 ?
O23 S9 F29 119.9(3) . 3_666 ?
O23 S9 N1A 117.0(3) . . ?
O23 S9 N1A 59.9(3) . 3_666 ?
O23 S9 O22 21.8(3) . 3_666 ?
S10 S9 C85 118.3(5) 3_666 . ?
S10 S9 C86 121.9(6) 3_666 3_666 ?
S10 S9 F29 148.0(5) 3_666 3_666 ?
S10 S9 N1A 83.9(4) 3_666 . ?
S10 S9 N1A 31.5(4) 3_666 3_666 ?
S10 S9 O20 131.9(5) 3_666 . ?
S10 S9 O21 93.1(4) 3_666 3_666 ?
S10 S9 O22 54.7(4) 3_666 3_666 ?
S10 S9 O23 33.3(4) 3_666 . ?
C86 S10 C85 10.4(4) . 3_666 ?
C86 S10 O20 76.8(3) . 3_666 ?
N1A S10 C85 89.4(3) 3_666 3_666 ?
N1A S10 C85 106.1(3) . 3_666 ?
N1A S10 C86 79.4(3) 3_666 . ?
N1A S10 C86 105.2(4) . . ?
N1A S10 N1A 70.4(3) . 3_666 ?
N1A S10 O20 157.9(3) . 3_666 ?
N1A S10 O20 88.6(2) 3_666 3_666 ?
O20 S10 C85 79.8(3) 3_666 3_666 ?
O21 S10 C85 111.2(3) . 3_666 ?
O21 S10 C86 103.3(3) . . ?
O21 S10 N1A 116.9(3) . . ?
O21 S10 N1A 61.3(3) . 3_666 ?
O21 S10 O20 43.0(2) . 3_666 ?
O21 S10 O22 118.7(4) . . ?
O22 S10 C85 93.1(4) . 3_666 ?
O22 S10 C86 103.1(4) . . ?
O22 S10 N1A 107.6(3) . . ?
O22 S10 N1A 177.2(3) . 3_666 ?
O22 S10 O20 93.1(3) . 3_666 ?
O23 S10 C85 104.4(4) 3_666 3_666 ?
O23 S10 C86 114.7(5) 3_666 . ?
O23 S10 N1A 154.8(4) 3_666 3_666 ?
O23 S10 N1A 85.3(4) 3_666 . ?
O23 S10 O20 114.3(4) 3_666 3_666 ?
O23 S10 O21 128.9(4) 3_666 . ?
O23 S10 O22 22.8(4) 3_666 . ?
S9 S10 C85 48.4(4) 3_666 3_666 ?
S9 S10 C86 43.0(5) 3_666 . ?
S9 S10 N1A 137.8(5) 3_666 . ?
S9 S10 N1A 75.7(4) 3_666 3_666 ?
S9 S10 O20 35.0(4) 3_666 3_666 ?
S9 S10 O21 63.9(4) 3_666 . ?
S9 S10 O22 106.8(5) 3_666 . ?
S9 S10 O23 129.1(6) 3_666 3_666 ?
N16 S11 C87 101.2(10) . . ?
O7 S11 N16 125.8(5) . . ?
O7 S11 O24 94.7(11) . . ?
O7 S11 C87 112.2(10) . . ?
O24 S11 N16 119.7(9) . . ?
O24 S11 C87 101.2(13) . . ?
F1 C87 S11 108.4(17) . . ?
F30 C87 F1 108(2) . . ?
F30 C87 S11 113(2) . . ?
F30 C87 F31 117(3) . . ?
F31 C87 F1 93(2) . . ?
F31 C87 S11 115(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C29 C54 -132.0(2) . . . . ?
Fe1 O1 C50 C62 128.6(2) . . . . ?
Fe1 N2 C3 C2 -165.87(17) . . . . ?
Fe1 N2 C3 C4 8.3(2) . . . . ?
Fe1 N2 C8 N5 -21.5(3) . . . . ?
Fe1 N2 C8 C7 157.18(16) . . . . ?
Fe1 N4 N11 N3 -157.66(17) . . . . ?
Fe1 N4 C23 C15 162.70(16) . . . . ?
Fe1 N4 C23 C34 -15.4(3) . . . . ?
Fe1 N7 C4 C3 -2.3(2) . . . . ?
Fe1 N7 C4 C12 171.18(14) . . . . ?
Fe1 N9 C25 N15 -23.3(3) . . . . ?
Fe1 N9 C25 C41 157.2(2) . . . . ?
Fe1 N9 C34 C23 16.2(2) . . . . ?
Fe1 N9 C34 C38 -163.7(2) . . . . ?
Fe2 O2 C69 C70 147.0(2) . . . . ?
Fe2 O2 C73 C66 -170.5(2) . . . . ?
Fe2 N5 C8 N2 -33.0(3) . . . . ?
Fe2 N5 C8 C7 148.27(17) . . . . ?
Fe2 N5 C10 C18 19.0(2) . . . . ?
Fe2 N5 C10 C26 -156.81(18) . . . . ?
Fe2 N10 N14 N1 175.48(17) . . . . ?
Fe2 N10 C30 C39 -176.38(18) . . . . ?
Fe2 N10 C30 C46 3.5(3) . . . . ?
Fe2 N13 C18 C10 -10.3(2) . . . . ?
Fe2 N13 C18 C11 164.01(15) . . . . ?
Fe2 N15 C25 N9 -31.2(3) . . . . ?
Fe2 N15 C25 C41 148.3(2) . . . . ?
Fe2 N15 C46 C30 18.4(3) . . . . ?
Fe2 N15 C46 C61 -158.2(3) . . . . ?
S1 N16 S2 O6 -49.6(2) . . . . ?
S1 N16 S2 O7 86.9(3) . . . . ?
S1 N16 S2 C64 -160.75(19) . . . . ?
S1 N16 S11 O7 18.1(9) . . . . ?
S1 N16 S11 O24 140.0(12) . . . . ?
S1 N16 S11 C87 -110.1(10) . . . . ?
O1 C29 C54 C62 -18.0(3) . . . . ?
O1 C50 C62 C54 26.7(3) . . . . ?
F1 C64 S2 N16 67.1(3) . . . . ?
F1 C64 S2 O6 -53.8(3) . . . . ?
F1 C64 S2 O7 -174.5(3) . . . . ?
O2 C69 C70 C66 39.1(4) . . . . ?
N20 N6 N7 Fe1 -168.86(15) . . . . ?
N20 N6 N7 C4 0.0(2) . . . . ?
N20 C5 C9 C6 -178.4(2) . . . . ?
N20 C5 C9 C42 1.0(3) . . . . ?
N20 C5 C31 C36 177.9(2) . . . . ?
N20 C5 C31 C60 -1.2(4) . . . . ?
N2 C3 C4 N7 -4.3(3) . . . . ?
N2 C3 C4 C12 -175.8(2) . . . . ?
O3 S1 N16 S2 152.82(17) . . . . ?
O3 S1 N16 S11 179.1(4) . . . . ?
O3 S1 C49 F2 57.1(2) . . . . ?
O3 S1 C49 F3 177.6(2) . . . . ?
O3 S1 C49 F4 -62.2(3) . . . . ?
N3 C13 C17 C37 -174.7(2) . . . . ?
N3 C13 C17 C1A 5.7(4) . . . . ?
N3 C13 C35 C47 174.4(2) . . . . ?
N3 C13 C35 C65 -7.0(4) . . . . ?
N3 C15 C23 N4 -0.1(3) . . . . ?
N3 C15 C23 C34 177.6(2) . . . . ?
N4 C23 C34 N9 -0.9(3) . . . . ?
N4 C23 C34 C38 179.0(2) . . . . ?
N5 C10 C18 N13 -6.4(3) . . . . ?
N5 C10 C18 C11 -179.1(2) . . . . ?
N5 C10 C26 C19 3.6(4) . . . . ?
N6 N20 C5 C9 -93.1(3) . . . . ?
N6 N20 C5 C31 87.7(3) . . . . ?
N6 N20 C12 C4 0.3(2) . . . . ?
N6 N7 C4 C3 -173.27(19) . . . . ?
N6 N7 C4 C12 0.2(2) . . . . ?
N7 C4 C12 N20 -0.3(2) . . . . ?
N8 N12 N13 Fe2 -158.97(16) . . . . ?
N8 N12 N13 C18 -0.8(2) . . . . ?
N8 C11 C18 N13 0.1(2) . . . . ?
N8 C11 C18 C10 173.4(2) . . . . ?
N8 C14 C32 C24 -176.3(2) . . . . ?
N8 C14 C32 C55 2.3(4) . . . . ?
N8 C14 C33 C21 176.2(2) . . . . ?
N8 C14 C33 C52 -2.3(4) . . . . ?
N9 C25 C41 C44 6.1(4) . . . . ?
N9 C25 C41 C58 -172.7(3) . . . . ?
N9 C34 C38 C44 2.6(4) . . . . ?
O4 S1 N16 S2 15.8(2) . . . . ?
O4 S1 N16 S11 42.2(5) . . . . ?
O4 S1 C49 F2 -178.5(2) . . . . ?
O4 S1 C49 F3 -58.0(2) . . . . ?
O4 S1 C49 F4 62.1(3) . . . . ?
N10 N14 N1 C28 -176.5(2) . . . . ?
N10 N14 N1 C39 0.3(3) . . . . ?
N10 C30 C39 N1 0.1(3) . . . . ?
N10 C30 C46 N15 -15.5(4) . . . . ?
N10 C30 C46 C61 161.2(3) . . . . ?
N11 N3 C13 C17 107.8(3) . . . . ?
N11 N3 C13 C35 -69.9(3) . . . . ?
N11 N3 C15 C23 0.0(3) . . . . ?
N11 N4 C23 C15 0.0(3) . . . . ?
N11 N4 C23 C34 -178.0(2) . . . . ?
N12 N8 C11 C18 -0.6(3) . . . . ?
N12 N8 C14 C32 104.2(3) . . . . ?
N12 N8 C14 C33 -73.9(3) . . . . ?
N12 N13 C18 C10 -173.86(19) . . . . ?
N12 N13 C18 C11 0.4(3) . . . . ?
N14 N10 C30 C39 0.1(3) . . . . ?
N14 N10 C30 C46 180.0(2) . . . . ?
N14 N1 C28 C27 -107.3(3) . . . . ?
N14 N1 C28 C63 72.1(3) . . . . ?
N14 N1 C39 C30 -0.2(3) . . . . ?
N15 C25 C41 C44 -173.4(3) . . . . ?
N15 C25 C41 C58 7.8(4) . . . . ?
N15 C46 C61 C58 4.9(5) . . . . ?
N1 C28 C63 C51 -178.3(3) . . . . ?
N1 C28 C63 C71 1.4(5) . . . . ?
F5 C64 S2 N16 -173.9(3) . . . . ?
F5 C64 S2 O6 65.2(3) . . . . ?
F5 C64 S2 O7 -55.5(3) . . . . ?
O5 C67 C78 C72 11.7(7) . . . . ?
O5 C68 C72 C78 31.9(6) . . . . ?
C2 C3 C4 N7 170.2(2) . . . . ?
C2 C3 C4 C12 -1.3(4) . . . . ?
C3 N2 C8 N5 177.97(18) . . . . ?
C3 N2 C8 C7 -3.3(3) . . . . ?
C3 C2 C16 C7 -1.5(3) . . . . ?
C3 C4 C12 N20 172.0(2) . . . . ?
N16 S1 C49 F2 -57.3(2) . . . . ?
N16 S1 C49 F3 63.2(2) . . . . ?
N16 S1 C49 F4 -176.6(2) . . . . ?
N16 S11 C87 F1 -60.7(15) . . . . ?
N16 S11 C87 F30 59(2) . . . . ?
N16 S11 C87 F31 -163(2) . . . . ?
C5 N20 N6 N7 173.32(19) . . . . ?
C5 N20 C12 C4 -172.7(2) . . . . ?
C5 C31 C36 C20 0.7(4) . . . . ?
C6 C20 C36 C31 0.2(4) . . . . ?
C7 C19 C26 C10 -5.2(4) . . . . ?
C8 N2 C3 C2 -3.0(3) . . . . ?
C8 N2 C3 C4 171.15(18) . . . . ?
C8 N5 C10 C18 179.19(18) . . . . ?
C8 N5 C10 C26 3.3(3) . . . . ?
C8 C7 C16 C2 -4.4(3) . . . . ?
C8 C7 C19 C26 0.2(3) . . . . ?
C9 C5 C31 C36 -1.2(4) . . . . ?
C9 C5 C31 C60 179.7(3) . . . . ?
C9 C6 C20 C36 -0.8(4) . . . . ?
C9 C6 C20 C48 177.9(3) . . . . ?
C10 N5 C8 N2 170.08(18) . . . . ?
C10 N5 C8 C7 -8.6(3) . . . . ?
C11 N8 N12 N13 0.9(3) . . . . ?
C11 N8 C14 C32 -86.8(3) . . . . ?
C11 N8 C14 C33 95.1(3) . . . . ?
C12 N20 N6 N7 -0.2(2) . . . . ?
C12 N20 C5 C9 79.3(3) . . . . ?
C12 N20 C5 C31 -99.9(3) . . . . ?
C13 N3 N11 N4 177.32(19) . . . . ?
C13 N3 C15 C23 -176.9(2) . . . . ?
C13 C17 C37 C45 -0.7(4) . . . . ?
C13 C35 C47 C45 1.3(4) . . . . ?
C14 N8 N12 N13 171.61(19) . . . . ?
C14 N8 C11 C18 -170.3(2) . . . . ?
C15 N3 N11 N4 0.0(3) . . . . ?
C15 N3 C13 C17 -75.5(3) . . . . ?
C15 N3 C13 C35 106.9(3) . . . . ?
C15 C23 C34 N9 -178.4(2) . . . . ?
C15 C23 C34 C38 1.5(4) . . . . ?
C16 C2 C3 N2 5.5(3) . . . . ?
C16 C2 C3 C4 -168.4(2) . . . . ?
C16 C7 C8 N2 7.0(3) . . . . ?
C16 C7 C8 N5 -174.3(2) . . . . ?
C16 C7 C19 C26 -178.4(2) . . . . ?
C17 C13 C35 C47 -3.1(4) . . . . ?
C17 C13 C35 C65 175.4(3) . . . . ?
C17 C37 C45 C47 -0.9(4) . . . . ?
C17 C37 C45 C59 179.8(2) . . . . ?
C18 C10 C26 C19 -172.1(2) . . . . ?
C19 C7 C8 N2 -171.6(2) . . . . ?
C19 C7 C8 N5 7.0(3) . . . . ?
C19 C7 C16 C2 174.2(2) . . . . ?
C20 C6 C9 C5 0.3(4) . . . . ?
C20 C6 C9 C42 -179.1(2) . . . . ?
C21 C22 C24 C32 -2.4(4) . . . . ?
C22 C21 C33 C14 -0.2(4) . . . . ?
C22 C21 C33 C52 178.3(3) . . . . ?
C22 C24 C32 C14 0.5(4) . . . . ?
C22 C24 C32 C55 -178.1(3) . . . . ?
C23 N4 N11 N3 0.0(2) . . . . ?
C23 C34 C38 C44 -177.3(2) . . . . ?
C25 N9 C34 C23 -178.2(2) . . . . ?
C25 N9 C34 C38 1.9(4) . . . . ?
C25 N15 C46 C30 177.1(2) . . . . ?
C25 N15 C46 C61 0.5(4) . . . . ?
C25 C41 C44 C38 -1.5(4) . . . . ?
C25 C41 C58 C61 -2.1(5) . . . . ?
C26 C10 C18 N13 169.6(2) . . . . ?
C26 C10 C18 C11 -3.1(4) . . . . ?
C27 C28 C63 C51 1.0(5) . . . . ?
C27 C28 C63 C71 -179.3(3) . . . . ?
C28 N1 C39 C30 176.1(3) . . . . ?
C28 C27 C43 C40 -0.5(4) . . . . ?
C29 O1 C50 C62 -39.3(3) . . . . ?
C29 C54 C62 C50 -5.3(4) . . . . ?
C30 N10 N14 N1 -0.2(3) . . . . ?
C30 C46 C61 C58 -171.6(3) . . . . ?
C31 C5 C9 C6 0.7(4) . . . . ?
C31 C5 C9 C42 -179.9(2) . . . . ?
C32 C14 C33 C21 -1.8(4) . . . . ?
C32 C14 C33 C52 179.8(3) . . . . ?
C33 C14 C32 C24 1.6(4) . . . . ?
C33 C14 C32 C55 -179.8(3) . . . . ?
C33 C21 C22 C24 2.2(4) . . . . ?
C33 C21 C22 C53 -175.6(3) . . . . ?
C34 N9 C25 N15 173.4(2) . . . . ?
C34 N9 C25 C41 -6.2(3) . . . . ?
C34 C38 C44 C41 -2.6(4) . . . . ?
C35 C13 C17 C37 2.8(4) . . . . ?
C35 C13 C17 C1A -176.8(2) . . . . ?
C37 C45 C47 C35 0.6(4) . . . . ?
C39 N1 C28 C27 76.6(4) . . . . ?
C39 N1 C28 C63 -104.1(3) . . . . ?
C39 C30 C46 N15 164.3(3) . . . . ?
C39 C30 C46 C61 -19.0(5) . . . . ?
C40 C51 C63 C28 0.1(5) . . . . ?
C40 C51 C63 C71 -179.6(4) . . . . ?
C41 C58 C61 C46 -3.8(5) . . . . ?
C43 C27 C28 N1 178.5(2) . . . . ?
C43 C27 C28 C63 -0.8(4) . . . . ?
C43 C40 C51 C63 -1.3(5) . . . . ?
C44 C41 C58 C61 179.2(3) . . . . ?
C1A C17 C37 C45 178.8(2) . . . . ?
C46 N15 C25 N9 173.6(2) . . . . ?
C46 N15 C25 C41 -6.9(4) . . . . ?
C46 C30 C39 N1 -179.8(3) . . . . ?
C48 C20 C36 C31 -178.5(3) . . . . ?
C49 S1 N16 S2 -97.0(2) . . . . ?
C49 S1 N16 S11 -70.7(5) . . . . ?
C50 O1 C29 C54 35.7(3) . . . . ?
C51 C40 C43 C27 1.5(5) . . . . ?
C53 C22 C24 C32 175.3(3) . . . . ?
O7 S11 C87 F1 162.7(11) . . . . ?
O7 S11 C87 F30 -77(2) . . . . ?
O7 S11 C87 F31 60(3) . . . . ?
C56 C27 C28 N1 0.8(4) . . . . ?
C56 C27 C28 C63 -178.5(3) . . . . ?
C56 C27 C43 C40 177.2(3) . . . . ?
C57 C40 C43 C27 -178.2(3) . . . . ?
C57 C40 C51 C63 178.4(3) . . . . ?
C58 C41 C44 C38 177.2(3) . . . . ?
C59 C45 C47 C35 179.9(3) . . . . ?
C60 C31 C36 C20 179.8(3) . . . . ?
C65 C35 C47 C45 -177.3(3) . . . . ?
C67 O5 C68 C72 -25.9(6) . . . . ?
C68 O5 C67 C78 8.4(6) . . . . ?
C68 C72 C78 C67 -25.6(7) . . . . ?
C69 O2 C73 C66 -1.5(4) . . . . ?
C70 C66 C73 O2 26.3(4) . . . . ?
C73 O2 C69 C70 -22.7(4) . . . . ?
C73 C66 C70 C69 -39.5(4) . . . . ?
C74 C75 C76 O8 -14.5(7) . . . . ?
C74 C77 O8 C76 21.0(9) . . . . ?
C75 C74 C77 O8 -29.0(8) . . . . ?
C75 C76 O8 C77 -4.3(9) . . . . ?
C77 C74 C75 C76 27.3(7) . . . . ?
S3 N17 S6 O14 -19.0(5) . . . . ?
S3 N17 S6 O16 -156.0(5) . . . . ?
S3 N17 S6 C82 94.6(6) . . . . ?
O9 S3 N17 S6 -161.1(5) . . . . ?
O9 S3 C80 F8 -173.1(7) . . . . ?
O9 S3 C80 F10 -53.0(8) . . . . ?
O9 S3 C80 F11 65.9(7) . . . . ?
O10 S4 C79 F6 -176.0(7) . . . . ?
O10 S4 C79 F7 -54.0(8) . . . . ?
O10 S4 C79 F9 65.8(8) . . . . ?
O10 S4 N18 S5 -159.5(5) . . . . ?
O11 S4 C79 F6 58.3(5) . . . . ?
O11 S4 C79 F7 -179.7(5) . . . . ?
O11 S4 C79 F9 -59.9(5) . . . . ?
O11 S4 N18 S5 -20.8(5) . . . . ?
N17 S3 C80 F8 -59.7(7) . . . . ?
N17 S3 C80 F10 60.4(7) . . . . ?
N17 S3 C80 F11 179.3(5) . . . . ?
N17 S6 C82 F14 170.3(8) . . . . ?
N17 S6 C82 F15 52.4(10) . . . . ?
N17 S6 C82 F16 -66.3(9) . . . . ?
O12 S3 N17 S6 -25.0(5) . . . . ?
O12 S3 C80 F8 61.3(7) . . . . ?
O12 S3 C80 F10 -178.6(7) . . . . ?
O12 S3 C80 F11 -59.7(6) . . . . ?
C79 S4 N18 S5 91.9(4) . . . . ?
C80 S3 N17 S6 88.1(4) . . . . ?
O13 S5 C81 F12 176.7(6) . . . . ?
O13 S5 C81 F13 -60.1(6) . . . . ?
O13 S5 C81 F17 60.2(6) . . . . ?
O13 S5 N18 S4 -19.7(5) . . . . ?
O14 S6 C82 F14 -67.4(10) . . . . ?
O14 S6 C82 F15 174.8(9) . . . . ?
O14 S6 C82 F16 56.0(9) . . . . ?
O15 S5 C81 F12 -59.9(7) . . . . ?
O15 S5 C81 F13 63.4(6) . . . . ?
O15 S5 C81 F17 -176.4(6) . . . . ?
O15 S5 N18 S4 -157.7(4) . . . . ?
O16 S6 C82 F14 58.5(9) . . . . ?
O16 S6 C82 F15 -59.3(10) . . . . ?
O16 S6 C82 F16 -178.1(8) . . . . ?
C81 S5 N18 S4 93.9(4) . . . . ?
N18 S4 C79 F6 -62.6(5) . . . . ?
N18 S4 C79 F7 59.4(5) . . . . ?
N18 S4 C79 F9 179.2(4) . . . . ?
N18 S5 C81 F12 53.5(7) . . . . ?
N18 S5 C81 F13 176.7(5) . . . . ?
N18 S5 C81 F17 -63.0(6) . . . . ?
F18 C64 S2 N16 -56.4(3) . . . . ?
F18 C64 S2 O6 -177.2(3) . . . . ?
F18 C64 S2 O7 62.1(4) . . . . ?
C83 C84 F1A F19 -1(3) 3_676 . . 3_676 ?
C83 C84 F1A F22 -165(3) 3_676 . . 3_676 ?
C83 C84 F21 F19 3(3) 3_676 . . 3_676 ?
C83 C84 F21 F20 145(3) 3_676 . . 3_676 ?
C83 C84 F23 F20 -42(6) 3_676 . . 3_676 ?
C83 C84 F23 F22 84(6) 3_676 . . 3_676 ?
C83 C84 S8 N19 58(3) 3_676 . . 3_676 ?
C83 C84 S8 N19 5(3) 3_676 . . . ?
C83 C84 S8 O17 -47(3) 3_676 . . 3_676 ?
C83 C84 S8 O18 -109(3) 3_676 . . . ?
C83 C84 S8 O19 127(3) 3_676 . . . ?
C83 C84 S8 O1A 158(3) 3_676 . . 3_676 ?
C83 C84 S8 S7 40(4) 3_676 . . 3_676 ?
C84 C83 F20 F21 -148(3) 3_676 . . 3_676 ?
C84 C83 F20 F23 20(3) 3_676 . . 3_676 ?
C84 C83 F22 F1A 165(3) 3_676 . . 3_676 ?
C84 C83 F22 F23 -29(3) 3_676 . . 3_676 ?
C84 C83 S7 N19 121(3) 3_676 . . . ?
C84 C83 S7 N19 -172(3) 3_676 . . 3_676 ?
C84 C83 S7 O17 -116(3) 3_676 . . . ?
C84 C83 S7 O18 -65(3) 3_676 . . 3_676 ?
C84 C83 S7 O19 41(3) 3_676 . . 3_676 ?
C84 C83 S7 O1A 11(3) 3_676 . . . ?
C84 C83 S7 S7 152(3) 3_676 . . 3_676 ?
C84 C83 S7 S8 -42(4) 3_676 . . 3_676 ?
F19 C83 F20 C84 -175(4) . . . 3_676 ?
F19 C83 F20 F21 36.4(7) . . . 3_676 ?
F19 C83 F20 F23 -155.2(9) . . . 3_676 ?
F19 C83 F22 C84 179(100) . . . 3_676 ?
F19 C83 F22 F1A -15.8(16) . . . 3_676 ?
F19 C83 F22 F23 150.5(9) . . . 3_676 ?
F19 C83 S7 C84 176(4) . . . 3_676 ?
F19 C83 S7 N19 -62.8(9) . . . . ?
F19 C83 S7 N19 4.2(10) . . . 3_676 ?
F19 C83 S7 O17 59.6(9) . . . . ?
F19 C83 S7 O18 110.9(8) . . . 3_676 ?
F19 C83 S7 O19 -143.5(7) . . . 3_676 ?
F19 C83 S7 O1A -173.4(8) . . . . ?
F19 C83 S7 S7 -32.5(10) . . . 3_676 ?
F19 C83 S7 S8 134(2) . . . 3_676 ?
F19 C84 F1A C83 1(3) 3_676 . . 3_676 ?
F19 C84 F1A F22 -163.8(16) 3_676 . . 3_676 ?
F19 C84 F21 C83 -3(3) 3_676 . . 3_676 ?
F19 C84 F21 F20 141.3(6) 3_676 . . 3_676 ?
F19 C84 F23 C83 -6(5) 3_676 . . 3_676 ?
F19 C84 F23 F20 -48.4(11) 3_676 . . 3_676 ?
F19 C84 F23 F22 78.0(13) 3_676 . . 3_676 ?
F19 C84 S8 C83 3(3) 3_676 . . 3_676 ?
F19 C84 S8 N19 8.1(6) 3_676 . . . ?
F19 C84 S8 N19 61.6(5) 3_676 . . 3_676 ?
F19 C84 S8 O17 -43.3(6) 3_676 . . 3_676 ?
F19 C84 S8 O18 -105.2(6) 3_676 . . . ?
F19 C84 S8 O19 129.8(5) 3_676 . . . ?
F19 C84 S8 O1A 161.6(6) 3_676 . . 3_676 ?
F19 C84 S8 S7 44(2) 3_676 . . 3_676 ?
F1A C83 F19 C84 -14(44) 3_676 . . 3_676 ?
F1A C83 F19 F21 -149.2(9) 3_676 . . 3_676 ?
F1A C83 F20 C84 -85(3) 3_676 . . 3_676 ?
F1A C83 F20 F21 126.5(14) 3_676 . . 3_676 ?
F1A C83 F20 F23 -65.1(12) 3_676 . . 3_676 ?
F1A C83 F22 C84 -165(3) 3_676 . . 3_676 ?
F1A C83 F22 F23 166.3(16) 3_676 . . 3_676 ?
F1A C83 S7 C84 88(3) 3_676 . . 3_676 ?
F1A C83 S7 N19 -84.1(10) 3_676 . . 3_676 ?
F1A C83 S7 N19 -151.1(9) 3_676 . . . ?
F1A C83 S7 O17 -28.8(11) 3_676 . . . ?
F1A C83 S7 O18 22.6(10) 3_676 . . 3_676 ?
F1A C83 S7 O19 128.2(9) 3_676 . . 3_676 ?
F1A C83 S7 O1A 98.2(10) 3_676 . . . ?
F1A C83 S7 S7 -120.8(9) 3_676 . . 3_676 ?
F1A C83 S7 S8 46(3) 3_676 . . 3_676 ?
F1A C84 F21 C83 -31(3) . . . 3_676 ?
F1A C84 F21 F19 -28.1(7) . . . 3_676 ?
F1A C84 F21 F20 113.2(9) . . . 3_676 ?
F1A C84 F23 C83 -74(6) . . . 3_676 ?
F1A C84 F23 F20 -116.1(9) . . . 3_676 ?
F1A C84 F23 F22 10.4(8) . . . 3_676 ?
F1A C84 S8 C83 70(3) . . . 3_676 ?
F1A C84 S8 N19 128.2(7) . . . 3_676 ?
F1A C84 S8 N19 74.7(8) . . . . ?
F1A C84 S8 O17 23.3(9) . . . 3_676 ?
F1A C84 S8 O18 -38.6(9) . . . . ?
F1A C84 S8 O19 -163.6(7) . . . . ?
F1A C84 S8 O1A -131.7(8) . . . 3_676 ?
F1A C84 S8 S7 110(2) . . . 3_676 ?
F20 C83 F19 C84 108(44) . . . 3_676 ?
F20 C83 F19 F1A 122.7(11) . . . 3_676 ?
F20 C83 F19 F21 -26.5(5) . . . 3_676 ?
F20 C83 F22 C84 62(3) . . . 3_676 ?
F20 C83 F22 F1A -133.0(16) . . . 3_676 ?
F20 C83 F22 F23 33.3(7) . . . 3_676 ?
F20 C83 S7 C84 -60(3) . . . 3_676 ?
F20 C83 S7 N19 60.9(10) . . . . ?
F20 C83 S7 N19 127.9(9) . . . 3_676 ?
F20 C83 S7 O17 -176.8(8) . . . . ?
F20 C83 S7 O18 -125.4(9) . . . 3_676 ?
F20 C83 S7 O19 -19.8(11) . . . 3_676 ?
F20 C83 S7 O1A -49.8(10) . . . . ?
F20 C83 S7 S7 91.2(9) . . . 3_676 ?
F20 C83 S7 S8 -102(2) . . . 3_676 ?
F20 C84 F1A C83 75(3) 3_676 . . 3_676 ?
F20 C84 F1A F19 73.7(10) 3_676 . . 3_676 ?
F20 C84 F1A F22 -90.1(17) 3_676 . . 3_676 ?
F20 C84 F21 C83 -145(3) 3_676 . . 3_676 ?
F20 C84 F21 F19 -141.3(6) 3_676 . . 3_676 ?
F20 C84 F23 C83 42(6) 3_676 . . 3_676 ?
F20 C84 F23 F22 126.5(8) 3_676 . . 3_676 ?
F20 C84 S8 C83 -102(3) 3_676 . . 3_676 ?
F20 C84 S8 N19 -44.2(10) 3_676 . . 3_676 ?
F20 C84 S8 N19 -97.6(10) 3_676 . . . ?
F20 C84 S8 O17 -149.1(9) 3_676 . . 3_676 ?
F20 C84 S8 O18 149.0(10) 3_676 . . . ?
F20 C84 S8 O19 24.0(11) 3_676 . . . ?
F20 C84 S8 O1A 55.9(11) 3_676 . . 3_676 ?
F20 C84 S8 S7 -62(2) 3_676 . . 3_676 ?
F21 C83 F19 C84 135(44) 3_676 . . 3_676 ?
F21 C83 F19 F1A 149.2(9) 3_676 . . 3_676 ?
F21 C83 F20 C84 148(3) 3_676 . . 3_676 ?
F21 C83 F20 F23 168.4(7) 3_676 . . 3_676 ?
F21 C83 F22 C84 96(4) 3_676 . . 3_676 ?
F21 C83 F22 F1A -99(2) 3_676 . . 3_676 ?
F21 C83 F22 F23 67.5(18) 3_676 . . 3_676 ?
F21 C83 S7 C84 -108(3) 3_676 . . 3_676 ?
F21 C83 S7 N19 80.3(9) 3_676 . . 3_676 ?
F21 C83 S7 N19 13.3(9) 3_676 . . . ?
F21 C83 S7 O17 135.6(8) 3_676 . . . ?
F21 C83 S7 O18 -173.0(8) 3_676 . . 3_676 ?
F21 C83 S7 O19 -67.4(9) 3_676 . . 3_676 ?
F21 C83 S7 O1A -97.4(8) 3_676 . . . ?
F21 C83 S7 S7 43.6(9) 3_676 . . 3_676 ?
F21 C83 S7 S8 -149(2) 3_676 . . 3_676 ?
F21 C84 F1A C83 27(2) . . . 3_676 ?
F21 C84 F1A F19 25.7(7) . . . 3_676 ?
F21 C84 F1A F22 -138.2(15) . . . 3_676 ?
F21 C84 F23 C83 46(6) . . . 3_676 ?
F21 C84 F23 F20 3.5(5) . . . 3_676 ?
F21 C84 F23 F22 129.9(10) . . . 3_676 ?
F21 C84 S8 C83 -55(3) . . . 3_676 ?
F21 C84 S8 N19 3.6(7) . . . 3_676 ?
F21 C84 S8 N19 -49.8(8) . . . . ?
F21 C84 S8 O17 -101.3(7) . . . 3_676 ?
F21 C84 S8 O18 -163.2(7) . . . . ?
F21 C84 S8 O19 71.8(8) . . . . ?
F21 C84 S8 O1A 103.7(8) . . . 3_676 ?
F21 C84 S8 S7 -14(2) . . . 3_676 ?
F22 C83 F19 C84 -7(43) . . . 3_676 ?
F22 C83 F19 F1A 7.8(8) . . . 3_676 ?
F22 C83 F19 F21 -141.5(12) . . . 3_676 ?
F22 C83 F20 C84 -59(3) . . . 3_676 ?
F22 C83 F20 F21 152.1(11) . . . 3_676 ?
F22 C83 F20 F23 -39.5(8) . . . 3_676 ?
F22 C83 S7 C84 57(3) . . . 3_676 ?
F22 C83 S7 N19 177.9(7) . . . . ?
F22 C83 S7 N19 -115.1(8) . . . 3_676 ?
F22 C83 S7 O17 -59.7(9) . . . . ?
F22 C83 S7 O18 -8.4(9) . . . 3_676 ?
F22 C83 S7 O19 97.3(8) . . . 3_676 ?
F22 C83 S7 O1A 67.3(9) . . . . ?
F22 C83 S7 S7 -151.8(7) . . . 3_676 ?
F22 C83 S7 S8 15(3) . . . 3_676 ?
F22 C84 F1A C83 165(3) 3_676 . . 3_676 ?
F22 C84 F1A F19 163.8(16) 3_676 . . 3_676 ?
F22 C84 F21 C83 -57(3) 3_676 . . 3_676 ?
F22 C84 F21 F19 -53.8(11) 3_676 . . 3_676 ?
F22 C84 F21 F20 87.5(12) 3_676 . . 3_676 ?
F22 C84 F23 C83 -84(6) 3_676 . . 3_676 ?
F22 C84 F23 F20 -126.5(8) 3_676 . . 3_676 ?
F22 C84 S8 C83 102(3) 3_676 . . 3_676 ?
F22 C84 S8 N19 106.5(8) 3_676 . . . ?
F22 C84 S8 N19 159.9(8) 3_676 . . 3_676 ?
F22 C84 S8 O17 55.0(9) 3_676 . . 3_676 ?
F22 C84 S8 O18 -6.9(9) 3_676 . . . ?
F22 C84 S8 O19 -131.9(8) 3_676 . . . ?
F22 C84 S8 O1A -100.0(8) 3_676 . . 3_676 ?
F22 C84 S8 S7 142(2) 3_676 . . 3_676 ?
F23 C83 F19 C84 64(43) 3_676 . . 3_676 ?
F23 C83 F19 F1A 79(2) 3_676 . . 3_676 ?
F23 C83 F19 F21 -70.5(19) 3_676 . . 3_676 ?
F23 C83 F20 C84 -20(3) 3_676 . . 3_676 ?
F23 C83 F20 F21 -168.4(7) 3_676 . . 3_676 ?
F23 C83 F22 C84 29(3) 3_676 . . 3_676 ?
F23 C83 F22 F1A -166.3(16) 3_676 . . 3_676 ?
F23 C83 S7 C84 -9(3) 3_676 . . 3_676 ?
F23 C83 S7 N19 178.9(5) 3_676 . . 3_676 ?
F23 C83 S7 N19 111.9(6) 3_676 . . . ?
F23 C83 S7 O17 -125.7(5) 3_676 . . . ?
F23 C83 S7 O18 -74.4(6) 3_676 . . 3_676 ?
F23 C83 S7 O19 31.2(8) 3_676 . . 3_676 ?
F23 C83 S7 O1A 1.2(7) 3_676 . . . ?
F23 C83 S7 S7 142.2(5) 3_676 . . 3_676 ?
F23 C83 S7 S8 -51(2) 3_676 . . 3_676 ?
F23 C84 F1A C83 144(3) . . . 3_676 ?
F23 C84 F1A F19 142.6(7) . . . 3_676 ?
F23 C84 F1A F22 -21.2(16) . . . 3_676 ?
F23 C84 F21 C83 -149(4) . . . 3_676 ?
F23 C84 F21 F19 -145.7(7) . . . 3_676 ?
F23 C84 F21 F20 -4.4(6) . . . 3_676 ?
F23 C84 S8 C83 -172(4) . . . 3_676 ?
F23 C84 S8 N19 -113.5(6) . . . 3_676 ?
F23 C84 S8 N19 -166.9(6) . . . . ?
F23 C84 S8 O17 141.6(6) . . . 3_676 ?
F23 C84 S8 O18 79.7(7) . . . . ?
F23 C84 S8 O19 -45.3(7) . . . . ?
F23 C84 S8 O1A -13.4(7) . . . 3_676 ?
F23 C84 S8 S7 -132(2) . . . 3_676 ?
N19 N19 S7 C83 102.9(6) 3_676 . . . ?
N19 N19 S7 C84 114.3(6) 3_676 . . 3_676 ?
N19 N19 S7 O17 -11.9(5) 3_676 . . . ?
N19 N19 S7 O18 -61.9(12) 3_676 . . 3_676 ?
N19 N19 S7 O19 -141.1(5) 3_676 . . 3_676 ?
N19 N19 S7 O1A -149.2(6) 3_676 . . . ?
N19 N19 S7 S7 0.004(4) 3_676 . . 3_676 ?
N19 N19 S7 S8 -103(4) 3_676 . . 3_676 ?
N19 N19 S8 C83 83.7(5) 3_676 . . 3_676 ?
N19 N19 S8 C84 82.7(5) 3_676 . . . ?
N19 N19 S8 O17 -173.4(5) 3_676 . . 3_676 ?
N19 N19 S8 O18 -167.4(5) 3_676 . . . ?
N19 N19 S8 O19 -30.6(5) 3_676 . . . ?
N19 N19 S8 O1A -34.8(11) 3_676 . . 3_676 ?
N19 N19 S8 S7 40(2) 3_676 . . 3_676 ?
N19 O17 S7 C83 -98.6(5) 3_676 . . . ?
N19 O17 S7 C84 -110.9(5) 3_676 . . 3_676 ?
N19 O17 S7 N19 13.5(5) 3_676 . . . ?
N19 O17 S7 O18 169.1(5) 3_676 . . 3_676 ?
N19 O17 S7 O19 108.7(7) 3_676 . . 3_676 ?
N19 O17 S7 O1A 145.1(7) 3_676 . . . ?
N19 O17 S7 S7 7.6(3) 3_676 . . 3_676 ?
N19 O17 S7 S8 152(2) 3_676 . . 3_676 ?
O17 N19 S7 C83 13(2) 3_676 . . . ?
O17 N19 S7 C84 25(2) 3_676 . . 3_676 ?
O17 N19 S7 N19 -90(2) 3_676 . . 3_676 ?
O17 N19 S7 O17 -102(2) 3_676 . . . ?
O17 N19 S7 O18 -151.7(17) 3_676 . . 3_676 ?
O17 N19 S7 O19 129(2) 3_676 . . 3_676 ?
O17 N19 S7 O1A 121(2) 3_676 . . . ?
O17 N19 S7 S7 -90(2) 3_676 . . 3_676 ?
O17 N19 S7 S8 167(3) 3_676 . . 3_676 ?
O17 N19 S8 C83 -103.0(5) 3_676 . . 3_676 ?
O17 N19 S8 C84 -103.9(5) 3_676 . . . ?
O17 N19 S8 N19 173.4(5) 3_676 . . 3_676 ?
O17 N19 S8 O18 6.0(4) 3_676 . . . ?
O17 N19 S8 O19 142.8(6) 3_676 . . . ?
O17 N19 S8 O1A 138.6(11) 3_676 . . 3_676 ?
O17 N19 S8 S7 -147(3) 3_676 . . 3_676 ?
O17 O18 S8 C83 92.3(5) 3_676 . . 3_676 ?
O17 O18 S8 C84 103.6(5) 3_676 . . . ?
O17 O18 S8 N19 -35.7(12) 3_676 . . 3_676 ?
O17 O18 S8 N19 -5.3(3) 3_676 . . . ?
O17 O18 S8 O19 -140.9(7) 3_676 . . . ?
O17 O18 S8 O1A -163.6(6) 3_676 . . 3_676 ?
O17 O18 S8 S7 38(4) 3_676 . . 3_676 ?
O18 O17 S7 C83 92.3(5) 3_676 . . . ?
O18 O17 S7 C84 80.0(5) 3_676 . . 3_676 ?
O18 O17 S7 N19 -155.6(5) 3_676 . . . ?
O18 O17 S7 N19 -169.1(5) 3_676 . . 3_676 ?
O18 O17 S7 O19 -60.5(6) 3_676 . . 3_676 ?
O18 O17 S7 O1A -24.0(6) 3_676 . . . ?
O18 O17 S7 S7 -161.5(4) 3_676 . . 3_676 ?
O18 O17 S7 S8 -17(2) 3_676 . . 3_676 ?
O19 O1A S7 C83 121.9(7) 3_676 . . . ?
O19 O1A S7 C84 124.2(7) 3_676 . . 3_676 ?
O19 O1A S7 N19 -53.6(12) 3_676 . . 3_676 ?
O19 O1A S7 N19 15.3(7) 3_676 . . . ?
O19 O1A S7 O17 -120.4(7) 3_676 . . . ?
O19 O1A S7 O18 -139.3(6) 3_676 . . 3_676 ?
O19 O1A S7 S7 -4.5(9) 3_676 . . 3_676 ?
O19 O1A S7 S8 -129(3) 3_676 . . 3_676 ?
O1A O19 S8 C83 81.3(8) 3_676 . . 3_676 ?
O1A O19 S8 C84 71.5(7) 3_676 . . . ?
O1A O19 S8 N19 157.5(7) 3_676 . . 3_676 ?
O1A O19 S8 N19 -176.2(7) 3_676 . . . ?
O1A O19 S8 O17 -120.2(9) 3_676 . . 3_676 ?
O1A O19 S8 O18 -43.7(8) 3_676 . . . ?
O1A O19 S8 S7 137(2) 3_676 . . 3_676 ?
S7 C83 F19 C84 -127(45) . . . 3_676 ?
S7 C83 F19 F1A -112.5(11) . . . 3_676 ?
S7 C83 F19 F21 98.3(9) . . . 3_676 ?
S7 C83 F20 C84 59(3) . . . 3_676 ?
S7 C83 F20 F21 -89.1(9) . . . 3_676 ?
S7 C83 F20 F23 79.3(7) . . . 3_676 ?
S7 C83 F22 C84 -58(3) . . . 3_676 ?
S7 C83 F22 F1A 106.7(15) . . . 3_676 ?
S7 C83 F22 F23 -87.0(7) . . . 3_676 ?
S7 C84 F1A C83 -87(3) 3_676 . . 3_676 ?
S7 C84 F1A F19 -87.6(7) 3_676 . . 3_676 ?
S7 C84 F1A F22 108.5(15) 3_676 . . 3_676 ?
S7 C84 F21 C83 91(3) 3_676 . . 3_676 ?
S7 C84 F21 F19 93.8(5) 3_676 . . 3_676 ?
S7 C84 F21 F20 -124.8(7) 3_676 . . 3_676 ?
S7 C84 F23 C83 157(6) 3_676 . . 3_676 ?
S7 C84 F23 F20 114.2(8) 3_676 . . 3_676 ?
S7 C84 F23 F22 -119.3(9) 3_676 . . 3_676 ?
S7 C84 S8 C83 -40(4) 3_676 . . 3_676 ?
S7 C84 S8 N19 18.1(19) 3_676 . . 3_676 ?
S7 C84 S8 N19 -35.4(19) 3_676 . . . ?
S7 C84 S8 O17 -87(2) 3_676 . . 3_676 ?
S7 C84 S8 O18 -149(2) 3_676 . . . ?
S7 C84 S8 O19 86(2) 3_676 . . . ?
S7 C84 S8 O1A 118(2) 3_676 . . 3_676 ?
S7 N19 S7 C83 102.9(6) 3_676 . . . ?
S7 N19 S7 C84 114.3(6) 3_676 . . 3_676 ?
S7 N19 S7 N19 -0.004(1) 3_676 . . 3_676 ?
S7 N19 S7 O17 -11.9(5) 3_676 . . . ?
S7 N19 S7 O18 -61.9(12) 3_676 . . 3_676 ?
S7 N19 S7 O19 -141.1(5) 3_676 . . 3_676 ?
S7 N19 S7 O1A -149.2(6) 3_676 . . . ?
S7 N19 S7 S8 -103(4) 3_676 . . 3_676 ?
S7 N19 S8 C83 44(2) 3_676 . . 3_676 ?
S7 N19 S8 C83 91.6(7) . . . 3_676 ?
S7 N19 S8 C84 90.6(6) . . . . ?
S7 N19 S8 C84 43(2) 3_676 . . . ?
S7 N19 S8 N19 -40(2) 3_676 . . 3_676 ?
S7 N19 S8 N19 7.9(5) . . . 3_676 ?
S7 N19 S8 O17 -165.5(6) . . . 3_676 ?
S7 N19 S8 O17 147(3) 3_676 . . 3_676 ?
S7 N19 S8 O18 153(3) 3_676 . . . ?
S7 N19 S8 O18 -159.5(3) . . . . ?
S7 N19 S8 O19 -22.7(8) . . . . ?
S7 N19 S8 O19 -70(2) 3_676 . . . ?
S7 N19 S8 O1A -75(2) 3_676 . . 3_676 ?
S7 N19 S8 O1A -26.9(14) . . . 3_676 ?
S7 N19 S8 S7 48(3) . . . 3_676 ?
S7 O18 S8 C83 55(4) 3_676 . . 3_676 ?
S7 O18 S8 C84 66(4) 3_676 . . . ?
S7 O18 S8 N19 -43(4) 3_676 . . . ?
S7 O18 S8 N19 -73(4) 3_676 . . 3_676 ?
S7 O18 S8 O17 -38(4) 3_676 . . 3_676 ?
S7 O18 S8 O19 -179(100) 3_676 . . . ?
S7 O18 S8 O1A 159(5) 3_676 . . 3_676 ?
S7 O19 S8 C83 -56(2) 3_676 . . 3_676 ?
S7 O19 S8 C84 -65(2) 3_676 . . . ?
S7 O19 S8 N19 21(2) 3_676 . . 3_676 ?
S7 O19 S8 N19 46.9(19) 3_676 . . . ?
S7 O19 S8 O17 103(2) 3_676 . . 3_676 ?
S7 O19 S8 O18 179(100) 3_676 . . . ?
S7 O19 S8 O1A -137(2) 3_676 . . 3_676 ?
S8 C83 F19 C84 -119(44) 3_676 . . 3_676 ?
S8 C83 F19 F1A -104.5(11) 3_676 . . 3_676 ?
S8 C83 F19 F21 106.3(10) 3_676 . . 3_676 ?
S8 C83 F20 C84 49(3) 3_676 . . 3_676 ?
S8 C83 F20 F21 -99.5(9) 3_676 . . 3_676 ?
S8 C83 F20 F23 68.9(7) 3_676 . . 3_676 ?
S8 C83 F22 C84 -56(3) 3_676 . . 3_676 ?
S8 C83 F22 F1A 109.2(15) 3_676 . . 3_676 ?
S8 C83 F22 F23 -84.5(5) 3_676 . . 3_676 ?
S8 C83 S7 C84 42(4) 3_676 . . 3_676 ?
S8 C83 S7 N19 163(3) 3_676 . . . ?
S8 C83 S7 N19 -130(3) 3_676 . . 3_676 ?
S8 C83 S7 O17 -75(2) 3_676 . . . ?
S8 C83 S7 O18 -24(2) 3_676 . . 3_676 ?
S8 C83 S7 O19 82(2) 3_676 . . 3_676 ?
S8 C83 S7 O1A 52(2) 3_676 . . . ?
S8 C83 S7 S7 -167(3) 3_676 . . 3_676 ?
S8 C84 F1A C83 -98(3) . . . 3_676 ?
S8 C84 F1A F19 -99.2(7) . . . 3_676 ?
S8 C84 F1A F22 96.9(15) . . . 3_676 ?
S8 C84 F21 C83 93(3) . . . 3_676 ?
S8 C84 F21 F19 96.7(6) . . . 3_676 ?
S8 C84 F21 F20 -122.0(8) . . . 3_676 ?
S8 C84 F23 C83 166(6) . . . 3_676 ?
S8 C84 F23 F20 123.4(7) . . . 3_676 ?
S8 C84 F23 F22 -110.1(8) . . . 3_676 ?
S8 N19 S7 C83 93.1(7) . . . . ?
S8 N19 S7 C83 -154(4) 3_676 . . . ?
S8 N19 S7 C84 104.6(7) . . . 3_676 ?
S8 N19 S7 C84 -143(4) 3_676 . . 3_676 ?
S8 N19 S7 N19 103(4) 3_676 . . 3_676 ?
S8 N19 S7 N19 -9.8(5) . . . 3_676 ?
S8 N19 S7 O17 91(4) 3_676 . . . ?
S8 N19 S7 O17 -21.6(8) . . . . ?
S8 N19 S7 O18 41(3) 3_676 . . 3_676 ?
S8 N19 S7 O18 -71.7(13) . . . 3_676 ?
S8 N19 S7 O19 -150.9(4) . . . 3_676 ?
S8 N19 S7 O19 -38(4) 3_676 . . 3_676 ?
S8 N19 S7 O1A -159.0(4) . . . . ?
S8 N19 S7 O1A -46(3) 3_676 . . . ?
S8 N19 S7 S7 -9.8(6) . . . 3_676 ?
S8 N19 S7 S7 103(4) 3_676 . . 3_676 ?
S8 N19 S7 S8 -113(4) . . . 3_676 ?
S8 N19 S8 C83 83.7(5) 3_676 . . 3_676 ?
S8 N19 S8 C84 82.7(5) 3_676 . . . ?
S8 N19 S8 N19 0.005(1) 3_676 . . 3_676 ?
S8 N19 S8 O17 -173.4(5) 3_676 . . 3_676 ?
S8 N19 S8 O18 -167.4(5) 3_676 . . . ?
S8 N19 S8 O19 -30.6(5) 3_676 . . . ?
S8 N19 S8 O1A -34.8(11) 3_676 . . 3_676 ?
S8 N19 S8 S7 40(2) 3_676 . . 3_676 ?
S8 O17 S7 C83 109(2) 3_676 . . . ?
S8 O17 S7 C84 97(2) 3_676 . . 3_676 ?
S8 O17 S7 N19 -152(2) 3_676 . . 3_676 ?
S8 O17 S7 N19 -139(2) 3_676 . . . ?
S8 O17 S7 O18 17(2) 3_676 . . 3_676 ?
S8 O17 S7 O19 -43.5(17) 3_676 . . 3_676 ?
S8 O17 S7 O1A -7.1(16) 3_676 . . . ?
S8 O17 S7 S7 -145(2) 3_676 . . 3_676 ?
S8 O1A S7 C83 -109(3) 3_676 . . . ?
S8 O1A S7 C84 -107(3) 3_676 . . 3_676 ?
S8 O1A S7 N19 144(3) 3_676 . . . ?
S8 O1A S7 N19 75(2) 3_676 . . 3_676 ?
S8 O1A S7 O17 9(2) 3_676 . . . ?
S8 O1A S7 O18 -10(2) 3_676 . . 3_676 ?
S8 O1A S7 O19 129(3) 3_676 . . 3_676 ?
S8 O1A S7 S7 125(3) 3_676 . . 3_676 ?
C85 C86 F25 F24 -47(2) 3_666 . . 3_666 ?
C85 C86 F27 F26 -151(4) 3_666 . . 3_666 ?
C85 C86 F27 F28 22(2) 3_666 . . 3_666 ?
C85 C86 F29 F24 88.0(19) 3_666 . . 3_666 ?
C85 C86 F29 F28 -25.5(18) 3_666 . . 3_666 ?
C85 C86 F29 S9 -132(2) 3_666 . . 3_666 ?
C85 C86 S10 N1A -163(3) 3_666 . . 3_666 ?
C85 C86 S10 N1A -97(3) 3_666 . . . ?
C85 C86 S10 O20 106(3) 3_666 . . 3_666 ?
C85 C86 S10 O21 140(3) 3_666 . . . ?
C85 C86 S10 O22 16(3) 3_666 . . . ?
C85 C86 S10 O23 -5(3) 3_666 . . 3_666 ?
C85 C86 S10 S9 117(3) 3_666 . . 3_666 ?
C86 C85 F24 F25 36.2(19) 3_666 . . 3_666 ?
C86 C85 F24 F29 -92(2) 3_666 . . 3_666 ?
C86 C85 F26 F27 152(4) 3_666 . . 3_666 ?
C86 C85 F28 F27 -145(4) 3_666 . . 3_666 ?
C86 C85 F28 F29 48(3) 3_666 . . 3_666 ?
C86 C85 S9 F29 95(3) 3_666 . . 3_666 ?
C86 C85 S9 N1A -21(3) 3_666 . . . ?
C86 C85 S9 N1A -83(3) 3_666 . . 3_666 ?
C86 C85 S9 O20 92(3) 3_666 . . . ?
C86 C85 S9 O21 45(3) 3_666 . . 3_666 ?
C86 C85 S9 O22 -165(3) 3_666 . . 3_666 ?
C86 C85 S9 O23 -144(3) 3_666 . . . ?
C86 C85 S9 S10 -111(3) 3_666 . . 3_666 ?
F24 C85 F26 C86 84(2) . . . 3_666 ?
F24 C85 F26 F27 -124(3) . . . 3_666 ?
F24 C85 F28 C86 -95(3) . . . 3_666 ?
F24 C85 F28 F27 120.0(10) . . . 3_666 ?
F24 C85 F28 F29 -47.0(5) . . . 3_666 ?
F24 C85 S9 C86 -36(3) . . . 3_666 ?
F24 C85 S9 F29 58.7(6) . . . 3_666 ?
F24 C85 S9 N1A -57.1(6) . . . . ?
F24 C85 S9 N1A -118.5(6) . . . 3_666 ?
F24 C85 S9 O20 55.7(6) . . . . ?
F24 C85 S9 O21 8.6(11) . . . 3_666 ?
F24 C85 S9 O22 158.7(6) . . . 3_666 ?
F24 C85 S9 O23 179.8(6) . . . . ?
F24 C85 S9 S10 -147.4(7) . . . 3_666 ?
F24 C86 F25 C85 47(2) 3_666 . . 3_666 ?
F24 C86 F27 C85 62(2) 3_666 . . 3_666 ?
F24 C86 F27 F26 -89(3) 3_666 . . 3_666 ?
F24 C86 F27 F28 83.6(6) 3_666 . . 3_666 ?
F24 C86 F29 C85 -88.0(19) 3_666 . . 3_666 ?
F24 C86 F29 F28 -113.4(4) 3_666 . . 3_666 ?
F24 C86 F29 S9 139.9(6) 3_666 . . 3_666 ?
F24 C86 S10 C85 -147(4) 3_666 . . 3_666 ?
F24 C86 S10 N1A 116.0(14) 3_666 . . . ?
F24 C86 S10 N1A 49.8(14) 3_666 . . 3_666 ?
F24 C86 S10 O20 -41.2(14) 3_666 . . 3_666 ?
F24 C86 S10 O21 -7.1(15) 3_666 . . . ?
F24 C86 S10 O22 -131.3(14) 3_666 . . . ?
F24 C86 S10 O23 -152.1(13) 3_666 . . 3_666 ?
F24 C86 S10 S9 -30.5(13) 3_666 . . 3_666 ?
F25 C85 F24 C86 -36.2(19) 3_666 . . 3_666 ?
F25 C85 F24 F29 -128.5(5) 3_666 . . 3_666 ?
F25 C85 F26 C86 42.8(18) 3_666 . . 3_666 ?
F25 C85 F26 F27 -165(3) 3_666 . . 3_666 ?
F25 C85 F28 C86 -87(4) 3_666 . . 3_666 ?
F25 C85 F28 F27 127.7(19) 3_666 . . 3_666 ?
F25 C85 F28 F29 -39.3(14) 3_666 . . 3_666 ?
F25 C85 S9 C86 2(3) 3_666 . . 3_666 ?
F25 C85 S9 F29 96.4(6) 3_666 . . 3_666 ?
F25 C85 S9 N1A -19.4(4) 3_666 . . . ?
F25 C85 S9 N1A -80.8(4) 3_666 . . 3_666 ?
F25 C85 S9 O20 93.4(4) 3_666 . . . ?
F25 C85 S9 O21 46.3(8) 3_666 . . 3_666 ?
F25 C85 S9 O22 -163.6(4) 3_666 . . 3_666 ?
F25 C85 S9 O23 -142.5(4) 3_666 . . . ?
F25 C85 S9 S10 -109.7(6) 3_666 . . 3_666 ?
F25 C86 F27 C85 115(3) . . . 3_666 ?
F25 C86 F27 F26 -36(3) . . . 3_666 ?
F25 C86 F27 F28 137.4(6) . . . 3_666 ?
F25 C86 F29 C85 -115(2) . . . 3_666 ?
F25 C86 F29 F24 -27.4(4) . . . 3_666 ?
F25 C86 F29 F28 -140.8(6) . . . 3_666 ?
F25 C86 F29 S9 112.5(7) . . . 3_666 ?
F25 C86 S10 C85 161(3) . . . 3_666 ?
F25 C86 S10 N1A 64.1(6) . . . . ?
F25 C86 S10 N1A -2.2(5) . . . 3_666 ?
F25 C86 S10 O20 -93.2(6) . . . 3_666 ?
F25 C86 S10 O21 -59.1(6) . . . . ?
F25 C86 S10 O22 176.7(6) . . . . ?
F25 C86 S10 O23 155.9(6) . . . 3_666 ?
F25 C86 S10 S9 -82.5(8) . . . 3_666 ?
F26 C85 F24 C86 -103(2) . . . 3_666 ?
F26 C85 F24 F25 -66.6(7) . . . 3_666 ?
F26 C85 F24 F29 164.9(9) . . . 3_666 ?
F26 C85 F28 C86 148(4) . . . 3_666 ?
F26 C85 F28 F27 2.4(12) . . . 3_666 ?
F26 C85 F28 F29 -164.6(10) . . . 3_666 ?
F26 C85 S9 C86 85(3) . . . 3_666 ?
F26 C85 S9 F29 -180.0(10) . . . 3_666 ?
F26 C85 S9 N1A 64.3(8) . . . . ?
F26 C85 S9 N1A 2.8(8) . . . 3_666 ?
F26 C85 S9 O20 177.1(7) . . . . ?
F26 C85 S9 O21 130.0(8) . . . 3_666 ?
F26 C85 S9 O22 -80.0(8) . . . 3_666 ?
F26 C85 S9 O23 -58.9(8) . . . . ?
F26 C85 S9 S10 -26.0(10) . . . 3_666 ?
F26 C86 F25 C85 -52(2) 3_666 . . 3_666 ?
F26 C86 F25 F24 -99.1(6) 3_666 . . 3_666 ?
F26 C86 F27 C85 151(4) 3_666 . . 3_666 ?
F26 C86 F27 F28 173(3) 3_666 . . 3_666 ?
F26 C86 F29 C85 -10.3(14) 3_666 . . 3_666 ?
F26 C86 F29 F24 77.7(9) 3_666 . . 3_666 ?
F26 C86 F29 F28 -35.7(9) 3_666 . . 3_666 ?
F26 C86 F29 S9 -142.4(12) 3_666 . . 3_666 ?
F26 C86 S10 C85 62(3) 3_666 . . 3_666 ?
F26 C86 S10 N1A -34.4(7) 3_666 . . . ?
F26 C86 S10 N1A -100.6(6) 3_666 . . 3_666 ?
F26 C86 S10 O20 168.4(6) 3_666 . . 3_666 ?
F26 C86 S10 O21 -157.5(6) 3_666 . . . ?
F26 C86 S10 O22 78.3(7) 3_666 . . . ?
F26 C86 S10 O23 57.4(8) 3_666 . . 3_666 ?
F26 C86 S10 S9 179.0(10) 3_666 . . 3_666 ?
F27 C85 F24 C86 -122(2) 3_666 . . 3_666 ?
F27 C85 F24 F25 -85.4(9) 3_666 . . 3_666 ?
F27 C85 F24 F29 146.1(11) 3_666 . . 3_666 ?
F27 C85 F26 C86 -152(4) 3_666 . . 3_666 ?
F27 C85 F28 C86 145(4) 3_666 . . 3_666 ?
F27 C85 F28 F29 -167.0(10) 3_666 . . 3_666 ?
F27 C85 S9 C86 106(3) 3_666 . . 3_666 ?
F27 C85 S9 F29 -159.2(12) 3_666 . . 3_666 ?
F27 C85 S9 N1A 85.1(9) 3_666 . . . ?
F27 C85 S9 N1A 23.6(10) 3_666 . . 3_666 ?
F27 C85 S9 O20 -162.2(9) 3_666 . . . ?
F27 C85 S9 O21 150.8(9) 3_666 . . 3_666 ?
F27 C85 S9 O22 -59.2(10) 3_666 . . 3_666 ?
F27 C85 S9 O23 -38.1(10) 3_666 . . . ?
F27 C85 S9 S10 -5.2(12) 3_666 . . 3_666 ?
F27 C86 F25 C85 -41(2) . . . 3_666 ?
F27 C86 F25 F24 -88.0(7) . . . 3_666 ?
F27 C86 F29 C85 0.8(15) . . . 3_666 ?
F27 C86 F29 F24 88.8(8) . . . 3_666 ?
F27 C86 F29 F28 -24.6(8) . . . 3_666 ?
F27 C86 F29 S9 -131.3(10) . . . 3_666 ?
F27 C86 S10 C85 42(2) . . . 3_666 ?
F27 C86 S10 N1A -120.8(8) . . . 3_666 ?
F27 C86 S10 N1A -54.6(8) . . . . ?
F27 C86 S10 O20 148.1(8) . . . 3_666 ?
F27 C86 S10 O21 -177.8(7) . . . . ?
F27 C86 S10 O22 58.0(8) . . . . ?
F27 C86 S10 O23 37.2(9) . . . 3_666 ?
F27 C86 S10 S9 158.8(11) . . . 3_666 ?
F28 C85 F24 C86 139(2) . . . 3_666 ?
F28 C85 F24 F25 175.2(7) . . . 3_666 ?
F28 C85 F24 F29 46.7(5) . . . 3_666 ?
F28 C85 F26 C86 -159(2) . . . 3_666 ?
F28 C85 F26 F27 -7(3) . . . 3_666 ?
F28 C85 S9 C86 -153(3) . . . 3_666 ?
F28 C85 S9 F29 -58.5(6) . . . 3_666 ?
F28 C85 S9 N1A -174.3(6) . . . . ?
F28 C85 S9 N1A 124.2(6) . . . 3_666 ?
F28 C85 S9 O20 -61.5(7) . . . . ?
F28 C85 S9 O21 -108.6(7) . . . 3_666 ?
F28 C85 S9 O22 41.4(7) . . . 3_666 ?
F28 C85 S9 O23 62.5(7) . . . . ?
F28 C85 S9 S10 95.4(8) . . . 3_666 ?
F28 C86 F25 C85 28.8(18) 3_666 . . 3_666 ?
F28 C86 F25 F24 -17.9(8) 3_666 . . 3_666 ?
F28 C86 F27 C85 -22(2) 3_666 . . 3_666 ?
F28 C86 F27 F26 -173(3) 3_666 . . 3_666 ?
F28 C86 F29 C85 25.5(18) 3_666 . . 3_666 ?
F28 C86 F29 F24 113.4(4) 3_666 . . 3_666 ?
F28 C86 F29 S9 -106.7(5) 3_666 . . 3_666 ?
F28 C86 S10 C85 -27(2) 3_666 . . 3_666 ?
F28 C86 S10 N1A 170.3(5) 3_666 . . 3_666 ?
F28 C86 S10 N1A -123.5(5) 3_666 . . . ?
F28 C86 S10 O20 79.3(5) 3_666 . . 3_666 ?
F28 C86 S10 O21 113.4(5) 3_666 . . . ?
F28 C86 S10 O22 -10.8(6) 3_666 . . . ?
F28 C86 S10 O23 -31.7(7) 3_666 . . 3_666 ?
F28 C86 S10 S9 89.9(8) 3_666 . . 3_666 ?
F29 C85 F24 C86 92(2) 3_666 . . 3_666 ?
F29 C85 F24 F25 128.5(5) 3_666 . . 3_666 ?
F29 C85 F26 C86 142(5) 3_666 . . 3_666 ?
F29 C85 F26 F27 -66(5) 3_666 . . 3_666 ?
F29 C85 F28 C86 -48(3) 3_666 . . 3_666 ?
F29 C85 F28 F27 167.0(10) 3_666 . . 3_666 ?
F29 C85 S9 C86 -95(3) 3_666 . . 3_666 ?
F29 C85 S9 N1A -115.8(5) 3_666 . . . ?
F29 C85 S9 N1A -177.2(4) 3_666 . . 3_666 ?
F29 C85 S9 O20 -3.0(5) 3_666 . . . ?
F29 C85 S9 O21 -50.1(9) 3_666 . . 3_666 ?
F29 C85 S9 O22 100.0(5) 3_666 . . 3_666 ?
F29 C85 S9 O23 121.1(5) 3_666 . . . ?
F29 C85 S9 S10 153.9(6) 3_666 . . 3_666 ?
F29 C86 F25 C85 77(2) . . . 3_666 ?
F29 C86 F25 F24 30.4(5) . . . 3_666 ?
F29 C86 F27 C85 -1(2) . . . 3_666 ?
F29 C86 F27 F26 -152(3) . . . 3_666 ?
F29 C86 F27 F28 20.8(7) . . . 3_666 ?
F29 C86 S10 C85 -80(3) . . . 3_666 ?
F29 C86 S10 N1A -176.7(5) . . . . ?
F29 C86 S10 N1A 117.1(6) . . . 3_666 ?
F29 C86 S10 O20 26.1(5) . . . 3_666 ?
F29 C86 S10 O21 60.2(6) . . . . ?
F29 C86 S10 O22 -64.0(6) . . . . ?
F29 C86 S10 O23 -84.9(7) . . . 3_666 ?
F29 C86 S10 S9 36.7(7) . . . 3_666 ?
N1A N1A S9 C85 -96.2(4) 3_666 . . . ?
N1A N1A S9 C86 -100.2(4) 3_666 . . 3_666 ?
N1A N1A S9 F29 -132.1(3) 3_666 . . 3_666 ?
N1A N1A S9 O20 153.7(3) 3_666 . . . ?
N1A N1A S9 O21 117.9(4) 3_666 . . 3_666 ?
N1A N1A S9 O22 22.8(6) 3_666 . . 3_666 ?
N1A N1A S9 O23 18.5(4) 3_666 . . . ?
N1A N1A S9 S10 21.6(4) 3_666 . . 3_666 ?
N1A N1A S10 C85 -83.4(3) 3_666 . . 3_666 ?
N1A N1A S10 C86 -72.7(4) 3_666 . . . ?
N1A N1A S10 O20 19.4(8) 3_666 . . 3_666 ?
N1A N1A S10 O21 41.3(4) 3_666 . . . ?
N1A N1A S10 O22 177.9(4) 3_666 . . . ?
N1A N1A S10 O23 173.0(4) 3_666 . . 3_666 ?
N1A N1A S10 S9 -38.7(7) 3_666 . . 3_666 ?
N1A O21 S10 C85 76.9(3) 3_666 . . 3_666 ?
N1A O21 S10 C86 69.9(4) 3_666 . . . ?
N1A O21 S10 N1A -45.1(4) 3_666 . . . ?
N1A O21 S10 O20 123.0(4) 3_666 . . 3_666 ?
N1A O21 S10 O22 -176.8(4) 3_666 . . . ?
N1A O21 S10 O23 -152.1(6) 3_666 . . 3_666 ?
N1A O21 S10 S9 87.4(5) 3_666 . . 3_666 ?
N1A O23 S9 C85 95.5(4) 3_666 . . . ?
N1A O23 S9 C86 88.3(5) 3_666 . . 3_666 ?
N1A O23 S9 F29 130.9(3) 3_666 . . 3_666 ?
N1A O23 S9 N1A -18.5(4) 3_666 . . . ?
N1A O23 S9 O20 -149.4(3) 3_666 . . . ?
N1A O23 S9 O21 -89.7(3) 3_666 . . 3_666 ?
N1A O23 S9 O22 169.2(12) 3_666 . . 3_666 ?
N1A O23 S9 S10 -24.0(7) 3_666 . . 3_666 ?
O20 O21 S10 C85 -46.1(4) 3_666 . . 3_666 ?
O20 O21 S10 C86 -53.2(4) 3_666 . . . ?
O20 O21 S10 N1A -123.0(4) 3_666 . . 3_666 ?
O20 O21 S10 N1A -168.1(3) 3_666 . . . ?
O20 O21 S10 O22 60.1(4) 3_666 . . . ?
O20 O21 S10 O23 84.9(6) 3_666 . . 3_666 ?
O20 O21 S10 S9 -35.6(5) 3_666 . . 3_666 ?
O21 N1A S9 C85 146.0(4) 3_666 . . . ?
O21 N1A S9 C86 141.9(4) 3_666 . . 3_666 ?
O21 N1A S9 F29 110.0(3) 3_666 . . 3_666 ?
O21 N1A S9 N1A -117.9(4) 3_666 . . 3_666 ?
O21 N1A S9 O20 35.9(3) 3_666 . . . ?
O21 N1A S9 O22 -95.0(5) 3_666 . . 3_666 ?
O21 N1A S9 O23 -99.4(4) 3_666 . . . ?
O21 N1A S9 S10 -96.3(5) 3_666 . . 3_666 ?
O21 N1A S10 C85 -26.3(6) 3_666 . . 3_666 ?
O21 N1A S10 C86 -15.5(6) 3_666 . . . ?
O21 N1A S10 N1A 57.1(4) 3_666 . . 3_666 ?
O21 N1A S10 O20 76.6(9) 3_666 . . 3_666 ?
O21 N1A S10 O21 98.4(5) 3_666 . . . ?
O21 N1A S10 O22 -125.0(5) 3_666 . . . ?
O21 N1A S10 O23 -129.9(6) 3_666 . . 3_666 ?
O21 N1A S10 S9 18.4(10) 3_666 . . 3_666 ?
O21 O20 S9 C85 -150.2(4) 3_666 . . . ?
O21 O20 S9 C86 -138.5(5) 3_666 . . 3_666 ?
O21 O20 S9 F29 -152.0(3) 3_666 . . 3_666 ?
O21 O20 S9 N1A 17.3(6) 3_666 . . 3_666 ?
O21 O20 S9 N1A -40.5(3) 3_666 . . . ?
O21 O20 S9 O22 109.0(4) 3_666 . . 3_666 ?
O21 O20 S9 O23 94.5(4) 3_666 . . . ?
O21 O20 S9 S10 57.5(7) 3_666 . . 3_666 ?
O22 O23 S9 C85 -73.7(11) 3_666 . . . ?
O22 O23 S9 C86 -80.9(12) 3_666 . . 3_666 ?
O22 O23 S9 F29 -38.3(12) 3_666 . . 3_666 ?
O22 O23 S9 N1A -169.2(12) 3_666 . . 3_666 ?
O22 O23 S9 N1A 172.3(10) 3_666 . . . ?
O22 O23 S9 O20 41.4(12) 3_666 . . . ?
O22 O23 S9 O21 101.1(11) 3_666 . . 3_666 ?
O22 O23 S9 S10 166.8(15) 3_666 . . 3_666 ?
O23 N1A S9 C85 -58.7(10) 3_666 . . . ?
O23 N1A S9 C86 -62.7(10) 3_666 . . 3_666 ?
O23 N1A S9 F29 -94.6(10) 3_666 . . 3_666 ?
O23 N1A S9 N1A 37.5(8) 3_666 . . 3_666 ?
O23 N1A S9 O20 -168.8(9) 3_666 . . . ?
O23 N1A S9 O21 155.3(10) 3_666 . . 3_666 ?
O23 N1A S9 O22 60.3(11) 3_666 . . 3_666 ?
O23 N1A S9 O23 56.0(11) 3_666 . . . ?
O23 N1A S9 S10 59.0(11) 3_666 . . 3_666 ?
O23 N1A S10 C85 103.6(4) 3_666 . . 3_666 ?
O23 N1A S10 C86 114.3(5) 3_666 . . . ?
O23 N1A S10 N1A -173.0(4) 3_666 . . 3_666 ?
O23 N1A S10 O20 -153.5(8) 3_666 . . 3_666 ?
O23 N1A S10 O21 -131.7(5) 3_666 . . . ?
O23 N1A S10 O22 4.9(5) 3_666 . . . ?
O23 N1A S10 S9 148.3(8) 3_666 . . 3_666 ?
O23 O22 S10 C85 -120.7(14) 3_666 . . 3_666 ?
O23 O22 S10 C86 -123.6(13) 3_666 . . . ?
O23 O22 S10 N1A -12.7(14) 3_666 . . . ?
O23 O22 S10 O20 159.3(13) 3_666 . . 3_666 ?
O23 O22 S10 O21 123.0(13) 3_666 . . . ?
O23 O22 S10 S9 -168.0(14) 3_666 . . 3_666 ?
S9 C85 F24 C86 20.8(16) . . . 3_666 ?
S9 C85 F24 F25 56.9(5) . . . 3_666 ?
S9 C85 F24 F29 -71.6(5) . . . 3_666 ?
S9 C85 F26 C86 -37.9(17) . . . 3_666 ?
S9 C85 F26 F27 114(3) . . . 3_666 ?
S9 C85 F28 C86 24(3) . . . 3_666 ?
S9 C85 F28 F27 -120.7(10) . . . 3_666 ?
S9 C85 F28 F29 72.3(5) . . . 3_666 ?
S9 C86 F25 C85 -178(3) 3_666 . . 3_666 ?
S9 C86 F25 F24 135.1(7) 3_666 . . 3_666 ?
S9 C86 F27 C85 -116(3) 3_666 . . 3_666 ?
S9 C86 F27 F26 93(3) 3_666 . . 3_666 ?
S9 C86 F27 F28 -94.5(9) 3_666 . . 3_666 ?
S9 C86 F29 C85 132(2) 3_666 . . 3_666 ?
S9 C86 F29 F24 -139.9(6) 3_666 . . 3_666 ?
S9 C86 F29 F28 106.7(5) 3_666 . . 3_666 ?
S9 C86 S10 C85 -117(3) 3_666 . . 3_666 ?
S9 C86 S10 N1A 80.4(6) 3_666 . . 3_666 ?
S9 C86 S10 N1A 146.6(7) 3_666 . . . ?
S9 C86 S10 O20 -10.7(6) 3_666 . . 3_666 ?
S9 C86 S10 O21 23.4(6) 3_666 . . . ?
S9 C86 S10 O22 -100.8(7) 3_666 . . . ?
S9 C86 S10 O23 -121.6(8) 3_666 . . 3_666 ?
S9 N1A S9 C85 -96.2(4) 3_666 . . . ?
S9 N1A S9 C86 -100.2(4) 3_666 . . 3_666 ?
S9 N1A S9 F29 -132.1(3) 3_666 . . 3_666 ?
S9 N1A S9 N1A -0.003(1) 3_666 . . 3_666 ?
S9 N1A S9 O20 153.7(3) 3_666 . . . ?
S9 N1A S9 O21 117.8(4) 3_666 . . 3_666 ?
S9 N1A S9 O22 22.8(6) 3_666 . . 3_666 ?
S9 N1A S9 O23 18.5(4) 3_666 . . . ?
S9 N1A S9 S10 21.6(4) 3_666 . . 3_666 ?
S9 N1A S10 C85 -44.7(7) 3_666 . . 3_666 ?
S9 N1A S10 C85 -94.4(4) . . . 3_666 ?
S9 N1A S10 C86 -34.0(7) 3_666 . . . ?
S9 N1A S10 C86 -83.7(5) . . . . ?
S9 N1A S10 N1A -11.0(2) . . . 3_666 ?
S9 N1A S10 N1A 38.7(7) 3_666 . . 3_666 ?
S9 N1A S10 O20 8.4(10) . . . 3_666 ?
S9 N1A S10 O20 58.2(8) 3_666 . . 3_666 ?
S9 N1A S10 O21 80.0(7) 3_666 . . . ?
S9 N1A S10 O21 30.3(5) . . . . ?
S9 N1A S10 O22 -143.4(8) 3_666 . . . ?
S9 N1A S10 O22 166.9(4) . . . . ?
S9 N1A S10 O23 162.0(5) . . . 3_666 ?
S9 N1A S10 O23 -148.3(8) 3_666 . . 3_666 ?
S9 N1A S10 S9 -49.7(9) . . . 3_666 ?
S9 O21 S10 C85 -10.5(5) 3_666 . . 3_666 ?
S9 O21 S10 C86 -17.6(5) 3_666 . . . ?
S9 O21 S10 N1A -87.4(5) 3_666 . . 3_666 ?
S9 O21 S10 N1A -132.5(6) 3_666 . . . ?
S9 O21 S10 O20 35.6(5) 3_666 . . 3_666 ?
S9 O21 S10 O22 95.7(6) 3_666 . . . ?
S9 O21 S10 O23 120.5(7) 3_666 . . 3_666 ?
S9 O22 S10 C85 47.3(5) 3_666 . . 3_666 ?
S9 O22 S10 C86 44.4(5) 3_666 . . . ?
S9 O22 S10 N1A 155.2(6) 3_666 . . . ?
S9 O22 S10 O20 -32.7(4) 3_666 . . 3_666 ?
S9 O22 S10 O21 -69.0(5) 3_666 . . . ?
S9 O22 S10 O23 168.0(14) 3_666 . . 3_666 ?
S10 C85 F24 C86 12.4(15) 3_666 . . 3_666 ?
S10 C85 F24 F25 48.6(6) 3_666 . . 3_666 ?
S10 C85 F24 F29 -79.9(6) 3_666 . . 3_666 ?
S10 C85 F26 C86 -43.8(18) 3_666 . . 3_666 ?
S10 C85 F26 F27 108(3) 3_666 . . 3_666 ?
S10 C85 F28 C86 39(3) 3_666 . . 3_666 ?
S10 C85 F28 F27 -106.7(10) 3_666 . . 3_666 ?
S10 C85 F28 F29 86.3(6) 3_666 . . 3_666 ?
S10 C85 S9 C86 111(3) 3_666 . . 3_666 ?
S10 C85 S9 F29 -153.9(6) 3_666 . . 3_666 ?
S10 C85 S9 N1A 90.3(6) 3_666 . . . ?
S10 C85 S9 N1A 28.8(5) 3_666 . . 3_666 ?
S10 C85 S9 O20 -156.9(7) 3_666 . . . ?
S10 C85 S9 O21 156.0(10) 3_666 . . 3_666 ?
S10 C85 S9 O22 -53.9(5) 3_666 . . 3_666 ?
S10 C85 S9 O23 -32.9(5) 3_666 . . . ?
S10 C86 F25 C85 -162(3) . . . 3_666 ?
S10 C86 F25 F24 151.0(7) . . . 3_666 ?
S10 C86 F27 C85 -123(3) . . . 3_666 ?
S10 C86 F27 F26 86(3) . . . 3_666 ?
S10 C86 F27 F28 -101.1(6) . . . 3_666 ?
S10 C86 F29 C85 123(2) . . . 3_666 ?
S10 C86 F29 F24 -149.0(6) . . . 3_666 ?
S10 C86 F29 F28 97.6(5) . . . 3_666 ?
S10 C86 F29 S9 -9.08(15) . . . 3_666 ?
S10 N1A S9 C85 -86.7(5) . . . . ?
S10 N1A S9 C85 -117.7(5) 3_666 . . . ?
S10 N1A S9 C86 -121.8(5) 3_666 . . 3_666 ?
S10 N1A S9 C86 -90.7(5) . . . 3_666 ?
S10 N1A S9 F29 -122.6(3) . . . 3_666 ?
S10 N1A S9 F29 -153.7(5) 3_666 . . 3_666 ?
S10 N1A S9 N1A -21.6(4) 3_666 . . 3_666 ?
S10 N1A S9 N1A 9.49(18) . . . 3_666 ?
S10 N1A S9 O20 132.2(5) 3_666 . . . ?
S10 N1A S9 O20 163.2(4) . . . . ?
S10 N1A S9 O21 96.3(5) 3_666 . . 3_666 ?
S10 N1A S9 O21 127.3(5) . . . 3_666 ?
S10 N1A S9 O22 32.3(7) . . . 3_666 ?
S10 N1A S9 O22 1.3(5) 3_666 . . 3_666 ?
S10 N1A S9 O23 -3.1(4) 3_666 . . . ?
S10 N1A S9 O23 28.0(6) . . . . ?
S10 N1A S9 S10 31.0(6) . . . 3_666 ?
S10 N1A S10 C85 -83.4(3) 3_666 . . 3_666 ?
S10 N1A S10 C86 -72.7(4) 3_666 . . . ?
S10 N1A S10 N1A 0.002(1) 3_666 . . 3_666 ?
S10 N1A S10 O20 19.4(8) 3_666 . . 3_666 ?
S10 N1A S10 O21 41.3(4) 3_666 . . . ?
S10 N1A S10 O22 177.9(4) 3_666 . . . ?
S10 N1A S10 O23 173.0(4) 3_666 . . 3_666 ?
S10 N1A S10 S9 -38.7(7) 3_666 . . 3_666 ?
S10 O20 S9 C85 152.3(8) 3_666 . . . ?
S10 O20 S9 C86 164.0(8) 3_666 . . 3_666 ?
S10 O20 S9 F29 150.5(7) 3_666 . . 3_666 ?
S10 O20 S9 N1A -40.2(6) 3_666 . . 3_666 ?
S10 O20 S9 N1A -98.0(7) 3_666 . . . ?
S10 O20 S9 O21 -57.5(7) 3_666 . . 3_666 ?
S10 O20 S9 O22 51.5(6) 3_666 . . 3_666 ?
S10 O20 S9 O23 37.0(6) 3_666 . . . ?
S10 O23 S9 C85 119.6(8) 3_666 . . . ?
S10 O23 S9 C86 112.4(8) 3_666 . . 3_666 ?
S10 O23 S9 F29 155.0(8) 3_666 . . 3_666 ?
S10 O23 S9 N1A 5.5(7) 3_666 . . . ?
S10 O23 S9 N1A 24.0(7) 3_666 . . 3_666 ?
S10 O23 S9 O20 -125.4(8) 3_666 . . . ?
S10 O23 S9 O21 -65.7(7) 3_666 . . 3_666 ?
S10 O23 S9 O22 -166.8(15) 3_666 . . 3_666 ?
O24 S11 C87 F1 62.8(17) . . . . ?
O24 S11 C87 F30 -177(2) . . . . ?
O24 S11 C87 F31 -40(3) . . . . ?

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_vrf_PLAT241_sad                 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O7 Check 
RESPONSE: A high Ueq as compared to its neighbors was noted on atom O7 of a 
disordered triflimide molecule. This is likely because it is a shared atom 
between two parts of disorder on the triflimide molecule. However, this 
oxygen atom could not be split across two positions in a reasonable fashion 
to improve the model and was left as-is.
;


####################################################################### 
# 
# 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_final
_database_code_depnum_ccdc_archive 'CCDC 2349138'
loop_
_audit_author_name
_audit_author_address
'Matthew See'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_audit_creation_date             2024-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H28 N8), 0.5(C4 H10 O), O'
_chemical_formula_sum            'C62 H61 N16 O1.50'
_chemical_formula_weight         1054.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0115 0.0064 '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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   24.0364(12)
_cell_length_b                   14.7281(7)
_cell_length_c                   19.7560(16)
_cell_angle_alpha                90
_cell_angle_beta                 126.263(2)
_cell_angle_gamma                90
_cell_volume                     5639.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1265 before and 0.0851 after correction.
The Ratio of minimum to maximum transmission is 0.8911.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37779
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         26.105
_diffrn_reflns_theta_min         1.738
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   ?
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                9650
_reflns_number_total             10320
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 4234 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         10320
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.063
_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)+(0.0809P)²+6.5676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1542
_refine_special_details          
;The solid-state molecular structure of MTN exhibits two MTN molecules 
in the asymmetric unit. Half a molecule of diethyl ether was modeled in 
the asymmetric unit, along with one molecule of H2O (of which, H-atoms 
were omitted). All non-hydrogen atoms were refined anisotropically and the 
H atoms were treated as riding models. 

A residual electron density peak was noted near atom C63 of the diethyl ether 
molecule. This peak could not be assigned in a chemically reasonable fashion 
and was left as-is. There are no indications in the data to suggest twinning.

Missing H-atoms are noted for atoms O2 and O3 of the two water molecules. 
H-atoms could be reasonably located, assigned, or refined in the model as 
there is no clear H-bonding interactions. As such, these H-atoms were 
omitted from the model and left as-is.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C61
 1.41 with sigma of 0.02
 O1-C62
 1.42 with sigma of 0.02
 C60-C61
 1.48 with sigma of 0.02
 C62-C63
 1.5 with sigma of 0.02
 O1-C60 = O1-C63
 2.37 with sigma of 0.04
 C60-C61 \\sim C62-C63
 with sigma of 0.02
 O1-C61 \\sim O1-C62
 with sigma of 0.02
 C60-O1 \\sim O1-C63
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1 \\sim C60 \\sim C61 \\sim C62 \\sim C63: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C63 \\sim O1 \\sim C61 \\sim C62 \\sim C60: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 O1, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O1(0.5) C60(0.5) H60A(0.5) H60B(0.5) H60C(0.5) C61(0.5) H61A(0.5)
 H61B(0.5) C62(0.5) H62A(0.5) H62B(0.5) C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B)
6.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C17(H17), C20(H20), C22(H22), C23(H23), C26(H26), C28(H28),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C41(H41), C42(H42), C45(H45),
  C46(H46), C48(H48), C49(H49), C58(H58)
6.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C1A(H1AA,H1AB,H1AC), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C47(H47A,H47B,H47C), C51(H51A,H51B,H51C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.27430(18) 0.4904(2) 0.7997(2) 0.0279(7) Uani 1 1 d . . . . .
N2 N -0.06725(17) 0.0665(2) 0.3235(2) 0.0272(7) Uani 1 1 d . . . . .
N3 N 0.0302(2) 0.3060(2) 0.3347(2) 0.0343(8) Uani 1 1 d . . . . .
N4 N 0.23681(19) 0.4046(2) 0.6932(2) 0.0332(8) Uani 1 1 d . . . . .
N5 N 0.21911(19) 0.4719(3) 0.7198(2) 0.0352(8) Uani 1 1 d . . . . .
N6 N 0.39487(17) 0.2735(2) 0.8164(2) 0.0248(7) Uani 1 1 d . . . . .
N7 N 0.48445(18) 0.1728(2) 0.8850(2) 0.0271(7) Uani 1 1 d . . . . .
N8 N -0.06289(18) -0.1826(3) 0.5811(2) 0.0324(8) Uani 1 1 d . . . . .
N9 N -0.09185(16) -0.0478(2) 0.3797(2) 0.0260(7) Uani 1 1 d . . . . .
N10 N 0.66083(19) 0.0654(3) 1.0990(2) 0.0339(8) Uani 1 1 d . . . . .
N11 N -0.0020(3) 0.3139(3) 0.2508(2) 0.0496(11) Uani 1 1 d . . . . .
N12 N 0.6210(2) 0.0046(3) 0.9795(2) 0.0386(9) Uani 1 1 d . . . . .
N13 N -0.1106(2) -0.2487(3) 0.5375(3) 0.0430(10) Uani 1 1 d . . . . .
N14 N -0.1397(2) -0.2333(3) 0.4570(2) 0.0400(9) Uani 1 1 d . . . . .
N15 N 0.6710(2) -0.0023(3) 1.0598(2) 0.0408(9) Uani 1 1 d . . . . .
C1 C 0.2746(2) 0.5646(3) 0.8470(2) 0.0296(9) Uani 1 1 d . . . . .
C2 C 0.3032(2) 0.3795(3) 0.7552(2) 0.0261(8) Uani 1 1 d . . . . .
N16 N -0.0440(3) 0.2437(3) 0.2151(2) 0.0506(12) Uani 1 1 d . . . . .
C3 C 0.2445(2) 0.5535(3) 0.8889(3) 0.0291(9) Uani 1 1 d . . . . .
C4 C 0.2867(2) 0.7037(3) 0.9496(2) 0.0299(9) Uani 1 1 d . . . . .
C5 C 0.4037(2) 0.1612(3) 0.7331(3) 0.0274(8) Uani 1 1 d . . . . .
C6 C -0.12589(19) -0.1226(3) 0.3718(3) 0.0257(8) Uani 1 1 d . . . . .
C7 C -0.10415(19) -0.0103(3) 0.3096(2) 0.0260(8) Uani 1 1 d . . . . .
C8 C 0.1770(2) 0.4983(3) 0.5016(3) 0.0311(9) Uani 1 1 d . . . . .
C9 C 0.1106(2) 0.5013(3) 0.4792(3) 0.0327(9) Uani 1 1 d . . . . .
H9 H 0.099040 0.546811 0.503092 0.039 Uiso 1 1 calc R U . . .
C10 C -0.0605(2) -0.1259(3) 0.5298(3) 0.0285(8) Uani 1 1 d . . . . .
H10 H -0.031517 -0.074505 0.544860 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0600(2) 0.4397(3) 0.4228(3) 0.0327(9) Uani 1 1 d . . . . .
C12 C 0.1472(2) 0.3652(3) 0.4146(3) 0.0321(9) Uani 1 1 d . . . . .
C13 C -0.0200(2) -0.1800(3) 0.6719(3) 0.0311(9) Uani 1 1 d . . . . .
C14 C 0.3081(2) 0.6448(3) 0.8524(3) 0.0323(9) Uani 1 1 d . . . . .
C15 C -0.0775(2) 0.1079(3) 0.2580(3) 0.0304(9) Uani 1 1 d . . . . .
C16 C 0.3385(2) 0.3048(3) 0.7462(2) 0.0260(8) Uani 1 1 d . . . . .
C17 C 0.3445(2) 0.1980(3) 0.6591(3) 0.0303(9) Uani 1 1 d . . . . .
H17 H 0.327308 0.173068 0.605771 0.036 Uiso 1 1 calc R U . . .
C18 C -0.1517(2) -0.0474(3) 0.2287(3) 0.0282(8) Uani 1 1 d . . . . .
C19 C -0.1097(2) -0.1588(3) 0.4501(3) 0.0299(9) Uani 1 1 d . . . . .
C20 C 0.3274(2) 0.4344(3) 0.8237(3) 0.0283(8) Uani 1 1 d . . . . .
H20 H 0.371600 0.433142 0.876253 0.034 Uiso 1 1 calc R U . . .
C21 C 0.7932(2) 0.0970(3) 1.3615(3) 0.0381(11) Uani 1 1 d . . . . .
C22 C 0.1945(2) 0.4302(3) 0.4692(3) 0.0334(9) Uani 1 1 d . . . . .
H22 H 0.240171 0.427832 0.484774 0.040 Uiso 1 1 calc R U . . .
C23 C 0.3139(2) 0.7125(3) 0.9044(3) 0.0316(9) Uani 1 1 d . . . . .
H23 H 0.337323 0.766974 0.909574 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5177(2) 0.1012(3) 0.8843(3) 0.0295(9) Uani 1 1 d . . . . .
C25 C 0.0808(2) 0.3719(3) 0.3923(2) 0.0306(9) Uani 1 1 d . . . . .
C26 C 0.0088(2) 0.2319(3) 0.3522(3) 0.0309(9) Uani 1 1 d . . . . .
H26 H 0.022748 0.211824 0.405892 0.037 Uiso 1 1 calc R U . . .
C27 C -0.0377(2) 0.1911(3) 0.2764(3) 0.0341(10) Uani 1 1 d . . . . .
C28 C 0.3125(2) 0.2698(3) 0.6659(3) 0.0293(9) Uani 1 1 d . . . . .
H28 H 0.272911 0.296223 0.616988 0.035 Uiso 1 1 calc R U . . .
C29 C -0.0312(2) -0.1135(3) 0.7116(3) 0.0325(9) Uani 1 1 d . . . . .
C30 C 0.4399(2) 0.0840(3) 0.7355(3) 0.0330(9) Uani 1 1 d . . . . .
H30 H 0.424792 0.053379 0.684918 0.040 Uiso 1 1 calc R U . . .
C31 C 0.3372(3) 0.6562(3) 0.8031(3) 0.0433(11) Uani 1 1 d . . . . .
H31A H 0.351714 0.719362 0.807041 0.065 Uiso 1 1 calc R U . . .
H31B H 0.301827 0.640711 0.744146 0.065 Uiso 1 1 calc R U . . .
H31C H 0.377069 0.615959 0.826095 0.065 Uiso 1 1 calc R U . . .
C32 C 0.7958(2) 0.1573(3) 1.3090(3) 0.0373(10) Uani 1 1 d . . . . .
H32 H 0.828066 0.205826 1.333192 0.045 Uiso 1 1 calc R U . . .
C1A C -0.0125(3) 0.4434(4) 0.3971(3) 0.0437(11) Uani 1 1 d . . . . .
H1AA H -0.020823 0.391142 0.420689 0.066 Uiso 1 1 calc R U . . .
H1AB H -0.044978 0.441904 0.335718 0.066 Uiso 1 1 calc R U . . .
H1AC H -0.019060 0.499652 0.418103 0.066 Uiso 1 1 calc R U . . .
C33 C -0.1745(2) -0.1648(3) 0.2931(3) 0.0309(9) Uani 1 1 d . . . . .
H33 H -0.198245 -0.218247 0.289576 0.037 Uiso 1 1 calc R U . . .
C34 C 0.2507(2) 0.6240(3) 0.9392(3) 0.0304(9) Uani 1 1 d . . . . .
H34 H 0.229921 0.618128 0.967543 0.036 Uiso 1 1 calc R U . . .
C35 C -0.1234(2) 0.0757(3) 0.1743(3) 0.0346(9) Uani 1 1 d . . . . .
H35 H -0.128371 0.107135 0.128975 0.042 Uiso 1 1 calc R U . . .
C36 C 0.2964(3) 0.7779(3) 1.0085(3) 0.0371(10) Uani 1 1 d . . . . .
H36A H 0.340072 0.768604 1.063905 0.056 Uiso 1 1 calc R U . . .
H36B H 0.258169 0.776278 1.013526 0.056 Uiso 1 1 calc R U . . .
H36C H 0.297084 0.837079 0.986306 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2061(3) 0.4675(3) 0.8785(3) 0.0377(10) Uani 1 1 d . . . . .
H37A H 0.166036 0.461298 0.819741 0.057 Uiso 1 1 calc R U . . .
H37B H 0.190599 0.470048 0.914480 0.057 Uiso 1 1 calc R U . . .
H37C H 0.236770 0.415201 0.894430 0.057 Uiso 1 1 calc R U . . .
C38 C -0.0875(2) -0.0427(3) 0.6635(3) 0.0393(10) Uani 1 1 d . . . . .
H38A H -0.072492 0.003998 0.642149 0.059 Uiso 1 1 calc R U . . .
H38B H -0.096671 -0.014629 0.700949 0.059 Uiso 1 1 calc R U . . .
H38C H -0.129637 -0.071696 0.616348 0.059 Uiso 1 1 calc R U . . .
C39 C 0.5789(2) 0.0739(3) 0.9666(3) 0.0309(9) Uani 1 1 d . . . . .
C40 C 0.0325(2) -0.2459(3) 0.7158(3) 0.0363(10) Uani 1 1 d . . . . .
C41 C -0.1863(2) -0.1267(3) 0.2232(3) 0.0306(9) Uani 1 1 d . . . . .
H41 H -0.218296 -0.154088 0.170037 0.037 Uiso 1 1 calc R U . . .
C42 C 0.4962(2) 0.0537(3) 0.8098(3) 0.0316(9) Uani 1 1 d . . . . .
H42 H 0.520799 0.001857 0.812152 0.038 Uiso 1 1 calc R U . . .
C43 C 0.4276(2) 0.2022(3) 0.8103(3) 0.0267(8) Uani 1 1 d . . . . .
C44 C 0.7528(2) 0.1482(3) 1.2227(3) 0.0349(10) Uani 1 1 d . . . . .
C45 C 0.6039(2) 0.1130(3) 1.0426(3) 0.0329(9) Uani 1 1 d . . . . .
H45 H 0.585012 0.163036 1.053024 0.039 Uiso 1 1 calc R U . . .
C46 C 0.7462(3) 0.0261(3) 1.3252(3) 0.0406(11) Uani 1 1 d . . . . .
H46 H 0.744493 -0.015459 1.360657 0.049 Uiso 1 1 calc R U . . .
C47 C 0.2306(2) 0.5670(3) 0.5625(3) 0.0369(10) Uani 1 1 d . . . . .
H47A H 0.207464 0.619165 0.566713 0.055 Uiso 1 1 calc R U . . .
H47B H 0.257163 0.587320 0.542303 0.055 Uiso 1 1 calc R U . . .
H47C H 0.261670 0.538843 0.617908 0.055 Uiso 1 1 calc R U . . .
C48 C -0.1603(2) -0.0017(3) 0.1604(3) 0.0341(9) Uani 1 1 d . . . . .
H48 H -0.191551 -0.024581 0.105047 0.041 Uiso 1 1 calc R U . . .
C49 C 0.0114(2) -0.1116(3) 0.7990(3) 0.0354(10) Uani 1 1 d . . . . .
H49 H 0.004213 -0.066730 0.827639 0.042 Uiso 1 1 calc R U . . .
C50 C 0.7063(2) 0.0758(3) 1.1885(3) 0.0340(10) Uani 1 1 d . . . . .
C51 C 0.0435(3) -0.3174(3) 0.6716(4) 0.0457(12) Uani 1 1 d . . . . .
H51A H 0.089096 -0.344915 0.710686 0.069 Uiso 1 1 calc R U . . .
H51B H 0.040841 -0.290160 0.624437 0.069 Uiso 1 1 calc R U . . .
H51C H 0.007847 -0.364146 0.650411 0.069 Uiso 1 1 calc R U . . .
C52 C 0.7013(2) 0.0134(3) 1.2382(3) 0.0359(10) Uani 1 1 d . . . . .
C53 C 0.0645(2) -0.1744(3) 0.8451(3) 0.0378(10) Uani 1 1 d . . . . .
C54 C 0.8390(3) 0.1095(4) 1.4551(3) 0.0499(13) Uani 1 1 d . . . . .
H54A H 0.885700 0.088585 1.477867 0.075 Uiso 1 1 calc R U . . .
H54B H 0.820784 0.074214 1.480054 0.075 Uiso 1 1 calc R U . . .
H54C H 0.840414 0.173958 1.468458 0.075 Uiso 1 1 calc R U . . .
C55 C 0.1670(3) 0.2889(3) 0.3811(3) 0.0440(11) Uani 1 1 d . . . . .
H55A H 0.141449 0.295424 0.320167 0.066 Uiso 1 1 calc R U . . .
H55B H 0.155574 0.230412 0.393742 0.066 Uiso 1 1 calc R U . . .
H55C H 0.216621 0.291504 0.407657 0.066 Uiso 1 1 calc R U . . .
C56 C 0.7550(3) 0.2160(3) 1.1663(3) 0.0443(11) Uani 1 1 d . . . . .
H56A H 0.757269 0.183253 1.124869 0.066 Uiso 1 1 calc R U . . .
H56B H 0.795750 0.254779 1.200452 0.066 Uiso 1 1 calc R U . . .
H56C H 0.713270 0.253593 1.137352 0.066 Uiso 1 1 calc R U . . .
C57 C 0.6499(3) -0.0620(4) 1.2010(4) 0.0471(12) Uani 1 1 d . . . . .
H57A H 0.669288 -0.114662 1.191414 0.071 Uiso 1 1 calc R U . . .
H57B H 0.607855 -0.042057 1.147478 0.071 Uiso 1 1 calc R U . . .
H57C H 0.638649 -0.078721 1.239654 0.071 Uiso 1 1 calc R U . . .
C58 C 0.0738(2) -0.2402(3) 0.8031(3) 0.0391(11) Uani 1 1 d . . . . .
H58 H 0.109786 -0.283260 0.834882 0.047 Uiso 1 1 calc R U . . .
C59 C 0.1103(3) -0.1690(4) 0.9405(3) 0.0525(14) Uani 1 1 d . . . . .
H59A H 0.142436 -0.118019 0.958846 0.079 Uiso 1 1 calc R U . . .
H59B H 0.136323 -0.225619 0.964001 0.079 Uiso 1 1 calc R U . . .
H59C H 0.081520 -0.159701 0.960009 0.079 Uiso 1 1 calc R U . . .
O1 O 0.4924(5) 0.7034(6) 1.0126(6) 0.059(2) Uani 0.5 1 d D U P A -1
C60 C 0.5124(6) 0.7961(12) 0.9299(7) 0.069(4) Uani 0.5 1 d D U P A -1
H60A H 0.470506 0.780922 0.874361 0.104 Uiso 0.5 1 calc R U P A -1
H60B H 0.548671 0.751961 0.945300 0.104 Uiso 0.5 1 calc R U P A -1
H60C H 0.527939 0.857106 0.928407 0.104 Uiso 0.5 1 calc R U P A -1
C61 C 0.497(2) 0.7934(8) 0.995(2) 0.067(3) Uani 0.5 1 d D U P A -1
H61A H 0.534130 0.824597 1.047090 0.080 Uiso 0.5 1 calc R U P A -1
H61B H 0.452915 0.825062 0.972800 0.080 Uiso 0.5 1 calc R U P A -1
C62 C 0.4826(6) 0.6943(10) 1.0754(7) 0.060(3) Uani 0.5 1 d D U P A -1
H62A H 0.441527 0.727988 1.061931 0.072 Uiso 0.5 1 calc R U P A -1
H62B H 0.523711 0.713299 1.131149 0.072 Uiso 0.5 1 calc R U P A -1
C63 C 0.4713(8) 0.5874(13) 1.0695(13) 0.154(8) Uani 0.5 1 d D U P A -1
H63A H 0.421928 0.574197 1.038671 0.231 Uiso 0.5 1 calc R U P A -1
H63B H 0.496271 0.561844 1.126202 0.231 Uiso 0.5 1 calc R U P A -1
H63C H 0.488618 0.560224 1.040047 0.231 Uiso 0.5 1 calc R U P A -1
O2 O 0.000000 0.1453(3) 0.500000 0.0378(10) Uani 1 2 d S T P . .
O3 O 0.500000 0.3556(4) 1.000000 0.0607(15) Uani 1 2 d S T P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N5 1.360(5) . ?
N1 C1 1.436(5) . ?
N1 C20 1.347(5) . ?
N2 C7 1.362(5) . ?
N2 C15 1.316(5) . ?
N3 N11 1.358(5) . ?
N3 C25 1.441(5) . ?
N3 C26 1.337(5) . ?
N4 N5 1.306(5) . ?
N4 C2 1.368(5) . ?
N6 C16 1.323(5) . ?
N6 C43 1.360(5) . ?
N7 C24 1.328(5) . ?
N7 C43 1.359(6) . ?
N8 N13 1.356(5) . ?
N8 C10 1.340(5) . ?
N8 C13 1.447(6) . ?
N9 C6 1.325(5) . ?
N9 C7 1.351(5) . ?
N10 N15 1.371(5) . ?
N10 C45 1.343(6) . ?
N10 C50 1.434(6) . ?
N11 N16 1.320(6) . ?
N12 N15 1.310(6) . ?
N12 C39 1.351(6) . ?
N13 N14 1.324(6) . ?
N14 C19 1.364(6) . ?
C1 C3 1.393(6) . ?
C1 C14 1.398(6) . ?
C2 C16 1.464(6) . ?
C2 C20 1.376(6) . ?
N16 C27 1.367(6) . ?
C3 C34 1.382(6) . ?
C3 C37 1.509(6) . ?
C4 C23 1.390(6) . ?
C4 C34 1.399(6) . ?
C4 C36 1.512(6) . ?
C5 C17 1.412(6) . ?
C5 C30 1.418(6) . ?
C5 C43 1.408(6) . ?
C6 C19 1.455(6) . ?
C6 C33 1.421(6) . ?
C7 C18 1.414(6) . ?
C8 C9 1.383(6) . ?
C8 C22 1.383(6) . ?
C8 C47 1.515(6) . ?
C9 H9 0.9500 . ?
C9 C11 1.394(6) . ?
C10 H10 0.9500 . ?
C10 C19 1.381(6) . ?
C11 C25 1.401(6) . ?
C11 C1A 1.500(7) . ?
C12 C22 1.385(6) . ?
C12 C25 1.388(6) . ?
C12 C55 1.515(6) . ?
C13 C29 1.376(7) . ?
C13 C40 1.413(6) . ?
C14 C23 1.378(6) . ?
C14 C31 1.509(6) . ?
C15 C27 1.463(6) . ?
C15 C35 1.421(6) . ?
C16 C28 1.414(6) . ?
C17 H17 0.9500 . ?
C17 C28 1.359(6) . ?
C18 C41 1.400(6) . ?
C18 C48 1.409(6) . ?
C20 H20 0.9500 . ?
C21 C32 1.395(7) . ?
C21 C46 1.386(8) . ?
C21 C54 1.502(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C39 1.462(6) . ?
C24 C42 1.422(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.369(6) . ?
C28 H28 0.9500 . ?
C29 C38 1.517(6) . ?
C29 C49 1.393(6) . ?
C30 H30 0.9500 . ?
C30 C42 1.355(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C44 1.381(7) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C33 H33 0.9500 . ?
C33 C41 1.357(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C48 1.370(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C45 1.370(6) . ?
C40 C51 1.487(7) . ?
C40 C58 1.394(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C44 C50 1.396(7) . ?
C44 C56 1.519(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C52 1.400(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C53 1.392(7) . ?
C50 C52 1.401(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C57 1.493(8) . ?
C53 C58 1.377(7) . ?
C53 C59 1.522(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O1 C61 1.390(12) . ?
O1 C62 1.402(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C61 1.54(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.590(18) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 N1 C1 122.2(3) . . ?
C20 N1 N5 110.9(3) . . ?
C20 N1 C1 126.7(3) . . ?
C15 N2 C7 117.8(3) . . ?
N11 N3 C25 120.8(3) . . ?
C26 N3 N11 110.9(3) . . ?
C26 N3 C25 128.3(3) . . ?
N5 N4 C2 109.2(3) . . ?
N4 N5 N1 107.0(3) . . ?
C16 N6 C43 117.6(3) . . ?
C24 N7 C43 117.8(3) . . ?
N13 N8 C13 121.4(3) . . ?
C10 N8 N13 111.4(4) . . ?
C10 N8 C13 127.1(4) . . ?
C6 N9 C7 118.2(3) . . ?
N15 N10 C50 120.9(3) . . ?
C45 N10 N15 110.2(4) . . ?
C45 N10 C50 128.9(3) . . ?
N16 N11 N3 106.8(3) . . ?
N15 N12 C39 109.6(3) . . ?
N14 N13 N8 106.7(3) . . ?
N13 N14 C19 108.9(4) . . ?
N12 N15 N10 106.6(3) . . ?
C3 C1 N1 119.6(4) . . ?
C3 C1 C14 122.1(4) . . ?
C14 C1 N1 118.3(4) . . ?
N4 C2 C16 123.2(4) . . ?
N4 C2 C20 108.2(4) . . ?
C20 C2 C16 128.6(4) . . ?
N11 N16 C27 108.8(4) . . ?
C1 C3 C37 120.5(4) . . ?
C34 C3 C1 117.8(4) . . ?
C34 C3 C37 121.7(4) . . ?
C23 C4 C34 118.0(4) . . ?
C23 C4 C36 120.7(4) . . ?
C34 C4 C36 121.3(4) . . ?
C17 C5 C30 124.5(4) . . ?
C43 C5 C17 118.2(4) . . ?
C43 C5 C30 117.3(4) . . ?
N9 C6 C19 114.9(3) . . ?
N9 C6 C33 122.9(4) . . ?
C33 C6 C19 122.2(4) . . ?
N2 C7 C18 122.9(4) . . ?
N9 C7 N2 114.3(3) . . ?
N9 C7 C18 122.8(4) . . ?
C9 C8 C47 120.7(4) . . ?
C22 C8 C9 119.0(4) . . ?
C22 C8 C47 120.3(4) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C11 122.1(4) . . ?
C11 C9 H9 119.0 . . ?
N8 C10 H10 127.7 . . ?
N8 C10 C19 104.7(4) . . ?
C19 C10 H10 127.7 . . ?
C9 C11 C25 116.3(4) . . ?
C9 C11 C1A 122.4(4) . . ?
C25 C11 C1A 121.3(4) . . ?
C22 C12 C25 117.2(4) . . ?
C22 C12 C55 121.9(4) . . ?
C25 C12 C55 120.9(4) . . ?
C29 C13 N8 119.3(4) . . ?
C29 C13 C40 123.0(4) . . ?
C40 C13 N8 117.7(4) . . ?
C1 C14 C31 120.7(4) . . ?
C23 C14 C1 118.0(4) . . ?
C23 C14 C31 121.3(4) . . ?
N2 C15 C27 115.4(4) . . ?
N2 C15 C35 123.7(4) . . ?
C35 C15 C27 120.8(4) . . ?
N6 C16 C2 116.2(3) . . ?
N6 C16 C28 123.2(4) . . ?
C28 C16 C2 120.5(4) . . ?
C5 C17 H17 120.7 . . ?
C28 C17 C5 118.6(4) . . ?
C28 C17 H17 120.7 . . ?
C41 C18 C7 117.1(4) . . ?
C41 C18 C48 125.4(4) . . ?
C48 C18 C7 117.5(4) . . ?
N14 C19 C6 125.2(4) . . ?
N14 C19 C10 108.4(4) . . ?
C10 C19 C6 126.4(4) . . ?
N1 C20 C2 104.6(4) . . ?
N1 C20 H20 127.7 . . ?
C2 C20 H20 127.7 . . ?
C32 C21 C54 121.0(5) . . ?
C46 C21 C32 118.4(4) . . ?
C46 C21 C54 120.6(4) . . ?
C8 C22 C12 121.9(4) . . ?
C8 C22 H22 119.0 . . ?
C12 C22 H22 119.0 . . ?
C4 C23 H23 118.9 . . ?
C14 C23 C4 122.1(4) . . ?
C14 C23 H23 118.9 . . ?
N7 C24 C39 115.0(4) . . ?
N7 C24 C42 123.2(4) . . ?
C42 C24 C39 121.8(4) . . ?
C11 C25 N3 118.1(4) . . ?
C12 C25 N3 118.5(4) . . ?
C12 C25 C11 123.4(4) . . ?
N3 C26 H26 127.3 . . ?
N3 C26 C27 105.3(4) . . ?
C27 C26 H26 127.3 . . ?
N16 C27 C15 122.8(4) . . ?
N16 C27 C26 108.2(4) . . ?
C26 C27 C15 129.0(4) . . ?
C16 C28 H28 120.2 . . ?
C17 C28 C16 119.6(4) . . ?
C17 C28 H28 120.2 . . ?
C13 C29 C38 122.3(4) . . ?
C13 C29 C49 118.2(4) . . ?
C49 C29 C38 119.5(4) . . ?
C5 C30 H30 120.0 . . ?
C42 C30 C5 120.0(4) . . ?
C42 C30 H30 120.0 . . ?
C14 C31 H31A 109.5 . . ?
C14 C31 H31B 109.5 . . ?
C14 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C32 H32 119.1 . . ?
C44 C32 C21 121.8(5) . . ?
C44 C32 H32 119.1 . . ?
C11 C1A H1AA 109.5 . . ?
C11 C1A H1AB 109.5 . . ?
C11 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C6 C33 H33 120.9 . . ?
C41 C33 C6 118.3(4) . . ?
C41 C33 H33 120.9 . . ?
C3 C34 C4 122.0(4) . . ?
C3 C34 H34 119.0 . . ?
C4 C34 H34 119.0 . . ?
C15 C35 H35 120.8 . . ?
C48 C35 C15 118.4(4) . . ?
C48 C35 H35 120.8 . . ?
C4 C36 H36A 109.5 . . ?
C4 C36 H36B 109.5 . . ?
C4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C3 C37 H37A 109.5 . . ?
C3 C37 H37B 109.5 . . ?
C3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C29 C38 H38A 109.5 . . ?
C29 C38 H38B 109.5 . . ?
C29 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N12 C39 C24 124.4(4) . . ?
N12 C39 C45 108.5(4) . . ?
C45 C39 C24 127.1(4) . . ?
C13 C40 C51 122.1(4) . . ?
C58 C40 C13 116.2(4) . . ?
C58 C40 C51 121.7(4) . . ?
C18 C41 H41 119.7 . . ?
C33 C41 C18 120.6(4) . . ?
C33 C41 H41 119.7 . . ?
C24 C42 H42 120.7 . . ?
C30 C42 C24 118.6(4) . . ?
C30 C42 H42 120.7 . . ?
N6 C43 C5 122.7(4) . . ?
N7 C43 N6 114.3(3) . . ?
N7 C43 C5 123.0(4) . . ?
C32 C44 C50 118.2(4) . . ?
C32 C44 C56 121.1(5) . . ?
C50 C44 C56 120.8(4) . . ?
N10 C45 C39 105.2(4) . . ?
N10 C45 H45 127.4 . . ?
C39 C45 H45 127.4 . . ?
C21 C46 H46 118.8 . . ?
C21 C46 C52 122.5(4) . . ?
C52 C46 H46 118.8 . . ?
C8 C47 H47A 109.5 . . ?
C8 C47 H47B 109.5 . . ?
C8 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C18 C48 H48 120.1 . . ?
C35 C48 C18 119.7(4) . . ?
C35 C48 H48 120.1 . . ?
C29 C49 H49 119.5 . . ?
C53 C49 C29 120.9(5) . . ?
C53 C49 H49 119.5 . . ?
C44 C50 N10 119.1(4) . . ?
C44 C50 C52 122.5(4) . . ?
C52 C50 N10 118.3(4) . . ?
C40 C51 H51A 109.5 . . ?
C40 C51 H51B 109.5 . . ?
C40 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 C50 116.7(5) . . ?
C46 C52 C57 121.1(4) . . ?
C50 C52 C57 122.2(4) . . ?
C49 C53 C59 119.1(5) . . ?
C58 C53 C49 119.1(4) . . ?
C58 C53 C59 121.8(4) . . ?
C21 C54 H54A 109.5 . . ?
C21 C54 H54B 109.5 . . ?
C21 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C12 C55 H55A 109.5 . . ?
C12 C55 H55B 109.5 . . ?
C12 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C44 C56 H56A 109.5 . . ?
C44 C56 H56B 109.5 . . ?
C44 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C40 C58 H58 118.7 . . ?
C53 C58 C40 122.5(4) . . ?
C53 C58 H58 118.7 . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 O1 C62 113.0(13) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
O1 C61 C60 109.0(14) . . ?
O1 C61 H61A 109.9 . . ?
O1 C61 H61B 109.9 . . ?
C60 C61 H61A 109.9 . . ?
C60 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
O1 C62 H62A 112.1 . . ?
O1 C62 H62B 112.1 . . ?
O1 C62 C63 98.1(12) . . ?
H62A C62 H62B 109.8 . . ?
C63 C62 H62A 112.1 . . ?
C63 C62 H62B 112.1 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C3 C34 174.9(4) . . . . ?
N1 C1 C3 C37 -5.6(6) . . . . ?
N1 C1 C14 C23 -173.8(4) . . . . ?
N1 C1 C14 C31 5.8(6) . . . . ?
N2 C7 C18 C41 -179.9(4) . . . . ?
N2 C7 C18 C48 0.2(6) . . . . ?
N2 C15 C27 N16 -177.8(4) . . . . ?
N2 C15 C27 C26 0.1(7) . . . . ?
N2 C15 C35 C48 1.4(7) . . . . ?
N3 N11 N16 C27 -0.8(6) . . . . ?
N3 C26 C27 N16 -1.6(5) . . . . ?
N3 C26 C27 C15 -179.7(5) . . . . ?
N4 C2 C16 N6 -163.7(4) . . . . ?
N4 C2 C16 C28 16.4(6) . . . . ?
N4 C2 C20 N1 0.0(4) . . . . ?
N5 N1 C1 C3 83.0(5) . . . . ?
N5 N1 C1 C14 -99.8(5) . . . . ?
N5 N1 C20 C2 0.0(4) . . . . ?
N5 N4 C2 C16 179.0(3) . . . . ?
N5 N4 C2 C20 0.1(5) . . . . ?
N6 C16 C28 C17 2.8(6) . . . . ?
N7 C24 C39 N12 -178.1(4) . . . . ?
N7 C24 C39 C45 1.3(6) . . . . ?
N7 C24 C42 C30 1.5(6) . . . . ?
N8 N13 N14 C19 1.0(5) . . . . ?
N8 C10 C19 N14 0.4(5) . . . . ?
N8 C10 C19 C6 -178.0(4) . . . . ?
N8 C13 C29 C38 0.5(6) . . . . ?
N8 C13 C29 C49 -179.0(4) . . . . ?
N8 C13 C40 C51 -1.3(6) . . . . ?
N8 C13 C40 C58 178.6(4) . . . . ?
N9 C6 C19 N14 178.0(4) . . . . ?
N9 C6 C19 C10 -3.9(6) . . . . ?
N9 C6 C33 C41 0.3(6) . . . . ?
N9 C7 C18 C41 -0.5(6) . . . . ?
N9 C7 C18 C48 179.6(4) . . . . ?
N10 C50 C52 C46 -179.5(4) . . . . ?
N10 C50 C52 C57 -0.8(6) . . . . ?
N11 N3 C25 C11 100.0(5) . . . . ?
N11 N3 C25 C12 -79.8(5) . . . . ?
N11 N3 C26 C27 1.1(5) . . . . ?
N11 N16 C27 C15 179.8(5) . . . . ?
N11 N16 C27 C26 1.5(6) . . . . ?
N12 C39 C45 N10 0.1(5) . . . . ?
N13 N8 C10 C19 0.2(5) . . . . ?
N13 N8 C13 C29 -108.9(5) . . . . ?
N13 N8 C13 C40 72.1(5) . . . . ?
N13 N14 C19 C6 177.5(4) . . . . ?
N13 N14 C19 C10 -0.9(5) . . . . ?
N15 N10 C45 C39 -0.6(5) . . . . ?
N15 N10 C50 C44 107.2(5) . . . . ?
N15 N10 C50 C52 -74.1(5) . . . . ?
N15 N12 C39 C24 179.9(4) . . . . ?
N15 N12 C39 C45 0.4(5) . . . . ?
C1 N1 N5 N4 176.2(4) . . . . ?
C1 N1 C20 C2 -175.9(4) . . . . ?
C1 C3 C34 C4 -1.0(6) . . . . ?
C1 C14 C23 C4 -1.2(6) . . . . ?
C2 N4 N5 N1 -0.1(4) . . . . ?
C2 C16 C28 C17 -177.3(4) . . . . ?
C3 C1 C14 C23 3.2(6) . . . . ?
C3 C1 C14 C31 -177.2(4) . . . . ?
C5 C17 C28 C16 -0.9(6) . . . . ?
C5 C30 C42 C24 -0.2(6) . . . . ?
C6 N9 C7 N2 179.7(3) . . . . ?
C6 N9 C7 C18 0.2(5) . . . . ?
C6 C33 C41 C18 -0.6(6) . . . . ?
C7 N2 C15 C27 178.7(4) . . . . ?
C7 N2 C15 C35 -1.5(6) . . . . ?
C7 N9 C6 C19 179.9(3) . . . . ?
C7 N9 C6 C33 -0.1(5) . . . . ?
C7 C18 C41 C33 0.7(6) . . . . ?
C7 C18 C48 C35 -0.4(6) . . . . ?
C8 C9 C11 C25 2.5(6) . . . . ?
C8 C9 C11 C1A -179.0(4) . . . . ?
C9 C8 C22 C12 0.4(6) . . . . ?
C9 C11 C25 N3 179.1(4) . . . . ?
C9 C11 C25 C12 -1.1(6) . . . . ?
C10 N8 N13 N14 -0.7(5) . . . . ?
C10 N8 C13 C29 73.5(6) . . . . ?
C10 N8 C13 C40 -105.5(5) . . . . ?
C13 N8 N13 N14 -178.6(4) . . . . ?
C13 N8 C10 C19 178.0(4) . . . . ?
C13 C29 C49 C53 0.8(6) . . . . ?
C13 C40 C58 C53 0.0(6) . . . . ?
C14 C1 C3 C34 -2.1(6) . . . . ?
C14 C1 C3 C37 177.3(4) . . . . ?
C15 N2 C7 N9 -178.7(3) . . . . ?
C15 N2 C7 C18 0.7(6) . . . . ?
C15 C35 C48 C18 -0.3(6) . . . . ?
C16 N6 C43 N7 -179.0(3) . . . . ?
C16 N6 C43 C5 -0.4(5) . . . . ?
C16 C2 C20 N1 -178.8(4) . . . . ?
C17 C5 C30 C42 -179.8(4) . . . . ?
C17 C5 C43 N6 2.1(6) . . . . ?
C17 C5 C43 N7 -179.3(4) . . . . ?
C19 C6 C33 C41 -179.7(4) . . . . ?
C20 N1 N5 N4 0.1(5) . . . . ?
C20 N1 C1 C3 -101.6(5) . . . . ?
C20 N1 C1 C14 75.6(5) . . . . ?
C20 C2 C16 N6 14.9(6) . . . . ?
C20 C2 C16 C28 -165.0(4) . . . . ?
C21 C32 C44 C50 -0.7(6) . . . . ?
C21 C32 C44 C56 178.2(4) . . . . ?
C21 C46 C52 C50 0.7(6) . . . . ?
C21 C46 C52 C57 -178.0(4) . . . . ?
C22 C8 C9 C11 -2.2(6) . . . . ?
C22 C12 C25 N3 179.2(4) . . . . ?
C22 C12 C25 C11 -0.7(6) . . . . ?
C23 C4 C34 C3 2.9(6) . . . . ?
C24 N7 C43 N6 177.5(3) . . . . ?
C24 N7 C43 C5 -1.2(5) . . . . ?
C24 C39 C45 N10 -179.3(4) . . . . ?
C25 N3 N11 N16 179.1(4) . . . . ?
C25 N3 C26 C27 -178.1(4) . . . . ?
C25 C12 C22 C8 1.0(6) . . . . ?
C26 N3 N11 N16 -0.2(6) . . . . ?
C26 N3 C25 C11 -80.8(6) . . . . ?
C26 N3 C25 C12 99.4(5) . . . . ?
C27 C15 C35 C48 -178.9(4) . . . . ?
C29 C13 C40 C51 179.8(4) . . . . ?
C29 C13 C40 C58 -0.3(6) . . . . ?
C29 C49 C53 C58 -1.1(6) . . . . ?
C29 C49 C53 C59 179.3(4) . . . . ?
C30 C5 C17 C28 176.8(4) . . . . ?
C30 C5 C43 N6 -176.2(3) . . . . ?
C30 C5 C43 N7 2.3(5) . . . . ?
C31 C14 C23 C4 179.2(4) . . . . ?
C32 C21 C46 C52 -0.6(6) . . . . ?
C32 C44 C50 N10 179.5(4) . . . . ?
C32 C44 C50 C52 0.9(6) . . . . ?
C1A C11 C25 N3 0.6(6) . . . . ?
C1A C11 C25 C12 -179.6(4) . . . . ?
C33 C6 C19 N14 -2.1(6) . . . . ?
C33 C6 C19 C10 176.0(4) . . . . ?
C34 C4 C23 C14 -1.8(6) . . . . ?
C35 C15 C27 N16 2.4(7) . . . . ?
C35 C15 C27 C26 -179.7(5) . . . . ?
C36 C4 C23 C14 177.7(4) . . . . ?
C36 C4 C34 C3 -176.6(4) . . . . ?
C37 C3 C34 C4 179.5(4) . . . . ?
C38 C29 C49 C53 -178.7(4) . . . . ?
C39 N12 N15 N10 -0.7(5) . . . . ?
C39 C24 C42 C30 -178.5(4) . . . . ?
C40 C13 C29 C38 179.4(4) . . . . ?
C40 C13 C29 C49 -0.1(6) . . . . ?
C41 C18 C48 C35 179.8(4) . . . . ?
C42 C24 C39 N12 1.9(6) . . . . ?
C42 C24 C39 C45 -178.7(4) . . . . ?
C43 N6 C16 C2 178.0(3) . . . . ?
C43 N6 C16 C28 -2.1(5) . . . . ?
C43 N7 C24 C39 179.2(3) . . . . ?
C43 N7 C24 C42 -0.8(5) . . . . ?
C43 C5 C17 C28 -1.4(5) . . . . ?
C43 C5 C30 C42 -1.6(6) . . . . ?
C44 C50 C52 C46 -0.9(6) . . . . ?
C44 C50 C52 C57 177.8(4) . . . . ?
C45 N10 N15 N12 0.8(5) . . . . ?
C45 N10 C50 C44 -75.3(6) . . . . ?
C45 N10 C50 C52 103.4(5) . . . . ?
C46 C21 C32 C44 0.6(6) . . . . ?
C47 C8 C9 C11 179.4(4) . . . . ?
C47 C8 C22 C12 178.8(4) . . . . ?
C48 C18 C41 C33 -179.4(4) . . . . ?
C49 C53 C58 C40 0.7(6) . . . . ?
C50 N10 N15 N12 178.8(4) . . . . ?
C50 N10 C45 C39 -178.3(4) . . . . ?
C51 C40 C58 C53 179.9(4) . . . . ?
C54 C21 C32 C44 -178.3(4) . . . . ?
C54 C21 C46 C52 178.3(4) . . . . ?
C55 C12 C22 C8 -178.1(4) . . . . ?
C55 C12 C25 N3 -1.6(6) . . . . ?
C55 C12 C25 C11 178.5(4) . . . . ?
C56 C44 C50 N10 0.6(6) . . . . ?
C56 C44 C50 C52 -178.1(4) . . . . ?
C59 C53 C58 C40 -179.7(4) . . . . ?
C61 O1 C62 C63 174(2) . . . . ?
C62 O1 C61 C60 176.3(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT097_final               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.03 eA-3  
RESPONSE: A residual electron density peak was noted near atom C63 of the diethyl 
ether molecule. This peak could not be assigned in a chemically reasonable fashion 
and was left as-is. There are no indications in the data to suggest twinning.
;
_vrf_PLAT306_final               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O2 Check 
RESPONSE: Missing H-atoms are noted for atoms O2 and O3 of the two water molecules. 
H-atoms could be reasonably located, assigned, or refined in the model as 
there is no clear H-bonding interactions. As such, these H-atoms were 
omitted from the model and left as-is.
;
# end Validation Reply Form

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

data_final_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2349135'
loop_
_audit_author_name
_audit_author_address
'Matthew See'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_audit_creation_date             2024-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 Cl2 Fe N8'
_chemical_formula_sum            'C30 H28 Cl2 Fe N8'
_chemical_formula_weight         627.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1549 0.1679 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3511 0.8891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.3189(13)
_cell_length_b                   12.0713(5)
_cell_length_c                   16.0669(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.5910(10)
_cell_angle_gamma                90
_cell_volume                     5790.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      31.39
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.6664
_exptl_absorpt_correction_T_min  0.6063
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1142 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.9098.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.128
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51031
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         31.419
_diffrn_reflns_theta_min         2.183
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8125
_reflns_number_total             8842
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         8842
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+5.0626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          
;The solid-state molecular structure of 6 exhibits disorder of two mesityl 
groups in the asymmetric unit; the relative occupancies of these sites were 
refined with free variables. Various restraints and constraints (RIGU) were 
used to model the disordered molecular fragments and to maintain physically 
reasonable anisotropic displacement parameters and geometries. Two 
molecules of acetonitrile were modeled in the asymmetric unit. A solvent 
mask is applied that accounts for three additional molecules of acetonitrile. 
All non-hydrogen atoms were refined anisotropically and the H atoms were 
treated as riding models. 
;

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C21(H21), C24(H24)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.70264(2) 0.34787(2) 0.26932(2) 0.01787(5) Uani 1 1 d . . . . .
Cl1 Cl 0.67435(2) 0.50123(3) 0.31089(2) 0.02927(7) Uani 1 1 d . . . . .
Cl2 Cl 0.66086(2) 0.25901(3) 0.15133(2) 0.03682(9) Uani 1 1 d . . . . .
N1 N 0.67682(3) 0.20930(8) 0.41284(6) 0.01689(17) Uani 1 1 d . . . . .
N2 N 0.73592(3) 0.22384(8) 0.35865(6) 0.01583(16) Uani 1 1 d . . . . .
N3 N 0.55853(3) 0.32580(8) 0.43989(6) 0.01834(17) Uani 1 1 d . . . . .
N4 N 0.83070(3) 0.35255(8) 0.22869(6) 0.01791(18) Uani 1 1 d . . . . .
N5 N 0.59041(3) 0.18818(9) 0.51956(7) 0.02090(19) Uani 1 1 d . . . . .
N6 N 0.55578(3) 0.25507(9) 0.50390(7) 0.02143(19) Uani 1 1 d . . . . .
N7 N 0.76923(3) 0.35037(8) 0.25919(7) 0.01905(18) Uani 1 1 d . . . . .
N8 N 0.79126(3) 0.40578(9) 0.21491(7) 0.02073(19) Uani 1 1 d . . . . .
C1 C 0.71674(3) 0.16835(9) 0.41202(7) 0.01522(18) Uani 1 1 d . . . . .
C2 C 0.83358(4) 0.26319(9) 0.28081(7) 0.01805(19) Uani 1 1 d . . . . .
H2 H 0.857269 0.213532 0.299358 0.022 Uiso 1 1 calc R U . . .
C3 C 0.65719(4) 0.16255(9) 0.46631(7) 0.01628(19) Uani 1 1 d . . . . .
C4 C 0.61525(4) 0.21577(9) 0.46605(7) 0.01732(19) Uani 1 1 d . . . . .
C5 C 0.71617(4) 0.02940(9) 0.51966(7) 0.0187(2) Uani 1 1 d . . . . .
H5 H 0.728951 -0.030322 0.554982 0.022 Uiso 1 1 calc R U . . .
C6 C 0.79396(3) 0.26194(9) 0.30025(7) 0.01633(19) Uani 1 1 d . . . . .
C7 C 0.67572(4) 0.07141(9) 0.52126(7) 0.01819(19) Uani 1 1 d . . . . .
H7 H 0.660717 0.040792 0.557635 0.022 Uiso 1 1 calc R U . . .
C8 C 0.73825(3) 0.07784(9) 0.46372(7) 0.01644(19) Uani 1 1 d . . . . .
C9 C 0.77583(3) 0.19109(9) 0.35483(7) 0.01600(18) Uani 1 1 d . . . . .
C10 C 0.86301(4) 0.38515(9) 0.18539(7) 0.01769(19) Uani 1 1 d . . . . .
C11 C 0.79868(4) 0.09855(9) 0.40114(7) 0.0187(2) Uani 1 1 d . . . . .
H11 H 0.825893 0.075893 0.394719 0.022 Uiso 1 1 calc R U . . .
C12 C 0.89364(4) 0.35917(10) 0.06799(8) 0.0215(2) Uani 1 1 d . . . . .
H12 H 0.892431 0.327188 0.014667 0.026 Uiso 1 1 calc R U . . .
C13 C 0.92989(4) 0.47982(10) 0.18696(8) 0.0213(2) Uani 1 1 d . . . . .
H13 H 0.952911 0.528970 0.213049 0.026 Uiso 1 1 calc R U . . .
C14 C 0.59510(4) 0.30395(10) 0.41522(8) 0.0194(2) Uani 1 1 d . . . . .
H14 H 0.604614 0.340511 0.373046 0.023 Uiso 1 1 calc R U . . .
C15 C 0.85978(4) 0.33558(10) 0.10555(8) 0.0198(2) Uani 1 1 d . . . . .
C16 C 0.47242(4) 0.58957(11) 0.33125(8) 0.0220(2) Uani 1 1 d . . . . .
C17 C 0.89703(4) 0.45860(9) 0.22750(7) 0.0194(2) Uani 1 1 d . . . . .
C18 C 0.52746(4) 0.41498(9) 0.40781(7) 0.0183(2) Uani 1 1 d . . . . .
C19 C 0.77997(4) 0.04272(9) 0.45577(7) 0.0193(2) Uani 1 1 d . . . . .
H19 H 0.794614 -0.017945 0.487473 0.023 Uiso 1 1 calc R U . . .
C1A C 0.92907(4) 0.42928(10) 0.10845(8) 0.0212(2) Uani 1 1 d . . . . .
C20 C 0.89889(5) 0.51076(11) 0.31346(8) 0.0267(2) Uani 1 1 d . . . . .
H20A H 0.872497 0.554699 0.306611 0.040 Uiso 1 1 calc R U . . .
H20B H 0.924935 0.557109 0.332706 0.040 Uiso 1 1 calc R U . . .
H20C H 0.900418 0.453803 0.355956 0.040 Uiso 1 1 calc R U . . .
C21 C 0.45722(4) 0.48091(11) 0.31680(8) 0.0236(2) Uani 1 1 d . . . . .
H21 H 0.428236 0.467612 0.281003 0.028 Uiso 1 1 calc R U . . .
C22 C 0.54324(4) 0.52299(10) 0.42798(8) 0.0209(2) Uani 1 1 d . . . . .
C23 C 0.48429(4) 0.39141(10) 0.35458(8) 0.0215(2) Uani 1 1 d . . . . .
C24 C 0.51491(4) 0.60928(10) 0.38893(8) 0.0228(2) Uani 1 1 d . . . . .
H24 H 0.524544 0.681955 0.401579 0.027 Uiso 1 1 calc R U . . .
C25 C 0.82157(4) 0.25943(12) 0.06202(9) 0.0275(3) Uani 1 1 d . . . . .
H25A H 0.825289 0.190493 0.093190 0.041 Uiso 1 1 calc R U . . .
H25B H 0.821197 0.246028 0.002907 0.041 Uiso 1 1 calc R U . . .
H25C H 0.793835 0.293146 0.062167 0.041 Uiso 1 1 calc R U . . .
C26 C 0.96630(4) 0.45033(12) 0.06871(9) 0.0281(3) Uani 1 1 d . . . . .
H26A H 0.993118 0.414053 0.103053 0.042 Uiso 1 1 calc R U . . .
H26B H 0.971597 0.528562 0.067580 0.042 Uiso 1 1 calc R U . . .
H26C H 0.957838 0.421736 0.010230 0.042 Uiso 1 1 calc R U . . .
C27 C 0.44403(4) 0.68525(12) 0.28607(9) 0.0284(3) Uani 1 1 d . . . . .
H27A H 0.416975 0.657626 0.245379 0.043 Uiso 1 1 calc R U . . .
H27B H 0.460291 0.728078 0.255391 0.043 Uiso 1 1 calc R U . . .
H27C H 0.436685 0.731127 0.328611 0.043 Uiso 1 1 calc R U . . .
C28 C 0.58926(4) 0.54622(12) 0.48989(10) 0.0308(3) Uani 1 1 d . . . . .
H28A H 0.594802 0.498279 0.539706 0.046 Uiso 1 1 calc R U . . .
H28B H 0.590876 0.622018 0.508684 0.046 Uiso 1 1 calc R U . . .
H28C H 0.611375 0.533146 0.460668 0.046 Uiso 1 1 calc R U . . .
C29 C 0.46715(5) 0.27398(12) 0.33774(10) 0.0327(3) Uani 1 1 d . . . . .
H29A H 0.487394 0.231042 0.316296 0.049 Uiso 1 1 calc R U . . .
H29B H 0.438061 0.274279 0.295124 0.049 Uiso 1 1 calc R U . . .
H29C H 0.465092 0.242004 0.391107 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.2396(4) . ?
Fe1 Cl2 2.2264(4) . ?
Fe1 N2 2.1175(9) . ?
Fe1 N7 2.1404(10) . ?
N1 C1 1.3482(13) . ?
N1 C3 1.3243(14) . ?
N2 C1 1.3623(14) . ?
N2 C9 1.3301(13) . ?
N3 N6 1.3592(13) . ?
N3 C14 1.3462(14) . ?
N3 C18 1.4382(14) . ?
N4 N8 1.3501(13) . ?
N4 C2 1.3516(14) . ?
N4 C10 1.4452(14) . ?
N5 N6 1.3140(14) . ?
N5 C4 1.3637(14) . ?
N7 N8 1.3139(13) . ?
N7 C6 1.3660(14) . ?
C1 C8 1.4140(14) . ?
C2 H2 0.9300 . ?
C2 C6 1.3682(15) . ?
C3 C4 1.4613(15) . ?
C3 C7 1.4201(15) . ?
C4 C14 1.3736(15) . ?
C5 H5 0.9300 . ?
C5 C7 1.3720(15) . ?
C5 C8 1.4155(15) . ?
C6 C9 1.4574(15) . ?
C7 H7 0.9300 . ?
C8 C19 1.4156(15) . ?
C9 C11 1.4113(15) . ?
C10 C15 1.3911(16) . ?
C10 C17 1.3940(16) . ?
C11 H11 0.9300 . ?
C11 C19 1.3708(16) . ?
C12 H12 0.9300 . ?
C12 C15 1.3987(16) . ?
C12 C1A 1.3908(17) . ?
C13 H13 0.9300 . ?
C13 C17 1.3978(16) . ?
C13 C1A 1.3944(17) . ?
C14 H14 0.9300 . ?
C15 C25 1.5034(17) . ?
C16 C21 1.3907(18) . ?
C16 C24 1.3933(17) . ?
C16 C27 1.5039(17) . ?
C17 C20 1.5029(17) . ?
C18 C22 1.3972(16) . ?
C18 C23 1.3935(15) . ?
C19 H19 0.9300 . ?
C1A C26 1.5105(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C23 1.3940(17) . ?
C22 C24 1.3890(16) . ?
C22 C28 1.5096(17) . ?
C23 C29 1.5110(18) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
Cl2 Fe1 Cl1 117.935(16) . . ?
N2 Fe1 Cl1 122.71(3) . . ?
N2 Fe1 Cl2 106.18(3) . . ?
N2 Fe1 N7 76.72(4) . . ?
N7 Fe1 Cl1 119.56(3) . . ?
N7 Fe1 Cl2 106.11(3) . . ?
C3 N1 C1 117.63(9) . . ?
C1 N2 Fe1 123.65(7) . . ?
C9 N2 Fe1 117.11(7) . . ?
C9 N2 C1 118.82(9) . . ?
N6 N3 C18 123.41(9) . . ?
C14 N3 N6 110.73(9) . . ?
C14 N3 C18 125.78(10) . . ?
N8 N4 C2 111.58(9) . . ?
N8 N4 C10 122.04(9) . . ?
C2 N4 C10 126.17(9) . . ?
N6 N5 C4 108.92(9) . . ?
N5 N6 N3 107.06(9) . . ?
N8 N7 Fe1 137.01(8) . . ?
N8 N7 C6 110.20(9) . . ?
C6 N7 Fe1 112.06(7) . . ?
N7 N8 N4 105.85(9) . . ?
N1 C1 N2 114.35(9) . . ?
N1 C1 C8 123.79(10) . . ?
N2 C1 C8 121.83(10) . . ?
N4 C2 H2 127.6 . . ?
N4 C2 C6 104.77(9) . . ?
C6 C2 H2 127.6 . . ?
N1 C3 C4 113.83(9) . . ?
N1 C3 C7 123.43(10) . . ?
C7 C3 C4 122.71(10) . . ?
N5 C4 C3 125.06(10) . . ?
N5 C4 C14 108.48(10) . . ?
C14 C4 C3 126.41(10) . . ?
C7 C5 H5 120.3 . . ?
C7 C5 C8 119.37(10) . . ?
C8 C5 H5 120.3 . . ?
N7 C6 C2 107.59(9) . . ?
N7 C6 C9 118.82(9) . . ?
C2 C6 C9 133.56(10) . . ?
C3 C7 H7 120.6 . . ?
C5 C7 C3 118.73(10) . . ?
C5 C7 H7 120.6 . . ?
C1 C8 C5 117.04(10) . . ?
C1 C8 C19 117.85(10) . . ?
C5 C8 C19 125.10(10) . . ?
N2 C9 C6 113.32(9) . . ?
N2 C9 C11 123.01(10) . . ?
C11 C9 C6 123.64(10) . . ?
C15 C10 N4 117.41(10) . . ?
C15 C10 C17 123.58(10) . . ?
C17 C10 N4 118.89(10) . . ?
C9 C11 H11 120.7 . . ?
C19 C11 C9 118.68(10) . . ?
C19 C11 H11 120.7 . . ?
C15 C12 H12 119.2 . . ?
C1A C12 H12 119.2 . . ?
C1A C12 C15 121.60(11) . . ?
C17 C13 H13 119.1 . . ?
C1A C13 H13 119.1 . . ?
C1A C13 C17 121.77(11) . . ?
N3 C14 C4 104.81(10) . . ?
N3 C14 H14 127.6 . . ?
C4 C14 H14 127.6 . . ?
C10 C15 C12 117.19(11) . . ?
C10 C15 C25 121.19(10) . . ?
C12 C15 C25 121.63(11) . . ?
C21 C16 C24 118.82(11) . . ?
C21 C16 C27 121.41(11) . . ?
C24 C16 C27 119.77(12) . . ?
C10 C17 C13 116.91(11) . . ?
C10 C17 C20 121.61(10) . . ?
C13 C17 C20 121.46(11) . . ?
C22 C18 N3 117.50(10) . . ?
C23 C18 N3 119.55(10) . . ?
C23 C18 C22 122.85(11) . . ?
C8 C19 H19 120.2 . . ?
C11 C19 C8 119.70(10) . . ?
C11 C19 H19 120.2 . . ?
C12 C1A C13 118.88(10) . . ?
C12 C1A C26 120.89(11) . . ?
C13 C1A C26 120.22(11) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21 119.1 . . ?
C16 C21 C23 121.72(11) . . ?
C23 C21 H21 119.1 . . ?
C18 C22 C28 121.77(11) . . ?
C24 C22 C18 117.52(11) . . ?
C24 C22 C28 120.71(11) . . ?
C18 C23 C21 117.30(11) . . ?
C18 C23 C29 121.86(11) . . ?
C21 C23 C29 120.85(11) . . ?
C16 C24 H24 119.2 . . ?
C22 C24 C16 121.58(12) . . ?
C22 C24 H24 119.2 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1A C26 H26A 109.5 . . ?
C1A C26 H26B 109.5 . . ?
C1A C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C27 H27A 109.5 . . ?
C16 C27 H27B 109.5 . . ?
C16 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C1 N1 -9.04(13) . . . . ?
Fe1 N2 C1 C8 172.90(8) . . . . ?
Fe1 N2 C9 C6 11.20(12) . . . . ?
Fe1 N2 C9 C11 -170.42(8) . . . . ?
Fe1 N7 N8 N4 -169.65(9) . . . . ?
Fe1 N7 C6 C2 172.42(7) . . . . ?
Fe1 N7 C6 C9 -9.54(12) . . . . ?
N1 C1 C8 C5 -0.60(16) . . . . ?
N1 C1 C8 C19 179.44(10) . . . . ?
N1 C3 C4 N5 -175.22(11) . . . . ?
N1 C3 C4 C14 1.98(16) . . . . ?
N1 C3 C7 C5 0.35(17) . . . . ?
N2 C1 C8 C5 177.28(10) . . . . ?
N2 C1 C8 C19 -2.68(16) . . . . ?
N2 C9 C11 C19 -3.13(17) . . . . ?
N3 C18 C22 C24 172.84(10) . . . . ?
N3 C18 C22 C28 -7.24(17) . . . . ?
N3 C18 C23 C21 -172.58(10) . . . . ?
N3 C18 C23 C29 7.23(17) . . . . ?
N4 C2 C6 N7 -0.10(12) . . . . ?
N4 C2 C6 C9 -177.74(12) . . . . ?
N4 C10 C15 C12 -173.94(10) . . . . ?
N4 C10 C15 C25 5.73(16) . . . . ?
N4 C10 C17 C13 174.22(10) . . . . ?
N4 C10 C17 C20 -4.51(16) . . . . ?
N5 C4 C14 N3 -0.34(13) . . . . ?
N6 N3 C14 C4 0.36(13) . . . . ?
N6 N3 C18 C22 110.17(13) . . . . ?
N6 N3 C18 C23 -73.42(15) . . . . ?
N6 N5 C4 C3 177.81(11) . . . . ?
N6 N5 C4 C14 0.19(13) . . . . ?
N7 C6 C9 N2 -0.75(15) . . . . ?
N7 C6 C9 C11 -179.12(10) . . . . ?
N8 N4 C2 C6 -0.28(13) . . . . ?
N8 N4 C10 C15 -90.10(13) . . . . ?
N8 N4 C10 C17 93.69(13) . . . . ?
N8 N7 C6 C2 0.46(13) . . . . ?
N8 N7 C6 C9 178.50(10) . . . . ?
C1 N1 C3 C4 177.08(9) . . . . ?
C1 N1 C3 C7 -0.89(16) . . . . ?
C1 N2 C9 C6 -175.92(9) . . . . ?
C1 N2 C9 C11 2.46(16) . . . . ?
C1 C8 C19 C11 1.95(16) . . . . ?
C2 N4 N8 N7 0.56(13) . . . . ?
C2 N4 C10 C15 84.30(14) . . . . ?
C2 N4 C10 C17 -91.91(14) . . . . ?
C2 C6 C9 N2 176.67(12) . . . . ?
C2 C6 C9 C11 -1.7(2) . . . . ?
C3 N1 C1 N2 -177.00(9) . . . . ?
C3 N1 C1 C8 1.03(16) . . . . ?
C3 C4 C14 N3 -177.91(10) . . . . ?
C4 N5 N6 N3 0.03(13) . . . . ?
C4 C3 C7 C5 -177.45(10) . . . . ?
C5 C8 C19 C11 -178.02(11) . . . . ?
C6 N7 N8 N4 -0.61(13) . . . . ?
C6 C9 C11 C19 175.08(10) . . . . ?
C7 C3 C4 N5 2.78(17) . . . . ?
C7 C3 C4 C14 179.97(11) . . . . ?
C7 C5 C8 C1 0.02(16) . . . . ?
C7 C5 C8 C19 179.98(11) . . . . ?
C8 C5 C7 C3 0.10(16) . . . . ?
C9 N2 C1 N1 178.58(9) . . . . ?
C9 N2 C1 C8 0.52(15) . . . . ?
C9 C11 C19 C8 0.78(17) . . . . ?
C10 N4 N8 N7 175.70(10) . . . . ?
C10 N4 C2 C6 -175.17(10) . . . . ?
C14 N3 N6 N5 -0.25(13) . . . . ?
C14 N3 C18 C22 -66.10(15) . . . . ?
C14 N3 C18 C23 110.31(13) . . . . ?
C15 C10 C17 C13 -1.75(17) . . . . ?
C15 C10 C17 C20 179.52(11) . . . . ?
C15 C12 C1A C13 -2.10(18) . . . . ?
C15 C12 C1A C26 177.59(11) . . . . ?
C16 C21 C23 C18 0.03(18) . . . . ?
C16 C21 C23 C29 -179.78(12) . . . . ?
C17 C10 C15 C12 2.08(17) . . . . ?
C17 C10 C15 C25 -178.25(11) . . . . ?
C17 C13 C1A C12 2.45(18) . . . . ?
C17 C13 C1A C26 -177.24(11) . . . . ?
C18 N3 N6 N5 -177.02(10) . . . . ?
C18 N3 C14 C4 177.03(10) . . . . ?
C18 C22 C24 C16 -0.43(18) . . . . ?
C1A C12 C15 C10 -0.08(17) . . . . ?
C1A C12 C15 C25 -179.75(12) . . . . ?
C1A C13 C17 C10 -0.59(17) . . . . ?
C1A C13 C17 C20 178.14(11) . . . . ?
C21 C16 C24 C22 3.89(18) . . . . ?
C22 C18 C23 C21 3.64(17) . . . . ?
C22 C18 C23 C29 -176.56(12) . . . . ?
C23 C18 C22 C24 -3.45(18) . . . . ?
C23 C18 C22 C28 176.47(12) . . . . ?
C24 C16 C21 C23 -3.68(18) . . . . ?
C27 C16 C21 C23 176.31(11) . . . . ?
C27 C16 C24 C22 -176.10(11) . . . . ?
C28 C22 C24 C16 179.65(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_pr382_0m
_database_code_depnum_ccdc_archive 'CCDC 2349137'
loop_
_audit_author_name
_audit_author_address
'Matthew S. See'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2024-04-17 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_audit_creation_date             2023-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.047(C90 H84 Cl2 Fe2 N24), 0.093(C F3 O3 S), 0.093(C2 H3 N), 0.047[C4H10OC2H3N]'
_chemical_formula_sum            'C96 H90 Cl2 F6 Fe2 N26 O6 S2'
_chemical_formula_weight         2064.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1384 0.1673 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0146 0.0109 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3050 0.8872 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0046 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0086 0.0064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1162 0.1304 '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                   14.0576(10)
_cell_length_b                   19.1460(14)
_cell_length_c                   22.1777(16)
_cell_angle_alpha                78.520(3)
_cell_angle_beta                 74.856(3)
_cell_angle_gamma                72.035(3)
_cell_volume                     5435.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9613
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      26.863
_cell_measurement_theta_min      2.837
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish orange'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.028
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            77076
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         26.933
_diffrn_reflns_theta_min         1.418
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17288
_reflns_number_total             21664
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1427
_refine_ls_number_reflns         21664
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.050
_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)+(0.1152P)²+3.3093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1911
_refine_special_details          
;
The solid-state molecular structure exhibits disorder of two mesityl groups in 
the asymmetric unit; the relative occupancies of these sites were refined with 
free variables. Various restraints and constraints were used to model 
the disordered molecular fragments and to maintain physically reasonable 
anisotropic displacement parameters and geometries. Two molecules of 
acetonitrile were modeled in the asymmetric unit. A solvent mask is applied 
that accounts for unresolved electron density. All non-hydrogen atoms were 
refined anisotropically and the H atoms were treated as riding models. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C60, C93, C89, C61, C87, C62, C91, C63, C86, C64, C88, C65, C90, C79, C92,
 C82, C94, C85
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C96, C112, C108, C97, C106, C98, C110, C99, C105, C100, C107, C101, C109,
 C102, C111, C103, C113, C104
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=Sof(C97)=Sof(C98)=Sof(H98)=Sof(C99)=
 Sof(C100)=Sof(H100)=Sof(C101)=Sof(C102)=Sof(C103)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C104)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=
 Sof(C87)=Sof(C88)=Sof(C89)=Sof(C90)=Sof(H90)=Sof(C91)=Sof(C92)=Sof(H92)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=FVAR(1)
 Sof(C105)=Sof(H10G)=Sof(H10H)=Sof(H10I)=Sof(C106)=Sof(C107)=Sof(H107)=
 Sof(C108)=Sof(C109)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C110)=Sof(H110)=
 Sof(C111)=Sof(C112)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C113)=1-FVAR(2)
 Sof(C60)=Sof(C61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(C64)=Sof(H64)=Sof(C65)=
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C14(H14), C18(H18), C21(H21), C23(H23), C25(H25), C26(H26),
 C27(H27), C28(H28), C30(H30), C32(H32), C34(H34), C35(H35), C37(H37), C39(H39),
  C40(H40), C52(H52), C56(H56), C57(H57), C59(H59), C62(H62), C64(H64),
 C66(H66), C68(H68), C70(H70), C72(H72), C77(H77), C90(H90), C92(H92), C98(H98),
  C100(H100), C107(H107), C110(H110)
4.b Fitted hexagon refined as free rotating group:
 C87(C88,C89,C90,C91,C92), C97(C98,C99,C100,C101,C102)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C48(H48A,H48B,H48C), C53(H53A,H53B,
 H53C), C55(H55A,H55B,H55C), C1A(H1AA,H1AB,H1AC), C58(H58A,H58B,H58C), C69(H69A,
 H69B,H69C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C),
 C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C82(H82A,H82B,
 H82C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C93(H93A,H93B,H93C), C94(H94A,
 H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C103(H10A,H10B,H10C),
 C104(H10D,H10E,H10F), C105(H10G,H10H,H10I), C109(H10J,H10K,H10L), C112(H11A,
 H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.45573(3) 0.89990(2) 0.75135(2) 0.03020(11) Uani 1 1 d . . . . .
Fe2 Fe 0.43154(3) 0.74779(2) 0.72093(2) 0.03808(12) Uani 1 1 d . . . . .
Cl1 Cl 0.35519(5) 0.87783(4) 0.68688(3) 0.03640(15) Uani 1 1 d . . . . .
Cl2 Cl 0.42914(5) 0.78894(4) 0.81865(3) 0.03622(15) Uani 1 1 d . . . . .
S1 S 0.70883(8) 0.70552(5) 0.37904(4) 0.0630(2) Uani 1 1 d . . . . .
S2 S 0.55823(14) 0.63756(7) 1.09132(7) 0.0963(4) Uani 1 1 d . . . . .
N1 N 0.35448(17) 1.01054(13) 0.77218(10) 0.0352(5) Uani 1 1 d . . . . .
N2 N 0.60268(18) 1.05146(13) 0.61310(10) 0.0376(5) Uani 1 1 d . . . . .
N3 N 0.62055(16) 0.82923(12) 0.71602(10) 0.0322(5) Uani 1 1 d . . . . .
N4 N 0.51769(17) 0.98397(13) 0.67863(10) 0.0352(5) Uani 1 1 d . . . . .
N5 N 0.59710(17) 0.98105(13) 0.63163(10) 0.0350(5) Uani 1 1 d . . . . .
O1 O 0.7171(2) 0.65422(14) 0.43402(11) 0.0637(6) Uani 1 1 d . . . . .
N6 N 0.24739(16) 0.95578(13) 0.84876(10) 0.0354(5) Uani 1 1 d . . . . .
N7 N 0.58121(17) 0.76301(13) 0.65387(10) 0.0358(5) Uani 1 1 d . . . . .
N8 N 0.61916(17) 0.96213(15) 0.85893(11) 0.0437(6) Uani 1 1 d . . . . .
N9 N 0.54838(17) 0.91972(13) 0.80662(10) 0.0364(5) Uani 1 1 d . . . . .
N10 N 0.1226(2) 0.78215(15) 0.94375(11) 0.0478(6) Uani 1 1 d . . . . .
N11 N 0.52752(17) 0.96141(14) 0.85071(10) 0.0393(5) Uani 1 1 d . . . . .
N12 N 0.42998(19) 0.65716(14) 0.55973(12) 0.0455(6) Uani 1 1 d . . . . .
N13 N 0.0678(2) 0.81616(17) 0.99515(12) 0.0540(7) Uani 1 1 d . . . . .
N14 N 0.1918(2) 0.76056(16) 0.76182(12) 0.0470(6) Uani 1 1 d . . . . .
N15 N 0.01100(19) 0.97852(17) 0.77022(11) 0.0478(6) Uani 1 1 d . . . . .
N16 N 0.0811(2) 0.88273(16) 0.98428(12) 0.0495(6) Uani 1 1 d . . . . .
N17 N -0.0550(2) 0.89447(19) 0.76526(13) 0.0542(7) Uani 1 1 d . . . . .
N18 N -0.0767(2) 0.96436(19) 0.76763(13) 0.0554(7) Uani 1 1 d . . . . .
N19 N 0.43782(18) 0.70909(14) 0.63369(12) 0.0429(6) Uani 1 1 d . . . . .
N1A N 0.37710(19) 0.68185(15) 0.61497(12) 0.0473(6) Uani 1 1 d . . . . .
C1 C 0.6904(2) 0.84951(16) 0.73387(12) 0.0350(6) Uani 1 1 d . . . . .
C2 C 0.4727(2) 1.05572(16) 0.69048(12) 0.0379(6) Uani 1 1 d . . . . .
C3 C 0.6840(2) 1.06751(16) 0.56153(12) 0.0382(6) Uani 1 1 d . . . . .
N20 N 0.6308(2) 0.62151(16) 0.75941(14) 0.0540(7) Uani 1 1 d . . . . .
N21 N 0.5371(2) 0.64076(15) 0.75037(13) 0.0489(6) Uani 1 1 d . . . . .
C4 C 0.3854(2) 1.06982(16) 0.74343(13) 0.0404(6) Uani 1 1 d . . . . .
C5 C 0.6511(2) 0.89469(16) 0.78513(12) 0.0362(6) Uani 1 1 d . . . . .
N22 N 0.3380(2) 0.66820(15) 0.76254(12) 0.0472(6) Uani 1 1 d . . . . .
C6 C 0.2765(2) 1.01765(16) 0.82381(12) 0.0368(6) Uani 1 1 d . . . . .
C7 C 0.7788(2) 1.05947(18) 0.57413(13) 0.0432(7) Uani 1 1 d . . . . .
C8 C 0.8548(2) 1.07544(19) 0.52378(13) 0.0477(7) Uani 1 1 d . . . . .
H8 H 0.920489 1.070591 0.530828 0.057 Uiso 1 1 calc R U . . .
C9 C 0.2311(2) 1.08682(18) 0.84880(14) 0.0472(7) Uani 1 1 d . . . . .
N23 N 0.6485(3) 0.54943(17) 0.78478(17) 0.0659(8) Uani 1 1 d . . . . .
C10 C 0.6613(2) 1.09112(17) 0.50205(13) 0.0420(6) Uani 1 1 d . . . . .
C11 C 0.5273(2) 1.09910(17) 0.64818(13) 0.0421(6) Uani 1 1 d . . . . .
H11 H 0.514916 1.151286 0.644338 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6091(2) 0.72656(17) 0.60397(13) 0.0411(6) Uani 1 1 d . . . . .
C13 C 0.1444(2) 0.89049(17) 0.92673(12) 0.0402(6) Uani 1 1 d . . . . .
C14 C 0.7948(2) 0.83228(18) 0.70440(14) 0.0436(7) Uani 1 1 d . . . . .
H14 H 0.841959 0.847256 0.719406 0.052 Uiso 1 1 calc R U . . .
C15 C 0.6225(2) 1.0098(2) 0.90109(13) 0.0454(7) Uani 1 1 d . . . . .
C16 C 0.7561(2) 0.76999(18) 0.63439(14) 0.0430(7) Uani 1 1 d . . . . .
C17 C 0.1749(2) 0.95874(17) 0.90103(12) 0.0392(6) Uani 1 1 d . . . . .
C18 C 0.6973(2) 0.92202(18) 0.81908(13) 0.0428(7) Uani 1 1 d . . . . .
H18 H 0.768562 0.914377 0.815347 0.051 Uiso 1 1 calc R U . . .
C19 C 0.8369(3) 1.0985(2) 0.46309(13) 0.0498(8) Uani 1 1 d . . . . .
C20 C 0.6532(2) 0.78726(15) 0.66807(12) 0.0349(6) Uani 1 1 d . . . . .
C21 C 0.7404(3) 1.10596(19) 0.45311(13) 0.0482(7) Uani 1 1 d . . . . .
H21 H 0.728151 1.121656 0.411749 0.058 Uiso 1 1 calc R U . . .
C22 C 0.7983(3) 1.0352(2) 0.64005(14) 0.0599(9) Uani 1 1 d . . . . .
H22A H 0.792287 0.984553 0.654153 0.090 Uiso 1 1 calc R U . . .
H22B H 0.747897 1.068541 0.668677 0.090 Uiso 1 1 calc R U . . .
H22C H 0.867363 1.036691 0.640019 0.090 Uiso 1 1 calc R U . . .
C23 C 0.6118(3) 1.1303(2) 0.91970(15) 0.0555(8) Uani 1 1 d . . . . .
H23 H 0.603321 1.181620 0.905689 0.067 Uiso 1 1 calc R U . . .
C24 C 0.5556(2) 1.1016(2) 0.49130(14) 0.0501(7) Uani 1 1 d . . . . .
H24A H 0.507818 1.144373 0.510916 0.075 Uiso 1 1 calc R U . . .
H24B H 0.532707 1.057137 0.510062 0.075 Uiso 1 1 calc R U . . .
H24C H 0.557811 1.110167 0.445954 0.075 Uiso 1 1 calc R U . . .
C25 C 0.1710(2) 0.82636(17) 0.90096(13) 0.0419(6) Uani 1 1 d . . . . .
H25 H 0.214332 0.815565 0.861296 0.050 Uiso 1 1 calc R U . . .
O2 O 0.6077(3) 0.72868(18) 0.36598(16) 0.0865(9) Uani 1 1 d . . . . .
C26 C 0.1275(2) 1.02378(19) 0.93067(14) 0.0474(7) Uani 1 1 d . . . . .
H26 H 0.077328 1.023059 0.968815 0.057 Uiso 1 1 calc R U . . .
C27 C 0.5239(2) 0.66828(17) 0.54348(15) 0.0448(7) Uani 1 1 d . . . . .
H27 H 0.575435 0.655770 0.506961 0.054 Uiso 1 1 calc R U . . .
C28 C 0.3386(2) 0.51447(17) 0.51981(17) 0.0496(7) Uani 1 1 d . . . . .
H28 H 0.331535 0.466193 0.536432 0.060 Uiso 1 1 calc R U . . .
C29 C 0.3870(2) 0.62030(17) 0.52665(15) 0.0444(7) Uani 1 1 d . . . . .
C30 C 0.8273(2) 0.79383(19) 0.65406(15) 0.0474(7) Uani 1 1 d . . . . .
H30 H 0.897023 0.783167 0.632428 0.057 Uiso 1 1 calc R U . . .
C31 C 0.6351(2) 0.9792(2) 0.96190(14) 0.0460(7) Uani 1 1 d . . . . .
C32 C 0.1543(3) 1.08676(19) 0.90415(15) 0.0511(8) Uani 1 1 d . . . . .
H32 H 0.121325 1.131026 0.922861 0.061 Uiso 1 1 calc R U . . .
C33 C 0.6125(3) 1.0834(2) 0.87841(14) 0.0533(8) Uani 1 1 d . . . . .
C34 C 0.6351(2) 1.0275(2) 1.00106(14) 0.0491(8) Uani 1 1 d . . . . .
H34 H 0.643428 1.008563 1.042894 0.059 Uiso 1 1 calc R U . . .
C35 C 0.0880(2) 0.91677(19) 0.76893(13) 0.0447(7) Uani 1 1 d . . . . .
H35 H 0.157008 0.911542 0.770043 0.054 Uiso 1 1 calc R U . . .
C36 C 0.0455(2) 0.8626(2) 0.76563(14) 0.0484(8) Uani 1 1 d . . . . .
C37 C 0.3418(3) 1.14043(18) 0.76362(15) 0.0529(8) Uani 1 1 d . . . . .
H37 H 0.364603 1.181906 0.740758 0.063 Uiso 1 1 calc R U . . .
F1 F 0.7780(3) 0.6857(2) 0.25976(14) 0.1403(15) Uani 1 1 d . . . . .
C38 C 0.5283(2) 0.70168(17) 0.59145(13) 0.0417(6) Uani 1 1 d . . . . .
C39 C 0.7087(2) 0.70999(19) 0.56639(15) 0.0498(8) Uani 1 1 d . . . . .
H39 H 0.724300 0.684826 0.530700 0.060 Uiso 1 1 calc R U . . .
C40 C 0.7824(2) 0.7308(2) 0.58231(16) 0.0529(8) Uani 1 1 d . . . . .
H40 H 0.850792 0.719059 0.558506 0.063 Uiso 1 1 calc R U . . .
O3 O 0.7569(3) 0.7626(2) 0.37050(19) 0.1108(12) Uani 1 1 d . . . . .
C41 C 0.0082(3) 1.0518(2) 0.77925(17) 0.0565(9) Uani 1 1 d . . . . .
C42 C -0.0513(3) 1.0786(2) 0.83539(18) 0.0585(9) Uani 1 1 d . . . . .
C43 C 0.6235(2) 1.1024(2) 0.98108(15) 0.0510(8) Uani 1 1 d . . . . .
C44 C 0.1818(3) 0.6335(2) 0.77313(19) 0.0638(10) Uani 1 1 d . . . . .
C45 C 0.3870(3) 0.59681(19) 0.77050(15) 0.0521(8) Uani 1 1 d . . . . .
C46 C 0.4948(3) 0.58281(18) 0.76999(16) 0.0521(8) Uani 1 1 d . . . . .
C47 C 0.2364(2) 0.6876(2) 0.76548(15) 0.0496(8) Uani 1 1 d . . . . .
C48 C 0.6474(3) 0.8983(2) 0.98505(16) 0.0550(8) Uani 1 1 d . . . . .
H48A H 0.712812 0.869344 0.962454 0.083 Uiso 1 1 calc R U . . .
H48B H 0.591175 0.883433 0.977515 0.083 Uiso 1 1 calc R U . . .
H48C H 0.646137 0.889465 1.030283 0.083 Uiso 1 1 calc R U . . .
C49 C 0.3812(2) 0.54855(17) 0.55170(15) 0.0464(7) Uani 1 1 d . . . . .
C50 C 0.0918(2) 0.7834(2) 0.76533(15) 0.0509(8) Uani 1 1 d . . . . .
C51 C 0.3545(3) 0.65731(19) 0.47245(19) 0.0587(9) Uani 1 1 d . . . . .
C52 C 0.2661(3) 1.14768(19) 0.81674(16) 0.0552(8) Uani 1 1 d . . . . .
H52 H 0.237129 1.194352 0.831986 0.066 Uiso 1 1 calc R U . . .
C53 C -0.1064(3) 1.0321(2) 0.88657(16) 0.0581(8) Uani 1 1 d . . . . .
H53A H -0.172081 1.034972 0.877272 0.087 Uiso 1 1 calc R U . . .
H53B H -0.118660 1.050315 0.926947 0.087 Uiso 1 1 calc R U . . .
H53C H -0.064625 0.980517 0.888937 0.087 Uiso 1 1 calc R U . . .
C54 C 0.3065(3) 0.54801(19) 0.46518(19) 0.0578(9) Uani 1 1 d . . . . .
C55 C 0.9207(3) 1.1148(3) 0.40878(15) 0.0690(11) Uani 1 1 d . . . . .
H55A H 0.981158 1.111171 0.424626 0.103 Uiso 1 1 calc R U . . .
H55B H 0.896915 1.164979 0.387497 0.103 Uiso 1 1 calc R U . . .
H55C H 0.938486 1.078992 0.378922 0.103 Uiso 1 1 calc R U . . .
F2 F 0.7060(3) 0.6410(3) 1.1409(2) 0.1387(14) Uani 1 1 d . . . . .
C56 C 0.3382(3) 0.5400(2) 0.77975(18) 0.0613(9) Uani 1 1 d . . . . .
H56 H 0.375529 0.489474 0.785934 0.074 Uiso 1 1 calc R U . . .
C57 C 0.0317(3) 0.7337(2) 0.77193(19) 0.0651(10) Uani 1 1 d . . . . .
H57 H -0.039839 0.752195 0.773731 0.078 Uiso 1 1 calc R U . . .
F3 F 0.5938(4) 0.7475(2) 1.1298(2) 0.1486(16) Uani 1 1 d . . . . .
F4 F 0.8848(3) 0.6245(3) 0.3229(2) 0.167(2) Uani 1 1 d . . . . .
C1A C 0.6210(3) 1.1546(2) 1.02476(18) 0.0646(10) Uani 1 1 d . . . . .
H1AA H 0.619172 1.128324 1.067586 0.097 Uiso 1 1 calc R U . . .
H1AB H 0.559853 1.196605 1.024574 0.097 Uiso 1 1 calc R U . . .
H1AC H 0.682329 1.172599 1.010458 0.097 Uiso 1 1 calc R U . . .
F5 F 0.7535(4) 0.58962(19) 0.32072(16) 0.1542(19) Uani 1 1 d . . . . .
C58 C 0.5996(4) 1.1149(3) 0.81157(16) 0.0750(12) Uani 1 1 d . . . . .
H58A H 0.662005 1.093458 0.781651 0.112 Uiso 1 1 calc R U . . .
H58B H 0.587034 1.168793 0.806137 0.112 Uiso 1 1 calc R U . . .
H58C H 0.541425 1.102647 0.803844 0.112 Uiso 1 1 calc R U . . .
C59 C 0.5669(3) 0.5235(2) 0.7915(2) 0.0666(10) Uani 1 1 d . . . . .
H59 H 0.560870 0.474916 0.807653 0.080 Uiso 1 1 calc R U . . .
O4 O 0.5082(4) 0.6218(3) 1.1536(2) 0.1290(15) Uani 1 1 d . . . . .
C60 C 0.1042(7) 0.7128(5) 0.9341(5) 0.0426(17) Uani 0.470(8) 1 d . . P A 1
C61 C 0.0063(9) 0.7082(5) 0.9309(5) 0.0511(18) Uani 0.470(8) 1 d . . P A 1
C62 C -0.0044(7) 0.6415(5) 0.9257(4) 0.0562(17) Uani 0.470(8) 1 d . . P A 1
H62 H -0.069076 0.637778 0.923165 0.067 Uiso 0.470(8) 1 calc R U P A 1
C63 C 0.0790(7) 0.5782(5) 0.9241(4) 0.0570(18) Uani 0.470(8) 1 d . . P A 1
C64 C 0.1733(8) 0.5837(4) 0.9266(4) 0.0537(18) Uani 0.470(8) 1 d . . P A 1
H64 H 0.229710 0.540624 0.924352 0.064 Uiso 0.470(8) 1 calc R U P A 1
C65 C 0.1887(7) 0.6521(4) 0.9323(4) 0.0442(16) Uani 0.470(8) 1 d . . P A 1
C66 C 0.0762(3) 0.6606(3) 0.7756(2) 0.0753(12) Uani 1 1 d . . . . .
H66 H 0.036224 0.627221 0.779901 0.090 Uiso 1 1 calc R U . . .
C67 C 0.0644(3) 1.0926(3) 0.7323(2) 0.0821(14) Uani 1 1 d . . . . .
C68 C 0.3148(3) 0.6203(2) 0.4413(2) 0.0711(11) Uani 1 1 d . . . . .
H68 H 0.293060 0.644049 0.403418 0.085 Uiso 1 1 calc R U . . .
C69 C 0.4183(3) 0.5095(2) 0.61036(18) 0.0645(10) Uani 1 1 d . . . . .
H69A H 0.367173 0.527535 0.647349 0.097 Uiso 1 1 calc R U . . .
H69B H 0.483042 0.519369 0.609595 0.097 Uiso 1 1 calc R U . . .
H69C H 0.428984 0.456093 0.612472 0.097 Uiso 1 1 calc R U . . .
C70 C 0.2376(3) 0.5589(2) 0.7796(2) 0.0733(12) Uani 1 1 d . . . . .
H70 H 0.204291 0.521331 0.783982 0.088 Uiso 1 1 calc R U . . .
C71 C 0.2634(4) 0.5086(2) 0.4306(2) 0.0782(12) Uani 1 1 d . . . . .
H71A H 0.201743 0.542566 0.417917 0.117 Uiso 1 1 calc R U . . .
H71B H 0.246016 0.465634 0.458343 0.117 Uiso 1 1 calc R U . . .
H71C H 0.314565 0.492153 0.393096 0.117 Uiso 1 1 calc R U . . .
O5 O 0.4950(5) 0.6908(2) 1.0549(3) 0.161(2) Uani 1 1 d . . . . .
C72 C -0.0553(4) 1.1499(3) 0.8427(3) 0.0914(15) Uani 1 1 d . . . . .
H72 H -0.095649 1.169112 0.880441 0.110 Uiso 1 1 calc R U . . .
C73 C 0.1275(4) 1.0629(4) 0.6736(2) 0.109(2) Uani 1 1 d . . . . .
H73A H 0.153233 1.101952 0.644446 0.164 Uiso 1 1 calc R U . . .
H73B H 0.085677 1.045329 0.653961 0.164 Uiso 1 1 calc R U . . .
H73C H 0.185341 1.021617 0.683356 0.164 Uiso 1 1 calc R U . . .
N24 N 0.8908(4) 0.8803(4) 0.5030(2) 0.126(2) Uani 1 1 d . . . . .
C74 C 0.7387(5) 0.6908(3) 0.8600(3) 0.1015(19) Uani 1 1 d . . . . .
C75 C 0.6436(4) 0.6922(4) 0.9001(3) 0.1092(19) Uani 1 1 d . . . . .
H75A H 0.596915 0.686641 0.876529 0.164 Uiso 1 1 calc R U . . .
H75B H 0.615387 0.739538 0.917318 0.164 Uiso 1 1 calc R U . . .
H75C H 0.651706 0.651541 0.934651 0.164 Uiso 1 1 calc R U . . .
C76 C 0.3605(4) 0.7356(2) 0.4459(3) 0.0908(15) Uani 1 1 d . . . . .
H76A H 0.432354 0.735924 0.430518 0.136 Uiso 1 1 calc R U . . .
H76B H 0.328144 0.767947 0.478934 0.136 Uiso 1 1 calc R U . . .
H76C H 0.324706 0.753585 0.410971 0.136 Uiso 1 1 calc R U . . .
C77 C 0.0547(5) 1.1657(4) 0.7446(4) 0.121(3) Uani 1 1 d . . . . .
H77 H 0.090722 1.196097 0.713986 0.145 Uiso 1 1 calc R U . . .
C78 C 0.7113(4) 0.9010(3) 0.4805(2) 0.0858(13) Uani 1 1 d . . . . .
H78A H 0.699960 0.942001 0.446496 0.129 Uiso 1 1 calc R U . . .
H78B H 0.658700 0.913079 0.518597 0.129 Uiso 1 1 calc R U . . .
H78C H 0.707589 0.855880 0.467838 0.129 Uiso 1 1 calc R U . . .
C79 C -0.0815(8) 0.7777(6) 0.9308(7) 0.068(3) Uani 0.470(8) 1 d . . P A 1
H79A H -0.106053 0.792390 0.973222 0.102 Uiso 0.470(8) 1 calc R U P A 1
H79B H -0.137357 0.768302 0.917635 0.102 Uiso 0.470(8) 1 calc R U P A 1
H79C H -0.058189 0.817580 0.901329 0.102 Uiso 0.470(8) 1 calc R U P A 1
F6 F 0.6989(6) 0.7049(4) 1.0482(3) 0.240(4) Uani 1 1 d . . . . .
C80 C 0.8115(4) 0.8893(3) 0.4932(2) 0.0880(14) Uani 1 1 d . . . . .
O6 O 0.6196(5) 0.5767(3) 1.0632(3) 0.172(2) Uani 1 1 d . . . . .
C81 C -0.0045(6) 1.1931(3) 0.7989(4) 0.119(2) Uani 1 1 d . . . . .
C82 C 0.2923(7) 0.6561(5) 0.9355(4) 0.0527(19) Uani 0.470(8) 1 d . . P A 1
H82A H 0.317597 0.688687 0.898904 0.079 Uiso 0.470(8) 1 calc R U P A 1
H82B H 0.339920 0.606398 0.935600 0.079 Uiso 0.470(8) 1 calc R U P A 1
H82C H 0.286943 0.675771 0.974204 0.079 Uiso 0.470(8) 1 calc R U P A 1
C83 C 0.6452(7) 0.6858(5) 1.1015(3) 0.125(2) Uani 1 1 d . . . . .
C84 C 0.7827(6) 0.6494(3) 0.3173(2) 0.112(2) Uani 1 1 d . . . . .
C85 C 0.6512(8) 0.4902(7) 0.9094(5) 0.095(3) Uani 0.591(6) 1 d . . P B 1
H85A H 0.597737 0.534874 0.899417 0.142 Uiso 0.591(6) 1 calc R U P B 1
H85B H 0.664360 0.490935 0.950570 0.142 Uiso 0.591(6) 1 calc R U P B 1
H85C H 0.628653 0.446292 0.910714 0.142 Uiso 0.591(6) 1 calc R U P B 1
N25 N 0.8165(5) 0.6856(5) 0.8273(4) 0.192(4) Uani 1 1 d . . . . .
C86 C 0.8436(7) 0.5472(6) 0.6868(4) 0.083(2) Uani 0.591(6) 1 d . . P B 1
H86A H 0.791476 0.533854 0.672980 0.125 Uiso 0.591(6) 1 calc R U P B 1
H86B H 0.911199 0.526840 0.660807 0.125 Uiso 0.591(6) 1 calc R U P B 1
H86C H 0.828786 0.601232 0.682260 0.125 Uiso 0.591(6) 1 calc R U P B 1
C87 C 0.7508(3) 0.4881(3) 0.8582(2) 0.0741(19) Uani 0.591(6) 1 d G . P B 1
C88 C 0.7508(3) 0.5180(3) 0.7958(3) 0.0605(16) Uani 0.591(6) 1 d G . P B 1
C89 C 0.8429(4) 0.5169(3) 0.7528(2) 0.0630(15) Uani 0.591(6) 1 d G . P B 1
C90 C 0.9350(3) 0.4858(3) 0.7722(2) 0.0679(16) Uani 0.591(6) 1 d G . P B 1
H90 H 0.997948 0.485078 0.742842 0.081 Uiso 0.591(6) 1 calc R U P B 1
C91 C 0.9350(3) 0.4560(3) 0.8347(2) 0.0713(17) Uani 0.591(6) 1 d G . P B 1
C92 C 0.8429(4) 0.4571(3) 0.8777(2) 0.079(2) Uani 0.591(6) 1 d G . P B 1
H92 H 0.842943 0.436644 0.920418 0.094 Uiso 0.591(6) 1 calc R U P B 1
C93 C 0.0671(9) 0.5048(5) 0.9180(4) 0.079(3) Uani 0.470(8) 1 d . . P A 1
H93A H 0.040707 0.480949 0.959677 0.118 Uiso 0.470(8) 1 calc R U P A 1
H93B H 0.133782 0.473212 0.899516 0.118 Uiso 0.470(8) 1 calc R U P A 1
H93C H 0.019117 0.512477 0.890663 0.118 Uiso 0.470(8) 1 calc R U P A 1
C94 C 1.0360(7) 0.4210(6) 0.8540(5) 0.096(3) Uani 0.591(6) 1 d . . P B 1
H94A H 1.083860 0.392032 0.821277 0.144 Uiso 0.591(6) 1 calc R U P B 1
H94B H 1.025907 0.388352 0.893797 0.144 Uiso 0.591(6) 1 calc R U P B 1
H94C H 1.063967 0.459760 0.859342 0.144 Uiso 0.591(6) 1 calc R U P B 1
C95 C -0.0079(8) 1.2704(4) 0.8081(6) 0.200(5) Uani 1 1 d . . . . .
H95A H -0.076892 1.294928 0.829957 0.299 Uiso 1 1 calc R U . . .
H95B H 0.009395 1.299049 0.766921 0.299 Uiso 1 1 calc R U . . .
H95C H 0.041523 1.267017 0.833248 0.299 Uiso 1 1 calc R U . . .
C96 C 0.9813(8) 0.3706(6) 0.8987(5) 0.073(3) Uani 0.409(6) 1 d . . P B 2
H96A H 0.989573 0.391463 0.933288 0.110 Uiso 0.409(6) 1 calc R U P B 2
H96B H 1.044622 0.363681 0.866102 0.110 Uiso 0.409(6) 1 calc R U P B 2
H96C H 0.966495 0.322655 0.914683 0.110 Uiso 0.409(6) 1 calc R U P B 2
C97 C 0.7127(3) 0.4857(4) 0.8836(2) 0.0483(18) Uani 0.409(6) 1 d G . P B 2
C98 C 0.7959(4) 0.4430(4) 0.9092(2) 0.059(2) Uani 0.409(6) 1 d G . P B 2
H98 H 0.786675 0.427170 0.953239 0.071 Uiso 0.409(6) 1 calc R U P B 2
C99 C 0.8926(4) 0.4235(3) 0.8704(3) 0.057(2) Uani 0.409(6) 1 d G . P B 2
C100 C 0.9061(3) 0.4467(3) 0.8060(2) 0.056(2) Uani 0.409(6) 1 d G . P B 2
H100 H 0.972263 0.433429 0.779482 0.067 Uiso 0.409(6) 1 calc R U P B 2
C101 C 0.8229(4) 0.4894(3) 0.7804(2) 0.0463(17) Uani 0.409(6) 1 d G . P B 2
C102 C 0.7262(4) 0.5089(4) 0.8192(3) 0.0445(18) Uani 0.409(6) 1 d G . P B 2
C103 C 0.8381(8) 0.5136(7) 0.7113(5) 0.069(3) Uani 0.409(6) 1 d . . P B 2
H10A H 0.843123 0.564667 0.702426 0.103 Uiso 0.409(6) 1 calc R U P B 2
H10B H 0.779808 0.510804 0.696231 0.103 Uiso 0.409(6) 1 calc R U P B 2
H10C H 0.901210 0.481106 0.689603 0.103 Uiso 0.409(6) 1 calc R U P B 2
C104 C 0.6047(9) 0.5077(8) 0.9283(5) 0.069(3) Uani 0.409(6) 1 d . . P B 2
H10D H 0.569493 0.469496 0.932393 0.104 Uiso 0.409(6) 1 calc R U P B 2
H10E H 0.564320 0.555201 0.910534 0.104 Uiso 0.409(6) 1 calc R U P B 2
H10F H 0.612676 0.512097 0.969823 0.104 Uiso 0.409(6) 1 calc R U P B 2
C105 C 0.1458(9) 0.4774(6) 0.9575(6) 0.105(4) Uani 0.530(8) 1 d . . P A 2
H10G H 0.212732 0.452101 0.933686 0.157 Uiso 0.530(8) 1 calc R U P A 2
H10H H 0.091551 0.470265 0.941083 0.157 Uiso 0.530(8) 1 calc R U P A 2
H10I H 0.138779 0.456892 1.002053 0.157 Uiso 0.530(8) 1 calc R U P A 2
C106 C 0.2266(8) 0.6522(4) 0.9491(3) 0.0516(15) Uani 0.530(8) 1 d . . P A 2
C107 C 0.2283(7) 0.5788(4) 0.9496(3) 0.0644(19) Uani 0.530(8) 1 d . . P A 2
H107 H 0.290415 0.540669 0.949391 0.077 Uiso 0.530(8) 1 calc R U P A 2
C108 C 0.1366(8) 0.5615(5) 0.9504(4) 0.073(2) Uani 0.530(8) 1 d . . P A 2
C109 C -0.0564(9) 0.7505(8) 0.9417(6) 0.074(2) Uani 0.530(8) 1 d . . P A 2
H10J H -0.096399 0.735484 0.918877 0.111 Uiso 0.530(8) 1 calc R U P A 2
H10K H -0.040708 0.796593 0.919599 0.111 Uiso 0.530(8) 1 calc R U P A 2
H10L H -0.096010 0.758187 0.984450 0.111 Uiso 0.530(8) 1 calc R U P A 2
C110 C 0.0490(8) 0.6151(6) 0.9474(5) 0.078(2) Uani 0.530(8) 1 d . . P A 2
H110 H -0.010397 0.601652 0.946867 0.093 Uiso 0.530(8) 1 calc R U P A 2
C111 C 0.0422(8) 0.6905(6) 0.9450(4) 0.0625(18) Uani 0.530(8) 1 d . . P A 2
C112 C 0.3213(7) 0.6713(4) 0.9527(4) 0.0580(18) Uani 0.530(8) 1 d . . P A 2
H11A H 0.372190 0.626040 0.964753 0.087 Uiso 0.530(8) 1 calc R U P A 2
H11B H 0.303322 0.705308 0.984129 0.087 Uiso 0.530(8) 1 calc R U P A 2
H11C H 0.349953 0.695125 0.911433 0.087 Uiso 0.530(8) 1 calc R U P A 2
C113 C 0.1348(8) 0.7048(6) 0.9467(4) 0.0530(18) Uani 0.530(8) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.4260(7) . ?
Fe1 Cl2 2.4119(7) . ?
Fe1 N1 2.216(2) . ?
Fe1 N3 2.314(2) . ?
Fe1 N4 2.247(2) . ?
Fe1 N9 2.160(2) . ?
Fe2 Cl1 2.4389(9) . ?
Fe2 Cl2 2.4379(7) . ?
Fe2 N7 2.301(2) . ?
Fe2 N19 2.177(2) . ?
Fe2 N21 2.219(3) . ?
Fe2 N22 2.223(2) . ?
S1 O1 1.411(3) . ?
S1 O2 1.440(3) . ?
S1 O3 1.412(4) . ?
S1 C84 1.806(5) . ?
S2 O4 1.396(5) . ?
S2 O5 1.403(5) . ?
S2 O6 1.370(5) . ?
S2 C83 1.823(7) . ?
N1 C4 1.325(4) . ?
N1 C6 1.359(3) . ?
N2 N5 1.349(3) . ?
N2 C3 1.450(3) . ?
N2 C11 1.347(4) . ?
N3 C1 1.331(3) . ?
N3 C20 1.358(3) . ?
N4 N5 1.309(3) . ?
N4 C2 1.370(4) . ?
N6 C6 1.340(4) . ?
N6 C17 1.326(3) . ?
N7 C12 1.333(3) . ?
N7 C20 1.361(3) . ?
N8 N11 1.352(3) . ?
N8 C15 1.448(3) . ?
N8 C18 1.349(4) . ?
N9 N11 1.302(3) . ?
N9 C5 1.359(3) . ?
N10 N13 1.358(4) . ?
N10 C25 1.334(4) . ?
N10 C60 1.494(11) . ?
N10 C113 1.427(11) . ?
N12 N1A 1.347(3) . ?
N12 C27 1.346(4) . ?
N12 C29 1.450(3) . ?
N13 N16 1.312(4) . ?
N14 C47 1.338(4) . ?
N14 C50 1.323(4) . ?
N15 N18 1.359(3) . ?
N15 C35 1.334(4) . ?
N15 C41 1.443(5) . ?
N16 C13 1.362(3) . ?
N17 N18 1.286(4) . ?
N17 C36 1.357(4) . ?
N19 N1A 1.311(3) . ?
N19 C38 1.354(3) . ?
C1 C5 1.454(4) . ?
C1 C14 1.406(4) . ?
C2 C4 1.459(4) . ?
C2 C11 1.366(4) . ?
C3 C7 1.389(4) . ?
C3 C10 1.392(4) . ?
N20 N21 1.312(4) . ?
N20 N23 1.355(4) . ?
N21 C46 1.362(4) . ?
C4 C37 1.411(4) . ?
C5 C18 1.373(4) . ?
N22 C45 1.327(4) . ?
N22 C47 1.349(4) . ?
C6 C9 1.433(4) . ?
C7 C8 1.387(4) . ?
C7 C22 1.513(4) . ?
C8 H8 0.9500 . ?
C8 C19 1.394(4) . ?
C9 C32 1.407(4) . ?
C9 C52 1.395(5) . ?
N23 C59 1.347(5) . ?
N23 C88 1.442(5) . ?
N23 C102 1.433(5) . ?
C10 C21 1.391(4) . ?
C10 C24 1.513(4) . ?
C11 H11 0.9500 . ?
C12 C38 1.465(4) . ?
C12 C39 1.406(4) . ?
C13 C17 1.462(4) . ?
C13 C25 1.363(4) . ?
C14 H14 0.9500 . ?
C14 C30 1.360(4) . ?
C15 C31 1.393(4) . ?
C15 C33 1.376(5) . ?
C16 C20 1.414(4) . ?
C16 C30 1.410(4) . ?
C16 C40 1.408(4) . ?
C17 C26 1.418(4) . ?
C18 H18 0.9500 . ?
C19 C21 1.390(4) . ?
C19 C55 1.508(4) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C33 1.400(4) . ?
C23 C43 1.392(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C32 1.351(5) . ?
C27 H27 0.9500 . ?
C27 C38 1.369(4) . ?
C28 H28 0.9500 . ?
C28 C49 1.389(4) . ?
C28 C54 1.372(5) . ?
C29 C49 1.394(4) . ?
C29 C51 1.380(5) . ?
C30 H30 0.9500 . ?
C31 C34 1.389(4) . ?
C31 C48 1.502(5) . ?
C32 H32 0.9500 . ?
C33 C58 1.520(5) . ?
C34 H34 0.9500 . ?
C34 C43 1.386(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.370(4) . ?
C36 C50 1.453(5) . ?
C37 H37 0.9500 . ?
C37 C52 1.363(4) . ?
F1 C84 1.332(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.364(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.400(6) . ?
C41 C67 1.395(5) . ?
C42 C53 1.499(5) . ?
C42 C72 1.388(6) . ?
C43 C1A 1.511(4) . ?
C44 C47 1.430(4) . ?
C44 C66 1.403(6) . ?
C44 C70 1.400(6) . ?
C45 C46 1.452(5) . ?
C45 C56 1.412(5) . ?
C46 C59 1.368(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C69 1.500(5) . ?
C50 C57 1.421(5) . ?
C51 C68 1.389(5) . ?
C51 C76 1.517(5) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C68 1.409(5) . ?
C54 C71 1.509(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
F2 C83 1.368(9) . ?
C56 H56 0.9500 . ?
C56 C70 1.348(6) . ?
C57 H57 0.9500 . ?
C57 C66 1.341(6) . ?
F3 C83 1.358(8) . ?
F4 C84 1.397(8) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
F5 C84 1.313(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 0.9500 . ?
C60 C61 1.426(13) . ?
C60 C65 1.380(11) . ?
C61 C62 1.361(12) . ?
C61 C79 1.511(13) . ?
C62 H62 0.9500 . ?
C62 C63 1.401(13) . ?
C63 C64 1.377(13) . ?
C63 C93 1.501(12) . ?
C64 H64 0.9500 . ?
C64 C65 1.428(12) . ?
C65 C82 1.501(12) . ?
C66 H66 0.9500 . ?
C67 C73 1.479(8) . ?
C67 C77 1.437(9) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 0.9500 . ?
C72 C81 1.349(8) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
N24 C80 1.147(6) . ?
C74 C75 1.395(8) . ?
C74 N25 1.130(9) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77 0.9500 . ?
C77 C81 1.369(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C80 1.448(7) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
F6 C83 1.278(8) . ?
C81 C95 1.518(9) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 C87 1.550(11) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 C89 1.462(9) . ?
C87 C88 1.3900 . ?
C87 C92 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C91 1.3900 . ?
C91 C92 1.3900 . ?
C91 C94 1.504(9) . ?
C92 H92 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96 C99 1.533(10) . ?
C97 C98 1.3900 . ?
C97 C102 1.3900 . ?
C97 C104 1.565(12) . ?
C98 H98 0.9500 . ?
C98 C99 1.3900 . ?
C99 C100 1.3900 . ?
C100 H100 0.9500 . ?
C100 C101 1.3900 . ?
C101 C102 1.3900 . ?
C101 C103 1.489(11) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C105 C108 1.553(12) . ?
C106 C107 1.395(10) . ?
C106 C112 1.511(11) . ?
C106 C113 1.376(14) . ?
C107 H107 0.9500 . ?
C107 C108 1.422(12) . ?
C108 C110 1.346(15) . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C109 C111 1.511(15) . ?
C110 H110 0.9500 . ?
C110 C111 1.407(14) . ?
C111 C113 1.422(10) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Fe1 Cl1 86.72(2) . . ?
N1 Fe1 Cl1 96.01(6) . . ?
N1 Fe1 Cl2 121.04(6) . . ?
N1 Fe1 N3 147.03(8) . . ?
N1 Fe1 N4 72.95(8) . . ?
N3 Fe1 Cl1 104.65(5) . . ?
N3 Fe1 Cl2 86.03(6) . . ?
N4 Fe1 Cl1 94.98(6) . . ?
N4 Fe1 Cl2 165.72(6) . . ?
N4 Fe1 N3 79.81(8) . . ?
N9 Fe1 Cl1 178.52(6) . . ?
N9 Fe1 Cl2 94.16(7) . . ?
N9 Fe1 N1 84.56(9) . . ?
N9 Fe1 N3 74.24(8) . . ?
N9 Fe1 N4 83.87(8) . . ?
Cl2 Fe2 Cl1 85.86(2) . . ?
N7 Fe2 Cl1 86.62(6) . . ?
N7 Fe2 Cl2 105.08(6) . . ?
N19 Fe2 Cl1 95.26(7) . . ?
N19 Fe2 Cl2 178.46(7) . . ?
N19 Fe2 N7 73.96(8) . . ?
N19 Fe2 N21 90.61(10) . . ?
N19 Fe2 N22 82.61(9) . . ?
N21 Fe2 Cl1 164.44(7) . . ?
N21 Fe2 Cl2 88.04(7) . . ?
N21 Fe2 N7 81.17(9) . . ?
N21 Fe2 N22 72.71(10) . . ?
N22 Fe2 Cl1 122.31(8) . . ?
N22 Fe2 Cl2 97.68(7) . . ?
N22 Fe2 N7 144.54(9) . . ?
Fe1 Cl1 Fe2 83.85(2) . . ?
Fe1 Cl2 Fe2 84.17(2) . . ?
O1 S1 O2 113.29(18) . . ?
O1 S1 O3 116.2(2) . . ?
O1 S1 C84 102.5(2) . . ?
O2 S1 C84 102.7(3) . . ?
O3 S1 O2 115.2(2) . . ?
O3 S1 C84 104.5(3) . . ?
O4 S2 O5 113.4(4) . . ?
O4 S2 C83 101.4(3) . . ?
O5 S2 C83 103.8(4) . . ?
O6 S2 O4 114.7(4) . . ?
O6 S2 O5 115.8(4) . . ?
O6 S2 C83 105.5(4) . . ?
C4 N1 Fe1 118.52(18) . . ?
C4 N1 C6 118.7(2) . . ?
C6 N1 Fe1 120.74(18) . . ?
N5 N2 C3 120.0(2) . . ?
C11 N2 N5 111.7(2) . . ?
C11 N2 C3 128.3(2) . . ?
C1 N3 Fe1 112.52(17) . . ?
C1 N3 C20 117.8(2) . . ?
C20 N3 Fe1 127.01(17) . . ?
N5 N4 Fe1 134.99(18) . . ?
N5 N4 C2 109.9(2) . . ?
C2 N4 Fe1 114.20(16) . . ?
N4 N5 N2 106.0(2) . . ?
C17 N6 C6 117.4(2) . . ?
C12 N7 Fe2 113.67(17) . . ?
C12 N7 C20 117.7(2) . . ?
C20 N7 Fe2 126.17(17) . . ?
N11 N8 C15 119.3(2) . . ?
C18 N8 N11 111.5(2) . . ?
C18 N8 C15 128.8(2) . . ?
N11 N9 Fe1 132.85(18) . . ?
N11 N9 C5 111.1(2) . . ?
C5 N9 Fe1 114.95(17) . . ?
N13 N10 C60 119.9(4) . . ?
N13 N10 C113 118.5(4) . . ?
C25 N10 N13 111.3(3) . . ?
C25 N10 C60 127.1(4) . . ?
C25 N10 C113 129.3(4) . . ?
N9 N11 N8 105.6(2) . . ?
N1A N12 C29 120.9(2) . . ?
C27 N12 N1A 111.6(2) . . ?
C27 N12 C29 127.5(2) . . ?
N16 N13 N10 106.6(2) . . ?
C50 N14 C47 117.8(3) . . ?
N18 N15 C41 119.5(3) . . ?
C35 N15 N18 110.9(3) . . ?
C35 N15 C41 129.4(3) . . ?
N13 N16 C13 108.7(3) . . ?
N18 N17 C36 109.9(3) . . ?
N17 N18 N15 106.7(3) . . ?
N1A N19 Fe2 133.90(18) . . ?
N1A N19 C38 110.1(2) . . ?
C38 N19 Fe2 115.39(18) . . ?
N19 N1A N12 105.9(2) . . ?
N3 C1 C5 115.4(2) . . ?
N3 C1 C14 123.7(2) . . ?
C14 C1 C5 120.9(2) . . ?
N4 C2 C4 118.0(2) . . ?
C11 C2 N4 107.6(2) . . ?
C11 C2 C4 134.3(3) . . ?
C7 C3 N2 118.6(2) . . ?
C7 C3 C10 123.9(2) . . ?
C10 C3 N2 117.5(2) . . ?
N21 N20 N23 105.4(3) . . ?
N20 N21 Fe2 133.7(2) . . ?
N20 N21 C46 110.6(3) . . ?
C46 N21 Fe2 115.2(2) . . ?
N1 C4 C2 114.5(2) . . ?
N1 C4 C37 123.5(3) . . ?
C37 C4 C2 121.9(3) . . ?
N9 C5 C1 119.8(2) . . ?
N9 C5 C18 107.1(2) . . ?
C18 C5 C1 133.2(2) . . ?
C45 N22 Fe2 117.7(2) . . ?
C45 N22 C47 118.6(3) . . ?
C47 N22 Fe2 121.7(2) . . ?
N1 C6 C9 121.1(3) . . ?
N6 C6 N1 115.0(2) . . ?
N6 C6 C9 123.9(2) . . ?
C3 C7 C22 121.6(3) . . ?
C8 C7 C3 117.2(3) . . ?
C8 C7 C22 121.2(3) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C19 121.4(3) . . ?
C19 C8 H8 119.3 . . ?
C32 C9 C6 116.2(3) . . ?
C52 C9 C6 118.0(3) . . ?
C52 C9 C32 125.9(3) . . ?
N20 N23 C88 112.9(3) . . ?
N20 N23 C102 126.8(4) . . ?
C59 N23 N20 111.8(3) . . ?
C59 N23 C88 135.2(4) . . ?
C59 N23 C102 118.8(4) . . ?
C3 C10 C24 121.8(2) . . ?
C21 C10 C3 116.6(3) . . ?
C21 C10 C24 121.6(3) . . ?
N2 C11 C2 104.7(3) . . ?
N2 C11 H11 127.7 . . ?
C2 C11 H11 127.7 . . ?
N7 C12 C38 115.0(2) . . ?
N7 C12 C39 124.0(3) . . ?
C39 C12 C38 121.0(2) . . ?
N16 C13 C17 122.0(3) . . ?
N16 C13 C25 108.8(3) . . ?
C25 C13 C17 129.2(2) . . ?
C1 C14 H14 120.5 . . ?
C30 C14 C1 119.0(3) . . ?
C30 C14 H14 120.5 . . ?
C31 C15 N8 118.8(3) . . ?
C33 C15 N8 117.5(3) . . ?
C33 C15 C31 123.6(3) . . ?
C30 C16 C20 118.3(3) . . ?
C40 C16 C20 118.5(3) . . ?
C40 C16 C30 123.1(3) . . ?
N6 C17 C13 116.0(3) . . ?
N6 C17 C26 123.1(3) . . ?
C26 C17 C13 120.9(2) . . ?
N8 C18 C5 104.7(2) . . ?
N8 C18 H18 127.6 . . ?
C5 C18 H18 127.6 . . ?
C8 C19 C55 120.7(3) . . ?
C21 C19 C8 119.1(3) . . ?
C21 C19 C55 120.2(3) . . ?
N3 C20 N7 116.4(2) . . ?
N3 C20 C16 121.9(2) . . ?
N7 C20 C16 121.7(2) . . ?
C10 C21 H21 119.1 . . ?
C19 C21 C10 121.8(3) . . ?
C19 C21 H21 119.1 . . ?
C7 C22 H22A 109.5 . . ?
C7 C22 H22B 109.5 . . ?
C7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C33 C23 H23 119.6 . . ?
C43 C23 H23 119.6 . . ?
C43 C23 C33 120.7(4) . . ?
C10 C24 H24A 109.5 . . ?
C10 C24 H24B 109.5 . . ?
C10 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N10 C25 C13 104.7(2) . . ?
N10 C25 H25 127.6 . . ?
C13 C25 H25 127.6 . . ?
C17 C26 H26 120.3 . . ?
C32 C26 C17 119.4(3) . . ?
C32 C26 H26 120.3 . . ?
N12 C27 H27 127.8 . . ?
N12 C27 C38 104.4(2) . . ?
C38 C27 H27 127.8 . . ?
C49 C28 H28 118.8 . . ?
C54 C28 H28 118.8 . . ?
C54 C28 C49 122.4(3) . . ?
C49 C29 N12 117.6(3) . . ?
C51 C29 N12 118.9(3) . . ?
C51 C29 C49 123.5(3) . . ?
C14 C30 C16 119.2(3) . . ?
C14 C30 H30 120.4 . . ?
C16 C30 H30 120.4 . . ?
C15 C31 C48 122.5(3) . . ?
C34 C31 C15 116.7(3) . . ?
C34 C31 C48 120.9(3) . . ?
C9 C32 H32 120.0 . . ?
C26 C32 C9 120.0(3) . . ?
C26 C32 H32 120.0 . . ?
C15 C33 C23 117.8(3) . . ?
C15 C33 C58 122.2(3) . . ?
C23 C33 C58 120.0(4) . . ?
C31 C34 H34 118.9 . . ?
C43 C34 C31 122.1(3) . . ?
C43 C34 H34 118.9 . . ?
N15 C35 H35 127.7 . . ?
N15 C35 C36 104.6(3) . . ?
C36 C35 H35 127.7 . . ?
N17 C36 C35 107.9(3) . . ?
N17 C36 C50 122.6(3) . . ?
C35 C36 C50 129.5(3) . . ?
C4 C37 H37 120.8 . . ?
C52 C37 C4 118.4(3) . . ?
C52 C37 H37 120.8 . . ?
N19 C38 C12 119.3(2) . . ?
N19 C38 C27 108.0(2) . . ?
C27 C38 C12 132.7(3) . . ?
C12 C39 H39 120.7 . . ?
C40 C39 C12 118.5(3) . . ?
C40 C39 H39 120.7 . . ?
C16 C40 H40 120.3 . . ?
C39 C40 C16 119.4(3) . . ?
C39 C40 H40 120.3 . . ?
C42 C41 N15 118.0(3) . . ?
C67 C41 N15 119.2(4) . . ?
C67 C41 C42 122.8(4) . . ?
C41 C42 C53 121.8(3) . . ?
C72 C42 C41 117.3(4) . . ?
C72 C42 C53 120.9(4) . . ?
C23 C43 C1A 119.4(4) . . ?
C34 C43 C23 119.1(3) . . ?
C34 C43 C1A 121.5(3) . . ?
C66 C44 C47 116.4(4) . . ?
C70 C44 C47 117.2(3) . . ?
C70 C44 C66 126.3(3) . . ?
N22 C45 C46 113.6(3) . . ?
N22 C45 C56 123.0(3) . . ?
C56 C45 C46 123.3(3) . . ?
N21 C46 C45 117.9(3) . . ?
N21 C46 C59 107.5(3) . . ?
C59 C46 C45 134.2(3) . . ?
N14 C47 N22 114.6(3) . . ?
N14 C47 C44 123.6(3) . . ?
N22 C47 C44 121.8(3) . . ?
C31 C48 H48A 109.5 . . ?
C31 C48 H48B 109.5 . . ?
C31 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C28 C49 C29 116.7(3) . . ?
C28 C49 C69 121.1(3) . . ?
C29 C49 C69 122.2(3) . . ?
N14 C50 C36 116.0(3) . . ?
N14 C50 C57 122.5(4) . . ?
C57 C50 C36 121.4(3) . . ?
C29 C51 C68 117.7(3) . . ?
C29 C51 C76 123.1(3) . . ?
C68 C51 C76 119.2(4) . . ?
C9 C52 H52 119.9 . . ?
C37 C52 C9 120.2(3) . . ?
C37 C52 H52 119.9 . . ?
C42 C53 H53A 109.5 . . ?
C42 C53 H53B 109.5 . . ?
C42 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C28 C54 C68 118.8(3) . . ?
C28 C54 C71 121.1(3) . . ?
C68 C54 C71 120.1(4) . . ?
C19 C55 H55A 109.5 . . ?
C19 C55 H55B 109.5 . . ?
C19 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C45 C56 H56 120.6 . . ?
C70 C56 C45 118.7(4) . . ?
C70 C56 H56 120.6 . . ?
C50 C57 H57 120.1 . . ?
C66 C57 C50 119.8(4) . . ?
C66 C57 H57 120.1 . . ?
C43 C1A H1AA 109.5 . . ?
C43 C1A H1AB 109.5 . . ?
C43 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C33 C58 H58A 109.5 . . ?
C33 C58 H58B 109.5 . . ?
C33 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N23 C59 C46 104.7(3) . . ?
N23 C59 H59 127.6 . . ?
C46 C59 H59 127.6 . . ?
C61 C60 N10 123.1(7) . . ?
C65 C60 N10 114.2(8) . . ?
C65 C60 C61 122.6(9) . . ?
C60 C61 C79 119.3(8) . . ?
C62 C61 C60 118.9(9) . . ?
C62 C61 C79 121.7(10) . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.6(9) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 C93 120.5(9) . . ?
C64 C63 C62 119.8(8) . . ?
C64 C63 C93 119.6(9) . . ?
C63 C64 H64 119.1 . . ?
C63 C64 C65 121.9(8) . . ?
C65 C64 H64 119.1 . . ?
C60 C65 C64 116.2(8) . . ?
C60 C65 C82 123.2(8) . . ?
C64 C65 C82 120.6(7) . . ?
C44 C66 H66 120.0 . . ?
C57 C66 C44 120.0(3) . . ?
C57 C66 H66 120.0 . . ?
C41 C67 C73 121.9(5) . . ?
C41 C67 C77 115.3(5) . . ?
C77 C67 C73 122.8(5) . . ?
C51 C68 C54 120.8(4) . . ?
C51 C68 H68 119.6 . . ?
C54 C68 H68 119.6 . . ?
C49 C69 H69A 109.5 . . ?
C49 C69 H69B 109.5 . . ?
C49 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C44 C70 H70 119.7 . . ?
C56 C70 C44 120.5(3) . . ?
C56 C70 H70 119.7 . . ?
C54 C71 H71A 109.5 . . ?
C54 C71 H71B 109.5 . . ?
C54 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C42 C72 H72 118.5 . . ?
C81 C72 C42 123.1(6) . . ?
C81 C72 H72 118.5 . . ?
C67 C73 H73A 109.5 . . ?
C67 C73 H73B 109.5 . . ?
C67 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N25 C74 C75 176.3(8) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C51 C76 H76A 109.5 . . ?
C51 C76 H76B 109.5 . . ?
C51 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C67 C77 H77 118.8 . . ?
C81 C77 C67 122.5(5) . . ?
C81 C77 H77 118.8 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C78 H78A 109.5 . . ?
C80 C78 H78B 109.5 . . ?
C80 C78 H78C 109.5 . . ?
C61 C79 H79A 109.5 . . ?
C61 C79 H79B 109.5 . . ?
C61 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N24 C80 C78 179.6(8) . . ?
C72 C81 C77 119.0(6) . . ?
C72 C81 C95 122.6(9) . . ?
C77 C81 C95 118.4(8) . . ?
C65 C82 H82A 109.5 . . ?
C65 C82 H82B 109.5 . . ?
C65 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
F2 C83 S2 109.2(5) . . ?
F3 C83 S2 111.7(6) . . ?
F3 C83 F2 105.8(5) . . ?
F6 C83 S2 110.4(5) . . ?
F6 C83 F2 111.2(8) . . ?
F6 C83 F3 108.4(7) . . ?
F1 C84 S1 113.0(4) . . ?
F1 C84 F4 109.1(5) . . ?
F4 C84 S1 109.1(5) . . ?
F5 C84 S1 113.2(4) . . ?
F5 C84 F1 106.4(6) . . ?
F5 C84 F4 105.8(5) . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C85 H85A 109.5 . . ?
C87 C85 H85B 109.5 . . ?
C87 C85 H85C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C89 C86 H86A 109.5 . . ?
C89 C86 H86B 109.5 . . ?
C89 C86 H86C 109.5 . . ?
C88 C87 C85 123.0(5) . . ?
C88 C87 C92 120.0 . . ?
C92 C87 C85 117.0(5) . . ?
C87 C88 N23 112.1(4) . . ?
C87 C88 C89 120.0 . . ?
C89 C88 N23 127.8(4) . . ?
C88 C89 C86 120.4(5) . . ?
C90 C89 C86 119.6(5) . . ?
C90 C89 C88 120.0 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 C94 118.7(5) . . ?
C92 C91 C94 121.2(5) . . ?
C87 C92 H92 120.0 . . ?
C91 C92 C87 120.0 . . ?
C91 C92 H92 120.0 . . ?
C63 C93 H93A 109.5 . . ?
C63 C93 H93B 109.5 . . ?
C63 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C81 C95 H95A 109.5 . . ?
C81 C95 H95B 109.5 . . ?
C81 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C99 C96 H96A 109.5 . . ?
C99 C96 H96B 109.5 . . ?
C99 C96 H96C 109.5 . . ?
C98 C97 C102 120.0 . . ?
C98 C97 C104 119.1(5) . . ?
C102 C97 C104 120.9(5) . . ?
C97 C98 H98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C99 C98 H98 120.0 . . ?
C98 C99 C96 119.1(6) . . ?
C98 C99 C100 120.0 . . ?
C100 C99 C96 120.7(6) . . ?
C99 C100 H100 120.0 . . ?
C101 C100 C99 120.0 . . ?
C101 C100 H100 120.0 . . ?
C100 C101 C103 119.6(5) . . ?
C102 C101 C100 120.0 . . ?
C102 C101 C103 120.4(5) . . ?
C97 C102 N23 127.2(4) . . ?
C101 C102 N23 112.7(4) . . ?
C101 C102 C97 120.0 . . ?
C101 C103 H10A 109.5 . . ?
C101 C103 H10B 109.5 . . ?
C101 C103 H10C 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C97 C104 H10D 109.5 . . ?
C97 C104 H10E 109.5 . . ?
C97 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C108 C105 H10G 109.5 . . ?
C108 C105 H10H 109.5 . . ?
C108 C105 H10I 109.5 . . ?
C107 C106 C112 120.6(9) . . ?
C113 C106 C107 116.9(9) . . ?
C113 C106 C112 122.5(7) . . ?
C106 C107 H107 120.2 . . ?
C106 C107 C108 119.7(9) . . ?
C108 C107 H107 120.2 . . ?
C107 C108 C105 114.9(9) . . ?
C110 C108 C105 124.0(9) . . ?
C110 C108 C107 121.1(8) . . ?
H10J C109 H10K 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C111 C109 H10J 109.5 . . ?
C111 C109 H10K 109.5 . . ?
C111 C109 H10L 109.5 . . ?
C108 C110 H110 118.8 . . ?
C108 C110 C111 122.3(8) . . ?
C111 C110 H110 118.8 . . ?
C110 C111 C109 122.1(9) . . ?
C110 C111 C113 114.5(9) . . ?
C113 C111 C109 123.4(9) . . ?
C106 C112 H11A 109.5 . . ?
C106 C112 H11B 109.5 . . ?
C106 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C106 C113 N10 123.1(6) . . ?
C106 C113 C111 125.5(9) . . ?
C111 C113 N10 111.5(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C4 C2 13.3(3) . . . . ?
Fe1 N1 C4 C37 -163.6(3) . . . . ?
Fe1 N1 C6 N6 -18.9(3) . . . . ?
Fe1 N1 C6 C9 160.6(2) . . . . ?
Fe1 N3 C1 C5 17.0(3) . . . . ?
Fe1 N3 C1 C14 -160.2(2) . . . . ?
Fe1 N3 C20 N7 -24.7(3) . . . . ?
Fe1 N3 C20 C16 154.9(2) . . . . ?
Fe1 N4 N5 N2 -168.64(18) . . . . ?
Fe1 N4 C2 C4 -6.2(3) . . . . ?
Fe1 N4 C2 C11 171.35(19) . . . . ?
Fe1 N9 N11 N8 -168.4(2) . . . . ?
Fe1 N9 C5 C1 -8.0(3) . . . . ?
Fe1 N9 C5 C18 170.5(2) . . . . ?
Fe2 N7 C12 C38 16.4(3) . . . . ?
Fe2 N7 C12 C39 -161.5(3) . . . . ?
Fe2 N7 C20 N3 -24.0(4) . . . . ?
Fe2 N7 C20 C16 156.4(2) . . . . ?
Fe2 N19 N1A N12 -170.4(2) . . . . ?
Fe2 N19 C38 C12 -6.1(4) . . . . ?
Fe2 N19 C38 C27 172.4(2) . . . . ?
Fe2 N21 C46 C45 -0.8(4) . . . . ?
Fe2 N21 C46 C59 -174.7(2) . . . . ?
Fe2 N22 C45 C46 19.0(4) . . . . ?
Fe2 N22 C45 C56 -162.2(3) . . . . ?
Fe2 N22 C47 N14 -21.1(4) . . . . ?
Fe2 N22 C47 C44 160.0(3) . . . . ?
N1 C4 C37 C52 2.3(5) . . . . ?
N1 C6 C9 C32 -177.0(3) . . . . ?
N1 C6 C9 C52 3.0(4) . . . . ?
N2 C3 C7 C8 -179.8(3) . . . . ?
N2 C3 C7 C22 -0.5(5) . . . . ?
N2 C3 C10 C21 -179.8(3) . . . . ?
N2 C3 C10 C24 1.4(4) . . . . ?
N3 C1 C5 N9 -7.0(4) . . . . ?
N3 C1 C5 C18 175.0(3) . . . . ?
N3 C1 C14 C30 1.2(5) . . . . ?
N4 C2 C4 N1 -4.4(4) . . . . ?
N4 C2 C4 C37 172.6(3) . . . . ?
N4 C2 C11 N2 -0.3(3) . . . . ?
N5 N2 C3 C7 -83.3(3) . . . . ?
N5 N2 C3 C10 97.5(3) . . . . ?
N5 N2 C11 C2 0.1(3) . . . . ?
N5 N4 C2 C4 -177.2(2) . . . . ?
N5 N4 C2 C11 0.3(3) . . . . ?
O1 S1 C84 F1 174.4(5) . . . . ?
O1 S1 C84 F4 -64.1(4) . . . . ?
O1 S1 C84 F5 53.4(6) . . . . ?
N6 C6 C9 C32 2.4(4) . . . . ?
N6 C6 C9 C52 -177.6(3) . . . . ?
N6 C17 C26 C32 2.0(5) . . . . ?
N7 C12 C38 N19 -7.5(4) . . . . ?
N7 C12 C38 C27 174.4(3) . . . . ?
N7 C12 C39 C40 1.5(5) . . . . ?
N8 C15 C31 C34 -178.4(2) . . . . ?
N8 C15 C31 C48 1.2(4) . . . . ?
N8 C15 C33 C23 177.7(3) . . . . ?
N8 C15 C33 C58 -0.6(5) . . . . ?
N9 C5 C18 N8 -0.2(3) . . . . ?
N10 N13 N16 C13 -0.4(3) . . . . ?
N10 C60 C61 C62 -176.1(8) . . . . ?
N10 C60 C61 C79 6.3(13) . . . . ?
N10 C60 C65 C64 176.8(6) . . . . ?
N10 C60 C65 C82 -3.9(11) . . . . ?
N11 N8 C15 C31 99.4(3) . . . . ?
N11 N8 C15 C33 -80.4(3) . . . . ?
N11 N8 C18 C5 -0.6(4) . . . . ?
N11 N9 C5 C1 -177.5(2) . . . . ?
N11 N9 C5 C18 0.9(3) . . . . ?
N12 C27 C38 N19 -0.1(4) . . . . ?
N12 C27 C38 C12 178.1(3) . . . . ?
N12 C29 C49 C28 179.2(3) . . . . ?
N12 C29 C49 C69 -0.5(4) . . . . ?
N12 C29 C51 C68 179.2(3) . . . . ?
N12 C29 C51 C76 -0.7(5) . . . . ?
N13 N10 C25 C13 -0.5(3) . . . . ?
N13 N10 C60 C61 56.9(9) . . . . ?
N13 N10 C60 C65 -119.3(6) . . . . ?
N13 N10 C113 C106 -109.2(8) . . . . ?
N13 N10 C113 C111 72.5(7) . . . . ?
N13 N16 C13 C17 -179.6(3) . . . . ?
N13 N16 C13 C25 0.2(3) . . . . ?
N14 C50 C57 C66 0.9(6) . . . . ?
N15 C35 C36 N17 -0.1(3) . . . . ?
N15 C35 C36 C50 -177.5(3) . . . . ?
N15 C41 C42 C53 3.2(5) . . . . ?
N15 C41 C42 C72 -178.4(3) . . . . ?
N15 C41 C67 C73 -0.5(6) . . . . ?
N15 C41 C67 C77 178.3(4) . . . . ?
N16 C13 C17 N6 171.1(3) . . . . ?
N16 C13 C17 C26 -9.8(4) . . . . ?
N16 C13 C25 N10 0.2(3) . . . . ?
N17 C36 C50 N14 176.0(3) . . . . ?
N17 C36 C50 C57 -7.3(5) . . . . ?
N18 N15 C35 C36 -0.2(3) . . . . ?
N18 N15 C41 C42 62.7(4) . . . . ?
N18 N15 C41 C67 -117.4(3) . . . . ?
N18 N17 C36 C35 0.5(4) . . . . ?
N18 N17 C36 C50 178.0(3) . . . . ?
N1A N12 C27 C38 -0.1(4) . . . . ?
N1A N12 C29 C49 -72.8(4) . . . . ?
N1A N12 C29 C51 107.5(4) . . . . ?
N1A N19 C38 C12 -178.2(3) . . . . ?
N1A N19 C38 C27 0.3(4) . . . . ?
C1 N3 C20 N7 175.5(2) . . . . ?
C1 N3 C20 C16 -4.9(4) . . . . ?
C1 C5 C18 N8 178.0(3) . . . . ?
C1 C14 C30 C16 -2.4(5) . . . . ?
C2 N4 N5 N2 -0.3(3) . . . . ?
C2 C4 C37 C52 -174.4(3) . . . . ?
C3 N2 N5 N4 179.5(2) . . . . ?
C3 N2 C11 C2 -179.2(3) . . . . ?
C3 C7 C8 C19 -0.1(5) . . . . ?
C3 C10 C21 C19 -0.7(5) . . . . ?
N20 N21 C46 C45 172.7(3) . . . . ?
N20 N21 C46 C59 -1.1(4) . . . . ?
N20 N23 C59 C46 -0.8(4) . . . . ?
N20 N23 C88 C87 123.8(3) . . . . ?
N20 N23 C88 C89 -54.3(5) . . . . ?
N20 N23 C102 C97 107.3(5) . . . . ?
N20 N23 C102 C101 -76.1(5) . . . . ?
N21 N20 N23 C59 0.1(4) . . . . ?
N21 N20 N23 C88 177.8(3) . . . . ?
N21 N20 N23 C102 -161.0(4) . . . . ?
N21 C46 C59 N23 1.1(4) . . . . ?
C4 N1 C6 N6 177.7(2) . . . . ?
C4 N1 C6 C9 -2.9(4) . . . . ?
C4 C2 C11 N2 176.7(3) . . . . ?
C4 C37 C52 C9 -2.0(5) . . . . ?
C5 N9 N11 N8 -1.3(3) . . . . ?
C5 C1 C14 C30 -175.9(3) . . . . ?
N22 C45 C46 N21 -11.8(4) . . . . ?
N22 C45 C46 C59 160.0(4) . . . . ?
N22 C45 C56 C70 1.0(6) . . . . ?
C6 N1 C4 C2 177.1(2) . . . . ?
C6 N1 C4 C37 0.2(4) . . . . ?
C6 N6 C17 C13 179.5(2) . . . . ?
C6 N6 C17 C26 0.4(4) . . . . ?
C6 C9 C32 C26 0.1(5) . . . . ?
C6 C9 C52 C37 -0.5(5) . . . . ?
C7 C3 C10 C21 1.1(5) . . . . ?
C7 C3 C10 C24 -177.7(3) . . . . ?
C7 C8 C19 C21 0.4(5) . . . . ?
C7 C8 C19 C55 -179.4(4) . . . . ?
C8 C19 C21 C10 0.0(5) . . . . ?
N23 N20 N21 Fe2 172.5(2) . . . . ?
N23 N20 N21 C46 0.6(4) . . . . ?
N23 C88 C89 C86 -2.9(7) . . . . ?
N23 C88 C89 C90 178.0(5) . . . . ?
C10 C3 C7 C8 -0.7(5) . . . . ?
C10 C3 C7 C22 178.6(3) . . . . ?
C11 N2 N5 N4 0.1(3) . . . . ?
C11 N2 C3 C7 95.9(4) . . . . ?
C11 N2 C3 C10 -83.3(4) . . . . ?
C11 C2 C4 N1 178.9(3) . . . . ?
C11 C2 C4 C37 -4.2(5) . . . . ?
C12 N7 C20 N3 174.9(3) . . . . ?
C12 N7 C20 C16 -4.7(4) . . . . ?
C12 C39 C40 C16 -1.9(5) . . . . ?
C13 C17 C26 C32 -177.1(3) . . . . ?
C14 C1 C5 N9 170.3(3) . . . . ?
C14 C1 C5 C18 -7.7(5) . . . . ?
C15 N8 N11 N9 174.2(3) . . . . ?
C15 N8 C18 C5 -172.8(3) . . . . ?
C15 C31 C34 C43 -0.1(4) . . . . ?
C17 N6 C6 N1 176.8(2) . . . . ?
C17 N6 C6 C9 -2.6(4) . . . . ?
C17 C13 C25 N10 179.9(3) . . . . ?
C17 C26 C32 C9 -2.2(5) . . . . ?
C18 N8 N11 N9 1.2(3) . . . . ?
C18 N8 C15 C31 -89.0(4) . . . . ?
C18 N8 C15 C33 91.2(4) . . . . ?
C20 N3 C1 C5 179.7(2) . . . . ?
C20 N3 C1 C14 2.5(4) . . . . ?
C20 N7 C12 C38 179.7(3) . . . . ?
C20 N7 C12 C39 1.8(5) . . . . ?
C20 C16 C30 C14 0.0(5) . . . . ?
C20 C16 C40 C39 -0.8(5) . . . . ?
C22 C7 C8 C19 -179.4(3) . . . . ?
C24 C10 C21 C19 178.1(3) . . . . ?
C25 N10 N13 N16 0.6(4) . . . . ?
C25 N10 C60 C61 -106.6(8) . . . . ?
C25 N10 C60 C65 77.3(8) . . . . ?
C25 N10 C113 C106 58.5(10) . . . . ?
C25 N10 C113 C111 -119.8(6) . . . . ?
C25 C13 C17 N6 -8.6(4) . . . . ?
C25 C13 C17 C26 170.6(3) . . . . ?
O2 S1 C84 F1 56.7(6) . . . . ?
O2 S1 C84 F4 178.2(4) . . . . ?
O2 S1 C84 F5 -64.3(5) . . . . ?
C27 N12 N1A N19 0.3(4) . . . . ?
C27 N12 C29 C49 103.8(4) . . . . ?
C27 N12 C29 C51 -76.0(4) . . . . ?
C28 C54 C68 C51 -0.2(6) . . . . ?
C29 N12 N1A N19 177.3(3) . . . . ?
C29 N12 C27 C38 -176.9(3) . . . . ?
C29 C51 C68 C54 1.2(6) . . . . ?
C30 C16 C20 N3 3.7(5) . . . . ?
C30 C16 C20 N7 -176.7(3) . . . . ?
C30 C16 C40 C39 -179.8(3) . . . . ?
C31 C15 C33 C23 -2.1(5) . . . . ?
C31 C15 C33 C58 179.6(3) . . . . ?
C31 C34 C43 C23 -0.3(4) . . . . ?
C31 C34 C43 C1A 178.4(3) . . . . ?
C32 C9 C52 C37 179.5(4) . . . . ?
C33 C15 C31 C34 1.4(4) . . . . ?
C33 C15 C31 C48 -179.0(3) . . . . ?
C33 C23 C43 C34 -0.5(5) . . . . ?
C33 C23 C43 C1A -179.2(3) . . . . ?
C35 N15 N18 N17 0.5(3) . . . . ?
C35 N15 C41 C42 -110.9(4) . . . . ?
C35 N15 C41 C67 69.0(4) . . . . ?
C35 C36 C50 N14 -7.1(5) . . . . ?
C35 C36 C50 C57 169.6(3) . . . . ?
C36 N17 N18 N15 -0.6(3) . . . . ?
C36 C50 C57 C66 -175.6(4) . . . . ?
C38 N19 N1A N12 -0.3(4) . . . . ?
C38 C12 C39 C40 -176.3(3) . . . . ?
C39 C12 C38 N19 170.4(3) . . . . ?
C39 C12 C38 C27 -7.6(6) . . . . ?
C40 C16 C20 N3 -175.4(3) . . . . ?
C40 C16 C20 N7 4.2(5) . . . . ?
C40 C16 C30 C14 179.1(3) . . . . ?
O3 S1 C84 F1 -63.9(6) . . . . ?
O3 S1 C84 F4 57.6(4) . . . . ?
O3 S1 C84 F5 175.1(5) . . . . ?
C41 N15 N18 N17 -174.2(3) . . . . ?
C41 N15 C35 C36 173.8(3) . . . . ?
C41 C42 C72 C81 -0.4(7) . . . . ?
C41 C67 C77 C81 0.7(8) . . . . ?
C42 C41 C67 C73 179.5(4) . . . . ?
C42 C41 C67 C77 -1.8(6) . . . . ?
C42 C72 C81 C77 -0.6(9) . . . . ?
C42 C72 C81 C95 -178.8(6) . . . . ?
C43 C23 C33 C15 1.6(5) . . . . ?
C43 C23 C33 C58 180.0(3) . . . . ?
C45 N22 C47 N14 175.1(3) . . . . ?
C45 N22 C47 C44 -3.8(5) . . . . ?
C45 C46 C59 N23 -171.3(4) . . . . ?
C45 C56 C70 C44 -2.7(6) . . . . ?
C46 C45 C56 C70 179.8(4) . . . . ?
C47 N14 C50 C36 175.8(3) . . . . ?
C47 N14 C50 C57 -0.8(5) . . . . ?
C47 N22 C45 C46 -176.6(3) . . . . ?
C47 N22 C45 C56 2.3(5) . . . . ?
C47 C44 C66 C57 -1.1(6) . . . . ?
C47 C44 C70 C56 1.2(6) . . . . ?
C48 C31 C34 C43 -179.7(3) . . . . ?
C49 C28 C54 C68 -1.5(5) . . . . ?
C49 C28 C54 C71 178.2(3) . . . . ?
C49 C29 C51 C68 -0.5(5) . . . . ?
C49 C29 C51 C76 179.5(4) . . . . ?
C50 N14 C47 N22 -179.0(3) . . . . ?
C50 N14 C47 C44 -0.2(5) . . . . ?
C50 C57 C66 C44 0.2(6) . . . . ?
C51 C29 C49 C28 -1.0(5) . . . . ?
C51 C29 C49 C69 179.3(3) . . . . ?
C52 C9 C32 C26 -179.9(3) . . . . ?
C53 C42 C72 C81 178.0(5) . . . . ?
C54 C28 C49 C29 2.0(5) . . . . ?
C54 C28 C49 C69 -178.3(3) . . . . ?
C55 C19 C21 C10 179.8(3) . . . . ?
C56 C45 C46 N21 169.3(3) . . . . ?
C56 C45 C46 C59 -18.9(6) . . . . ?
C59 N23 C88 C87 -59.2(6) . . . . ?
C59 N23 C88 C89 122.7(5) . . . . ?
C59 N23 C102 C97 -52.6(6) . . . . ?
C59 N23 C102 C101 124.0(4) . . . . ?
O4 S2 C83 F2 57.3(6) . . . . ?
O4 S2 C83 F3 -59.5(6) . . . . ?
O4 S2 C83 F6 179.8(7) . . . . ?
C60 N10 N13 N16 -165.3(4) . . . . ?
C60 N10 C25 C13 164.2(5) . . . . ?
C60 C61 C62 C63 0.6(12) . . . . ?
C61 C60 C65 C64 0.6(12) . . . . ?
C61 C60 C65 C82 179.9(8) . . . . ?
C61 C62 C63 C64 -1.2(12) . . . . ?
C61 C62 C63 C93 -179.6(8) . . . . ?
C62 C63 C64 C65 1.6(11) . . . . ?
C63 C64 C65 C60 -1.2(11) . . . . ?
C63 C64 C65 C82 179.4(7) . . . . ?
C65 C60 C61 C62 -0.3(13) . . . . ?
C65 C60 C61 C79 -177.8(9) . . . . ?
C66 C44 C47 N14 1.2(5) . . . . ?
C66 C44 C47 N22 179.9(3) . . . . ?
C66 C44 C70 C56 -176.3(4) . . . . ?
C67 C41 C42 C53 -176.7(3) . . . . ?
C67 C41 C42 C72 1.6(5) . . . . ?
C67 C77 C81 C72 0.5(10) . . . . ?
C67 C77 C81 C95 178.7(6) . . . . ?
C70 C44 C47 N14 -176.7(3) . . . . ?
C70 C44 C47 N22 2.1(5) . . . . ?
C70 C44 C66 C57 176.5(4) . . . . ?
C71 C54 C68 C51 -179.9(4) . . . . ?
O5 S2 C83 F2 175.1(5) . . . . ?
O5 S2 C83 F3 58.4(6) . . . . ?
O5 S2 C83 F6 -62.3(8) . . . . ?
C73 C67 C77 C81 179.4(6) . . . . ?
C76 C51 C68 C54 -178.9(4) . . . . ?
C79 C61 C62 C63 178.1(9) . . . . ?
O6 S2 C83 F2 -62.6(6) . . . . ?
O6 S2 C83 F3 -179.4(5) . . . . ?
O6 S2 C83 F6 59.9(8) . . . . ?
C85 C87 C88 N23 -0.9(7) . . . . ?
C85 C87 C88 C89 177.4(7) . . . . ?
C85 C87 C92 C91 -177.5(7) . . . . ?
C86 C89 C90 C91 -179.1(6) . . . . ?
C87 C88 C89 C86 179.1(6) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 N23 C59 C46 -177.8(5) . . . . ?
C88 C87 C92 C91 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C89 C90 C91 C94 178.4(6) . . . . ?
C90 C91 C92 C87 0.0 . . . . ?
C92 C87 C88 N23 -178.3(5) . . . . ?
C92 C87 C88 C89 0.0 . . . . ?
C93 C63 C64 C65 180.0(7) . . . . ?
C94 C91 C92 C87 -178.3(6) . . . . ?
C96 C99 C100 C101 174.3(7) . . . . ?
C97 C98 C99 C96 -174.3(7) . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C98 C97 C102 N23 176.4(6) . . . . ?
C98 C97 C102 C101 0.0 . . . . ?
C98 C99 C100 C101 0.0 . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C99 C100 C101 C103 -179.6(8) . . . . ?
C100 C101 C102 N23 -176.9(5) . . . . ?
C100 C101 C102 C97 0.0 . . . . ?
C102 N23 C59 C46 162.0(4) . . . . ?
C102 C97 C98 C99 0.0 . . . . ?
C103 C101 C102 N23 2.7(8) . . . . ?
C103 C101 C102 C97 179.6(8) . . . . ?
C104 C97 C98 C99 -179.3(8) . . . . ?
C104 C97 C102 N23 -4.3(8) . . . . ?
C104 C97 C102 C101 179.3(8) . . . . ?
C105 C108 C110 C111 175.9(9) . . . . ?
C106 C107 C108 C105 -174.4(7) . . . . ?
C106 C107 C108 C110 3.5(12) . . . . ?
C107 C106 C113 N10 -177.8(7) . . . . ?
C107 C106 C113 C111 0.3(12) . . . . ?
C107 C108 C110 C111 -1.8(14) . . . . ?
C108 C110 C111 C109 -179.9(9) . . . . ?
C108 C110 C111 C113 -0.6(13) . . . . ?
C109 C111 C113 N10 -1.1(11) . . . . ?
C109 C111 C113 C106 -179.3(8) . . . . ?
C110 C111 C113 N10 179.7(7) . . . . ?
C110 C111 C113 C106 1.4(12) . . . . ?
C112 C106 C107 C108 175.8(7) . . . . ?
C112 C106 C113 N10 3.7(12) . . . . ?
C112 C106 C113 C111 -178.2(8) . . . . ?
C113 N10 N13 N16 170.4(5) . . . . ?
C113 N10 C25 C13 -168.9(6) . . . . ?
C113 C106 C107 C108 -2.7(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 827.5 273.1 ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_prios02_tilley
_database_code_depnum_ccdc_archive 'CCDC 2349136'
loop_
_audit_author_name
_audit_author_address
'Matthew See'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_audit_creation_date             2024-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C90 H84 Cl2 Fe Mn N24, 2(C F3 O3 S), 1.754(C2 H3 N), 3[[C2H3N]]'
_chemical_formula_sum            'C101.51 H98.26 Cl2 F6 Fe Mn N28.75 O6 S2'
_chemical_formula_weight         2176.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   14.1048(2)
_cell_length_b                   19.0576(3)
_cell_length_c                   22.1206(3)
_cell_angle_alpha                78.5920(10)
_cell_angle_beta                 75.1680(10)
_cell_angle_gamma                71.179(2)
_cell_volume                     5397.34(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    72773
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      78.8400
_cell_measurement_theta_min      3.4200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2255
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.159
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            230246
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_min         3.426
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  75.00   0.50    1.00    --    0.00  28.00   3.00  158
  2  ω     82.00 108.00   0.50    1.00    --   48.00  71.00 -10.15   52
  3  ω    101.00 149.00   0.50    6.00    --  106.00  28.00   3.00   96
  4  ω     91.00 118.00   0.50    1.00    --   48.00  71.00 119.40   54
  5  ω     79.00 106.00   0.50    6.00    --   60.00  72.00 162.89   54
  6  ω     38.00  67.00   0.50    6.00    --   56.00  71.00 153.53   58
  7  ω     42.00  74.00   0.50    6.00    --   60.00  70.00 128.37   64
  8  ω     46.00  72.00   0.50    6.00    --   64.00  71.00  95.63   52
  9  ω     47.00  72.00   0.50    6.00    --   64.00  69.00  32.81   50
 10  ω     43.00  69.00   0.50    6.00    --   60.00  70.00   7.63   52
 11  ω     38.00  64.00   0.50    6.00    --   56.00  72.00  65.16   52
 12  ω     30.00  57.00   0.50    1.00    --   48.00  71.00 119.40   54
 13  ω     46.00  72.00   0.50    6.00    --   64.00  71.00 133.22   52
 14  ω     42.00  68.00   0.50    6.00    --   60.00  72.00 162.89   52
 15  ω     15.00  40.00   0.50    1.00    --   36.00  78.00 175.56   50
 16  ω      7.00  32.00   0.50    1.00    --   32.00  86.00 130.14   50
 17  ω     16.00  41.00   0.50    1.00    --   36.00  75.00 109.39   50
 18  ω     16.00  42.00   0.50    1.00    --   36.00  78.00  26.51   52
 19  ω     31.00  57.00   0.50    1.00    --   48.00  71.00 -10.15   52
 20  ω     30.00  57.00   0.50    1.00    --   48.00  71.00 -67.80   54
 21  ω     30.00  76.00   0.50    1.00    --   48.00  71.00-126.88   92
 22  ω    101.00 131.00   0.50    6.00    --   64.00  71.00-130.76   60
 23  ω     42.00  67.00   0.50    6.00    --   60.00  70.00-150.05   50
 24  ω     46.00  73.00   0.50    6.00    --   64.00  71.00-130.76   54
 25  ω     34.00  61.00   0.50    1.00    --   52.00  71.00-155.15   54
 26  ω      7.00  32.00   0.50    1.00    --   32.00  86.00 -34.41   50
 27  ω     16.00  41.00   0.50    1.00    --   36.00  77.00 -37.08   50
 28  ω    -19.00   6.00   0.50    1.00    --   12.00  98.00  25.93   50
 29  ω    -75.00   6.00   0.50    1.00    --    0.00 -28.00-158.00  162
 30  ω    -26.00  57.00   0.50    1.00    --   44.00 -57.00 -50.04  166
 31  ω     47.00 109.00   0.50    6.00    --  106.00-111.00  60.00  124
 32  ω     78.00 109.00   0.50    6.00    --  106.00-111.00  90.00   62
 33  ω     52.00 109.00   0.50    6.00    --  106.00-111.00   0.00  114
 34  ω     81.00 109.00   0.50    6.00    --  106.00-111.00 -60.00   56
 35  ω     80.00 106.00   0.50    6.00    --  106.00 -94.00-120.00   52
 36  ω     80.00 109.00   0.50    6.00    --  106.00-111.00-120.00   58
 37  ω     73.00 109.00   0.50    6.00    --  106.00-111.00-150.00   72
 38  ω     46.00  78.00   0.50    6.00    --  106.00-111.00 -60.00   64
 39  ω     36.00  76.00   0.50    6.00    --  106.00 -77.00 -60.00   80
 40  ω     45.00 100.00   0.50    6.00    --  106.00 -94.00   0.00  110
 41  ω     31.00  75.00   0.50    6.00    --  106.00-111.00  90.00   88
 42  ω     31.00 103.00   0.50    6.00    --  106.00 -94.00 150.00  144
 43  ω     37.00 102.00   0.50    6.00    --  106.00 -77.00 150.00  130
 44  ω     39.00  76.00   0.50    6.00    --  106.00 -94.00  90.00   74
 45  ω     33.00 105.00   0.50    6.00    --  106.00 -94.00 120.00  144
 46  ω     35.00  85.00   0.50    6.00    --  106.00 -77.00   0.00  100
 47  ω     36.00  67.00   0.50    6.00    --  106.00 -61.00 -60.00   62
 48  ω     32.00  74.00   0.50    6.00    --  106.00-111.00-120.00   84
 49  ω     30.00  67.00   0.50    6.00    --  106.00-111.00-150.00   74
 50  ω     35.00 102.00   0.50    6.00    --  106.00 -77.00-120.00  134
 51  ω     34.00  76.00   0.50    6.00    --  106.00 -94.00-120.00   84
 52  ω     36.00  67.00   0.50    6.00    --  106.00 -61.00  60.00   62
 53  ω    -29.00  55.00   0.50    1.00    --   44.00 -53.00 132.21  168
 54  ω    -64.00 -39.00   0.50    6.00    --  -56.00 -69.00  -8.66   50
 55  ω    -64.00 -38.00   0.50    6.00    --  -56.00 -72.00 -82.04   52
 56  ω    -76.00 -50.00   0.50    6.00    --  -68.00 -71.00-152.82   52
 57  ω    -77.00 -51.00   0.50    6.00    --  -68.00 -70.00-124.96   52
 58  ω    -78.00 -52.00   0.50    6.00    --  -68.00 -67.00 -72.31   52
 59  ω    -81.00 -55.00   0.50    6.00    --  -72.00 -68.00-112.34   52
 60  ω    -75.00 -50.00   0.50    6.00    --  -68.00 -71.00-138.64   50
 61  ω    -80.00 -54.00   0.50    6.00    --  -72.00 -70.00 -87.66   52
 62  ω    -81.00 -55.00   0.50    6.00    --  -72.00 -68.00-100.53   52
 63  ω    -94.00 -59.00   0.50    6.00    --  -76.00 -68.00 -37.97   70
 64  ω    -90.00 -59.00   0.50    6.00    --  -76.00 -69.00  21.03   62
 65  ω    -80.00 -55.00   0.50    6.00    --  -72.00 -68.00  66.83   50
 66  ω    -86.00 -60.00   0.50    6.00    --  -76.00 -66.00 136.84   52
 67  ω    -86.00 -60.00   0.50    6.00    --  -76.00 -67.00 157.72   52
 68  ω    -85.00 -59.00   0.50    6.00    --  -76.00 -69.00 176.68   52
 69  ω    -97.00 -71.00   0.50    6.00    --  -88.00 -68.00 170.66   52
 70  ω   -102.00 -76.00   0.50    6.00    --  -92.00 -66.00 141.56   52
 71  ω   -104.00 -78.00   0.50    6.00    --  -96.00 -70.00 116.99   52
 72  ω    -99.00 -70.00   0.50    6.00    --  -88.00 -70.00  76.75   58
 73  ω    -89.00 -58.00   0.50    6.00    --  -76.00 -70.00  42.11   62
 74  ω    -84.00 -58.00   0.50    6.00    --  -76.00 -70.00 -21.80   52
 75  ω    -89.00 -63.00   0.50    6.00    --  -80.00 -68.00  12.63   52
 76  ω    -88.00 -62.00   0.50    6.00    --  -80.00 -70.00   3.28   52
 77  ω   -102.00 -66.00   0.50    6.00    --  -84.00 -70.00 -36.17   72
 78  ω    -97.00 -71.00   0.50    6.00    --  -88.00 -69.00 -52.96   52
 79  ω    -97.00 -71.00   0.50    6.00    --  -88.00 -68.00-107.38   52
 80  ω    -87.00 -61.00   0.50    6.00    --  -76.00 -67.00-161.76   52
 81  ω    -98.00 -72.00   0.50    6.00    --  -88.00 -66.00-135.30   52
 82  ω    -98.00 -72.00   0.50    6.00    --  -88.00 -66.00 -94.69   52
 83  ω    -96.00 -70.00   0.50    6.00    --  -88.00 -70.00 -71.60   52
 84  ω   -100.00 -74.00   0.50    6.00    --  -92.00 -70.00 -39.73   52
 85  ω   -101.00 -75.00   0.50    6.00    --  -92.00 -69.00   8.23   52
 86  ω   -106.00 -79.00   0.50    6.00    --  -96.00 -70.00  -0.12   54
 87  ω   -108.00 -82.00   0.50    6.00    -- -100.00 -70.00  24.88   52
 88  ω   -112.00 -81.00   0.50    6.00    -- -100.00 -75.00  70.97   62
 89  ω   -110.00 -84.00   0.50    6.00    -- -100.00 -66.00 121.28   52
 90  ω   -115.00 -72.00   0.50    6.00    --  -88.00 -67.00  88.25   86
 91  ω   -116.00 -60.00   0.50    6.00    --  -76.00 -67.00  96.54  112
 92  ω   -106.00 -81.00   0.50    6.00    -- -100.00 -73.00 165.68   50
 93  ω   -105.00 -80.00   0.50    6.00    -- -100.00 -77.00 120.00   50
 94  ω   -118.00 -60.00   0.50    6.00    --  -76.00 -67.00 117.47  116
 95  ω   -117.00 -80.00   0.50    6.00    -- -100.00 -76.00  15.83   74
 96  ω   -112.00 -86.00   0.50    6.00    -- -100.00 -71.00 -30.99   52
 97  ω   -107.00 -81.00   0.50    6.00    -- -100.00 -74.00 -80.73   52
 98  ω   -109.00 -80.00   0.50    6.00    -- -100.00 -75.00 -98.73   58
 99  ω   -111.00 -85.00   0.50    6.00    -- -100.00 -63.00-150.17   52
100  ω    -97.00 -71.00   0.50    6.00    --  -88.00 -69.00-168.05   52
101  ω   -105.00 -80.00   0.50    6.00    -- -100.00 -77.00-150.00   50
102  ω   -113.00 -80.00   0.50    6.00    -- -100.00 -76.00-157.44   66
103  ω   -122.00 -83.00   0.50    6.00    -- -100.00 -68.00-151.79   78
104  ω   -147.00-121.00   0.50    6.00    -- -100.00 -28.00-158.00   52
105  ω   -159.00-130.00   0.50    6.00    --  -88.00 -70.00 -71.60   58
106  ω   -160.00-132.00   0.50    6.00    -- -100.00 -76.00 -11.87   56
107  ω   -122.00 -80.00   0.50    6.00    -- -100.00 -76.00  -2.71   84
108  ω   -118.00 -80.00   0.50    6.00    -- -100.00 -76.00 -11.87   76
109  ω   -130.00 -80.00   0.50    6.00    -- -100.00 -76.00  61.69  100
110  ω   -116.00 -80.00   0.50    6.00    -- -100.00 -77.00  90.00   72
111  ω   -141.00-114.00   0.50    6.00    --  -72.00 -68.00  66.83   54
112  ω   -153.00-127.00   0.50    6.00    -- -100.00 -77.00  90.00   52
113  ω   -150.00-124.00   0.50    6.00    -- -100.00 -66.00 121.28   52
114  ω   -144.00-118.00   0.50    6.00    -- -100.00 -73.00 165.68   52
115  ω   -148.00 -80.00   0.50    6.00    -- -100.00 -75.00 104.26  136
116  ω   -150.00 -80.00   0.50    6.00    -- -100.00 -77.00 -33.93  140
117  ω   -150.00-116.00   0.50    6.00    -- -100.00 -75.00 -98.73   68
118  ω   -150.00 -81.00   0.50    6.00    -- -100.00 -73.00 -67.90  138
119  ω   -164.00-119.00   0.50    6.00    -- -100.00 -77.00-150.00   90
120  ω   -162.00 -81.00   0.50    6.00    -- -100.00 -77.00-180.00  162
121  ω   -163.00-127.00   0.50    6.00    -- -100.00 -71.00 -30.99   72
122  ω   -158.00-125.00   0.50    6.00    -- -100.00 -76.00  15.83   66
123  ω   -165.00 -85.00   0.50    6.00    -- -100.00 -64.00  31.49  160
124  ω   -153.00 -82.00   0.50    6.00    -- -100.00 -74.00 -55.49  142
125  ω   -152.00-120.00   0.50    6.00    -- -100.00 -76.00-157.44   64
126  ω   -160.00 -80.00   0.50    6.00    -- -100.00 -77.00-171.58  160
127  ω    -54.00 -29.00   0.50    6.00    -- -100.00  45.00-180.00   50
128  ω    -60.00 -33.00   0.50    6.00    -- -100.00  61.00-180.00   54
129  ω    -72.00 -32.00   0.50    6.00    -- -100.00  61.00 -90.00   80
130  ω   -149.00 -52.00   0.50    6.00    -- -100.00 179.00   0.00  194
131  ω   -171.00 -81.00   0.50    6.00    -- -100.00 -74.00-119.61  180
132  ω   -162.00-136.00   0.50    6.00    -- -100.00 -70.00  24.88   52
133  ω   -159.00-122.00   0.50    6.00    -- -100.00 -75.00  70.97   74
134  ω   -171.00 -82.00   0.50    6.00    -- -100.00 -70.00 146.49  178
135  ω   -171.00-140.00   0.50    6.00    -- -100.00 -76.00  -2.71   62
136  ω   -168.00 -85.00   0.50    6.00    -- -100.00 -64.00  39.01  166
137  ω   -168.00-142.00   0.50    6.00    -- -100.00 -74.00 -80.73   52
138  ω   -170.00 -82.00   0.50    6.00    -- -100.00 -72.00 -93.67  176
139  ω   -167.00 -80.00   0.50    6.00    -- -100.00 -76.00  80.91  174
140  ω   -168.00 -81.00   0.50    6.00    -- -100.00 -73.00 141.00  174
141  ω   -170.00 -84.00   0.50    6.00    -- -100.00 -67.00 110.52  172
142  ω   -168.00 -80.00   0.50    6.00    -- -100.00 -76.00-127.39  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17240
_reflns_number_total             22022
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.00172(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1399
_refine_ls_number_reflns         22022
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.062
_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)+(0.1210P)²+2.4329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2016
_refine_special_details          
;The solid-state molecular structure of 6 exhibits disorder of two mesityl 
groups in the asymmetric unit; the relative occupancies of these sites were 
refined with free variables. Various restraints and constraints (RIGU) were 
used to model the disordered molecular fragments and to maintain physically 
reasonable anisotropic displacement parameters and geometries. Two molecules 
of acetonitrile were modeled in the asymmetric unit. A solvent mask is applied 
that accounts for unresolved electron density. All non-hydrogen atoms were 
refined anisotropically and the H atoms were treated as riding models. 

The metal sites in the structural model of 6 were refined as split sites 
occupied by Fe and Mn atoms in a fixed 0.5:0.5 ratio. An attempt was made to 
model each disordered Fe/Mn pair with free variables (so that the total site 
occupancy summed to one), with a SUMP constraint so that the total iron content 
per asymmetric unit is one. This resulted in occupancy values close to 0.5:0.5 
at each disordered metal site; additionally, the refinement shift could not be 
converged owing to a fluctuation in one of the free variables for an iron atom. 
The metal site occupancies were therefore fixed to values of 0.5. As the 
metal-ligand bond distances at each metal site are within error, the metal atom 
identities cannot be readily distinguished by inspection of the metrical 
parameters; this is unsurprising in view of the fact that the ligand spheres 
are identical at each metal center, providing no site differentiation. Taken 
together, these observations point to the disordered model as the best 
description of the structure. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Fe1, Mn1A}
{Mn1, Fe1A}
3. Uiso/Uaniso restraints and constraints
Uanis(Fe1) = Uanis(Mn1A)
Uanis(Mn1) = Uanis(Fe1A)
Uanis(C91) = Uanis(C113)
4. Rigid body (RIGU) restrains
 C96, C104, C97, C98, C102, C99, C103, C100, C101
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C96)=Sof(H96a)=Sof(H96b)=Sof(H96c)=Sof(C97)=Sof(C98)=Sof(C99)=Sof(H99)=
 Sof(C100)=Sof(C101)=Sof(H101)=Sof(C102)=Sof(C103)=Sof(H10a)=Sof(H10b)=
 Sof(H10c)=Sof(C104)=Sof(H10d)=Sof(H10e)=Sof(H10f)=1-FVAR(1)
 Sof(C69)=Sof(C70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(C73)=Sof(H73)=Sof(C74)=
 Sof(C82)=Sof(H82a)=Sof(H82b)=Sof(H82c)=Sof(C86)=Sof(H86a)=Sof(H86b)=Sof(H86c)=
 Sof(C92)=Sof(H92a)=Sof(H92b)=Sof(H92c)=FVAR(1)
 Sof(C105)=Sof(H10g)=Sof(H10h)=Sof(H10i)=Sof(C106)=Sof(H10j)=Sof(H10k)=
 Sof(H10l)=Sof(C107)=Sof(C108)=Sof(H108)=Sof(C109)=Sof(C110)=Sof(H110)=
 Sof(C111)=Sof(C112)=Sof(C113)=Sof(H11a)=Sof(H11b)=Sof(H11c)=1-FVAR(2)
 Sof(C76)=Sof(C77)=Sof(C78)=Sof(H78)=Sof(C79)=Sof(C80)=Sof(H80)=Sof(C81)=
 Sof(C90)=Sof(H90a)=Sof(H90b)=Sof(H90c)=Sof(C91)=Sof(H91a)=Sof(H91b)=Sof(H91c)=
 Sof(C93)=Sof(H93a)=Sof(H93b)=Sof(H93c)=FVAR(2)
 Sof(C75)=Sof(H75a)=Sof(H75b)=Sof(H75c)=Sof(N24)=Sof(C84)=FVAR(3)
 Fixed Sof: Fe1(0.5) Mn1(0.5) Mn1A(0.5) Fe1A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C15(H15), C19(H19), C21(H21), C23(H23), C25(H25), C26(H26),
 C28(H28), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38),
  C40(H40), C41(H41), C45(H45), C46(H46), C60(H60), C61(H61), C62(H62),
 C66(H66), C67(H67), C68(H68), C71(H71), C73(H73), C78(H78), C80(H80), C83(H83),
  C99(H99), C101(H101), C108(H108), C110(H110)
6.b Fitted hexagon refined as free rotating group:
 C69(C70,C71,C72,C73,C74), C76(C77,C78,C79,C80,C81), C97(C98,C99,C100,C101,
 C102), C107(C108,C109,C110,C111,C112)
6.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C44(H44a,H44b,H44c), C48(H48a,H48b,H48c), C52(H52a,H52b,
 H52c), C54(H54a,H54b,H54c), C55(H55a,H55b,H55c), C57(H57a,H57b,H57c), C1A(H1Aa,
 H1Ab,H1Ac), C58(H58a,H58b,H58c), C64(H64a,H64b,H64c), C75(H75a,H75b,H75c),
 C82(H82a,H82b,H82c), C86(H86a,H86b,H86c), C87(H87a,H87b,H87c), C89(H89a,H89b,
 H89c), C90(H90a,H90b,H90c), C91(H91a,H91b,H91c), C92(H92a,H92b,H92c), C93(H93a,
 H93b,H93c), C95(H95a,H95b,H95c), C96(H96a,H96b,H96c), C103(H10a,H10b,H10c),
 C104(H10d,H10e,H10f), C105(H10g,H10h,H10i), C106(H10j,H10k,H10l), C113(H11a,
 H11b,H11c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.54660(3) 0.60173(3) 0.24792(2) 0.04068(13) Uani 0.5 1 d . . P A 1
Mn1 Mn 0.56790(3) 0.75531(3) 0.27926(2) 0.04806(14) Uani 0.5 1 d . . P A 1
Cl1 Cl 0.64701(5) 0.62246(4) 0.31333(3) 0.04821(17) Uani 1 1 d . . . . .
Cl2 Cl 0.56917(5) 0.71522(4) 0.18071(3) 0.05009(18) Uani 1 1 d . . . . .
S1 S 0.71675(8) 0.20193(6) 0.37750(5) 0.0703(3) Uani 1 1 d . . . . .
N1 N 0.40680(18) 0.51874(14) 0.36786(11) 0.0447(5) Uani 1 1 d . . . . .
N2 N 0.48625(17) 0.51588(14) 0.32073(10) 0.0435(5) Uani 1 1 d . . . . .
N3 N 0.64866(17) 0.48914(15) 0.22723(11) 0.0450(5) Uani 1 1 d . . . . .
N4 N 0.37965(16) 0.67319(14) 0.28337(10) 0.0420(5) Uani 1 1 d . . . . .
N5 N 0.41822(16) 0.73954(14) 0.34630(11) 0.0436(5) Uani 1 1 d . . . . .
N6 N 0.40252(18) 0.44764(14) 0.38568(11) 0.0465(5) Uani 1 1 d . . . . .
N7 N 0.45267(17) 0.58213(15) 0.19233(11) 0.0458(5) Uani 1 1 d . . . . .
N8 N 0.75320(17) 0.54487(15) 0.15093(11) 0.0480(6) Uani 1 1 d . . . . .
N9 N 0.56759(19) 0.84333(15) 0.44414(12) 0.0510(6) Uani 1 1 d . . . . .
O1 O 0.7224(2) 0.15004(16) 0.43348(12) 0.0769(7) Uani 1 1 d . . . . .
N10 N 0.47351(18) 0.53949(16) 0.14812(11) 0.0511(6) Uani 1 1 d . . . . .
N11 N 0.38157(18) 0.53757(18) 0.14102(12) 0.0553(7) Uani 1 1 d . . . . .
N12 N 0.62122(19) 0.81883(16) 0.38851(13) 0.0533(6) Uani 1 1 d . . . . .
N13 N 0.56095(18) 0.79237(15) 0.36862(12) 0.0503(6) Uani 1 1 d . . . . .
N14 N 0.4590(2) 0.86521(17) 0.25094(14) 0.0600(7) Uani 1 1 d . . . . .
C1 C 0.5320(2) 0.44379(17) 0.30838(13) 0.0470(6) Uani 1 1 d . . . . .
C2 C 0.3902(2) 0.77592(17) 0.39643(14) 0.0463(6) Uani 1 1 d . . . . .
N15 N 0.8053(2) 0.7432(2) 0.24075(14) 0.0640(8) Uani 1 1 d . . . . .
N16 N 1.0541(2) 0.6090(3) 0.23604(16) 0.0758(10) Uani 1 1 d . . . . .
N17 N 0.8779(2) 0.71847(19) 0.05814(13) 0.0674(8) Uani 1 1 d . . . . .
C3 C 0.7265(2) 0.48176(18) 0.17525(13) 0.0471(6) Uani 1 1 d . . . . .
N18 N 0.9172(2) 0.6188(2) 0.01658(13) 0.0660(8) Uani 1 1 d . . . . .
N19 N 0.6583(2) 0.83661(19) 0.23937(14) 0.0645(8) Uani 1 1 d . . . . .
N1A N 0.9904(2) 0.5231(2) 0.23048(13) 0.0662(8) Uani 1 1 d . . . . .
C4 C 0.6196(2) 0.42918(18) 0.25547(14) 0.0499(7) Uani 1 1 d . . . . .
C5 C 0.3452(2) 0.40602(18) 0.49632(14) 0.0494(7) Uani 1 1 d . . . . .
C6 C 0.3464(2) 0.71563(17) 0.33168(13) 0.0439(6) Uani 1 1 d . . . . .
F1 F 0.7939(3) 0.1820(2) 0.25965(14) 0.1378(14) Uani 1 1 d . . . . .
C7 C 0.4698(2) 0.80009(17) 0.41017(14) 0.0473(6) Uani 1 1 d . . . . .
C8 C 0.3496(2) 0.60664(19) 0.21401(13) 0.0485(7) Uani 1 1 d . . . . .
C9 C 0.6092(2) 0.87999(18) 0.47796(15) 0.0504(7) Uani 1 1 d . . . . .
C10 C 0.3105(2) 0.65259(18) 0.26535(13) 0.0459(6) Uani 1 1 d . . . . .
C11 C 0.2902(2) 0.7929(2) 0.43383(15) 0.0544(7) Uani 1 1 d . . . . .
H11 H 0.274295 0.817654 0.470013 0.065 Uiso 1 1 calc R U . . .
N20 N 1.0778(2) 0.5370(3) 0.23304(15) 0.0762(10) Uani 1 1 d . . . . .
C12 C 0.3226(2) 0.43122(18) 0.43661(13) 0.0475(6) Uani 1 1 d . . . . .
O2 O 0.6188(3) 0.2263(2) 0.36100(18) 0.1041(11) Uani 1 1 d . . . . .
N21 N 0.9312(2) 0.6851(2) 0.00657(14) 0.0694(8) Uani 1 1 d . . . . .
C13 C 0.7729(2) 0.4127(2) 0.15034(15) 0.0566(8) Uani 1 1 d . . . . .
C14 C 0.8258(2) 0.5420(2) 0.09907(14) 0.0526(7) Uani 1 1 d . . . . .
C15 C 0.4734(2) 0.83267(18) 0.45933(15) 0.0499(7) Uani 1 1 d . . . . .
H15 H 0.421539 0.844970 0.495785 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8544(2) 0.6107(2) 0.07425(14) 0.0540(7) Uani 1 1 d . . . . .
N22 N 0.3651(3) 0.88541(19) 0.24031(16) 0.0697(8) Uani 1 1 d . . . . .
C17 C 0.2434(2) 0.73342(19) 0.36507(15) 0.0510(7) Uani 1 1 d . . . . .
C18 C 0.4508(3) 0.3953(2) 0.50744(16) 0.0588(8) Uani 1 1 d . . . . .
H18A H 0.499044 0.351527 0.488563 0.088 Uiso 1 1 calc R U . . .
H18B H 0.448493 0.387794 0.552866 0.088 Uiso 1 1 calc R U . . .
H18C H 0.473217 0.439775 0.488102 0.088 Uiso 1 1 calc R U . . .
C19 C 0.3037(2) 0.5779(2) 0.18122(15) 0.0556(8) Uani 1 1 d . . . . .
H19 H 0.232547 0.584832 0.185799 0.067 Uiso 1 1 calc R U . . .
C20 C 0.6348(3) 0.8437(2) 0.53501(17) 0.0574(8) Uani 1 1 d . . . . .
N23 N 0.3478(3) 0.9577(2) 0.2141(2) 0.0832(10) Uani 1 1 d . . . . .
C21 C 0.8291(3) 0.6743(2) 0.10050(15) 0.0590(8) Uani 1 1 d . . . . .
H21 H 0.786101 0.685258 0.140261 0.071 Uiso 1 1 calc R U . . .
C22 C 0.3787(2) 0.4889(2) 0.09924(15) 0.0581(9) Uani 1 1 d . . . . .
C23 C 0.4789(2) 0.39938(19) 0.35020(14) 0.0515(7) Uani 1 1 d . . . . .
H23 H 0.492467 0.346734 0.353549 0.062 Uiso 1 1 calc R U . . .
C24 C 0.3654(2) 0.5186(2) 0.03861(16) 0.0590(9) Uani 1 1 d . . . . .
C25 C 0.3650(2) 0.4688(3) -0.00021(16) 0.0640(10) Uani 1 1 d . . . . .
H25 H 0.355906 0.487217 -0.042119 0.077 Uiso 1 1 calc R U . . .
C26 C 0.2054(2) 0.6708(2) 0.29451(15) 0.0560(8) Uani 1 1 d . . . . .
H26 H 0.158465 0.656213 0.279208 0.067 Uiso 1 1 calc R U . . .
F2 F 0.7713(4) 0.0849(2) 0.31960(17) 0.1488(16) Uani 1 1 d . . . . .
C27 C 0.2271(2) 0.4404(2) 0.42395(14) 0.0549(7) Uani 1 1 d . . . . .
C28 C 0.2675(3) 0.3901(2) 0.54430(14) 0.0557(8) Uani 1 1 d . . . . .
H28 H 0.280739 0.372571 0.585474 0.067 Uiso 1 1 calc R U . . .
C29 C 0.3775(2) 0.3942(3) 0.02060(17) 0.0656(10) Uani 1 1 d . . . . .
C30 C 0.6619(2) 0.9840(2) 0.48480(19) 0.0601(8) Uani 1 1 d . . . . .
H30 H 0.673004 1.031172 0.467389 0.072 Uiso 1 1 calc R U . . .
C31 C 0.1707(3) 0.3988(2) 0.53446(15) 0.0596(8) Uani 1 1 d . . . . .
C32 C 0.2170(2) 0.7731(2) 0.41699(16) 0.0588(8) Uani 1 1 d . . . . .
H32 H 0.148397 0.786026 0.440230 0.071 Uiso 1 1 calc R U . . .
C33 C 0.1733(2) 0.7095(2) 0.34461(16) 0.0597(8) Uani 1 1 d . . . . .
H33 H 0.103616 0.720474 0.366036 0.072 Uiso 1 1 calc R U . . .
C34 C 0.6211(2) 0.94993(18) 0.45161(16) 0.0538(7) Uani 1 1 d . . . . .
C35 C 0.1519(3) 0.4236(2) 0.47428(15) 0.0613(9) Uani 1 1 d . . . . .
H35 H 0.086030 0.429321 0.467130 0.074 Uiso 1 1 calc R U . . .
C36 C 0.6650(3) 0.3578(2) 0.23522(16) 0.0612(8) Uani 1 1 d . . . . .
H36 H 0.643525 0.315926 0.258029 0.073 Uiso 1 1 calc R U . . .
F3 F 0.8957(3) 0.1215(3) 0.32613(19) 0.1595(18) Uani 1 1 d . . . . .
C37 C 0.3896(3) 0.3675(3) 0.08211(18) 0.0685(10) Uani 1 1 d . . . . .
H37 H 0.397563 0.315975 0.096725 0.082 Uiso 1 1 calc R U . . .
C38 C 0.8498(3) 0.4125(2) 0.09486(16) 0.0647(9) Uani 1 1 d . . . . .
H38 H 0.884021 0.367891 0.075917 0.078 Uiso 1 1 calc R U . . .
C39 C 0.9541(3) 0.6394(3) 0.23651(16) 0.0665(10) Uani 1 1 d . . . . .
C40 C 0.8739(2) 0.4767(2) 0.06921(15) 0.0617(9) Uani 1 1 d . . . . .
H40 H 0.923343 0.477858 0.030986 0.074 Uiso 1 1 calc R U . . .
C41 C 0.7406(3) 0.3505(2) 0.18203(17) 0.0667(9) Uani 1 1 d . . . . .
H41 H 0.771104 0.303390 0.166630 0.080 Uiso 1 1 calc R U . . .
O3 O 0.7594(3) 0.2613(2) 0.3702(2) 0.1163(13) Uani 1 1 d . . . . .
C42 C 0.3902(3) 0.4144(3) 0.12293(16) 0.0659(10) Uani 1 1 d . . . . .
C43 C 0.6865(3) 0.9513(2) 0.5421(2) 0.0637(9) Uani 1 1 d . . . . .
C44 C 0.2049(3) 0.4678(3) 0.35882(17) 0.0793(12) Uani 1 1 d . . . . .
H44A H 0.201661 0.520870 0.348281 0.119 Uiso 1 1 calc R U . . .
H44B H 0.139233 0.461372 0.357722 0.119 Uiso 1 1 calc R U . . .
H44C H 0.259452 0.439090 0.328138 0.119 Uiso 1 1 calc R U . . .
C45 C 0.9128(2) 0.5849(2) 0.23260(15) 0.0619(9) Uani 1 1 d . . . . .
H45 H 0.843807 0.590331 0.231617 0.074 Uiso 1 1 calc R U . . .
C46 C 0.6727(3) 0.8813(2) 0.56735(19) 0.0653(9) Uani 1 1 d . . . . .
H46 H 0.689268 0.858797 0.607082 0.078 Uiso 1 1 calc R U . . .
C47 C 0.5000(3) 0.9242(2) 0.23181(18) 0.0669(9) Uani 1 1 d . . . . .
C48 C 0.3531(3) 0.5997(3) 0.01433(19) 0.0723(10) Uani 1 1 d . . . . .
H48A H 0.285671 0.629680 0.034316 0.108 Uiso 1 1 calc R U . . .
H48B H 0.358971 0.607108 -0.031453 0.108 Uiso 1 1 calc R U . . .
H48C H 0.406583 0.615253 0.024269 0.108 Uiso 1 1 calc R U . . .
C49 C 0.7594(3) 0.8168(3) 0.23758(17) 0.0659(9) Uani 1 1 d . . . . .
C50 C 0.9059(3) 0.7198(3) 0.23722(17) 0.0699(10) Uani 1 1 d . . . . .
C51 C 0.6075(3) 0.9097(2) 0.23196(18) 0.0693(9) Uani 1 1 d . . . . .
C52 C 1.1078(3) 0.4687(3) 0.1138(2) 0.0772(11) Uani 1 1 d . . . . .
H52A H 1.062454 0.519795 0.108797 0.116 Uiso 1 1 calc R U . . .
H52B H 1.125663 0.447342 0.074212 0.116 Uiso 1 1 calc R U . . .
H52C H 1.170343 0.469666 0.124938 0.116 Uiso 1 1 calc R U . . .
C53 C 1.0546(3) 0.4222(3) 0.1649(2) 0.0779(11) Uani 1 1 d . . . . .
C54 C 0.5922(3) 0.9881(2) 0.39002(19) 0.0690(9) Uani 1 1 d . . . . .
H54A H 0.646016 0.966759 0.355190 0.104 Uiso 1 1 calc R U . . .
H54B H 0.584218 1.041658 0.386647 0.104 Uiso 1 1 calc R U . . .
H54C H 0.527472 0.980773 0.388000 0.104 Uiso 1 1 calc R U . . .
C55 C 0.0877(3) 0.3820(3) 0.58834(18) 0.0841(13) Uani 1 1 d . . . . .
H55A H 0.112707 0.331429 0.609538 0.126 Uiso 1 1 calc R U . . .
H55B H 0.027626 0.385567 0.572132 0.126 Uiso 1 1 calc R U . . .
H55C H 0.068809 0.418184 0.618414 0.126 Uiso 1 1 calc R U . . .
C56 C 0.9948(3) 0.4488(3) 0.2208(2) 0.0755(12) Uani 1 1 d . . . . .
C57 C 0.7283(4) 0.9901(3) 0.5784(3) 0.0870(13) Uani 1 1 d . . . . .
H57A H 0.673078 1.013888 0.611573 0.131 Uiso 1 1 calc R U . . .
H57B H 0.756075 1.028269 0.549612 0.131 Uiso 1 1 calc R U . . .
H57C H 0.782653 0.953373 0.597530 0.131 Uiso 1 1 calc R U . . .
C1A C 0.6249(3) 0.7665(2) 0.5624(2) 0.0716(10) Uani 1 1 d . . . . .
H1AA H 0.552304 0.768594 0.575226 0.107 Uiso 1 1 calc R U . . .
H1AB H 0.656909 0.748704 0.599174 0.107 Uiso 1 1 calc R U . . .
H1AC H 0.659112 0.732246 0.530557 0.107 Uiso 1 1 calc R U . . .
C58 C 0.3785(3) 0.3421(3) -0.0224(2) 0.0838(13) Uani 1 1 d . . . . .
H58A H 0.317193 0.324784 -0.007669 0.126 Uiso 1 1 calc R U . . .
H58B H 0.439712 0.299092 -0.022443 0.126 Uiso 1 1 calc R U . . .
H58C H 0.379278 0.368378 -0.065298 0.126 Uiso 1 1 calc R U . . .
C59 C 0.8131(4) 0.8711(3) 0.2305(2) 0.0842(13) Uani 1 1 d . . . . .
C60 C 0.6554(4) 0.9661(3) 0.2235(2) 0.0810(12) Uani 1 1 d . . . . .
H60 H 0.617336 1.017167 0.217355 0.097 Uiso 1 1 calc R U . . .
C61 C 0.4287(4) 0.9837(3) 0.2083(2) 0.0859(12) Uani 1 1 d . . . . .
H61 H 0.434551 1.032378 0.191632 0.103 Uiso 1 1 calc R U . . .
C62 C 0.9644(3) 0.7698(3) 0.2313(2) 0.0883(14) Uani 1 1 d . . . . .
H62 H 1.036017 0.750893 0.229517 0.106 Uiso 1 1 calc R U . . .
C63 C 0.7954(5) 0.1456(3) 0.3181(2) 0.1060(18) Uani 1 1 d . . . . .
C64 C 0.4038(4) 0.3843(3) 0.18964(19) 0.0912(14) Uani 1 1 d . . . . .
H64A H 0.412645 0.330356 0.196679 0.137 Uiso 1 1 calc R U . . .
H64B H 0.343087 0.409112 0.219290 0.137 Uiso 1 1 calc R U . . .
H64C H 0.464334 0.393930 0.196232 0.137 Uiso 1 1 calc R U . . .
C65 C 0.9410(4) 0.4070(4) 0.2672(3) 0.1051(19) Uani 1 1 d . . . . .
C66 C 0.9190(4) 0.8436(4) 0.2283(3) 0.0964(16) Uani 1 1 d . . . . .
H66 H 0.958078 0.877040 0.224755 0.116 Uiso 1 1 calc R U . . .
C67 C 0.7563(4) 0.9468(3) 0.2241(2) 0.0924(14) Uani 1 1 d . . . . .
H67 H 0.788807 0.984585 0.220272 0.111 Uiso 1 1 calc R U . . .
C68 C 0.9515(5) 0.3340(4) 0.2565(5) 0.143(3) Uani 1 1 d . . . . .
H68 H 0.916337 0.303533 0.287239 0.171 Uiso 1 1 calc R U . . .
C69 C 0.8960(3) 0.78512(19) 0.0671(2) 0.0624(17) Uani 0.632(7) 1 d G . P B 1
C70 C 0.9918(3) 0.7887(2) 0.0697(2) 0.0690(19) Uani 0.632(7) 1 d G . P B 1
C71 C 1.0048(3) 0.8565(3) 0.0745(2) 0.0755(19) Uani 0.632(7) 1 d G . P B 1
H71 H 1.070272 0.858965 0.076264 0.091 Uiso 0.632(7) 1 calc R U P B 1
C72 C 0.9222(4) 0.9207(2) 0.0767(2) 0.080(2) Uani 0.632(7) 1 d G . P B 1
C73 C 0.8264(3) 0.91708(19) 0.0742(2) 0.080(2) Uani 0.632(7) 1 d G . P B 1
H73 H 0.769950 0.960950 0.075694 0.096 Uiso 0.632(7) 1 calc R U P B 1
C74 C 0.8134(3) 0.8493(2) 0.0694(2) 0.0634(16) Uani 0.632(7) 1 d G . P B 1
C75 C 0.2851(4) 0.5997(3) 0.5202(3) 0.0734(16) Uani 0.754(8) 1 d . . P . .
H75A H 0.338040 0.593182 0.481523 0.110 Uiso 0.754(8) 1 calc R U P . .
H75B H 0.299698 0.554769 0.550744 0.110 Uiso 0.754(8) 1 calc R U P . .
H75C H 0.284396 0.642970 0.538104 0.110 Uiso 0.754(8) 1 calc R U P . .
C76 C 0.2681(4) 0.9941(4) 0.1816(3) 0.070(2) Uani 0.584(8) 1 d G . P C 1
C77 C 0.2819(4) 1.0178(4) 0.1171(3) 0.080(3) Uani 0.584(8) 1 d G . P C 1
C78 C 0.1982(6) 1.0597(5) 0.0907(2) 0.099(3) Uani 0.584(8) 1 d G . P C 1
H78 H 0.207667 1.075874 0.046709 0.119 Uiso 0.584(8) 1 calc R U P C 1
C79 C 0.1008(5) 1.0779(4) 0.1287(3) 0.101(4) Uani 0.584(8) 1 d G . P C 1
C80 C 0.0870(4) 1.0541(4) 0.1931(3) 0.085(2) Uani 0.584(8) 1 d G . P C 1
H80 H 0.020418 1.066577 0.219096 0.102 Uiso 0.584(8) 1 calc R U P C 1
C81 C 0.1707(5) 1.0122(4) 0.2195(2) 0.072(2) Uani 0.584(8) 1 d G . P C 1
N24 N 0.1083(4) 0.6216(4) 0.4941(3) 0.103(2) Uani 0.754(8) 1 d . . P . .
C82 C 1.0828(5) 0.7189(5) 0.0697(4) 0.080(2) Uani 0.632(7) 1 d . . P B 1
H82A H 1.058530 0.675259 0.088908 0.119 Uiso 0.632(7) 1 calc R U P B 1
H82B H 1.128797 0.724252 0.093937 0.119 Uiso 0.632(7) 1 calc R U P B 1
H82C H 1.119748 0.712370 0.026235 0.119 Uiso 0.632(7) 1 calc R U P B 1
C83 C 1.0613(4) 0.3491(3) 0.1572(4) 0.1096(18) Uani 1 1 d . . . . .
H83 H 1.101783 0.330227 0.119232 0.132 Uiso 1 1 calc R U . . .
C84 C 0.1852(4) 0.6118(3) 0.5056(3) 0.0748(16) Uani 0.754(8) 1 d . . P . .
C85 C 0.2544(7) 0.8125(4) 0.1437(5) 0.140(3) Uani 1 1 d . . . . .
C86 C 0.7081(6) 0.8470(4) 0.0663(3) 0.074(2) Uani 0.632(7) 1 d . . P B 1
H86A H 0.712301 0.828605 0.027021 0.112 Uiso 0.632(7) 1 calc R U P B 1
H86B H 0.660316 0.897376 0.067404 0.112 Uiso 0.632(7) 1 calc R U P B 1
H86C H 0.683874 0.813527 0.102323 0.112 Uiso 0.632(7) 1 calc R U P B 1
C87 C 0.8771(5) 0.4359(5) 0.3259(3) 0.144(3) Uani 1 1 d . . . . .
H87A H 0.816497 0.475678 0.316445 0.217 Uiso 1 1 calc R U . . .
H87B H 0.916571 0.455827 0.345225 0.217 Uiso 1 1 calc R U . . .
H87C H 0.855589 0.395315 0.355159 0.217 Uiso 1 1 calc R U . . .
C88 C 1.0147(6) 0.3053(4) 0.1995(5) 0.146(3) Uani 1 1 d . . . . .
C89 C 0.3478(6) 0.8069(5) 0.1040(4) 0.143(3) Uani 1 1 d . . . . .
H89A H 0.359679 0.771190 0.074544 0.215 Uiso 1 1 calc R U . . .
H89B H 0.401525 0.789460 0.128648 0.215 Uiso 1 1 calc R U . . .
H89C H 0.348974 0.855923 0.080315 0.215 Uiso 1 1 calc R U . . .
C90 C 0.1561(8) 0.9867(7) 0.2880(5) 0.094(4) Uani 0.584(8) 1 d . . P C 1
H90A H 0.168603 0.932319 0.295123 0.141 Uiso 0.584(8) 1 calc R U P C 1
H90B H 0.085861 1.010801 0.308685 0.141 Uiso 0.584(8) 1 calc R U P C 1
H90C H 0.204296 0.999907 0.305547 0.141 Uiso 0.584(8) 1 calc R U P C 1
C91 C 0.3884(9) 0.9962(8) 0.0734(5) 0.110(3) Uani 0.584(8) 1 d . . P C 1
H91A H 0.422940 1.034225 0.070439 0.165 Uiso 0.584(8) 1 calc R U P C 1
H91B H 0.380639 0.992941 0.031306 0.165 Uiso 0.584(8) 1 calc R U P C 1
H91C H 0.429282 0.947677 0.090508 0.165 Uiso 0.584(8) 1 calc R U P C 1
N25 N 0.1767(7) 0.8201(6) 0.1787(6) 0.258(6) Uani 1 1 d . . . . .
C92 C 0.9379(8) 0.9933(5) 0.0825(4) 0.105(3) Uani 0.632(7) 1 d . . P B 1
H92A H 0.909518 1.005101 0.125882 0.158 Uiso 0.632(7) 1 calc R U P B 1
H92B H 0.903092 1.033362 0.053538 0.158 Uiso 0.632(7) 1 calc R U P B 1
H92C H 1.011278 0.988842 0.071974 0.158 Uiso 0.632(7) 1 calc R U P B 1
C93 C 0.0135(10) 1.1334(7) 0.0997(5) 0.120(4) Uani 0.584(8) 1 d . . P C 1
H93A H 0.030991 1.180255 0.082591 0.179 Uiso 0.584(8) 1 calc R U P C 1
H93B H -0.049535 1.143265 0.132111 0.179 Uiso 0.584(8) 1 calc R U P C 1
H93C H 0.003274 1.112343 0.065670 0.179 Uiso 0.584(8) 1 calc R U P C 1
S2 S 0.4363(2) 0.86396(12) -0.09160(13) 0.1588(9) Uani 1 1 d . . . . .
F4 F 0.2921(4) 0.8633(3) -0.1449(3) 0.1738(18) Uani 1 1 d . . . . .
F5 F 0.3922(7) 0.7548(4) -0.1251(4) 0.228(3) Uani 1 1 d . . . . .
O4 O 0.4870(7) 0.8125(4) -0.0492(4) 0.221(4) Uani 1 1 d . . . . .
O5 O 0.3844(8) 0.9351(4) -0.0777(5) 0.277(6) Uani 1 1 d . . . . .
C94 C 0.3457(11) 0.8207(7) -0.1007(6) 0.178(4) Uani 1 1 d . . . . .
O6 O 0.4998(7) 0.8683(5) -0.1558(4) 0.215(3) Uani 1 1 d . . . . .
F6 F 0.2913(10) 0.8057(8) -0.0492(4) 0.371(8) Uani 1 1 d . . . . .
C95 C 1.0202(8) 0.2277(4) 0.1927(8) 0.239(7) Uani 1 1 d . . . . .
H95A H 0.994483 0.202447 0.233740 0.359 Uiso 1 1 calc R U . . .
H95B H 1.091431 0.200184 0.176769 0.359 Uiso 1 1 calc R U . . .
H95C H 0.978270 0.229555 0.162910 0.359 Uiso 1 1 calc R U . . .
C96 C 0.833(2) 1.0346(13) 0.0378(13) 0.172(8) Uani 0.368(7) 1 d . . P B 2
H96A H 0.853056 1.047204 0.072722 0.258 Uiso 0.368(7) 1 calc R U P B 2
H96B H 0.762300 1.063329 0.036245 0.258 Uiso 0.368(7) 1 calc R U P B 2
H96C H 0.878431 1.046767 -0.002003 0.258 Uiso 0.368(7) 1 calc R U P B 2
C97 C 0.8570(9) 0.8008(5) 0.0529(4) 0.081(3) Uani 0.368(7) 1 d G . P B 2
C98 C 0.9434(8) 0.8216(7) 0.0518(4) 0.099(3) Uani 0.368(7) 1 d G . P B 2
C99 C 0.9363(9) 0.8966(7) 0.0491(5) 0.116(4) Uani 0.368(7) 1 d G . P B 2
H99 H 0.995350 0.910815 0.048305 0.140 Uiso 0.368(7) 1 calc R U P B 2
C100 C 0.8430(10) 0.9507(6) 0.0476(5) 0.121(5) Uani 0.368(7) 1 d G . P B 2
C101 C 0.7566(9) 0.9299(5) 0.0488(5) 0.099(3) Uani 0.368(7) 1 d G . P B 2
H101 H 0.692814 0.966954 0.047830 0.118 Uiso 0.368(7) 1 calc R U P B 2
C102 C 0.7637(8) 0.8550(5) 0.0515(4) 0.082(3) Uani 0.368(7) 1 d G . P B 2
C103 C 0.6680(13) 0.8355(9) 0.0474(8) 0.090(4) Uani 0.368(7) 1 d . . P B 2
H10A H 0.685409 0.804371 0.013582 0.136 Uiso 0.368(7) 1 calc R U P B 2
H10B H 0.614428 0.881609 0.038525 0.136 Uiso 0.368(7) 1 calc R U P B 2
H10C H 0.643060 0.808124 0.087605 0.136 Uiso 0.368(7) 1 calc R U P B 2
C104 C 1.0437(17) 0.7621(15) 0.0591(9) 0.115(5) Uani 0.368(7) 1 d . . P B 2
H10D H 1.029231 0.720286 0.089956 0.173 Uiso 0.368(7) 1 calc R U P B 2
H10E H 1.087041 0.783567 0.073612 0.173 Uiso 0.368(7) 1 calc R U P B 2
H10F H 1.079159 0.744064 0.018351 0.173 Uiso 0.368(7) 1 calc R U P B 2
C105 C -0.0417(12) 1.0818(13) 0.1388(8) 0.140(7) Uani 0.416(8) 1 d . . P C 2
H10G H -0.034272 1.122220 0.104518 0.209 Uiso 0.416(8) 1 calc R U P C 2
H10H H -0.095791 1.102083 0.173997 0.209 Uiso 0.416(8) 1 calc R U P C 2
H10I H -0.059972 1.043867 0.123734 0.209 Uiso 0.416(8) 1 calc R U P C 2
C106 C 0.1454(11) 0.9574(10) 0.3132(7) 0.084(4) Uani 0.416(8) 1 d . . P C 2
H10J H 0.075021 0.973565 0.337296 0.126 Uiso 0.416(8) 1 calc R U P C 2
H10K H 0.190113 0.975336 0.329959 0.126 Uiso 0.416(8) 1 calc R U P C 2
H10L H 0.168829 0.902676 0.316929 0.126 Uiso 0.416(8) 1 calc R U P C 2
C107 C 0.2424(6) 1.0198(7) 0.1414(5) 0.087(4) Uani 0.416(8) 1 d G . P C 2
C108 C 0.1514(8) 1.0479(8) 0.1198(4) 0.144(10) Uani 0.416(8) 1 d G . P C 2
H108 H 0.152257 1.068166 0.076911 0.173 Uiso 0.416(8) 1 calc R U P C 2
C109 C 0.0591(6) 1.0465(6) 0.1610(5) 0.094(4) Uani 0.416(8) 1 d G . P C 2
C110 C 0.0578(5) 1.0169(5) 0.2238(4) 0.077(3) Uani 0.416(8) 1 d G . P C 2
H110 H -0.005315 1.015896 0.251992 0.092 Uiso 0.416(8) 1 calc R U P C 2
C111 C 0.1488(6) 0.9887(6) 0.2454(4) 0.065(3) Uani 0.416(8) 1 d G . P C 2
C112 C 0.2411(5) 0.9902(6) 0.2042(5) 0.090(5) Uani 0.416(8) 1 d G . P C 2
C113 C 0.3401(14) 1.0181(12) 0.0935(7) 0.110(3) Uani 0.416(8) 1 d . . P C 2
H11A H 0.331717 1.011555 0.052556 0.165 Uiso 0.416(8) 1 calc R U P C 2
H11B H 0.395923 0.976505 0.106904 0.165 Uiso 0.416(8) 1 calc R U P C 2
H11C H 0.356317 1.065265 0.089903 0.165 Uiso 0.416(8) 1 calc R U P C 2
Mn1A Mn 0.54660(3) 0.60173(3) 0.24792(2) 0.04068(13) Uani 0.5 1 d . . P A 2
Fe1A Fe 0.56790(3) 0.75531(3) 0.27926(2) 0.04806(14) Uani 0.5 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.4274(7) . ?
Fe1 Cl2 2.4329(9) . ?
Fe1 N2 2.269(2) . ?
Fe1 N3 2.224(3) . ?
Fe1 N4 2.329(2) . ?
Fe1 N7 2.178(2) . ?
Mn1 Cl1 2.4650(9) . ?
Mn1 Cl2 2.4425(8) . ?
Mn1 N5 2.319(2) . ?
Mn1 N13 2.197(2) . ?
Mn1 N14 2.244(3) . ?
Mn1 N19 2.228(3) . ?
Cl1 Mn1A 2.4274(7) . ?
Cl1 Fe1A 2.4650(9) . ?
Cl2 Mn1A 2.4329(9) . ?
Cl2 Fe1A 2.4425(8) . ?
S1 O1 1.426(3) . ?
S1 O2 1.427(4) . ?
S1 O3 1.410(4) . ?
S1 C63 1.776(5) . ?
N1 N2 1.315(3) . ?
N1 N6 1.351(4) . ?
N2 C1 1.366(4) . ?
N2 Mn1A 2.269(2) . ?
N3 C3 1.365(3) . ?
N3 C4 1.324(4) . ?
N3 Mn1A 2.224(3) . ?
N4 C6 1.363(4) . ?
N4 C10 1.331(3) . ?
N4 Mn1A 2.329(2) . ?
N5 C2 1.330(4) . ?
N5 C6 1.365(3) . ?
N5 Fe1A 2.319(2) . ?
N6 C12 1.441(4) . ?
N6 C23 1.355(4) . ?
N7 N10 1.310(3) . ?
N7 C8 1.363(3) . ?
N7 Mn1A 2.178(2) . ?
N8 C3 1.346(4) . ?
N8 C14 1.325(4) . ?
N9 N12 1.352(3) . ?
N9 C9 1.445(4) . ?
N9 C15 1.356(4) . ?
N10 N11 1.358(3) . ?
N11 C19 1.346(4) . ?
N11 C22 1.449(4) . ?
N12 N13 1.314(3) . ?
N13 C7 1.359(4) . ?
N13 Fe1A 2.197(2) . ?
N14 N22 1.323(4) . ?
N14 C47 1.373(5) . ?
N14 Fe1A 2.244(3) . ?
C1 C4 1.463(4) . ?
C1 C23 1.370(4) . ?
C2 C7 1.459(4) . ?
C2 C11 1.412(4) . ?
N15 C49 1.338(5) . ?
N15 C50 1.329(5) . ?
N16 N20 1.315(5) . ?
N16 C39 1.339(5) . ?
N17 N21 1.346(4) . ?
N17 C21 1.339(4) . ?
N17 C69 1.433(5) . ?
N17 C97 1.487(9) . ?
C3 C13 1.417(5) . ?
N18 N21 1.308(5) . ?
N18 C16 1.366(4) . ?
N19 C49 1.345(5) . ?
N19 C51 1.344(5) . ?
N19 Fe1A 2.228(3) . ?
N1A N20 1.359(4) . ?
N1A C45 1.324(5) . ?
N1A C56 1.454(6) . ?
C4 C36 1.411(5) . ?
C5 C12 1.394(4) . ?
C5 C18 1.515(4) . ?
C5 C28 1.383(4) . ?
C6 C17 1.416(4) . ?
F1 C63 1.343(6) . ?
C7 C15 1.373(4) . ?
C8 C10 1.457(4) . ?
C8 C19 1.368(4) . ?
C9 C20 1.388(5) . ?
C9 C34 1.390(5) . ?
C10 C26 1.414(4) . ?
C11 H11 0.9500 . ?
C11 C32 1.361(4) . ?
C12 C27 1.395(4) . ?
C13 C38 1.414(4) . ?
C13 C41 1.402(5) . ?
C14 C16 1.457(5) . ?
C14 C40 1.414(5) . ?
C15 H15 0.9500 . ?
C16 C21 1.351(5) . ?
N22 N23 1.354(5) . ?
C17 C32 1.404(4) . ?
C17 C33 1.411(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C20 C46 1.398(5) . ?
C20 C1A 1.513(5) . ?
N23 C61 1.352(6) . ?
N23 C76 1.405(5) . ?
N23 C112 1.486(7) . ?
C21 H21 0.9500 . ?
C22 C24 1.383(5) . ?
C22 C42 1.385(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.402(5) . ?
C24 C48 1.501(6) . ?
C25 H25 0.9500 . ?
C25 C29 1.373(6) . ?
C26 H26 0.9500 . ?
C26 C33 1.351(4) . ?
F2 C63 1.297(7) . ?
C27 C35 1.393(4) . ?
C27 C44 1.508(5) . ?
C28 H28 0.9500 . ?
C28 C31 1.390(5) . ?
C29 C37 1.389(6) . ?
C29 C58 1.500(5) . ?
C30 H30 0.9500 . ?
C30 C34 1.392(5) . ?
C30 C43 1.374(6) . ?
C31 C35 1.385(5) . ?
C31 C55 1.506(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C54 1.501(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C41 1.367(5) . ?
F3 C63 1.386(7) . ?
C37 H37 0.9500 . ?
C37 C42 1.394(5) . ?
C38 H38 0.9500 . ?
C38 C40 1.353(5) . ?
C39 C45 1.369(5) . ?
C39 C50 1.464(6) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C64 1.510(6) . ?
C43 C46 1.396(5) . ?
C43 C57 1.517(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C51 1.452(6) . ?
C47 C61 1.367(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C59 1.432(5) . ?
C50 C62 1.417(6) . ?
C51 C60 1.402(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.491(6) . ?
C53 C56 1.391(7) . ?
C53 C83 1.408(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C65 1.390(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C66 1.405(7) . ?
C59 C67 1.406(7) . ?
C60 H60 0.9500 . ?
C60 C67 1.355(7) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C62 C66 1.341(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C68 1.412(11) . ?
C65 C87 1.471(10) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C68 C88 1.437(13) . ?
C69 C70 1.3900 . ?
C69 C74 1.3900 . ?
C70 C71 1.3900 . ?
C70 C82 1.522(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C72 C92 1.505(9) . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 C86 1.518(9) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C84 1.462(7) . ?
C76 C77 1.3900 . ?
C76 C81 1.3900 . ?
C77 C78 1.3900 . ?
C77 C91 1.542(11) . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
C79 C93 1.531(11) . ?
C80 H80 0.9500 . ?
C80 C81 1.3900 . ?
C81 C90 1.478(10) . ?
N24 C84 1.125(7) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83 0.9500 . ?
C83 C88 1.318(10) . ?
C85 C89 1.369(11) . ?
C85 N25 1.152(13) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C95 1.491(11) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
S2 O4 1.371(6) . ?
S2 O5 1.370(7) . ?
S2 C94 1.797(12) . ?
S2 O6 1.476(8) . ?
F4 C94 1.361(12) . ?
F5 C94 1.361(12) . ?
C94 F6 1.238(13) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96 C100 1.53(2) . ?
C97 C98 1.3900 . ?
C97 C102 1.3900 . ?
C98 C99 1.3900 . ?
C98 C104 1.52(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.3900 . ?
C100 C101 1.3900 . ?
C101 H101 0.9500 . ?
C101 C102 1.3900 . ?
C102 C103 1.538(15) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C105 C109 1.525(15) . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C106 C111 1.496(15) . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C107 C113 1.504(17) . ?
C108 H108 0.9500 . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Fe1 Cl2 87.43(3) . . ?
N2 Fe1 Cl1 94.70(6) . . ?
N2 Fe1 Cl2 165.31(6) . . ?
N2 Fe1 N4 79.68(8) . . ?
N3 Fe1 Cl1 95.86(6) . . ?
N3 Fe1 Cl2 122.02(7) . . ?
N3 Fe1 N2 72.29(9) . . ?
N3 Fe1 N4 146.14(9) . . ?
N4 Fe1 Cl1 105.15(6) . . ?
N4 Fe1 Cl2 85.73(6) . . ?
N7 Fe1 Cl1 177.92(7) . . ?
N7 Fe1 Cl2 94.08(7) . . ?
N7 Fe1 N2 83.48(9) . . ?
N7 Fe1 N3 84.57(9) . . ?
N7 Fe1 N4 73.57(8) . . ?
Cl2 Mn1 Cl1 86.38(3) . . ?
N5 Mn1 Cl1 86.31(7) . . ?
N5 Mn1 Cl2 104.65(6) . . ?
N13 Mn1 Cl1 94.36(8) . . ?
N13 Mn1 Cl2 178.02(7) . . ?
N13 Mn1 N5 73.59(8) . . ?
N13 Mn1 N14 90.64(11) . . ?
N13 Mn1 N19 82.76(10) . . ?
N14 Mn1 Cl1 164.46(8) . . ?
N14 Mn1 Cl2 88.18(8) . . ?
N14 Mn1 N5 81.00(10) . . ?
N19 Mn1 Cl1 122.89(9) . . ?
N19 Mn1 Cl2 98.38(8) . . ?
N19 Mn1 N5 143.96(11) . . ?
N19 Mn1 N14 72.32(12) . . ?
Fe1 Cl1 Mn1 83.50(3) . . ?
Mn1A Cl1 Fe1A 83.50(3) . . ?
Fe1 Cl2 Mn1 83.86(3) . . ?
Mn1A Cl2 Fe1A 83.86(3) . . ?
O1 S1 O2 114.1(2) . . ?
O1 S1 C63 102.3(2) . . ?
O2 S1 C63 103.4(3) . . ?
O3 S1 O1 117.8(2) . . ?
O3 S1 O2 112.1(3) . . ?
O3 S1 C63 105.0(3) . . ?
N2 N1 N6 106.0(2) . . ?
N1 N2 Fe1 135.01(19) . . ?
N1 N2 C1 109.9(2) . . ?
N1 N2 Mn1A 135.01(19) . . ?
C1 N2 Fe1 114.23(17) . . ?
C1 N2 Mn1A 114.23(17) . . ?
C3 N3 Fe1 120.3(2) . . ?
C3 N3 Mn1A 120.3(2) . . ?
C4 N3 Fe1 119.39(18) . . ?
C4 N3 C3 118.2(3) . . ?
C4 N3 Mn1A 119.39(18) . . ?
C6 N4 Fe1 126.76(17) . . ?
C6 N4 Mn1A 126.76(17) . . ?
C10 N4 Fe1 112.67(18) . . ?
C10 N4 C6 117.8(2) . . ?
C10 N4 Mn1A 112.67(18) . . ?
C2 N5 Mn1 113.39(17) . . ?
C2 N5 C6 117.6(2) . . ?
C2 N5 Fe1A 113.39(17) . . ?
C6 N5 Mn1 126.46(17) . . ?
C6 N5 Fe1A 126.46(17) . . ?
N1 N6 C12 120.2(2) . . ?
N1 N6 C23 111.8(2) . . ?
C23 N6 C12 128.1(3) . . ?
N10 N7 Fe1 132.78(18) . . ?
N10 N7 C8 110.2(2) . . ?
N10 N7 Mn1A 132.78(18) . . ?
C8 N7 Fe1 115.66(18) . . ?
C8 N7 Mn1A 115.66(18) . . ?
C14 N8 C3 117.0(3) . . ?
N12 N9 C9 120.8(2) . . ?
N12 N9 C15 111.5(2) . . ?
C15 N9 C9 127.6(2) . . ?
N7 N10 N11 105.8(2) . . ?
N10 N11 C22 119.3(2) . . ?
C19 N11 N10 111.4(2) . . ?
C19 N11 C22 128.9(2) . . ?
N13 N12 N9 105.8(2) . . ?
N12 N13 Mn1 133.81(18) . . ?
N12 N13 C7 110.4(2) . . ?
N12 N13 Fe1A 133.81(18) . . ?
C7 N13 Mn1 115.00(18) . . ?
C7 N13 Fe1A 115.00(18) . . ?
N22 N14 Mn1 134.0(2) . . ?
N22 N14 C47 109.9(3) . . ?
N22 N14 Fe1A 134.0(2) . . ?
C47 N14 Mn1 115.4(2) . . ?
C47 N14 Fe1A 115.4(2) . . ?
N2 C1 C4 118.3(3) . . ?
N2 C1 C23 108.1(3) . . ?
C23 C1 C4 133.5(3) . . ?
N5 C2 C7 115.5(2) . . ?
N5 C2 C11 123.7(3) . . ?
C11 C2 C7 120.7(3) . . ?
C50 N15 C49 117.9(3) . . ?
N20 N16 C39 108.8(3) . . ?
N21 N17 C69 119.0(3) . . ?
N21 N17 C97 117.5(4) . . ?
C21 N17 N21 111.5(3) . . ?
C21 N17 C69 128.0(3) . . ?
C21 N17 C97 128.3(5) . . ?
N3 C3 C13 121.4(3) . . ?
N8 C3 N3 114.1(3) . . ?
N8 C3 C13 124.4(3) . . ?
N21 N18 C16 109.0(3) . . ?
C49 N19 Mn1 121.1(3) . . ?
C49 N19 Fe1A 121.1(3) . . ?
C51 N19 Mn1 118.3(2) . . ?
C51 N19 C49 118.5(3) . . ?
C51 N19 Fe1A 118.3(2) . . ?
N20 N1A C56 119.1(3) . . ?
C45 N1A N20 111.1(4) . . ?
C45 N1A C56 129.6(3) . . ?
N3 C4 C1 114.0(3) . . ?
N3 C4 C36 123.7(3) . . ?
C36 C4 C1 122.2(3) . . ?
C12 C5 C18 121.2(3) . . ?
C28 C5 C12 117.0(3) . . ?
C28 C5 C18 121.9(3) . . ?
N4 C6 N5 116.2(2) . . ?
N4 C6 C17 121.9(2) . . ?
N5 C6 C17 121.9(2) . . ?
N13 C7 C2 119.5(2) . . ?
N13 C7 C15 107.7(2) . . ?
C15 C7 C2 132.7(3) . . ?
N7 C8 C10 118.9(2) . . ?
N7 C8 C19 107.8(3) . . ?
C19 C8 C10 133.3(3) . . ?
C20 C9 N9 118.4(3) . . ?
C20 C9 C34 123.5(3) . . ?
C34 C9 N9 118.1(3) . . ?
N4 C10 C8 116.0(2) . . ?
N4 C10 C26 123.6(3) . . ?
C26 C10 C8 120.3(3) . . ?
C2 C11 H11 120.7 . . ?
C32 C11 C2 118.6(3) . . ?
C32 C11 H11 120.7 . . ?
N16 N20 N1A 106.4(3) . . ?
C5 C12 N6 118.0(3) . . ?
C5 C12 C27 123.1(3) . . ?
C27 C12 N6 118.8(3) . . ?
N18 N21 N17 106.3(3) . . ?
C38 C13 C3 116.5(3) . . ?
C41 C13 C3 118.5(3) . . ?
C41 C13 C38 125.0(3) . . ?
N8 C14 C16 115.9(3) . . ?
N8 C14 C40 122.8(3) . . ?
C40 C14 C16 121.3(3) . . ?
N9 C15 C7 104.5(2) . . ?
N9 C15 H15 127.8 . . ?
C7 C15 H15 127.8 . . ?
N18 C16 C14 121.8(3) . . ?
C21 C16 N18 108.4(3) . . ?
C21 C16 C14 129.8(3) . . ?
N14 N22 N23 105.4(3) . . ?
C32 C17 C6 118.2(3) . . ?
C32 C17 C33 123.8(3) . . ?
C33 C17 C6 118.0(3) . . ?
C5 C18 H18A 109.5 . . ?
C5 C18 H18B 109.5 . . ?
C5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N11 C19 C8 104.8(2) . . ?
N11 C19 H19 127.6 . . ?
C8 C19 H19 127.6 . . ?
C9 C20 C46 117.1(3) . . ?
C9 C20 C1A 123.3(3) . . ?
C46 C20 C1A 119.6(3) . . ?
N22 N23 C76 122.8(4) . . ?
N22 N23 C112 111.5(6) . . ?
C61 N23 N22 112.2(4) . . ?
C61 N23 C76 122.9(5) . . ?
C61 N23 C112 136.0(6) . . ?
N17 C21 C16 104.8(3) . . ?
N17 C21 H21 127.6 . . ?
C16 C21 H21 127.6 . . ?
C24 C22 N11 119.0(4) . . ?
C24 C22 C42 123.8(3) . . ?
C42 C22 N11 117.2(3) . . ?
N6 C23 C1 104.3(3) . . ?
N6 C23 H23 127.9 . . ?
C1 C23 H23 127.9 . . ?
C22 C24 C25 116.7(4) . . ?
C22 C24 C48 122.6(3) . . ?
C25 C24 C48 120.8(3) . . ?
C24 C25 H25 119.1 . . ?
C29 C25 C24 121.9(3) . . ?
C29 C25 H25 119.1 . . ?
C10 C26 H26 120.7 . . ?
C33 C26 C10 118.6(3) . . ?
C33 C26 H26 120.7 . . ?
C12 C27 C44 121.9(3) . . ?
C35 C27 C12 117.2(3) . . ?
C35 C27 C44 120.9(3) . . ?
C5 C28 H28 118.8 . . ?
C5 C28 C31 122.3(3) . . ?
C31 C28 H28 118.8 . . ?
C25 C29 C37 119.0(3) . . ?
C25 C29 C58 120.6(4) . . ?
C37 C29 C58 120.3(4) . . ?
C34 C30 H30 119.2 . . ?
C43 C30 H30 119.2 . . ?
C43 C30 C34 121.7(3) . . ?
C28 C31 C55 120.6(3) . . ?
C35 C31 C28 118.7(3) . . ?
C35 C31 C55 120.7(3) . . ?
C11 C32 C17 119.7(3) . . ?
C11 C32 H32 120.2 . . ?
C17 C32 H32 120.2 . . ?
C17 C33 H33 120.0 . . ?
C26 C33 C17 119.9(3) . . ?
C26 C33 H33 120.0 . . ?
C9 C34 C30 117.1(3) . . ?
C9 C34 C54 122.4(3) . . ?
C30 C34 C54 120.5(3) . . ?
C27 C35 H35 119.2 . . ?
C31 C35 C27 121.7(3) . . ?
C31 C35 H35 119.2 . . ?
C4 C36 H36 120.8 . . ?
C41 C36 C4 118.4(3) . . ?
C41 C36 H36 120.8 . . ?
C29 C37 H37 119.2 . . ?
C29 C37 C42 121.6(4) . . ?
C42 C37 H37 119.2 . . ?
C13 C38 H38 120.5 . . ?
C40 C38 C13 118.9(3) . . ?
C40 C38 H38 120.5 . . ?
N16 C39 C45 109.2(4) . . ?
N16 C39 C50 121.3(3) . . ?
C45 C39 C50 129.4(3) . . ?
C14 C40 H40 119.9 . . ?
C38 C40 C14 120.3(3) . . ?
C38 C40 H40 119.9 . . ?
C13 C41 H41 120.2 . . ?
C36 C41 C13 119.6(3) . . ?
C36 C41 H41 120.2 . . ?
C22 C42 C37 116.9(3) . . ?
C22 C42 C64 122.2(3) . . ?
C37 C42 C64 120.9(4) . . ?
C30 C43 C46 119.6(3) . . ?
C30 C43 C57 121.0(4) . . ?
C46 C43 C57 119.4(4) . . ?
C27 C44 H44A 109.5 . . ?
C27 C44 H44B 109.5 . . ?
C27 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1A C45 C39 104.6(3) . . ?
N1A C45 H45 127.7 . . ?
C39 C45 H45 127.7 . . ?
C20 C46 H46 119.5 . . ?
C43 C46 C20 120.9(4) . . ?
C43 C46 H46 119.5 . . ?
N14 C47 C51 117.6(3) . . ?
C61 C47 N14 108.0(4) . . ?
C61 C47 C51 133.7(4) . . ?
C24 C48 H48A 109.5 . . ?
C24 C48 H48B 109.5 . . ?
C24 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N15 C49 N19 114.6(3) . . ?
N15 C49 C59 123.4(4) . . ?
N19 C49 C59 122.0(4) . . ?
N15 C50 C39 116.1(3) . . ?
N15 C50 C62 122.3(5) . . ?
C62 C50 C39 121.6(4) . . ?
N19 C51 C47 113.6(3) . . ?
N19 C51 C60 122.7(4) . . ?
C60 C51 C47 123.7(4) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
C56 C53 C52 122.6(4) . . ?
C56 C53 C83 117.1(5) . . ?
C83 C53 C52 120.4(5) . . ?
C34 C54 H54A 109.5 . . ?
C34 C54 H54B 109.5 . . ?
C34 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C31 C55 H55A 109.5 . . ?
C31 C55 H55B 109.5 . . ?
C31 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 N1A 117.7(4) . . ?
C65 C56 N1A 119.5(5) . . ?
C65 C56 C53 122.8(5) . . ?
C43 C57 H57A 109.5 . . ?
C43 C57 H57B 109.5 . . ?
C43 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C20 C1A H1AA 109.5 . . ?
C20 C1A H1AB 109.5 . . ?
C20 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C29 C58 H58A 109.5 . . ?
C29 C58 H58B 109.5 . . ?
C29 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C66 C59 C49 116.7(5) . . ?
C66 C59 C67 125.9(4) . . ?
C67 C59 C49 117.4(4) . . ?
C51 C60 H60 120.4 . . ?
C67 C60 C51 119.3(5) . . ?
C67 C60 H60 120.4 . . ?
N23 C61 C47 104.5(4) . . ?
N23 C61 H61 127.8 . . ?
C47 C61 H61 127.8 . . ?
C50 C62 H62 119.9 . . ?
C66 C62 C50 120.2(4) . . ?
C66 C62 H62 119.9 . . ?
F1 C63 S1 112.7(4) . . ?
F1 C63 F3 108.3(5) . . ?
F2 C63 S1 114.1(4) . . ?
F2 C63 F1 106.5(6) . . ?
F2 C63 F3 105.1(5) . . ?
F3 C63 S1 109.7(5) . . ?
C42 C64 H64A 109.5 . . ?
C42 C64 H64B 109.5 . . ?
C42 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C56 C65 C68 117.1(7) . . ?
C56 C65 C87 122.3(6) . . ?
C68 C65 C87 120.6(6) . . ?
C59 C66 H66 120.2 . . ?
C62 C66 C59 119.6(4) . . ?
C62 C66 H66 120.2 . . ?
C59 C67 H67 120.0 . . ?
C60 C67 C59 120.1(4) . . ?
C60 C67 H67 120.0 . . ?
C65 C68 H68 119.6 . . ?
C65 C68 C88 120.7(6) . . ?
C88 C68 H68 119.6 . . ?
C70 C69 N17 123.2(3) . . ?
C70 C69 C74 120.0 . . ?
C74 C69 N17 116.6(3) . . ?
C69 C70 C82 121.2(4) . . ?
C71 C70 C69 120.0 . . ?
C71 C70 C82 118.8(4) . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C92 119.1(5) . . ?
C73 C72 C71 120.0 . . ?
C73 C72 C92 120.9(5) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C69 C74 C86 121.1(4) . . ?
C73 C74 C69 120.0 . . ?
C73 C74 C86 118.9(4) . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C84 C75 H75A 109.5 . . ?
C84 C75 H75B 109.5 . . ?
C84 C75 H75C 109.5 . . ?
C77 C76 N23 124.8(4) . . ?
C77 C76 C81 120.0 . . ?
C81 C76 N23 115.0(4) . . ?
C76 C77 C78 120.0 . . ?
C76 C77 C91 121.3(6) . . ?
C78 C77 C91 118.7(6) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 C93 118.2(6) . . ?
C80 C79 C78 120.0 . . ?
C80 C79 C93 121.2(6) . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C76 C81 C90 119.9(6) . . ?
C80 C81 C76 120.0 . . ?
C80 C81 C90 120.1(6) . . ?
C70 C82 H82A 109.5 . . ?
C70 C82 H82B 109.5 . . ?
C70 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C53 C83 H83 118.1 . . ?
C88 C83 C53 123.9(8) . . ?
C88 C83 H83 118.1 . . ?
N24 C84 C75 179.5(8) . . ?
N25 C85 C89 176.3(11) . . ?
C74 C86 H86A 109.5 . . ?
C74 C86 H86B 109.5 . . ?
C74 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C65 C87 H87A 109.5 . . ?
C65 C87 H87B 109.5 . . ?
C65 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C68 C88 C95 116.5(9) . . ?
C83 C88 C68 118.4(8) . . ?
C83 C88 C95 125.1(11) . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C81 C90 H90A 109.5 . . ?
C81 C90 H90B 109.5 . . ?
C81 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C77 C91 H91A 109.5 . . ?
C77 C91 H91B 109.5 . . ?
C77 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C72 C92 H92A 109.5 . . ?
C72 C92 H92B 109.5 . . ?
C72 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C79 C93 H93A 109.5 . . ?
C79 C93 H93B 109.5 . . ?
C79 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O4 S2 C94 102.6(5) . . ?
O4 S2 O6 113.0(6) . . ?
O5 S2 O4 120.3(6) . . ?
O5 S2 C94 108.4(7) . . ?
O5 S2 O6 108.7(7) . . ?
O6 S2 C94 102.0(5) . . ?
F4 C94 S2 110.2(8) . . ?
F4 C94 F5 102.9(9) . . ?
F5 C94 S2 112.3(9) . . ?
F6 C94 S2 111.1(9) . . ?
F6 C94 F4 114.1(13) . . ?
F6 C94 F5 105.9(12) . . ?
C88 C95 H95A 109.5 . . ?
C88 C95 H95B 109.5 . . ?
C88 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C100 C96 H96A 109.5 . . ?
C100 C96 H96B 109.5 . . ?
C100 C96 H96C 109.5 . . ?
C98 C97 N17 112.6(6) . . ?
C98 C97 C102 120.0 . . ?
C102 C97 N17 127.4(6) . . ?
C97 C98 C104 120.1(10) . . ?
C99 C98 C97 120.0 . . ?
C99 C98 C104 119.7(10) . . ?
C98 C99 H99 120.0 . . ?
C98 C99 C100 120.0 . . ?
C100 C99 H99 120.0 . . ?
C99 C100 C96 122.0(13) . . ?
C101 C100 C96 117.7(13) . . ?
C101 C100 C99 120.0 . . ?
C100 C101 H101 120.0 . . ?
C100 C101 C102 120.0 . . ?
C102 C101 H101 120.0 . . ?
C97 C102 C103 121.9(9) . . ?
C101 C102 C97 120.0 . . ?
C101 C102 C103 117.9(9) . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C98 C104 H10D 109.5 . . ?
C98 C104 H10E 109.5 . . ?
C98 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C109 C105 H10G 109.5 . . ?
C109 C105 H10H 109.5 . . ?
C109 C105 H10I 109.5 . . ?
H10J C106 H10K 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
C111 C106 H10J 109.5 . . ?
C111 C106 H10K 109.5 . . ?
C111 C106 H10L 109.5 . . ?
C108 C107 C112 120.0 . . ?
C108 C107 C113 117.3(9) . . ?
C112 C107 C113 122.6(9) . . ?
C107 C108 H108 120.0 . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C108 C109 C105 120.4(9) . . ?
C110 C109 C105 119.5(9) . . ?
C110 C109 C108 120.0 . . ?
C109 C110 H110 120.0 . . ?
C109 C110 C111 120.0 . . ?
C111 C110 H110 120.0 . . ?
C110 C111 C106 119.0(8) . . ?
C112 C111 C106 121.0(8) . . ?
C112 C111 C110 120.0 . . ?
C107 C112 N23 109.6(7) . . ?
C111 C112 N23 130.1(7) . . ?
C111 C112 C107 120.0 . . ?
C107 C113 H11A 109.5 . . ?
C107 C113 H11B 109.5 . . ?
C107 C113 H11C 109.5 . . ?
H11A C113 H11B 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
Cl1 Mn1A Cl2 87.43(3) . . ?
N2 Mn1A Cl1 94.70(6) . . ?
N2 Mn1A Cl2 165.31(6) . . ?
N2 Mn1A N4 79.68(8) . . ?
N3 Mn1A Cl1 95.86(6) . . ?
N3 Mn1A Cl2 122.02(7) . . ?
N3 Mn1A N2 72.29(9) . . ?
N3 Mn1A N4 146.14(9) . . ?
N4 Mn1A Cl1 105.15(6) . . ?
N4 Mn1A Cl2 85.73(6) . . ?
N7 Mn1A Cl1 177.92(7) . . ?
N7 Mn1A Cl2 94.08(7) . . ?
N7 Mn1A N2 83.48(9) . . ?
N7 Mn1A N3 84.57(9) . . ?
N7 Mn1A N4 73.57(8) . . ?
Cl2 Fe1A Cl1 86.38(3) . . ?
N5 Fe1A Cl1 86.31(7) . . ?
N5 Fe1A Cl2 104.65(6) . . ?
N13 Fe1A Cl1 94.36(8) . . ?
N13 Fe1A Cl2 178.02(7) . . ?
N13 Fe1A N5 73.59(8) . . ?
N13 Fe1A N14 90.64(11) . . ?
N13 Fe1A N19 82.76(10) . . ?
N14 Fe1A Cl1 164.46(8) . . ?
N14 Fe1A Cl2 88.18(8) . . ?
N14 Fe1A N5 81.00(10) . . ?
N19 Fe1A Cl1 122.89(9) . . ?
N19 Fe1A Cl2 98.38(8) . . ?
N19 Fe1A N5 143.96(11) . . ?
N19 Fe1A N14 72.32(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C1 C4 6.6(3) . . . . ?
Fe1 N2 C1 C23 -171.25(19) . . . . ?
Fe1 N3 C3 N8 18.7(3) . . . . ?
Fe1 N3 C3 C13 -161.2(2) . . . . ?
Fe1 N3 C4 C1 -13.0(3) . . . . ?
Fe1 N3 C4 C36 164.2(3) . . . . ?
Fe1 N4 C6 N5 24.1(4) . . . . ?
Fe1 N4 C6 C17 -155.4(2) . . . . ?
Fe1 N4 C10 C8 -16.8(3) . . . . ?
Fe1 N4 C10 C26 161.0(3) . . . . ?
Fe1 N7 N10 N11 166.6(2) . . . . ?
Fe1 N7 C8 C10 9.0(4) . . . . ?
Fe1 N7 C8 C19 -168.9(2) . . . . ?
Mn1 N5 C2 C7 -17.0(3) . . . . ?
Mn1 N5 C2 C11 161.2(3) . . . . ?
Mn1 N5 C6 N4 24.6(4) . . . . ?
Mn1 N5 C6 C17 -155.8(2) . . . . ?
Mn1 N13 C7 C2 6.9(4) . . . . ?
Mn1 N13 C7 C15 -172.2(2) . . . . ?
Mn1 N14 N22 N23 -169.5(3) . . . . ?
Mn1 N14 C47 C51 -0.1(4) . . . . ?
Mn1 N14 C47 C61 171.9(3) . . . . ?
Mn1 N19 C49 N15 21.3(4) . . . . ?
Mn1 N19 C49 C59 -160.9(3) . . . . ?
Mn1 N19 C51 C47 -19.0(4) . . . . ?
Mn1 N19 C51 C60 162.7(3) . . . . ?
N1 N2 C1 C4 177.3(2) . . . . ?
N1 N2 C1 C23 -0.5(3) . . . . ?
N1 N6 C12 C5 -97.9(3) . . . . ?
N1 N6 C12 C27 82.8(4) . . . . ?
N1 N6 C23 C1 -0.3(3) . . . . ?
N2 N1 N6 C12 -179.5(2) . . . . ?
N2 N1 N6 C23 0.0(3) . . . . ?
N2 C1 C4 N3 3.9(4) . . . . ?
N2 C1 C4 C36 -173.4(3) . . . . ?
N2 C1 C23 N6 0.5(3) . . . . ?
N3 C3 C13 C38 177.4(3) . . . . ?
N3 C3 C13 C41 -3.0(5) . . . . ?
N3 C4 C36 C41 -2.7(5) . . . . ?
N4 C6 C17 C32 175.7(3) . . . . ?
N4 C6 C17 C33 -3.6(5) . . . . ?
N4 C10 C26 C33 -2.0(5) . . . . ?
N5 C2 C7 N13 7.4(4) . . . . ?
N5 C2 C7 C15 -173.7(3) . . . . ?
N5 C2 C11 C32 -2.0(5) . . . . ?
N5 C6 C17 C32 -3.8(5) . . . . ?
N5 C6 C17 C33 176.9(3) . . . . ?
N6 N1 N2 Fe1 168.33(19) . . . . ?
N6 N1 N2 C1 0.3(3) . . . . ?
N6 N1 N2 Mn1A 168.33(19) . . . . ?
N6 C12 C27 C35 179.7(3) . . . . ?
N6 C12 C27 C44 -0.8(5) . . . . ?
N7 N10 N11 C19 -0.9(4) . . . . ?
N7 N10 N11 C22 -174.2(3) . . . . ?
N7 C8 C10 N4 6.2(4) . . . . ?
N7 C8 C10 C26 -171.7(3) . . . . ?
N7 C8 C19 N11 -0.3(4) . . . . ?
N8 C3 C13 C38 -2.4(5) . . . . ?
N8 C3 C13 C41 177.2(3) . . . . ?
N8 C14 C16 N18 -170.5(3) . . . . ?
N8 C14 C16 C21 10.6(5) . . . . ?
N8 C14 C40 C38 -3.0(5) . . . . ?
N9 N12 N13 Mn1 169.9(2) . . . . ?
N9 N12 N13 C7 0.5(4) . . . . ?
N9 N12 N13 Fe1A 169.9(2) . . . . ?
N9 C9 C20 C46 -178.6(3) . . . . ?
N9 C9 C20 C1A 2.3(5) . . . . ?
N9 C9 C34 C30 -179.7(3) . . . . ?
N9 C9 C34 C54 0.2(4) . . . . ?
O1 S1 C63 F1 174.3(5) . . . . ?
O1 S1 C63 F2 52.7(5) . . . . ?
O1 S1 C63 F3 -64.9(4) . . . . ?
N10 N7 C8 C10 177.5(3) . . . . ?
N10 N7 C8 C19 -0.3(4) . . . . ?
N10 N11 C19 C8 0.7(4) . . . . ?
N10 N11 C22 C24 -97.9(4) . . . . ?
N10 N11 C22 C42 81.8(4) . . . . ?
N11 C22 C24 C25 178.9(2) . . . . ?
N11 C22 C24 C48 -0.4(4) . . . . ?
N11 C22 C42 C37 -178.7(3) . . . . ?
N11 C22 C42 C64 0.8(5) . . . . ?
N12 N9 C9 C20 -112.4(3) . . . . ?
N12 N9 C9 C34 67.8(4) . . . . ?
N12 N9 C15 C7 -0.1(4) . . . . ?
N12 N13 C7 C2 178.5(3) . . . . ?
N12 N13 C7 C15 -0.6(4) . . . . ?
N13 C7 C15 N9 0.4(4) . . . . ?
N14 N22 N23 C61 -0.4(5) . . . . ?
N14 N22 N23 C76 163.5(5) . . . . ?
N14 N22 N23 C112 -175.3(5) . . . . ?
N14 C47 C51 N19 12.3(5) . . . . ?
N14 C47 C51 C60 -169.4(4) . . . . ?
N14 C47 C61 N23 -0.3(5) . . . . ?
C1 C4 C36 C41 174.3(3) . . . . ?
C2 N5 C6 N4 -174.7(3) . . . . ?
C2 N5 C6 C17 4.9(5) . . . . ?
C2 C7 C15 N9 -178.5(3) . . . . ?
C2 C11 C32 C17 3.0(6) . . . . ?
N15 C49 C59 C66 -1.5(6) . . . . ?
N15 C49 C59 C67 176.4(4) . . . . ?
N15 C50 C62 C66 -0.9(7) . . . . ?
N16 C39 C45 N1A 0.6(4) . . . . ?
N16 C39 C50 N15 -176.8(3) . . . . ?
N16 C39 C50 C62 6.2(6) . . . . ?
N17 C69 C70 C71 175.9(4) . . . . ?
N17 C69 C70 C82 -6.3(5) . . . . ?
N17 C69 C74 C73 -176.2(4) . . . . ?
N17 C69 C74 C86 3.5(5) . . . . ?
N17 C97 C98 C99 -177.9(7) . . . . ?
N17 C97 C98 C104 -3.2(11) . . . . ?
N17 C97 C102 C101 177.5(8) . . . . ?
N17 C97 C102 C103 -7.4(11) . . . . ?
C3 N3 C4 C1 -176.7(2) . . . . ?
C3 N3 C4 C36 0.6(4) . . . . ?
C3 N8 C14 C16 -179.1(3) . . . . ?
C3 N8 C14 C40 0.5(4) . . . . ?
C3 C13 C38 C40 -0.2(5) . . . . ?
C3 C13 C41 C36 0.8(5) . . . . ?
N18 C16 C21 N17 -0.4(4) . . . . ?
N19 C49 C59 C66 -179.1(4) . . . . ?
N19 C49 C59 C67 -1.2(6) . . . . ?
N19 C51 C60 C67 -1.5(6) . . . . ?
N1A C56 C65 C68 -177.5(4) . . . . ?
N1A C56 C65 C87 1.4(6) . . . . ?
C4 N3 C3 N8 -177.9(2) . . . . ?
C4 N3 C3 C13 2.3(4) . . . . ?
C4 C1 C23 N6 -176.9(3) . . . . ?
C4 C36 C41 C13 1.9(6) . . . . ?
C5 C12 C27 C35 0.4(5) . . . . ?
C5 C12 C27 C44 180.0(4) . . . . ?
C5 C28 C31 C35 0.6(6) . . . . ?
C5 C28 C31 C55 -178.9(4) . . . . ?
C6 N4 C10 C8 -179.4(3) . . . . ?
C6 N4 C10 C26 -1.6(5) . . . . ?
C6 N5 C2 C7 179.8(3) . . . . ?
C6 N5 C2 C11 -2.0(5) . . . . ?
C6 C17 C32 C11 -0.3(5) . . . . ?
C6 C17 C33 C26 0.0(6) . . . . ?
C7 C2 C11 C32 176.1(3) . . . . ?
C8 N7 N10 N11 0.7(4) . . . . ?
C8 C10 C26 C33 175.8(3) . . . . ?
C9 N9 N12 N13 -176.6(3) . . . . ?
C9 N9 C15 C7 176.0(3) . . . . ?
C9 C20 C46 C43 -1.7(5) . . . . ?
C10 N4 C6 N5 -176.1(3) . . . . ?
C10 N4 C6 C17 4.3(4) . . . . ?
C10 C8 C19 N11 -177.7(4) . . . . ?
C10 C26 C33 C17 2.7(6) . . . . ?
C11 C2 C7 N13 -170.8(3) . . . . ?
C11 C2 C7 C15 8.0(6) . . . . ?
N20 N16 C39 C45 -1.0(4) . . . . ?
N20 N16 C39 C50 -177.6(3) . . . . ?
N20 N1A C45 C39 0.1(4) . . . . ?
N20 N1A C56 C53 -62.0(4) . . . . ?
N20 N1A C56 C65 117.3(4) . . . . ?
C12 N6 C23 C1 179.2(3) . . . . ?
C12 C5 C28 C31 -0.3(5) . . . . ?
C12 C27 C35 C31 0.0(6) . . . . ?
O2 S1 C63 F1 55.6(6) . . . . ?
O2 S1 C63 F2 -66.0(5) . . . . ?
O2 S1 C63 F3 176.3(4) . . . . ?
N21 N17 C21 C16 0.8(4) . . . . ?
N21 N17 C69 C70 -57.4(5) . . . . ?
N21 N17 C69 C74 118.6(4) . . . . ?
N21 N17 C97 C98 -73.9(6) . . . . ?
N21 N17 C97 C102 108.4(6) . . . . ?
N21 N18 C16 C14 -179.1(3) . . . . ?
N21 N18 C16 C21 0.0(4) . . . . ?
C13 C38 C40 C14 2.7(5) . . . . ?
C14 N8 C3 N3 -177.6(2) . . . . ?
C14 N8 C3 C13 2.2(4) . . . . ?
C14 C16 C21 N17 178.6(3) . . . . ?
C15 N9 N12 N13 -0.2(4) . . . . ?
C15 N9 C9 C20 71.8(4) . . . . ?
C15 N9 C9 C34 -108.0(4) . . . . ?
C16 N18 N21 N17 0.5(4) . . . . ?
C16 C14 C40 C38 176.6(3) . . . . ?
N22 N14 C47 C51 -171.9(3) . . . . ?
N22 N14 C47 C61 0.0(4) . . . . ?
N22 N23 C61 C47 0.4(5) . . . . ?
N22 N23 C76 C77 -112.2(5) . . . . ?
N22 N23 C76 C81 73.8(6) . . . . ?
N22 N23 C112 C107 -125.3(5) . . . . ?
N22 N23 C112 C111 48.8(10) . . . . ?
C18 C5 C12 N6 -0.6(5) . . . . ?
C18 C5 C12 C27 178.6(3) . . . . ?
C18 C5 C28 C31 -179.2(3) . . . . ?
C19 N11 C22 C24 90.1(4) . . . . ?
C19 N11 C22 C42 -90.3(4) . . . . ?
C19 C8 C10 N4 -176.6(4) . . . . ?
C19 C8 C10 C26 5.5(6) . . . . ?
C20 C9 C34 C30 0.6(5) . . . . ?
C20 C9 C34 C54 -179.6(3) . . . . ?
N23 C76 C77 C78 -173.7(7) . . . . ?
N23 C76 C77 C91 8.5(9) . . . . ?
N23 C76 C81 C80 174.3(6) . . . . ?
N23 C76 C81 C90 -6.0(9) . . . . ?
C21 N17 N21 N18 -0.8(4) . . . . ?
C21 N17 C69 C70 107.6(4) . . . . ?
C21 N17 C69 C74 -76.4(5) . . . . ?
C21 N17 C97 C98 126.3(5) . . . . ?
C21 N17 C97 C102 -51.4(8) . . . . ?
C22 N11 C19 C8 173.3(4) . . . . ?
C22 C24 C25 C29 -0.2(4) . . . . ?
C23 N6 C12 C5 82.6(4) . . . . ?
C23 N6 C12 C27 -96.7(4) . . . . ?
C23 C1 C4 N3 -179.0(3) . . . . ?
C23 C1 C4 C36 3.7(5) . . . . ?
C24 C22 C42 C37 0.9(5) . . . . ?
C24 C22 C42 C64 -179.5(4) . . . . ?
C24 C25 C29 C37 0.8(5) . . . . ?
C24 C25 C29 C58 -179.0(3) . . . . ?
C25 C29 C37 C42 -0.6(5) . . . . ?
C28 C5 C12 N6 -179.5(3) . . . . ?
C28 C5 C12 C27 -0.2(5) . . . . ?
C28 C31 C35 C27 -0.5(6) . . . . ?
C29 C37 C42 C22 -0.3(5) . . . . ?
C29 C37 C42 C64 -179.8(4) . . . . ?
C30 C43 C46 C20 0.4(5) . . . . ?
C32 C17 C33 C26 -179.3(4) . . . . ?
C33 C17 C32 C11 179.0(4) . . . . ?
C34 C9 C20 C46 1.2(5) . . . . ?
C34 C9 C20 C1A -177.9(3) . . . . ?
C34 C30 C43 C46 1.5(5) . . . . ?
C34 C30 C43 C57 -178.4(3) . . . . ?
C38 C13 C41 C36 -179.7(4) . . . . ?
C39 N16 N20 N1A 1.1(4) . . . . ?
C39 C50 C62 C66 176.0(4) . . . . ?
C40 C14 C16 N18 9.9(5) . . . . ?
C40 C14 C16 C21 -169.0(3) . . . . ?
C41 C13 C38 C40 -179.7(4) . . . . ?
O3 S1 C63 F1 -62.1(6) . . . . ?
O3 S1 C63 F2 176.3(5) . . . . ?
O3 S1 C63 F3 58.6(4) . . . . ?
C42 C22 C24 C25 -0.7(5) . . . . ?
C42 C22 C24 C48 180.0(3) . . . . ?
C43 C30 C34 C9 -2.0(5) . . . . ?
C43 C30 C34 C54 178.2(3) . . . . ?
C44 C27 C35 C31 -179.6(4) . . . . ?
C45 N1A N20 N16 -0.8(4) . . . . ?
C45 N1A C56 C53 111.9(4) . . . . ?
C45 N1A C56 C65 -68.8(5) . . . . ?
C45 C39 C50 N15 7.3(6) . . . . ?
C45 C39 C50 C62 -169.7(4) . . . . ?
C47 N14 N22 N23 0.2(4) . . . . ?
C47 C51 C60 C67 -179.7(4) . . . . ?
C48 C24 C25 C29 179.1(3) . . . . ?
C49 N15 C50 C39 -176.0(3) . . . . ?
C49 N15 C50 C62 1.0(5) . . . . ?
C49 N19 C51 C47 177.3(3) . . . . ?
C49 N19 C51 C60 -1.1(6) . . . . ?
C49 C59 C66 C62 1.6(7) . . . . ?
C49 C59 C67 C60 -1.4(7) . . . . ?
C50 N15 C49 N19 177.9(3) . . . . ?
C50 N15 C49 C59 0.2(5) . . . . ?
C50 C39 C45 N1A 176.8(3) . . . . ?
C50 C62 C66 C59 -0.6(8) . . . . ?
C51 N19 C49 N15 -175.4(3) . . . . ?
C51 N19 C49 C59 2.4(5) . . . . ?
C51 C47 C61 N23 169.8(4) . . . . ?
C51 C60 C67 C59 2.8(7) . . . . ?
C52 C53 C56 N1A -4.0(5) . . . . ?
C52 C53 C56 C65 176.7(4) . . . . ?
C52 C53 C83 C88 -178.5(5) . . . . ?
C53 C56 C65 C68 1.8(6) . . . . ?
C53 C56 C65 C87 -179.3(4) . . . . ?
C53 C83 C88 C68 1.4(10) . . . . ?
C53 C83 C88 C95 179.9(7) . . . . ?
C55 C31 C35 C27 179.1(4) . . . . ?
C56 N1A N20 N16 174.2(3) . . . . ?
C56 N1A C45 C39 -174.2(3) . . . . ?
C56 C53 C83 C88 -0.1(8) . . . . ?
C56 C65 C68 C88 -0.5(8) . . . . ?
C57 C43 C46 C20 -179.7(4) . . . . ?
C1A C20 C46 C43 177.5(4) . . . . ?
C58 C29 C37 C42 179.2(3) . . . . ?
C61 N23 C76 C77 50.0(7) . . . . ?
C61 N23 C76 C81 -124.0(5) . . . . ?
C61 N23 C112 C107 61.5(9) . . . . ?
C61 N23 C112 C111 -124.3(8) . . . . ?
C61 C47 C51 N19 -157.1(5) . . . . ?
C61 C47 C51 C60 21.2(7) . . . . ?
C65 C68 C88 C83 -1.1(10) . . . . ?
C65 C68 C88 C95 -179.7(7) . . . . ?
C66 C59 C67 C60 176.2(5) . . . . ?
C67 C59 C66 C62 -176.0(5) . . . . ?
C69 N17 N21 N18 166.5(4) . . . . ?
C69 N17 C21 C16 -165.1(4) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C69 C74 C73 0.0 . . . . ?
C70 C69 C74 C86 179.6(4) . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C70 C71 C72 C92 179.4(5) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C69 0.0 . . . . ?
C72 C73 C74 C86 -179.6(4) . . . . ?
C74 C69 C70 C71 0.0 . . . . ?
C74 C69 C70 C82 177.8(5) . . . . ?
C76 N23 C61 C47 -163.5(5) . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C77 C76 C81 C80 0.0 . . . . ?
C77 C76 C81 C90 179.7(9) . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C77 C78 C79 C93 171.2(8) . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C79 C80 C81 C76 0.0 . . . . ?
C79 C80 C81 C90 -179.7(9) . . . . ?
C81 C76 C77 C78 0.0 . . . . ?
C81 C76 C77 C91 -177.8(9) . . . . ?
C82 C70 C71 C72 -177.9(5) . . . . ?
C83 C53 C56 N1A 177.7(4) . . . . ?
C83 C53 C56 C65 -1.6(6) . . . . ?
C87 C65 C68 C88 -179.3(6) . . . . ?
C91 C77 C78 C79 177.9(9) . . . . ?
C92 C72 C73 C74 -179.4(5) . . . . ?
C93 C79 C80 C81 -170.9(8) . . . . ?
O4 S2 C94 F4 -176.4(9) . . . . ?
O4 S2 C94 F5 -62.2(10) . . . . ?
O4 S2 C94 F6 56.2(13) . . . . ?
O5 S2 C94 F4 55.3(11) . . . . ?
O5 S2 C94 F5 169.5(9) . . . . ?
O5 S2 C94 F6 -72.1(14) . . . . ?
O6 S2 C94 F4 -59.2(10) . . . . ?
O6 S2 C94 F5 54.9(10) . . . . ?
O6 S2 C94 F6 173.4(12) . . . . ?
C96 C100 C101 C102 173.7(13) . . . . ?
C97 N17 N21 N18 -163.9(5) . . . . ?
C97 N17 C21 C16 161.5(6) . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C98 C97 C102 C101 0.0 . . . . ?
C98 C97 C102 C103 175.1(10) . . . . ?
C98 C99 C100 C96 -173.5(14) . . . . ?
C98 C99 C100 C101 0.0 . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C100 C101 C102 C97 0.0 . . . . ?
C100 C101 C102 C103 -175.3(9) . . . . ?
C102 C97 C98 C99 0.0 . . . . ?
C102 C97 C98 C104 174.7(11) . . . . ?
C104 C98 C99 C100 -174.7(11) . . . . ?
C105 C109 C110 C111 -176.0(13) . . . . ?
C106 C111 C112 N23 6.6(12) . . . . ?
C106 C111 C112 C107 -179.8(11) . . . . ?
C107 C108 C109 C105 176.0(13) . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C107 C112 N23 174.8(9) . . . . ?
C108 C107 C112 C111 0.0 . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C110 C111 C106 179.8(11) . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 N23 -173.6(11) . . . . ?
C110 C111 C112 C107 0.0 . . . . ?
C112 N23 C61 C47 173.6(7) . . . . ?
C112 C107 C108 C109 0.0 . . . . ?
C113 C107 C108 C109 175.9(14) . . . . ?
C113 C107 C112 N23 -0.8(13) . . . . ?
C113 C107 C112 C111 -175.6(15) . . . . ?
Mn1A N2 C1 C4 6.6(3) . . . . ?
Mn1A N2 C1 C23 -171.25(19) . . . . ?
Mn1A N3 C3 N8 18.7(3) . . . . ?
Mn1A N3 C3 C13 -161.2(2) . . . . ?
Mn1A N3 C4 C1 -13.0(3) . . . . ?
Mn1A N3 C4 C36 164.2(3) . . . . ?
Mn1A N4 C6 N5 24.1(4) . . . . ?
Mn1A N4 C6 C17 -155.4(2) . . . . ?
Mn1A N4 C10 C8 -16.8(3) . . . . ?
Mn1A N4 C10 C26 161.0(3) . . . . ?
Mn1A N7 N10 N11 166.6(2) . . . . ?
Mn1A N7 C8 C10 9.0(4) . . . . ?
Mn1A N7 C8 C19 -168.9(2) . . . . ?
Fe1A N5 C2 C7 -17.0(3) . . . . ?
Fe1A N5 C2 C11 161.2(3) . . . . ?
Fe1A N5 C6 N4 24.6(4) . . . . ?
Fe1A N5 C6 C17 -155.8(2) . . . . ?
Fe1A N13 C7 C2 6.9(4) . . . . ?
Fe1A N13 C7 C15 -172.2(2) . . . . ?
Fe1A N14 N22 N23 -169.5(3) . . . . ?
Fe1A N14 C47 C51 -0.1(4) . . . . ?
Fe1A N14 C47 C61 171.9(3) . . . . ?
Fe1A N19 C49 N15 21.3(4) . . . . ?
Fe1A N19 C49 C59 -160.9(3) . . . . ?
Fe1A N19 C51 C47 -19.0(4) . . . . ?
Fe1A N19 C51 C60 162.7(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 176 electrons were 
found in a volume of 628 A^3 in 1 void per unit cell. 
This is consistent with the presence of 
three molecules of acetonitrile per Asymmetric Unit 
which account for 174 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 627.9 176.3 '6 [C2H3N]'

