# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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. 
# 
#######################################################################

data_ricke20_xcufe_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2284733'
loop_
_audit_author_name
_audit_author_address
'Matthias Huber'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H65 Cu F6 Fe N8 O7 P2 S2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C74 H65 Cu F6 Fe N8 O7 P2 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1537.80
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   11.046(2)
_cell_length_b                   18.140(3)
_cell_length_c                   20.185(4)
_cell_angle_alpha                81.621(6)
_cell_angle_beta                 86.362(7)
_cell_angle_gamma                82.139(7)
_cell_volume                     3959.9(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9641
_cell_measurement_theta_min      3.0322
_cell_measurement_theta_max      25.2900
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'

_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.138
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    0.613
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_T_max  0.7348

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Matthias Huber
scanspeed                           0.4-1 s per frame
dx                                  45-46 mm
2593 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' Bruker Photon-100 CMOS '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            158292
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             14430
# number of observed reflections (> n sig(I))
_reflns_number_gt                12527
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0408P)²+2.9068P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 711 182 ' '
2 0.136 0.935 0.492 5 0 ' '
3 0.864 0.065 0.508 5 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 2 disordered molecules of diethyl ether which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;

# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         14430
_refine_ls_number_parameters     920
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.061

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu Uani 0.40385(2) 0.53754(2) 0.23797(2) 1.000 0.0170(1) d . . .
Fe1 Fe Uani 0.41195(3) 0.23799(2) 0.22969(2) 1.000 0.0178(1) d . . .
S3 S Uani 0.22118(5) 0.30779(3) 0.11430(3) 1.000 0.0253(2) d . . .
S4 S Uani 0.55403(5) 0.20328(3) 0.36836(3) 1.000 0.0293(2) d . . .
P1 P Uani 0.55975(5) 0.57371(3) 0.29033(3) 1.000 0.0184(1) d . . .
P2 P Uani 0.26032(5) 0.63444(3) 0.20133(2) 1.000 0.0173(1) d . . .
F1 F Uani 0.04309(15) 0.30040(10) 0.20569(8) 1.000 0.0556(6) d . . .
F2 F Uani -0.01512(13) 0.35000(8) 0.10756(8) 1.000 0.0470(5) d . . .
F3 F Uani 0.03489(14) 0.23040(8) 0.12900(8) 1.000 0.0476(5) d . . .
F4 F Uani 0.6250(2) 0.06498(9) 0.34594(9) 1.000 0.0706(7) d . . .
F5 F Uani 0.77114(16) 0.12886(14) 0.35151(10) 1.000 0.0819(8) d . . .
F6 F Uani 0.6730(2) 0.08953(12) 0.44151(9) 1.000 0.0835(8) d . . .
O1 O Uani 0.34603(12) 0.67477(7) 0.32057(6) 1.000 0.0187(4) d . . .
O2 O Uani 0.28719(14) 0.24592(8) 0.15804(7) 1.000 0.0273(4) d . . .
O3 O Uani 0.22918(16) 0.29679(10) 0.04539(8) 1.000 0.0391(5) d . . .
O4 O Uani 0.23533(16) 0.38134(8) 0.12808(9) 1.000 0.0383(6) d . . .
O5 O Uani 0.54923(13) 0.22259(8) 0.29631(8) 1.000 0.0278(5) d . . .
O6 O Uani 0.44481(16) 0.18018(11) 0.40180(8) 1.000 0.0441(6) d . . .
O7 O Uani 0.6130(2) 0.25397(12) 0.39859(10) 1.000 0.0573(8) d . . .
N1 N Uani 0.32317(15) 0.31315(9) 0.27872(8) 1.000 0.0188(5) d . . .
N2 N Uani 0.48774(15) 0.32085(9) 0.18201(8) 1.000 0.0175(5) d . . .
N3 N Uani 0.51348(15) 0.16923(9) 0.18124(8) 1.000 0.0210(5) d . . .
N4 N Uani 0.32525(15) 0.16254(9) 0.27921(8) 1.000 0.0208(5) d . . .
N5 N Uani 0.32904(14) 0.44233(9) 0.29121(8) 1.000 0.0168(5) d . . .
N6 N Uani 0.47170(15) 0.45470(8) 0.17697(8) 1.000 0.0174(5) d . . .
N7 N Uani 0.19080(16) 0.23890(9) 0.34844(9) 1.000 0.0235(5) d . . .
N8 N Uani 0.63489(16) 0.25505(9) 0.11304(9) 1.000 0.0224(5) d . . .
C1 C Uani 0.35910(17) 0.38253(10) 0.26124(9) 1.000 0.0170(5) d . . .
C2 C Uani 0.44430(17) 0.38832(10) 0.20223(9) 1.000 0.0172(6) d . . .
C3 C Uani 0.55092(18) 0.45720(11) 0.12084(10) 1.000 0.0185(6) d . . .
C4 C Uani 0.57804(19) 0.52686(11) 0.08763(10) 1.000 0.0236(6) d . . .
C5 C Uani 0.6548(2) 0.53035(12) 0.03164(11) 1.000 0.0270(6) d . . .
C6 C Uani 0.7098(2) 0.46394(12) 0.00829(11) 1.000 0.0292(7) d . . .
C7 C Uani 0.6870(2) 0.39498(12) 0.04056(11) 1.000 0.0260(6) d . . .
C8 C Uani 0.60512(18) 0.39011(11) 0.09711(10) 1.000 0.0202(6) d . . .
C9 C Uani 0.57366(18) 0.31986(11) 0.13166(10) 1.000 0.0196(6) d . . .
C10 C Uani 0.60877(18) 0.18834(11) 0.13841(10) 1.000 0.0212(6) d . . .
C11 C Uani 0.6937(2) 0.11811(11) 0.12485(11) 1.000 0.0257(7) d . . .
C12 C Uani 0.6036(2) 0.05791(11) 0.13926(11) 1.000 0.0269(7) d . . .
C13 C Uani 0.51135(19) 0.09399(11) 0.18760(10) 1.000 0.0235(6) d . . .
C14 C Uani 0.4300(2) 0.05622(11) 0.23064(11) 1.000 0.0262(6) d . . .
C15 C Uani 0.3422(2) 0.08847(11) 0.27348(11) 1.000 0.0247(6) d . . .
C16 C Uani 0.2589(2) 0.04490(12) 0.32260(12) 1.000 0.0304(7) d . . .
C17 C Uani 0.1571(2) 0.10947(12) 0.33810(12) 1.000 0.0296(7) d . . .
C18 C Uani 0.22762(19) 0.17701(11) 0.32268(10) 1.000 0.0225(6) d . . .
C19 C Uani 0.24376(18) 0.30267(11) 0.33158(10) 1.000 0.0197(6) d . . .
C20 C Uani 0.21184(18) 0.36289(11) 0.37147(10) 1.000 0.0201(6) d . . .
C21 C Uani 0.14226(19) 0.35453(12) 0.43226(11) 1.000 0.0255(6) d . . .
C22 C Uani 0.1191(2) 0.41237(12) 0.46974(11) 1.000 0.0288(7) d . . .
C23 C Uani 0.16210(19) 0.48165(12) 0.44706(11) 1.000 0.0257(6) d . . .
C24 C Uani 0.22883(18) 0.49175(11) 0.38766(10) 1.000 0.0214(6) d . . .
C25 C Uani 0.25635(17) 0.43242(11) 0.34928(10) 1.000 0.0187(5) d . . .
C26 C Uani 0.7577(2) 0.12518(13) 0.05575(12) 1.000 0.0346(7) d . . .
C27 C Uani 0.7908(2) 0.10733(13) 0.17807(13) 1.000 0.0355(8) d . . .
C28 C Uani 0.5338(2) 0.05307(13) 0.07672(12) 1.000 0.0348(7) d . . .
C29 C Uani 0.6626(2) -0.02068(12) 0.16687(13) 1.000 0.0365(8) d . . .
C30 C Uani 0.2134(3) -0.01979(13) 0.29420(14) 1.000 0.0404(8) d . . .
C31 C Uani 0.3328(3) 0.01198(14) 0.38484(13) 1.000 0.0424(8) d . . .
C32 C Uani 0.0560(2) 0.12287(14) 0.28634(15) 1.000 0.0425(9) d . . .
C33 C Uani 0.0977(3) 0.10132(14) 0.40845(14) 1.000 0.0460(9) d . . .
C34 C Uani 0.40296(18) 0.64594(11) 0.38016(10) 1.000 0.0196(6) d . . .
C35 C Uani 0.51271(19) 0.59903(11) 0.37350(10) 1.000 0.0214(6) d . . .
C36 C Uani 0.5746(2) 0.57137(13) 0.43167(11) 1.000 0.0309(7) d . . .
C37 C Uani 0.5237(2) 0.58894(15) 0.49291(12) 1.000 0.0402(8) d . . .
C38 C Uani 0.4124(2) 0.63348(13) 0.49781(11) 1.000 0.0325(7) d . . .
C39 C Uani 0.34948(19) 0.66422(11) 0.44047(10) 1.000 0.0215(6) d . . .
C40 C Uani 0.23149(19) 0.71920(11) 0.43959(10) 1.000 0.0215(6) d . . .
C41 C Uani 0.15676(18) 0.70522(10) 0.38284(10) 1.000 0.0196(6) d . . .
C42 C Uani 0.02942(19) 0.71449(11) 0.38242(11) 1.000 0.0252(6) d . . .
C43 C Uani -0.0306(2) 0.70354(12) 0.32676(11) 1.000 0.0285(7) d . . .
C44 C Uani 0.03479(19) 0.68170(11) 0.27039(11) 1.000 0.0244(6) d . . .
C45 C Uani 0.16249(18) 0.67115(10) 0.26892(10) 1.000 0.0193(6) d . . .
C46 C Uani 0.21935(17) 0.68425(10) 0.32492(10) 1.000 0.0179(6) d . . .
C47 C Uani 0.1594(2) 0.71189(14) 0.50717(11) 1.000 0.0305(7) d . . .
C48 C Uani 0.2664(2) 0.79990(12) 0.42373(12) 1.000 0.0305(7) d . . .
C49 C Uani 0.69420(18) 0.50356(11) 0.30487(10) 1.000 0.0220(6) d . . .
C50 C Uani 0.6802(2) 0.42808(11) 0.30636(11) 1.000 0.0261(6) d . . .
C51 C Uani 0.7806(2) 0.37307(12) 0.31430(12) 1.000 0.0330(7) d . . .
C52 C Uani 0.8950(2) 0.39256(13) 0.32082(12) 1.000 0.0342(7) d . . .
C53 C Uani 0.9101(2) 0.46722(14) 0.32070(13) 1.000 0.0391(8) d . . .
C54 C Uani 0.8098(2) 0.52260(13) 0.31240(12) 1.000 0.0327(7) d . . .
C55 C Uani 0.62820(17) 0.65568(11) 0.24856(10) 1.000 0.0208(6) d . . .
C56 C Uani 0.6909(2) 0.65083(13) 0.18726(12) 1.000 0.0318(7) d . . .
C57 C Uani 0.7444(2) 0.71131(14) 0.15355(13) 1.000 0.0377(8) d . . .
C58 C Uani 0.7372(2) 0.77719(12) 0.18127(13) 1.000 0.0342(7) d . . .
C59 C Uani 0.6755(2) 0.78250(12) 0.24238(13) 1.000 0.0349(8) d . . .
C60 C Uani 0.6207(2) 0.72252(12) 0.27576(11) 1.000 0.0279(7) d . . .
C61 C Uani 0.14779(18) 0.61760(11) 0.14483(10) 1.000 0.0214(6) d . . .
C62 C Uani 0.1029(2) 0.54872(12) 0.15657(11) 1.000 0.0276(6) d . . .
C63 C Uani 0.0128(2) 0.53400(13) 0.11690(13) 1.000 0.0353(8) d . . .
C64 C Uani -0.0301(2) 0.58709(15) 0.06471(13) 1.000 0.0380(8) d . . .
C65 C Uani 0.0148(2) 0.65511(14) 0.05259(12) 1.000 0.0355(8) d . . .
C66 C Uani 0.1033(2) 0.67116(12) 0.09227(11) 1.000 0.0279(7) d . . .
C67 C Uani 0.32733(18) 0.71618(11) 0.15788(10) 1.000 0.0209(6) d . . .
C68 C Uani 0.3946(2) 0.70852(12) 0.09782(11) 1.000 0.0291(7) d . . .
C69 C Uani 0.4589(2) 0.76526(14) 0.06660(12) 1.000 0.0371(8) d . . .
C70 C Uani 0.4555(2) 0.83109(14) 0.09398(12) 1.000 0.0385(8) d . . .
C71 C Uani 0.3868(3) 0.84005(13) 0.15236(12) 1.000 0.0392(8) d . . .
C72 C Uani 0.3231(2) 0.78308(12) 0.18435(11) 1.000 0.0287(7) d . . .
C73 C Uani 0.0629(2) 0.29651(13) 0.14076(12) 1.000 0.0338(8) d . . .
C74 C Uani 0.6619(3) 0.11711(17) 0.37691(14) 1.000 0.0510(10) d . . .
H4 H Uiso 0.54296 0.57184 0.10410 1.000 0.0280 c RU . .
H5 H Uiso 0.67081 0.57775 0.00853 1.000 0.0320 c RU . .
H6 H Uiso 0.76359 0.46681 -0.03038 1.000 0.0350 c RU . .
H7 H Uiso 0.72628 0.35048 0.02483 1.000 0.0310 c RU . .
H14 H Uiso 0.43499 0.00351 0.23068 1.000 0.0310 c RU . .
H21 H Uiso 0.11110 0.30842 0.44741 1.000 0.0310 c RU . .
H22 H Uiso 0.07385 0.40575 0.51131 1.000 0.0350 c RU . .
H23 H Uiso 0.14467 0.52169 0.47315 1.000 0.0310 c RU . .
H24 H Uiso 0.25653 0.53889 0.37240 1.000 0.0260 c RU . .
H26A H Uiso 0.69659 0.13914 0.02148 1.000 0.0520 c RU . .
H26B H Uiso 0.80554 0.07698 0.04908 1.000 0.0520 c RU . .
H26C H Uiso 0.81238 0.16397 0.05215 1.000 0.0520 c RU . .
H27A H Uiso 0.84982 0.06308 0.17196 1.000 0.0530 c RU . .
H27B H Uiso 0.75087 0.10014 0.22289 1.000 0.0530 c RU . .
H27C H Uiso 0.83340 0.15190 0.17324 1.000 0.0530 c RU . .
H28A H Uiso 0.49822 0.10360 0.05766 1.000 0.0520 c RU . .
H28B H Uiso 0.46837 0.02157 0.08931 1.000 0.0520 c RU . .
H28C H Uiso 0.59033 0.03096 0.04339 1.000 0.0520 c RU . .
H29A H Uiso 0.60140 -0.05565 0.17129 1.000 0.0550 c RU . .
H29B H Uiso 0.69446 -0.01970 0.21091 1.000 0.0550 c RU . .
H29C H Uiso 0.72983 -0.03717 0.13615 1.000 0.0550 c RU . .
H30A H Uiso 0.17675 -0.00075 0.25105 1.000 0.0610 c RU . .
H30B H Uiso 0.15199 -0.04135 0.32560 1.000 0.0610 c RU . .
H30C H Uiso 0.28238 -0.05861 0.28780 1.000 0.0610 c RU . .
H31A H Uiso 0.40384 -0.02229 0.37173 1.000 0.0640 c RU . .
H31B H Uiso 0.28092 -0.01557 0.41809 1.000 0.0640 c RU . .
H31C H Uiso 0.36060 0.05288 0.40424 1.000 0.0640 c RU . .
H32A H Uiso 0.09394 0.12519 0.24097 1.000 0.0640 c RU . .
H32B H Uiso 0.00419 0.17037 0.29088 1.000 0.0640 c RU . .
H32C H Uiso 0.00603 0.08152 0.29438 1.000 0.0640 c RU . .
H33A H Uiso 0.03424 0.14403 0.41247 1.000 0.0690 c RU . .
H33B H Uiso 0.15983 0.10018 0.44127 1.000 0.0690 c RU . .
H33C H Uiso 0.06072 0.05452 0.41692 1.000 0.0690 c RU . .
H36 H Uiso 0.65116 0.54061 0.42947 1.000 0.0370 c RU . .
H37 H Uiso 0.56645 0.56990 0.53247 1.000 0.0480 c RU . .
H38 H Uiso 0.37858 0.64322 0.54060 1.000 0.0390 c RU . .
H42 H Uiso -0.01724 0.72854 0.42083 1.000 0.0300 c RU . .
H43 H Uiso -0.11748 0.71113 0.32740 1.000 0.0340 c RU . .
H44 H Uiso -0.00718 0.67394 0.23285 1.000 0.0290 c RU . .
H47A H Uiso 0.08544 0.74865 0.50467 1.000 0.0460 c RU . .
H47B H Uiso 0.21027 0.72127 0.54231 1.000 0.0460 c RU . .
H47C H Uiso 0.13625 0.66107 0.51771 1.000 0.0460 c RU . .
H48A H Uiso 0.31111 0.80568 0.38016 1.000 0.0460 c RU . .
H48B H Uiso 0.31826 0.80889 0.45861 1.000 0.0460 c RU . .
H48C H Uiso 0.19197 0.83622 0.42239 1.000 0.0460 c RU . .
H50 H Uiso 0.60154 0.41426 0.30192 1.000 0.0310 c RU . .
H51 H Uiso 0.77034 0.32177 0.31523 1.000 0.0400 c RU . .
H52 H Uiso 0.96373 0.35478 0.32542 1.000 0.0410 c RU . .
H53 H Uiso 0.98872 0.48051 0.32628 1.000 0.0470 c RU . .
H54 H Uiso 0.82035 0.57379 0.31187 1.000 0.0390 c RU . .
H56 H Uiso 0.69732 0.60553 0.16813 1.000 0.0380 c RU . .
H57 H Uiso 0.78612 0.70744 0.11133 1.000 0.0450 c RU . .
H58 H Uiso 0.77439 0.81850 0.15843 1.000 0.0410 c RU . .
H59 H Uiso 0.67051 0.82762 0.26167 1.000 0.0420 c RU . .
H60 H Uiso 0.57772 0.72702 0.31756 1.000 0.0330 c RU . .
H62 H Uiso 0.13382 0.51159 0.19175 1.000 0.0330 c RU . .
H63 H Uiso -0.01913 0.48735 0.12577 1.000 0.0420 c RU . .
H64 H Uiso -0.09052 0.57666 0.03719 1.000 0.0460 c RU . .
H65 H Uiso -0.01510 0.69151 0.01665 1.000 0.0430 c RU . .
H66 H Uiso 0.13337 0.71840 0.08368 1.000 0.0330 c RU . .
H68 H Uiso 0.39619 0.66388 0.07815 1.000 0.0350 c RU . .
H69 H Uiso 0.50550 0.75894 0.02617 1.000 0.0440 c RU . .
H70 H Uiso 0.50024 0.86984 0.07273 1.000 0.0460 c RU . .
H71 H Uiso 0.38300 0.88560 0.17086 1.000 0.0470 c RU . .
H72 H Uiso 0.27622 0.78989 0.22462 1.000 0.0340 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2924(8) . . yes
Cu1 P2 2.2711(8) . . yes
Cu1 N5 2.1348(17) . . yes
Cu1 N6 2.1095(16) . . yes
Fe1 O2 2.0371(16) . . yes
Fe1 O5 2.0541(16) . . yes
Fe1 N1 1.9247(17) . . yes
Fe1 N2 1.9253(17) . . yes
Fe1 N3 1.8983(17) . . yes
Fe1 N4 1.9047(17) . . yes
S3 O2 1.4628(16) . . yes
S3 O3 1.4293(17) . . yes
S3 O4 1.4327(16) . . yes
S3 C73 1.825(2) . . yes
S4 O5 1.4480(17) . . yes
S4 O6 1.4280(19) . . yes
S4 O7 1.421(2) . . yes
S4 C74 1.825(3) . . yes
P1 C35 1.830(2) . . yes
P1 C49 1.828(2) . . yes
P1 C55 1.832(2) . . yes
P2 C45 1.831(2) . . yes
P2 C61 1.823(2) . . yes
P2 C67 1.832(2) . . yes
F1 C73 1.326(3) . . yes
F2 C73 1.337(3) . . yes
F3 C73 1.336(3) . . yes
F4 C74 1.327(4) . . yes
F5 C74 1.313(4) . . yes
F6 C74 1.334(3) . . yes
O1 C34 1.392(2) . . yes
O1 C46 1.385(2) . . yes
N1 C1 1.362(2) . . yes
N1 C19 1.346(3) . . yes
N2 C2 1.362(2) . . yes
N2 C9 1.346(3) . . yes
N3 C10 1.368(3) . . yes
N3 C13 1.355(3) . . yes
N4 C15 1.352(3) . . yes
N4 C18 1.368(3) . . yes
N5 C1 1.312(2) . . yes
N5 C25 1.382(3) . . yes
N6 C2 1.305(2) . . yes
N6 C3 1.386(3) . . yes
N7 C18 1.309(3) . . yes
N7 C19 1.357(3) . . yes
N8 C9 1.364(3) . . yes
N8 C10 1.306(3) . . yes
C1 C2 1.471(3) . . no
C3 C4 1.403(3) . . no
C3 C8 1.415(3) . . no
C4 C5 1.368(3) . . no
C5 C6 1.404(3) . . no
C6 C7 1.371(3) . . no
C7 C8 1.411(3) . . no
C8 C9 1.436(3) . . no
C10 C11 1.523(3) . . no
C11 C12 1.561(3) . . no
C11 C26 1.520(3) . . no
C11 C27 1.540(3) . . no
C12 C13 1.515(3) . . no
C12 C28 1.540(3) . . no
C12 C29 1.526(3) . . no
C13 C14 1.388(3) . . no
C14 C15 1.384(3) . . no
C15 C16 1.520(3) . . no
C16 C17 1.561(3) . . no
C16 C30 1.534(3) . . no
C16 C31 1.543(4) . . no
C17 C18 1.524(3) . . no
C17 C32 1.548(3) . . no
C17 C33 1.522(4) . . no
C19 C20 1.443(3) . . no
C20 C21 1.406(3) . . no
C20 C25 1.418(3) . . no
C21 C22 1.368(3) . . no
C22 C23 1.408(3) . . no
C23 C24 1.369(3) . . no
C24 C25 1.405(3) . . no
C34 C35 1.394(3) . . no
C34 C39 1.383(3) . . no
C35 C36 1.391(3) . . no
C36 C37 1.387(3) . . no
C37 C38 1.382(3) . . no
C38 C39 1.393(3) . . no
C39 C40 1.528(3) . . no
C40 C41 1.523(3) . . no
C40 C47 1.533(3) . . no
C40 C48 1.548(3) . . no
C41 C42 1.394(3) . . no
C41 C46 1.395(3) . . no
C42 C43 1.392(3) . . no
C43 C44 1.386(3) . . no
C44 C45 1.396(3) . . no
C45 C46 1.392(3) . . no
C49 C50 1.395(3) . . no
C49 C54 1.391(3) . . no
C50 C51 1.387(3) . . no
C51 C52 1.377(3) . . no
C52 C53 1.387(3) . . no
C53 C54 1.391(3) . . no
C55 C56 1.387(3) . . no
C55 C60 1.393(3) . . no
C56 C57 1.387(3) . . no
C57 C58 1.382(3) . . no
C58 C59 1.380(4) . . no
C59 C60 1.385(3) . . no
C61 C62 1.390(3) . . no
C61 C66 1.395(3) . . no
C62 C63 1.393(3) . . no
C63 C64 1.380(4) . . no
C64 C65 1.376(4) . . no
C65 C66 1.388(3) . . no
C67 C68 1.396(3) . . no
C67 C72 1.390(3) . . no
C68 C69 1.384(3) . . no
C69 C70 1.382(4) . . no
C70 C71 1.378(4) . . no
C71 C72 1.388(4) . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C14 H14 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C29 H29A 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C31 H31A 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31C 0.9800 . . no
C32 H32A 0.9800 . . no
C32 H32B 0.9800 . . no
C32 H32C 0.9800 . . no
C33 H33A 0.9800 . . no
C33 H33B 0.9800 . . no
C33 H33C 0.9800 . . no
C36 H36 0.9500 . . no
C37 H37 0.9500 . . no
C38 H38 0.9500 . . no
C42 H42 0.9500 . . no
C43 H43 0.9500 . . no
C44 H44 0.9500 . . no
C47 H47A 0.9800 . . no
C47 H47B 0.9800 . . no
C47 H47C 0.9800 . . no
C48 H48A 0.9800 . . no
C48 H48B 0.9800 . . no
C48 H48C 0.9800 . . no
C50 H50 0.9500 . . no
C51 H51 0.9500 . . no
C52 H52 0.9500 . . no
C53 H53 0.9500 . . no
C54 H54 0.9500 . . no
C56 H56 0.9500 . . no
C57 H57 0.9500 . . no
C58 H58 0.9500 . . no
C59 H59 0.9500 . . no
C60 H60 0.9500 . . no
C62 H62 0.9500 . . no
C63 H63 0.9500 . . no
C64 H64 0.9500 . . no
C65 H65 0.9500 . . no
C66 H66 0.9500 . . no
C68 H68 0.9500 . . no
C69 H69 0.9500 . . no
C70 H70 0.9500 . . no
C71 H71 0.9500 . . no
C72 H72 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 113.48(3) . . . yes
P1 Cu1 N5 114.16(5) . . . yes
P1 Cu1 N6 110.79(5) . . . yes
P2 Cu1 N5 113.75(5) . . . yes
P2 Cu1 N6 121.14(5) . . . yes
N5 Cu1 N6 79.30(6) . . . yes
O2 Fe1 O5 174.08(6) . . . yes
O2 Fe1 N1 96.20(7) . . . yes
O2 Fe1 N2 92.08(7) . . . yes
O2 Fe1 N3 87.46(7) . . . yes
O2 Fe1 N4 86.66(7) . . . yes
O5 Fe1 N1 89.69(7) . . . yes
O5 Fe1 N2 87.86(7) . . . yes
O5 Fe1 N3 86.63(7) . . . yes
O5 Fe1 N4 93.92(7) . . . yes
N1 Fe1 N2 84.30(7) . . . yes
N1 Fe1 N3 174.17(7) . . . yes
N1 Fe1 N4 90.84(7) . . . yes
N2 Fe1 N3 91.05(7) . . . yes
N2 Fe1 N4 174.82(7) . . . yes
N3 Fe1 N4 93.92(7) . . . yes
O2 S3 O3 113.41(10) . . . yes
O2 S3 O4 114.86(10) . . . yes
O2 S3 C73 101.07(10) . . . yes
O3 S3 O4 116.64(11) . . . yes
O3 S3 C73 103.93(11) . . . yes
O4 S3 C73 104.42(11) . . . yes
O5 S4 O6 115.40(10) . . . yes
O5 S4 O7 112.91(11) . . . yes
O5 S4 C74 102.32(11) . . . yes
O6 S4 O7 116.77(12) . . . yes
O6 S4 C74 103.37(13) . . . yes
O7 S4 C74 103.55(14) . . . yes
Cu1 P1 C35 112.75(7) . . . yes
Cu1 P1 C49 115.90(7) . . . yes
Cu1 P1 C55 117.08(7) . . . yes
C35 P1 C49 104.24(9) . . . yes
C35 P1 C55 103.25(9) . . . yes
C49 P1 C55 101.92(9) . . . yes
Cu1 P2 C45 113.55(6) . . . yes
Cu1 P2 C61 118.23(7) . . . yes
Cu1 P2 C67 112.73(7) . . . yes
C45 P2 C61 101.84(9) . . . yes
C45 P2 C67 104.27(9) . . . yes
C61 P2 C67 104.70(9) . . . yes
C34 O1 C46 115.47(15) . . . yes
Fe1 O2 S3 134.98(9) . . . yes
Fe1 O5 S4 134.26(10) . . . yes
Fe1 N1 C1 113.40(13) . . . yes
Fe1 N1 C19 127.64(14) . . . yes
C1 N1 C19 118.44(16) . . . yes
Fe1 N2 C2 113.73(13) . . . yes
Fe1 N2 C9 128.31(14) . . . yes
C2 N2 C9 117.94(17) . . . yes
Fe1 N3 C10 123.88(13) . . . yes
Fe1 N3 C13 126.40(14) . . . yes
C10 N3 C13 109.47(17) . . . yes
Fe1 N4 C15 126.49(14) . . . yes
Fe1 N4 C18 124.07(13) . . . yes
C15 N4 C18 109.23(17) . . . yes
Cu1 N5 C1 111.58(12) . . . yes
Cu1 N5 C25 132.80(13) . . . yes
C1 N5 C25 115.62(16) . . . yes
Cu1 N6 C2 112.33(13) . . . yes
Cu1 N6 C3 131.18(13) . . . yes
C2 N6 C3 115.93(16) . . . yes
C18 N7 C19 123.06(18) . . . yes
C9 N8 C10 123.26(18) . . . yes
N1 C1 N5 127.99(17) . . . yes
N1 C1 C2 114.12(16) . . . yes
N5 C1 C2 117.88(16) . . . yes
N2 C2 N6 128.08(17) . . . yes
N2 C2 C1 113.66(16) . . . yes
N6 C2 C1 118.23(16) . . . yes
N6 C3 C4 119.60(18) . . . yes
N6 C3 C8 120.56(17) . . . yes
C4 C3 C8 119.84(18) . . . no
C3 C4 C5 120.32(19) . . . no
C4 C5 C6 120.1(2) . . . no
C5 C6 C7 120.9(2) . . . no
C6 C7 C8 120.0(2) . . . no
C3 C8 C7 118.83(18) . . . no
C3 C8 C9 118.33(18) . . . no
C7 C8 C9 122.84(18) . . . no
N2 C9 N8 122.99(18) . . . yes
N2 C9 C8 118.72(18) . . . yes
N8 C9 C8 118.27(18) . . . yes
N3 C10 N8 129.03(19) . . . yes
N3 C10 C11 110.22(17) . . . yes
N8 C10 C11 120.66(18) . . . yes
C10 C11 C12 100.55(17) . . . no
C10 C11 C26 113.78(18) . . . no
C10 C11 C27 104.90(17) . . . no
C12 C11 C26 116.11(18) . . . no
C12 C11 C27 112.06(18) . . . no
C26 C11 C27 108.75(18) . . . no
C11 C12 C13 100.68(16) . . . no
C11 C12 C28 111.63(18) . . . no
C11 C12 C29 114.69(18) . . . no
C13 C12 C28 106.42(18) . . . no
C13 C12 C29 114.03(18) . . . no
C28 C12 C29 108.95(18) . . . no
N3 C13 C12 111.34(17) . . . yes
N3 C13 C14 123.68(19) . . . yes
C12 C13 C14 124.90(18) . . . no
C13 C14 C15 125.86(19) . . . no
N4 C15 C14 123.62(19) . . . yes
N4 C15 C16 111.76(18) . . . yes
C14 C15 C16 124.52(18) . . . no
C15 C16 C17 100.63(17) . . . no
C15 C16 C30 113.3(2) . . . no
C15 C16 C31 107.4(2) . . . no
C17 C16 C30 114.9(2) . . . no
C17 C16 C31 111.6(2) . . . no
C30 C16 C31 108.6(2) . . . no
C16 C17 C18 100.62(17) . . . no
C16 C17 C32 111.42(19) . . . no
C16 C17 C33 116.2(2) . . . no
C18 C17 C32 105.61(18) . . . no
C18 C17 C33 113.27(19) . . . no
C32 C17 C33 109.1(2) . . . no
N4 C18 N7 128.48(19) . . . yes
N4 C18 C17 110.63(17) . . . yes
N7 C18 C17 120.86(19) . . . yes
N1 C19 N7 123.28(18) . . . yes
N1 C19 C20 118.21(18) . . . yes
N7 C19 C20 118.50(18) . . . yes
C19 C20 C21 122.73(18) . . . no
C19 C20 C25 118.26(18) . . . no
C21 C20 C25 118.98(18) . . . no
C20 C21 C22 120.5(2) . . . no
C21 C22 C23 120.4(2) . . . no
C22 C23 C24 120.5(2) . . . no
C23 C24 C25 120.03(19) . . . no
N5 C25 C20 121.05(18) . . . yes
N5 C25 C24 119.27(18) . . . yes
C20 C25 C24 119.66(18) . . . no
O1 C34 C35 115.46(17) . . . yes
O1 C34 C39 119.86(18) . . . yes
C35 C34 C39 124.68(19) . . . no
P1 C35 C34 117.90(15) . . . yes
P1 C35 C36 124.85(16) . . . yes
C34 C35 C36 117.13(19) . . . no
C35 C36 C37 119.6(2) . . . no
C36 C37 C38 121.6(2) . . . no
C37 C38 C39 120.5(2) . . . no
C34 C39 C38 116.41(19) . . . no
C34 C39 C40 118.70(18) . . . no
C38 C39 C40 124.79(18) . . . no
C39 C40 C41 107.65(16) . . . no
C39 C40 C47 112.14(17) . . . no
C39 C40 C48 107.98(17) . . . no
C41 C40 C47 111.90(17) . . . no
C41 C40 C48 108.43(16) . . . no
C47 C40 C48 108.61(18) . . . no
C40 C41 C42 125.50(18) . . . no
C40 C41 C46 118.14(18) . . . no
C42 C41 C46 116.31(18) . . . no
C41 C42 C43 121.2(2) . . . no
C42 C43 C44 120.8(2) . . . no
C43 C44 C45 119.8(2) . . . no
P2 C45 C44 124.61(16) . . . yes
P2 C45 C46 117.51(15) . . . yes
C44 C45 C46 117.71(18) . . . no
O1 C46 C41 120.25(17) . . . yes
O1 C46 C45 115.66(17) . . . yes
C41 C46 C45 124.09(18) . . . no
P1 C49 C50 118.24(16) . . . yes
P1 C49 C54 122.73(16) . . . yes
C50 C49 C54 119.00(19) . . . no
C49 C50 C51 120.3(2) . . . no
C50 C51 C52 120.2(2) . . . no
C51 C52 C53 120.1(2) . . . no
C52 C53 C54 119.8(2) . . . no
C49 C54 C53 120.5(2) . . . no
P1 C55 C56 118.54(16) . . . yes
P1 C55 C60 122.93(16) . . . yes
C56 C55 C60 118.52(19) . . . no
C55 C56 C57 120.8(2) . . . no
C56 C57 C58 120.2(2) . . . no
C57 C58 C59 119.5(2) . . . no
C58 C59 C60 120.5(2) . . . no
C55 C60 C59 120.5(2) . . . no
P2 C61 C62 117.63(16) . . . yes
P2 C61 C66 122.97(16) . . . yes
C62 C61 C66 119.37(19) . . . no
C61 C62 C63 120.2(2) . . . no
C62 C63 C64 120.1(2) . . . no
C63 C64 C65 119.9(2) . . . no
C64 C65 C66 120.8(2) . . . no
C61 C66 C65 119.7(2) . . . no
P2 C67 C68 118.04(15) . . . yes
P2 C67 C72 123.31(16) . . . yes
C68 C67 C72 118.43(19) . . . no
C67 C68 C69 120.7(2) . . . no
C68 C69 C70 120.3(2) . . . no
C69 C70 C71 119.5(2) . . . no
C70 C71 C72 120.6(2) . . . no
C67 C72 C71 120.5(2) . . . no
S3 C73 F1 111.10(16) . . . yes
S3 C73 F2 111.21(16) . . . yes
S3 C73 F3 111.28(16) . . . yes
F1 C73 F2 107.82(19) . . . yes
F1 C73 F3 108.07(19) . . . yes
F2 C73 F3 107.19(18) . . . yes
S4 C74 F4 111.4(2) . . . yes
S4 C74 F5 111.8(2) . . . yes
S4 C74 F6 110.1(2) . . . yes
F4 C74 F5 107.5(2) . . . yes
F4 C74 F6 108.2(2) . . . yes
F5 C74 F6 107.7(3) . . . yes
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 120.00 . . . no
C6 C7 H7 120.00 . . . no
C8 C7 H7 120.00 . . . no
C13 C14 H14 117.00 . . . no
C15 C14 H14 117.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 120.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C11 C26 H26A 110.00 . . . no
C11 C26 H26B 109.00 . . . no
C11 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 109.00 . . . no
C11 C27 H27A 109.00 . . . no
C11 C27 H27B 109.00 . . . no
C11 C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
H27A C27 H27C 110.00 . . . no
H27B C27 H27C 109.00 . . . no
C12 C28 H28A 109.00 . . . no
C12 C28 H28B 109.00 . . . no
C12 C28 H28C 109.00 . . . no
H28A C28 H28B 109.00 . . . no
H28A C28 H28C 109.00 . . . no
H28B C28 H28C 109.00 . . . no
C12 C29 H29A 109.00 . . . no
C12 C29 H29B 109.00 . . . no
C12 C29 H29C 109.00 . . . no
H29A C29 H29B 109.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 109.00 . . . no
C16 C30 H30A 109.00 . . . no
C16 C30 H30B 109.00 . . . no
C16 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
H30A C30 H30C 109.00 . . . no
H30B C30 H30C 109.00 . . . no
C16 C31 H31A 109.00 . . . no
C16 C31 H31B 109.00 . . . no
C16 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 109.00 . . . no
H31B C31 H31C 109.00 . . . no
C17 C32 H32A 109.00 . . . no
C17 C32 H32B 109.00 . . . no
C17 C32 H32C 109.00 . . . no
H32A C32 H32B 109.00 . . . no
H32A C32 H32C 109.00 . . . no
H32B C32 H32C 110.00 . . . no
C17 C33 H33A 109.00 . . . no
C17 C33 H33B 109.00 . . . no
C17 C33 H33C 109.00 . . . no
H33A C33 H33B 109.00 . . . no
H33A C33 H33C 109.00 . . . no
H33B C33 H33C 109.00 . . . no
C35 C36 H36 120.00 . . . no
C37 C36 H36 120.00 . . . no
C36 C37 H37 119.00 . . . no
C38 C37 H37 119.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C38 H38 120.00 . . . no
C41 C42 H42 119.00 . . . no
C43 C42 H42 119.00 . . . no
C42 C43 H43 120.00 . . . no
C44 C43 H43 120.00 . . . no
C43 C44 H44 120.00 . . . no
C45 C44 H44 120.00 . . . no
C40 C47 H47A 109.00 . . . no
C40 C47 H47B 110.00 . . . no
C40 C47 H47C 109.00 . . . no
H47A C47 H47B 109.00 . . . no
H47A C47 H47C 109.00 . . . no
H47B C47 H47C 109.00 . . . no
C40 C48 H48A 109.00 . . . no
C40 C48 H48B 109.00 . . . no
C40 C48 H48C 109.00 . . . no
H48A C48 H48B 109.00 . . . no
H48A C48 H48C 109.00 . . . no
H48B C48 H48C 109.00 . . . no
C49 C50 H50 120.00 . . . no
C51 C50 H50 120.00 . . . no
C50 C51 H51 120.00 . . . no
C52 C51 H51 120.00 . . . no
C51 C52 H52 120.00 . . . no
C53 C52 H52 120.00 . . . no
C52 C53 H53 120.00 . . . no
C54 C53 H53 120.00 . . . no
C49 C54 H54 120.00 . . . no
C53 C54 H54 120.00 . . . no
C55 C56 H56 120.00 . . . no
C57 C56 H56 120.00 . . . no
C56 C57 H57 120.00 . . . no
C58 C57 H57 120.00 . . . no
C57 C58 H58 120.00 . . . no
C59 C58 H58 120.00 . . . no
C58 C59 H59 120.00 . . . no
C60 C59 H59 120.00 . . . no
C55 C60 H60 120.00 . . . no
C59 C60 H60 120.00 . . . no
C61 C62 H62 120.00 . . . no
C63 C62 H62 120.00 . . . no
C62 C63 H63 120.00 . . . no
C64 C63 H63 120.00 . . . no
C63 C64 H64 120.00 . . . no
C65 C64 H64 120.00 . . . no
C64 C65 H65 120.00 . . . no
C66 C65 H65 120.00 . . . no
C61 C66 H66 120.00 . . . no
C65 C66 H66 120.00 . . . no
C67 C68 H68 120.00 . . . no
C69 C68 H68 120.00 . . . no
C68 C69 H69 120.00 . . . no
C70 C69 H69 120.00 . . . no
C69 C70 H70 120.00 . . . no
C71 C70 H70 120.00 . . . no
C70 C71 H71 120.00 . . . no
C72 C71 H71 120.00 . . . no
C67 C72 H72 120.00 . . . no
C71 C72 H72 120.00 . . . no

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
P2 Cu1 P1 C35 72.77(8) . . . . no
P2 Cu1 P1 C49 -167.22(7) . . . . no
P2 Cu1 P1 C55 -46.80(8) . . . . no
N5 Cu1 P1 C35 -59.76(9) . . . . no
N5 Cu1 P1 C49 60.25(9) . . . . no
N5 Cu1 P1 C55 -179.33(9) . . . . no
N6 Cu1 P1 C35 -147.05(8) . . . . no
N6 Cu1 P1 C49 -27.04(9) . . . . no
N6 Cu1 P1 C55 93.38(9) . . . . no
P1 Cu1 P2 C45 -72.60(7) . . . . no
P1 Cu1 P2 C61 168.19(8) . . . . no
P1 Cu1 P2 C67 45.70(8) . . . . no
N5 Cu1 P2 C45 60.13(9) . . . . no
N5 Cu1 P2 C61 -59.08(9) . . . . no
N5 Cu1 P2 C67 178.43(8) . . . . no
N6 Cu1 P2 C45 151.79(9) . . . . no
N6 Cu1 P2 C61 32.58(9) . . . . no
N6 Cu1 P2 C67 -89.91(9) . . . . no
P1 Cu1 N5 C1 -108.78(13) . . . . no
P1 Cu1 N5 C25 71.78(18) . . . . no
P2 Cu1 N5 C1 118.82(12) . . . . no
P2 Cu1 N5 C25 -60.62(18) . . . . no
N6 Cu1 N5 C1 -0.64(13) . . . . no
N6 Cu1 N5 C25 179.92(19) . . . . no
P1 Cu1 N6 C2 107.57(13) . . . . no
P1 Cu1 N6 C3 -63.30(18) . . . . no
P2 Cu1 N6 C2 -115.77(13) . . . . no
P2 Cu1 N6 C3 73.36(18) . . . . no
N5 Cu1 N6 C2 -4.37(13) . . . . no
N5 Cu1 N6 C3 -175.25(18) . . . . no
N1 Fe1 O2 S3 49.14(14) . . . . no
N2 Fe1 O2 S3 -35.35(14) . . . . no
N3 Fe1 O2 S3 -126.30(14) . . . . no
N4 Fe1 O2 S3 139.62(14) . . . . no
N1 Fe1 O5 S4 56.31(13) . . . . no
N2 Fe1 O5 S4 140.61(13) . . . . no
N3 Fe1 O5 S4 -128.22(14) . . . . no
N4 Fe1 O5 S4 -34.52(14) . . . . no
O2 Fe1 N1 C1 -95.54(14) . . . . no
O2 Fe1 N1 C19 92.99(17) . . . . no
O5 Fe1 N1 C1 83.82(14) . . . . no
O5 Fe1 N1 C19 -87.65(17) . . . . no
N2 Fe1 N1 C1 -4.06(13) . . . . no
N2 Fe1 N1 C19 -175.53(18) . . . . no
N4 Fe1 N1 C1 177.73(14) . . . . no
N4 Fe1 N1 C19 6.27(17) . . . . no
O2 Fe1 N2 C2 94.38(14) . . . . no
O2 Fe1 N2 C9 -83.93(17) . . . . no
O5 Fe1 N2 C2 -91.55(14) . . . . no
O5 Fe1 N2 C9 90.14(17) . . . . no
N1 Fe1 N2 C2 -1.65(14) . . . . no
N1 Fe1 N2 C9 -179.96(18) . . . . no
N3 Fe1 N2 C2 -178.13(14) . . . . no
N3 Fe1 N2 C9 3.56(18) . . . . no
O2 Fe1 N3 C10 99.36(16) . . . . no
O2 Fe1 N3 C13 -87.01(17) . . . . no
O5 Fe1 N3 C10 -80.46(16) . . . . no
O5 Fe1 N3 C13 93.16(17) . . . . no
N2 Fe1 N3 C10 7.33(16) . . . . no
N2 Fe1 N3 C13 -179.04(17) . . . . no
N4 Fe1 N3 C10 -174.17(16) . . . . no
N4 Fe1 N3 C13 -0.54(17) . . . . no
O2 Fe1 N4 C15 86.08(17) . . . . no
O2 Fe1 N4 C18 -88.05(16) . . . . no
O5 Fe1 N4 C15 -88.02(18) . . . . no
O5 Fe1 N4 C18 97.85(16) . . . . no
N1 Fe1 N4 C15 -177.76(18) . . . . no
N1 Fe1 N4 C18 8.11(16) . . . . no
N3 Fe1 N4 C15 -1.14(18) . . . . no
N3 Fe1 N4 C18 -175.27(16) . . . . no
O3 S3 O2 Fe1 129.78(13) . . . . no
O4 S3 O2 Fe1 -7.88(17) . . . . no
C73 S3 O2 Fe1 -119.61(14) . . . . no
O2 S3 C73 F1 58.18(18) . . . . no
O2 S3 C73 F2 178.29(15) . . . . no
O2 S3 C73 F3 -62.29(18) . . . . no
O3 S3 C73 F1 175.93(17) . . . . no
O3 S3 C73 F2 -63.96(18) . . . . no
O3 S3 C73 F3 55.47(18) . . . . no
O4 S3 C73 F1 -61.33(19) . . . . no
O4 S3 C73 F2 58.78(18) . . . . no
O4 S3 C73 F3 178.20(16) . . . . no
O6 S4 O5 Fe1 9.59(17) . . . . no
O7 S4 O5 Fe1 -128.30(14) . . . . no
C74 S4 O5 Fe1 121.04(15) . . . . no
O5 S4 C74 F4 -57.3(2) . . . . no
O5 S4 C74 F5 63.0(2) . . . . no
O5 S4 C74 F6 -177.3(2) . . . . no
O6 S4 C74 F4 62.9(2) . . . . no
O6 S4 C74 F5 -176.75(19) . . . . no
O6 S4 C74 F6 -57.1(2) . . . . no
O7 S4 C74 F4 -174.8(2) . . . . no
O7 S4 C74 F5 -54.5(2) . . . . no
O7 S4 C74 F6 65.1(2) . . . . no
Cu1 P1 C35 C34 -46.37(18) . . . . no
Cu1 P1 C35 C36 129.56(18) . . . . no
C49 P1 C35 C34 -172.89(16) . . . . no
C49 P1 C35 C36 3.0(2) . . . . no
C55 P1 C35 C34 80.92(18) . . . . no
C55 P1 C35 C36 -103.1(2) . . . . no
Cu1 P1 C49 C50 -22.24(19) . . . . no
Cu1 P1 C49 C54 155.75(16) . . . . no
C35 P1 C49 C50 102.29(18) . . . . no
C35 P1 C49 C54 -79.7(2) . . . . no
C55 P1 C49 C50 -150.54(17) . . . . no
C55 P1 C49 C54 27.5(2) . . . . no
Cu1 P1 C55 C56 -65.19(18) . . . . no
Cu1 P1 C55 C60 115.18(17) . . . . no
C35 P1 C55 C56 170.30(17) . . . . no
C35 P1 C55 C60 -9.3(2) . . . . no
C49 P1 C55 C56 62.35(18) . . . . no
C49 P1 C55 C60 -117.28(18) . . . . no
Cu1 P2 C45 C44 -128.85(16) . . . . no
Cu1 P2 C45 C46 46.25(16) . . . . no
C61 P2 C45 C44 -0.64(19) . . . . no
C61 P2 C45 C46 174.46(15) . . . . no
C67 P2 C45 C44 108.08(18) . . . . no
C67 P2 C45 C46 -76.82(16) . . . . no
Cu1 P2 C61 C62 38.39(19) . . . . no
Cu1 P2 C61 C66 -143.42(16) . . . . no
C45 P2 C61 C62 -86.78(18) . . . . no
C45 P2 C61 C66 91.42(19) . . . . no
C67 P2 C61 C62 164.84(16) . . . . no
C67 P2 C61 C66 -17.0(2) . . . . no
Cu1 P2 C67 C68 64.75(18) . . . . no
Cu1 P2 C67 C72 -109.77(17) . . . . no
C45 P2 C67 C68 -171.64(17) . . . . no
C45 P2 C67 C72 13.8(2) . . . . no
C61 P2 C67 C68 -65.05(18) . . . . no
C61 P2 C67 C72 120.44(18) . . . . no
C46 O1 C34 C35 145.83(17) . . . . no
C46 O1 C34 C39 -33.8(2) . . . . no
C34 O1 C46 C41 34.6(2) . . . . no
C34 O1 C46 C45 -145.09(17) . . . . no
Fe1 N1 C1 N5 -169.80(16) . . . . no
Fe1 N1 C1 C2 8.6(2) . . . . no
C19 N1 C1 N5 2.5(3) . . . . no
C19 N1 C1 C2 -179.06(17) . . . . no
Fe1 N1 C19 N7 -17.1(3) . . . . no
Fe1 N1 C19 C20 164.13(14) . . . . no
C1 N1 C19 N7 171.86(18) . . . . no
C1 N1 C19 C20 -7.0(3) . . . . no
Fe1 N2 C2 N6 -175.37(16) . . . . no
Fe1 N2 C2 C1 6.6(2) . . . . no
C9 N2 C2 N6 3.1(3) . . . . no
C9 N2 C2 C1 -174.88(17) . . . . no
Fe1 N2 C9 N8 -10.4(3) . . . . no
Fe1 N2 C9 C8 171.46(14) . . . . no
C2 N2 C9 N8 171.34(18) . . . . no
C2 N2 C9 C8 -6.8(3) . . . . no
Fe1 N3 C10 N8 -13.9(3) . . . . no
Fe1 N3 C10 C11 162.63(14) . . . . no
C13 N3 C10 N8 171.6(2) . . . . no
C13 N3 C10 C11 -11.9(2) . . . . no
Fe1 N3 C13 C12 178.50(14) . . . . no
Fe1 N3 C13 C14 1.7(3) . . . . no
C10 N3 C13 C12 -7.1(2) . . . . no
C10 N3 C13 C14 176.1(2) . . . . no
Fe1 N4 C15 C14 1.8(3) . . . . no
Fe1 N4 C15 C16 178.31(14) . . . . no
C18 N4 C15 C14 176.7(2) . . . . no
C18 N4 C15 C16 -6.8(2) . . . . no
Fe1 N4 C18 N7 -14.6(3) . . . . no
Fe1 N4 C18 C17 163.50(14) . . . . no
C15 N4 C18 N7 170.4(2) . . . . no
C15 N4 C18 C17 -11.5(2) . . . . no
Cu1 N5 C1 N1 -176.41(16) . . . . no
Cu1 N5 C1 C2 5.2(2) . . . . no
C25 N5 C1 N1 3.1(3) . . . . no
C25 N5 C1 C2 -175.24(16) . . . . no
Cu1 N5 C25 C20 175.46(14) . . . . no
Cu1 N5 C25 C24 -6.1(3) . . . . no
C1 N5 C25 C20 -4.0(3) . . . . no
C1 N5 C25 C24 174.46(18) . . . . no
Cu1 N6 C2 N2 -169.39(16) . . . . no
Cu1 N6 C2 C1 8.5(2) . . . . no
C3 N6 C2 N2 3.0(3) . . . . no
C3 N6 C2 C1 -179.09(17) . . . . no
Cu1 N6 C3 C4 -14.1(3) . . . . no
Cu1 N6 C3 C8 165.53(15) . . . . no
C2 N6 C3 C4 175.33(18) . . . . no
C2 N6 C3 C8 -5.1(3) . . . . no
C19 N7 C18 N4 4.1(3) . . . . no
C19 N7 C18 C17 -173.88(19) . . . . no
C18 N7 C19 N1 12.5(3) . . . . no
C18 N7 C19 C20 -168.64(19) . . . . no
C10 N8 C9 N2 5.9(3) . . . . no
C10 N8 C9 C8 -175.92(19) . . . . no
C9 N8 C10 N3 6.9(3) . . . . no
C9 N8 C10 C11 -169.26(19) . . . . no
N1 C1 C2 N2 -10.1(2) . . . . no
N1 C1 C2 N6 171.71(17) . . . . no
N5 C1 C2 N2 168.52(17) . . . . no
N5 C1 C2 N6 -9.7(3) . . . . no
N6 C3 C4 C5 -179.14(19) . . . . no
C8 C3 C4 C5 1.3(3) . . . . no
N6 C3 C8 C7 -178.84(19) . . . . no
N6 C3 C8 C9 1.5(3) . . . . no
C4 C3 C8 C7 0.8(3) . . . . no
C4 C3 C8 C9 -178.96(19) . . . . no
C3 C4 C5 C6 -1.9(3) . . . . no
C4 C5 C6 C7 0.6(3) . . . . no
C5 C6 C7 C8 1.5(3) . . . . no
C6 C7 C8 C3 -2.1(3) . . . . no
C6 C7 C8 C9 177.6(2) . . . . no
C3 C8 C9 N2 4.7(3) . . . . no
C3 C8 C9 N8 -173.57(18) . . . . no
C7 C8 C9 N2 -175.03(19) . . . . no
C7 C8 C9 N8 6.8(3) . . . . no
N3 C10 C11 C12 24.6(2) . . . . no
N3 C10 C11 C26 149.47(18) . . . . no
N3 C10 C11 C27 -91.8(2) . . . . no
N8 C10 C11 C12 -158.56(19) . . . . no
N8 C10 C11 C26 -33.7(3) . . . . no
N8 C10 C11 C27 85.0(2) . . . . no
C10 C11 C12 C13 -25.94(19) . . . . no
C10 C11 C12 C28 86.7(2) . . . . no
C10 C11 C12 C29 -148.82(19) . . . . no
C26 C11 C12 C13 -149.18(18) . . . . no
C26 C11 C12 C28 -36.6(3) . . . . no
C26 C11 C12 C29 87.9(2) . . . . no
C27 C11 C12 C13 85.0(2) . . . . no
C27 C11 C12 C28 -162.39(18) . . . . no
C27 C11 C12 C29 -37.9(3) . . . . no
C11 C12 C13 N3 21.9(2) . . . . no
C11 C12 C13 C14 -161.3(2) . . . . no
C28 C12 C13 N3 -94.6(2) . . . . no
C28 C12 C13 C14 82.2(2) . . . . no
C29 C12 C13 N3 145.24(18) . . . . no
C29 C12 C13 C14 -38.0(3) . . . . no
N3 C13 C14 C15 -1.2(4) . . . . no
C12 C13 C14 C15 -177.6(2) . . . . no
C13 C14 C15 N4 -0.6(4) . . . . no
C13 C14 C15 C16 -176.7(2) . . . . no
N4 C15 C16 C17 21.1(2) . . . . no
N4 C15 C16 C30 144.3(2) . . . . no
N4 C15 C16 C31 -95.8(2) . . . . no
C14 C15 C16 C17 -162.5(2) . . . . no
C14 C15 C16 C30 -39.3(3) . . . . no
C14 C15 C16 C31 80.7(3) . . . . no
C15 C16 C17 C18 -24.8(2) . . . . no
C15 C16 C17 C32 86.7(2) . . . . no
C15 C16 C17 C33 -147.5(2) . . . . no
C30 C16 C17 C18 -146.9(2) . . . . no
C30 C16 C17 C32 -35.3(3) . . . . no
C30 C16 C17 C33 90.4(3) . . . . no
C31 C16 C17 C18 88.8(2) . . . . no
C31 C16 C17 C32 -159.6(2) . . . . no
C31 C16 C17 C33 -33.9(3) . . . . no
C16 C17 C18 N4 23.7(2) . . . . no
C16 C17 C18 N7 -158.0(2) . . . . no
C32 C17 C18 N4 -92.3(2) . . . . no
C32 C17 C18 N7 86.0(2) . . . . no
C33 C17 C18 N4 148.4(2) . . . . no
C33 C17 C18 N7 -33.3(3) . . . . no
N1 C19 C20 C21 -171.81(19) . . . . no
N1 C19 C20 C25 6.0(3) . . . . no
N7 C19 C20 C21 9.3(3) . . . . no
N7 C19 C20 C25 -172.91(18) . . . . no
C19 C20 C21 C22 177.0(2) . . . . no
C25 C20 C21 C22 -0.7(3) . . . . no
C19 C20 C25 N5 -0.4(3) . . . . no
C19 C20 C25 C24 -178.80(18) . . . . no
C21 C20 C25 N5 177.48(18) . . . . no
C21 C20 C25 C24 -0.9(3) . . . . no
C20 C21 C22 C23 1.6(3) . . . . no
C21 C22 C23 C24 -0.8(3) . . . . no
C22 C23 C24 C25 -0.9(3) . . . . no
C23 C24 C25 N5 -176.71(19) . . . . no
C23 C24 C25 C20 1.7(3) . . . . no
O1 C34 C35 P1 -6.1(2) . . . . no
O1 C34 C35 C36 177.68(18) . . . . no
C39 C34 C35 P1 173.52(17) . . . . no
C39 C34 C35 C36 -2.7(3) . . . . no
O1 C34 C39 C38 -179.66(18) . . . . no
O1 C34 C39 C40 -3.0(3) . . . . no
C35 C34 C39 C38 0.8(3) . . . . no
C35 C34 C39 C40 177.39(19) . . . . no
P1 C35 C36 C37 -173.70(18) . . . . no
C34 C35 C36 C37 2.3(3) . . . . no
C35 C36 C37 C38 0.0(4) . . . . no
C36 C37 C38 C39 -2.1(4) . . . . no
C37 C38 C39 C34 1.7(3) . . . . no
C37 C38 C39 C40 -174.7(2) . . . . no
C34 C39 C40 C41 35.4(2) . . . . no
C34 C39 C40 C47 158.88(19) . . . . no
C34 C39 C40 C48 -81.5(2) . . . . no
C38 C39 C40 C41 -148.3(2) . . . . no
C38 C39 C40 C47 -24.8(3) . . . . no
C38 C39 C40 C48 94.8(2) . . . . no
C39 C40 C41 C42 148.20(19) . . . . no
C39 C40 C41 C46 -34.5(2) . . . . no
C47 C40 C41 C42 24.6(3) . . . . no
C47 C40 C41 C46 -158.18(18) . . . . no
C48 C40 C41 C42 -95.2(2) . . . . no
C48 C40 C41 C46 82.1(2) . . . . no
C40 C41 C42 C43 177.03(19) . . . . no
C46 C41 C42 C43 -0.3(3) . . . . no
C40 C41 C46 O1 1.6(3) . . . . no
C40 C41 C46 C45 -178.75(18) . . . . no
C42 C41 C46 O1 179.12(17) . . . . no
C42 C41 C46 C45 -1.2(3) . . . . no
C41 C42 C43 C44 1.2(3) . . . . no
C42 C43 C44 C45 -0.6(3) . . . . no
C43 C44 C45 P2 174.27(16) . . . . no
C43 C44 C45 C46 -0.8(3) . . . . no
P2 C45 C46 O1 6.0(2) . . . . no
P2 C45 C46 C41 -173.65(15) . . . . no
C44 C45 C46 O1 -178.55(16) . . . . no
C44 C45 C46 C41 1.8(3) . . . . no
P1 C49 C50 C51 177.17(17) . . . . no
C54 C49 C50 C51 -0.9(3) . . . . no
P1 C49 C54 C53 -177.41(18) . . . . no
C50 C49 C54 C53 0.6(3) . . . . no
C49 C50 C51 C52 0.0(3) . . . . no
C50 C51 C52 C53 1.2(4) . . . . no
C51 C52 C53 C54 -1.5(4) . . . . no
C52 C53 C54 C49 0.6(4) . . . . no
P1 C55 C56 C57 179.97(18) . . . . no
C60 C55 C56 C57 -0.4(3) . . . . no
P1 C55 C60 C59 179.20(17) . . . . no
C56 C55 C60 C59 -0.4(3) . . . . no
C55 C56 C57 C58 0.9(3) . . . . no
C56 C57 C58 C59 -0.6(4) . . . . no
C57 C58 C59 C60 -0.2(3) . . . . no
C58 C59 C60 C55 0.7(3) . . . . no
P2 C61 C62 C63 177.13(17) . . . . no
C66 C61 C62 C63 -1.1(3) . . . . no
P2 C61 C66 C65 -178.00(17) . . . . no
C62 C61 C66 C65 0.2(3) . . . . no
C61 C62 C63 C64 1.6(3) . . . . no
C62 C63 C64 C65 -1.1(4) . . . . no
C63 C64 C65 C66 0.1(4) . . . . no
C64 C65 C66 C61 0.4(3) . . . . no
P2 C67 C68 C69 -172.64(17) . . . . no
C72 C67 C68 C69 2.2(3) . . . . no
P2 C67 C72 C71 173.03(19) . . . . no
C68 C67 C72 C71 -1.5(3) . . . . no
C67 C68 C69 C70 -1.2(3) . . . . no
C68 C69 C70 C71 -0.5(4) . . . . no
C69 C70 C71 C72 1.2(4) . . . . no
C70 C71 C72 C67 -0.2(4) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C31 H31C O6 0.9800 2.6000 3.514(3) 156.00 . yes
C38 H38 O7 0.9500 2.3900 3.104(3) 131.00 2_666 yes
C47 H47B O7 0.9800 2.4800 3.420(3) 162.00 2_666 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
####################################################################### 
# 
# 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_hubma15_femotf_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2284734'
loop_
_audit_author_name
_audit_author_address
'Matthias Huber'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H39 Fe N10, C F3 O3 S'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C38 H39 F3 Fe N10 O3 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         828.70
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   12.8059(19)
_cell_length_b                   16.387(2)
_cell_length_c                   20.403(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.269(6)
_cell_angle_gamma                90
_cell_volume                     4130.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9655
_cell_measurement_theta_min      2.4160
_cell_measurement_theta_max      26.3139
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'dark green'

_exptl_crystal_size_max          0.822
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.102
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    0.478
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7259
_exptl_absorpt_correction_T_max  0.7454

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Matthias Huber
scanspeed                           1-5 s per frame
dx                                  45 mm
3705 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' Bruker Photon-100 CMOS '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            207033
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7259
# number of observed reflections (> n sig(I))
_reflns_number_gt                6613
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0823P)²+5.7089P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 225 78 ' '
2 0.500 0.500 1.000 225 78 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 1.75 disordered molecules of acetonitrile which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;

# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7259
_refine_ls_number_parameters     712
_refine_ls_number_restraints     631
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.084

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe Uani 0.51470(3) 0.43597(2) 0.68290(2) 1.000 0.0131(1) d . . .
S1_1 S Uani 0.1622(3) 0.1630(2) 0.53063(17) 0.516(3) 0.0492(8) d DUP B 3
S1_3 S Uani 0.1504(4) 0.1661(4) 0.5535(3) 0.276(3) 0.0488(12) d DUP . 5
S1_4 S Uani 0.1940(8) 0.1433(7) 0.5294(6) 0.208(3) 0.093(3) d DUP . 6
N1 N Uani 0.41476(16) 0.49729(12) 0.61238(10) 1.000 0.0143(6) d . . .
F1_1 F Uani 0.1459(5) 0.0917(3) 0.6421(2) 0.516(3) 0.0726(16) d DUP B 3
N2 N Uani 0.62406(16) 0.49106(12) 0.64919(10) 1.000 0.0151(6) d . . .
F2_1 F Uani 0.2612(4) 0.0414(3) 0.6027(3) 0.516(3) 0.0883(17) d DUP B 3
N3 N Uani 0.62348(17) 0.37832(13) 0.74962(10) 1.000 0.0178(6) d . . .
F3_1 F Uani 0.0931(4) 0.0184(3) 0.5561(2) 0.516(3) 0.0538(12) d DUP B 3
N4 N Uani 0.39847(16) 0.38884(12) 0.71308(10) 1.000 0.0158(6) d . . .
N5 N Uani 0.41574(16) 0.59006(12) 0.52182(10) 1.000 0.0161(6) d . . .
N6 N Uani 0.63842(16) 0.59072(13) 0.56582(10) 1.000 0.0175(6) d . . .
N7 N Uani 0.24851(16) 0.45719(13) 0.63596(10) 1.000 0.0176(6) d . . .
N8 N Uani 0.78300(18) 0.43526(13) 0.72477(12) 1.000 0.0224(7) d . . .
N9 N Uani 0.51971(16) 0.52451(13) 0.74693(10) 1.000 0.0174(6) d . . .
N10 N Uani 0.50400(16) 0.34783(12) 0.61759(10) 1.000 0.0161(6) d . . .
C1 C Uani 0.46307(19) 0.54454(14) 0.57332(12) 1.000 0.0146(7) d . . .
O1_1 O Uani 0.0555(6) 0.1973(6) 0.5291(4) 0.516(3) 0.0533(17) d DUP B 3
C2 C Uani 0.58381(19) 0.54327(15) 0.59594(12) 1.000 0.0156(7) d . . .
O2_1 O Uani 0.2448(8) 0.2178(6) 0.5714(4) 0.516(3) 0.0467(17) d DUP B 3
C3 C Uani 0.7493(2) 0.58968(15) 0.59133(13) 1.000 0.0179(7) d . . .
O3_1 O Uani 0.1811(6) 0.1303(5) 0.4702(4) 0.516(3) 0.0731(17) d DUP B 3
C4 C Uani 0.8128(2) 0.64125(16) 0.56173(13) 1.000 0.0217(8) d . . .
C5 C Uani 0.9233(2) 0.64244(16) 0.58777(14) 1.000 0.0245(8) d . . .
C6 C Uani 0.9738(2) 0.59252(17) 0.64302(15) 1.000 0.0271(8) d . . .
C7 C Uani 0.9136(2) 0.54153(17) 0.67243(14) 1.000 0.0236(8) d . . .
C8 C Uani 0.7999(2) 0.53927(15) 0.64671(13) 1.000 0.0182(7) d . . .
C9 C Uani 0.73220(19) 0.48716(15) 0.67445(12) 1.000 0.0168(7) d . . .
C10 C Uani 0.7328(2) 0.38652(17) 0.75638(14) 1.000 0.0247(8) d . . .
C11 C Uani 0.7964(4) 0.3161(4) 0.7976(3) 0.664(7) 0.0285(16) d UP A 1
C11A C Uani 0.7952(7) 0.3512(6) 0.8282(5) 0.336(7) 0.022(3) d UP A 2
C12 C Uani 0.7126(2) 0.2889(2) 0.83926(15) 1.000 0.0308(9) d . . .
C13 C Uani 0.6069(2) 0.32427(16) 0.79548(13) 1.000 0.0230(8) d . . .
C14 C Uani 0.5054(2) 0.30394(17) 0.80268(13) 1.000 0.0236(8) d . . .
C15 C Uani 0.4074(2) 0.33549(15) 0.76474(12) 1.000 0.0191(7) d . . .
C16 C Uani 0.2976(2) 0.31003(17) 0.77384(13) 1.000 0.0228(8) d . . .
C17 C Uani 0.2233(2) 0.37847(16) 0.73285(13) 1.000 0.0207(7) d . . .
C18 C Uani 0.29173(19) 0.41075(15) 0.68778(12) 1.000 0.0170(7) d . . .
C19 C Uani 0.30593(19) 0.49714(14) 0.59802(12) 1.000 0.0154(6) d . . .
C20 C Uani 0.2456(2) 0.54511(15) 0.54167(12) 1.000 0.0163(7) d . . .
C21 C Uani 0.1312(2) 0.55144(16) 0.52390(13) 1.000 0.0198(7) d . . .
C22 C Uani 0.0795(2) 0.60217(16) 0.47214(13) 1.000 0.0227(8) d . . .
C23 C Uani 0.1384(2) 0.64743(16) 0.43547(13) 1.000 0.0215(7) d . . .
C24 C Uani 0.2490(2) 0.64165(16) 0.45095(13) 1.000 0.0201(7) d . . .
C25 C Uani 0.30445(19) 0.59080(15) 0.50476(12) 1.000 0.0159(7) d . . .
C26 C Uani 0.9079(9) 0.3434(6) 0.8401(5) 0.664(7) 0.041(3) d UP A 1
C26A C Uani 0.8208(9) 0.4181(6) 0.8822(5) 0.336(7) 0.043(3) d P A 2
C27 C Uani 0.8130(4) 0.2503(3) 0.7473(3) 0.664(7) 0.0384(16) d P A 1
C27A C Uani 0.8972(19) 0.3150(13) 0.8209(12) 0.336(7) 0.051(6) d UP A 2
C28 C Uani 0.7347(5) 0.3280(6) 0.9073(3) 0.664(7) 0.057(3) d UP A 1
C28A C Uani 0.7085(9) 0.2790(9) 0.9165(5) 0.336(7) 0.044(4) d UP A 2
C29 C Uani 0.7095(5) 0.1946(4) 0.8469(5) 0.664(7) 0.057(3) d UP A 1
C29A C Uani 0.7202(9) 0.2054(7) 0.8125(7) 0.336(7) 0.039(4) d UP A 2
C30 C Uani 0.2961(2) 0.3037(2) 0.84870(15) 1.000 0.0350(9) d . . .
C31 C Uani 0.2710(2) 0.22603(18) 0.74070(17) 1.000 0.0340(9) d . . .
C32 C Uani 0.2119(2) 0.45106(18) 0.77868(15) 1.000 0.0285(8) d . . .
C33 C Uani 0.1106(2) 0.35090(18) 0.69242(14) 1.000 0.0268(8) d . . .
C34 C Uani 0.5191(2) 0.57560(17) 0.78476(14) 1.000 0.0227(8) d . . .
C35 C Uani 0.5165(3) 0.6415(2) 0.83223(16) 1.000 0.0373(10) d . . .
C36 C Uani 0.4905(2) 0.30181(15) 0.57424(13) 1.000 0.0178(7) d . . .
C37 C Uani 0.4741(2) 0.24327(16) 0.51894(13) 1.000 0.0260(8) d . . .
F1_3 F Uani 0.2584(7) 0.0617(6) 0.5045(5) 0.276(3) 0.065(2) d DUP . 5
F2_3 F Uani 0.1485(8) 0.1285(6) 0.4296(4) 0.276(3) 0.064(2) d DUP . 5
F3_3 F Uani 0.0871(7) 0.0359(5) 0.4807(4) 0.276(3) 0.0622(19) d DUP . 5
C1_1 C Uani 0.1638(6) 0.0735(5) 0.5848(4) 0.516(3) 0.0579(10) d DUP B 3
O1_3 O Uani 0.1509(9) 0.1163(7) 0.6092(5) 0.276(3) 0.054(2) d DUP . 5
O2_3 O Uani 0.2524(12) 0.2082(11) 0.5556(9) 0.276(3) 0.050(2) d DUP . 5
O3_3 O Uani 0.0540(11) 0.2051(11) 0.5121(7) 0.276(3) 0.054(2) d DUP . 5
F1_4 F Uani 0.0211(13) 0.0666(9) 0.5397(8) 0.208(3) 0.097(3) d DUP . 6
F2_4 F Uani 0.0131(13) 0.1954(11) 0.5402(9) 0.208(3) 0.100(3) d DUP . 6
F3_4 F Uani 0.0867(12) 0.1341(10) 0.6256(7) 0.208(3) 0.083(3) d DUP . 6
C1_3 C Uani 0.1597(9) 0.0906(8) 0.4873(6) 0.276(3) 0.0549(14) d DUP . 5
O1_4 O Uani 0.2583(14) 0.0690(10) 0.5498(11) 0.208(3) 0.098(3) d DUP . 6
O2_4 O Uani 0.1328(17) 0.1511(15) 0.4583(8) 0.208(3) 0.098(3) d DUP . 6
O3_4 O Uani 0.242(3) 0.2185(15) 0.5621(18) 0.208(3) 0.094(3) d DUP . 6
C1_4 C Uani 0.0744(13) 0.1324(10) 0.5621(8) 0.208(3) 0.093(3) d DUP . 6
H4 H Uiso 0.77930 0.67484 0.52411 1.000 0.0260 c RU . .
H5 H Uiso 0.96598 0.67742 0.56819 1.000 0.0290 c RU . .
H6 H Uiso 1.05027 0.59398 0.66027 1.000 0.0320 c RU . .
H7 H Uiso 0.94844 0.50804 0.70982 1.000 0.0280 c RU . .
H14 H Uiso 0.50257 0.26494 0.83663 1.000 0.0280 c RU . .
H21 H Uiso 0.09049 0.52053 0.54786 1.000 0.0240 c RU . .
H22 H Uiso 0.00284 0.60681 0.46090 1.000 0.0270 c RU . .
H23 H Uiso 0.10123 0.68229 0.39970 1.000 0.0260 c RU . .
H24 H Uiso 0.28827 0.67178 0.42553 1.000 0.0240 c RU . .
H26A H Uiso 0.95265 0.35894 0.80989 0.664(7) 0.0610 c RUP A 1
H26B H Uiso 0.94267 0.29838 0.86947 0.664(7) 0.0610 c RUP A 1
H26C H Uiso 0.89973 0.39024 0.86818 0.664(7) 0.0610 c RUP A 1
H26D H Uiso 0.85654 0.46378 0.86577 0.336(7) 0.0640 c RUP A 2
H26E H Uiso 0.86888 0.39636 0.92407 0.336(7) 0.0640 c RUP A 2
H26F H Uiso 0.75348 0.43729 0.89124 0.336(7) 0.0640 c RUP A 2
H27A H Uiso 0.74247 0.23309 0.71851 0.664(7) 0.0570 c RUP A 1
H27B H Uiso 0.85029 0.20319 0.77259 0.664(7) 0.0570 c RUP A 1
H27C H Uiso 0.85676 0.27277 0.71876 0.664(7) 0.0570 c RUP A 1
H27D H Uiso 0.88115 0.27567 0.78335 0.336(7) 0.0760 c RUP A 2
H27E H Uiso 0.93418 0.28709 0.86309 0.336(7) 0.0760 c RUP A 2
H27F H Uiso 0.94402 0.35822 0.81131 0.336(7) 0.0760 c RUP A 2
H28A H Uiso 0.73258 0.38750 0.90200 0.664(7) 0.0860 c RUP A 1
H28B H Uiso 0.80646 0.31146 0.93474 0.664(7) 0.0860 c RUP A 1
H28C H Uiso 0.67971 0.31095 0.92997 0.664(7) 0.0860 c RUP A 1
H28D H Uiso 0.68766 0.33103 0.93302 0.336(7) 0.0660 c RUP A 2
H28E H Uiso 0.78003 0.26273 0.94446 0.336(7) 0.0660 c RUP A 2
H28F H Uiso 0.65528 0.23704 0.91932 0.336(7) 0.0660 c RUP A 2
H29A H Uiso 0.68994 0.16931 0.80176 0.664(7) 0.0850 c RUP A 1
H29B H Uiso 0.65556 0.18000 0.87121 0.664(7) 0.0850 c RUP A 1
H29C H Uiso 0.78088 0.17504 0.87246 0.664(7) 0.0850 c RUP A 1
H29D H Uiso 0.72006 0.20877 0.76449 0.336(7) 0.0580 c RUP A 2
H29E H Uiso 0.65820 0.17292 0.81688 0.336(7) 0.0580 c RUP A 2
H29F H Uiso 0.78744 0.17957 0.83838 0.336(7) 0.0580 c RUP A 2
H30A H Uiso 0.22112 0.29925 0.85157 1.000 0.0520 c RU . .
H30B H Uiso 0.32948 0.35257 0.87316 1.000 0.0520 c RU . .
H30C H Uiso 0.33677 0.25528 0.86914 1.000 0.0520 c RU . .
H31A H Uiso 0.27061 0.22937 0.69267 1.000 0.0510 c RU . .
H31B H Uiso 0.19961 0.20849 0.74436 1.000 0.0510 c RU . .
H31C H Uiso 0.32581 0.18651 0.76385 1.000 0.0510 c RU . .
H32A H Uiso 0.17549 0.49638 0.75038 1.000 0.0430 c RU . .
H32B H Uiso 0.28383 0.46863 0.80506 1.000 0.0430 c RU . .
H32C H Uiso 0.16902 0.43425 0.80970 1.000 0.0430 c RU . .
H33A H Uiso 0.06977 0.39808 0.66956 1.000 0.0400 c RU . .
H33B H Uiso 0.07240 0.32653 0.72336 1.000 0.0400 c RU . .
H33C H Uiso 0.11752 0.31043 0.65844 1.000 0.0400 c RU . .
H35A H Uiso 0.49812 0.69284 0.80714 1.000 0.0560 c RU . .
H35B H Uiso 0.58769 0.64664 0.86478 1.000 0.0560 c RU . .
H35C H Uiso 0.46190 0.62948 0.85668 1.000 0.0560 c RU . .
H37A H Uiso 0.47196 0.27204 0.47649 1.000 0.0390 c RU . .
H37B H Uiso 0.40557 0.21443 0.51446 1.000 0.0390 c RU . .
H37C H Uiso 0.53382 0.20388 0.52858 1.000 0.0390 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.936(2) . . yes
Fe1 N2 1.938(2) . . yes
Fe1 N3 1.920(2) . . yes
Fe1 N4 1.917(2) . . yes
Fe1 N9 1.942(2) . . yes
Fe1 N10 1.945(2) . . yes
S1_1 O2_1 1.468(10) . . yes
S1_1 O3_1 1.422(9) . . yes
S1_1 C1_1 1.833(9) . . yes
S1_1 O1_1 1.470(9) . . yes
S1_3 O1_3 1.398(12) . . yes
S1_3 O3_3 1.448(16) . . yes
S1_3 C1_3 1.859(14) . . yes
S1_3 O2_3 1.468(18) . . yes
S1_4 O1_4 1.47(2) . . yes
S1_4 C1_4 1.83(2) . . yes
S1_4 O3_4 1.46(3) . . yes
S1_4 O2_4 1.46(2) . . yes
N1 C19 1.347(3) . . yes
N1 C1 1.370(3) . . yes
F1_1 C1_1 1.284(9) . . yes
N2 C2 1.372(3) . . yes
N2 C9 1.346(3) . . yes
F2_1 C1_1 1.314(10) . . yes
N3 C10 1.377(3) . . yes
N3 C13 1.345(3) . . yes
F3_1 C1_1 1.303(9) . . yes
N4 C15 1.351(3) . . yes
N4 C18 1.376(3) . . yes
N5 C25 1.375(3) . . yes
N5 C1 1.301(3) . . yes
N6 C2 1.303(3) . . yes
N6 C3 1.378(3) . . yes
N7 C18 1.302(3) . . yes
N7 C19 1.367(3) . . yes
N8 C9 1.360(3) . . yes
N8 C10 1.298(4) . . yes
N9 C34 1.140(3) . . yes
N10 C36 1.140(3) . . yes
C1 C2 1.493(4) . . no
C3 C8 1.412(4) . . no
C3 C4 1.414(4) . . no
C4 C5 1.374(4) . . no
C5 C6 1.405(4) . . no
C6 C7 1.377(4) . . no
C7 C8 1.412(4) . . no
C8 C9 1.435(4) . . no
C10 C11A 1.582(10) . . no
C10 C11 1.530(7) . . no
C11 C12 1.598(6) . . no
C11 C27 1.541(8) . . no
C11 C26 1.529(12) . . no
C11A C26A 1.527(14) . . no
C11A C12 1.529(10) . . no
C11A C27A 1.48(3) . . no
C12 C29 1.555(7) . . no
C12 C29A 1.486(12) . . no
C12 C28 1.487(7) . . no
C12 C13 1.526(4) . . no
C12 C28A 1.599(10) . . no
C13 C14 1.387(4) . . no
C14 C15 1.389(4) . . no
C15 C16 1.524(4) . . no
C16 C31 1.532(4) . . no
C16 C17 1.563(4) . . no
C16 C30 1.536(4) . . no
C17 C32 1.544(4) . . no
C17 C18 1.522(4) . . no
C17 C33 1.530(4) . . no
C19 C20 1.438(3) . . no
C20 C21 1.417(4) . . no
C20 C25 1.412(4) . . no
C21 C22 1.370(4) . . no
C22 C23 1.406(4) . . no
C23 C24 1.371(4) . . no
C24 C25 1.412(4) . . no
C34 C35 1.457(4) . . no
C36 C37 1.454(4) . . no
C4 H4 0.9500 . . no
F1_3 C1_3 1.308(15) . . yes
C5 H5 0.9500 . . no
F2_3 C1_3 1.305(15) . . yes
C6 H6 0.9500 . . no
F3_3 C1_3 1.273(15) . . yes
C7 H7 0.9500 . . no
C14 H14 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C26A H26F 0.9800 . . no
C26A H26D 0.9800 . . no
C26A H26E 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no
C27A H27F 0.9800 . . no
C27A H27E 0.9800 . . no
C27A H27D 0.9800 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C28A H28D 0.9800 . . no
C28A H28F 0.9800 . . no
C28A H28E 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C29 H29A 0.9800 . . no
C29A H29D 0.9800 . . no
C29A H29E 0.9800 . . no
C29A H29F 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30C 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31A 0.9800 . . no
C31 H31C 0.9800 . . no
C32 H32C 0.9800 . . no
C32 H32A 0.9800 . . no
C32 H32B 0.9800 . . no
C33 H33C 0.9800 . . no
C33 H33A 0.9800 . . no
C33 H33B 0.9800 . . no
C35 H35C 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C37 H37C 0.9800 . . no
C37 H37A 0.9800 . . no
C37 H37B 0.9800 . . no
F1_4 C1_4 1.29(2) . . yes
F2_4 C1_4 1.30(2) . . yes
F3_4 C1_4 1.26(2) . . yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 83.83(9) . . . yes
N1 Fe1 N3 175.13(9) . . . yes
N1 Fe1 N4 91.75(9) . . . yes
N1 Fe1 N9 90.60(9) . . . yes
N1 Fe1 N10 87.87(8) . . . yes
N2 Fe1 N3 91.36(9) . . . yes
N2 Fe1 N4 175.19(9) . . . yes
N2 Fe1 N9 89.53(9) . . . yes
N2 Fe1 N10 91.71(9) . . . yes
N3 Fe1 N4 93.08(9) . . . yes
N3 Fe1 N9 90.08(9) . . . yes
N3 Fe1 N10 91.57(9) . . . yes
N4 Fe1 N9 88.61(9) . . . yes
N4 Fe1 N10 90.02(9) . . . yes
N9 Fe1 N10 177.91(9) . . . yes
O1_1 S1_1 O2_1 107.8(6) . . . yes
O1_1 S1_1 O3_1 119.7(5) . . . yes
O1_1 S1_1 C1_1 100.5(5) . . . yes
O2_1 S1_1 O3_1 117.4(6) . . . yes
O2_1 S1_1 C1_1 104.8(5) . . . yes
O3_1 S1_1 C1_1 104.1(5) . . . yes
O1_3 S1_3 O3_3 123.6(9) . . . yes
O1_3 S1_3 C1_3 102.4(7) . . . yes
O2_3 S1_3 C1_3 96.2(8) . . . yes
O3_3 S1_3 C1_3 94.5(8) . . . yes
O2_3 S1_3 O3_3 115.2(10) . . . yes
O1_3 S1_3 O2_3 115.9(9) . . . yes
O2_4 S1_4 O3_4 115.6(18) . . . yes
O1_4 S1_4 C1_4 106.0(11) . . . yes
O3_4 S1_4 C1_4 102.0(17) . . . yes
O1_4 S1_4 O2_4 117.9(15) . . . yes
O2_4 S1_4 C1_4 95.1(11) . . . yes
O1_4 S1_4 O3_4 115.7(17) . . . yes
Fe1 N1 C19 127.20(16) . . . yes
C1 N1 C19 118.3(2) . . . yes
Fe1 N1 C1 114.47(16) . . . yes
Fe1 N2 C9 127.50(16) . . . yes
Fe1 N2 C2 114.55(17) . . . yes
C2 N2 C9 117.8(2) . . . yes
Fe1 N3 C13 126.80(18) . . . yes
C10 N3 C13 109.7(2) . . . yes
Fe1 N3 C10 123.49(18) . . . yes
Fe1 N4 C18 123.59(16) . . . yes
C15 N4 C18 109.5(2) . . . yes
Fe1 N4 C15 126.73(18) . . . yes
C1 N5 C25 116.2(2) . . . yes
C2 N6 C3 116.3(2) . . . yes
C18 N7 C19 124.3(2) . . . yes
C9 N8 C10 124.0(2) . . . yes
Fe1 N9 C34 177.5(2) . . . yes
Fe1 N10 C36 172.4(2) . . . yes
N5 C1 C2 118.8(2) . . . yes
N1 C1 C2 113.7(2) . . . yes
N1 C1 N5 127.5(2) . . . yes
N2 C2 N6 127.5(2) . . . yes
N6 C2 C1 119.1(2) . . . yes
N2 C2 C1 113.3(2) . . . yes
C4 C3 C8 119.8(2) . . . no
N6 C3 C4 118.9(2) . . . yes
N6 C3 C8 121.3(2) . . . yes
C3 C4 C5 119.5(2) . . . no
C4 C5 C6 120.8(2) . . . no
C5 C6 C7 120.7(3) . . . no
C6 C7 C8 119.7(3) . . . no
C3 C8 C9 117.8(2) . . . no
C3 C8 C7 119.5(2) . . . no
C7 C8 C9 122.7(2) . . . no
N8 C9 C8 116.8(2) . . . yes
N2 C9 C8 119.2(2) . . . yes
N2 C9 N8 123.9(2) . . . yes
N3 C10 C11 111.2(3) . . . yes
N3 C10 N8 129.3(3) . . . yes
N3 C10 C11A 108.0(4) . . . yes
N8 C10 C11A 119.3(4) . . . yes
N8 C10 C11 118.4(3) . . . yes
C12 C11 C26 116.0(5) . . . no
C12 C11 C27 112.9(4) . . . no
C10 C11 C27 108.0(4) . . . no
C10 C11 C12 99.7(3) . . . no
C10 C11 C26 111.9(6) . . . no
C26 C11 C27 108.1(6) . . . no
C10 C11A C12 100.4(6) . . . no
C10 C11A C27A 107.3(11) . . . no
C12 C11A C26A 113.5(7) . . . no
C12 C11A C27A 114.3(11) . . . no
C10 C11A C26A 111.4(7) . . . no
C26A C11A C27A 109.5(12) . . . no
C13 C12 C29A 105.6(5) . . . no
C11A C12 C29A 116.5(6) . . . no
C11 C12 C28 112.8(4) . . . no
C11A C12 C28A 114.6(6) . . . no
C13 C12 C28A 111.2(5) . . . no
C13 C12 C29 113.2(4) . . . no
C28 C12 C29 109.8(5) . . . no
C11 C12 C13 101.5(3) . . . no
C13 C12 C28 107.7(4) . . . no
C11 C12 C29 111.7(4) . . . no
C11A C12 C13 101.6(4) . . . no
C28A C12 C29A 106.9(8) . . . no
N3 C13 C14 123.8(2) . . . yes
C12 C13 C14 124.0(2) . . . no
N3 C13 C12 112.3(2) . . . yes
C13 C14 C15 125.9(2) . . . no
N4 C15 C14 123.7(2) . . . yes
C14 C15 C16 123.9(2) . . . no
N4 C15 C16 112.4(2) . . . yes
C15 C16 C31 107.3(2) . . . no
C30 C16 C31 108.6(2) . . . no
C17 C16 C30 114.5(2) . . . no
C15 C16 C30 113.2(2) . . . no
C15 C16 C17 100.9(2) . . . no
C17 C16 C31 112.0(2) . . . no
C32 C17 C33 109.1(2) . . . no
C18 C17 C33 112.9(2) . . . no
C16 C17 C33 115.6(2) . . . no
C18 C17 C32 105.0(2) . . . no
C16 C17 C32 111.7(2) . . . no
C16 C17 C18 101.9(2) . . . no
N7 C18 C17 120.3(2) . . . yes
N4 C18 C17 110.8(2) . . . yes
N4 C18 N7 128.7(2) . . . yes
N1 C19 N7 123.9(2) . . . yes
N1 C19 C20 118.7(2) . . . yes
N7 C19 C20 117.3(2) . . . yes
C19 C20 C21 123.1(2) . . . no
C21 C20 C25 119.1(2) . . . no
C19 C20 C25 117.8(2) . . . no
C20 C21 C22 119.9(2) . . . no
C21 C22 C23 120.8(2) . . . no
C22 C23 C24 120.5(2) . . . no
C23 C24 C25 119.8(2) . . . no
N5 C25 C20 121.6(2) . . . yes
C20 C25 C24 119.9(2) . . . no
N5 C25 C24 118.5(2) . . . yes
N9 C34 C35 178.9(3) . . . yes
N10 C36 C37 179.6(3) . . . yes
C5 C4 H4 120.00 . . . no
C3 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C7 C6 H6 120.00 . . . no
C5 C6 H6 120.00 . . . no
C6 C7 H7 120.00 . . . no
C8 C7 H7 120.00 . . . no
C15 C14 H14 117.00 . . . no
C13 C14 H14 117.00 . . . no
C22 C21 H21 120.00 . . . no
C20 C21 H21 120.00 . . . no
C23 C22 H22 120.00 . . . no
C21 C22 H22 120.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
H26A C26 H26C 110.00 . . . no
C11 C26 H26B 109.00 . . . no
C11 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
C11 C26 H26A 109.00 . . . no
H26B C26 H26C 109.00 . . . no
C11A C26A H26F 109.00 . . . no
H26D C26A H26E 109.00 . . . no
C11A C26A H26E 110.00 . . . no
C11A C26A H26D 109.00 . . . no
H26E C26A H26F 110.00 . . . no
H26D C26A H26F 109.00 . . . no
C11 C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
H27B C27 H27C 109.00 . . . no
C11 C27 H27A 109.00 . . . no
H27A C27 H27C 109.00 . . . no
C11 C27 H27B 110.00 . . . no
H27E C27A H27F 109.00 . . . no
H27D C27A H27F 109.00 . . . no
H27D C27A H27E 109.00 . . . no
C11A C27A H27E 110.00 . . . no
C11A C27A H27F 109.00 . . . no
C11A C27A H27D 109.00 . . . no
C12 C28 H28B 109.00 . . . no
H28B C28 H28C 110.00 . . . no
C12 C28 H28A 109.00 . . . no
H28A C28 H28C 109.00 . . . no
C12 C28 H28C 110.00 . . . no
H28A C28 H28B 109.00 . . . no
C12 C28A H28F 109.00 . . . no
H28E C28A H28F 109.00 . . . no
C12 C28A H28E 109.00 . . . no
C12 C28A H28D 109.00 . . . no
H28D C28A H28F 109.00 . . . no
H28D C28A H28E 110.00 . . . no
C12 C29 H29A 109.00 . . . no
C12 C29 H29C 110.00 . . . no
H29B C29 H29C 110.00 . . . no
H29A C29 H29C 109.00 . . . no
C12 C29 H29B 109.00 . . . no
H29A C29 H29B 109.00 . . . no
H29E C29A H29F 110.00 . . . no
C12 C29A H29D 109.00 . . . no
H29D C29A H29F 109.00 . . . no
C12 C29A H29F 109.00 . . . no
H29D C29A H29E 109.00 . . . no
C12 C29A H29E 110.00 . . . no
H30A C30 H30C 109.00 . . . no
C16 C30 H30B 109.00 . . . no
H30A C30 H30B 109.00 . . . no
C16 C30 H30A 109.00 . . . no
H30B C30 H30C 109.00 . . . no
C16 C30 H30C 109.00 . . . no
C16 C31 H31B 109.00 . . . no
C16 C31 H31A 109.00 . . . no
C16 C31 H31C 109.00 . . . no
H31A C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31B C31 H31C 109.00 . . . no
H32A C32 H32C 109.00 . . . no
H32B C32 H32C 109.00 . . . no
H32A C32 H32B 109.00 . . . no
C17 C32 H32A 109.00 . . . no
C17 C32 H32B 110.00 . . . no
C17 C32 H32C 109.00 . . . no
H33B C33 H33C 109.00 . . . no
C17 C33 H33B 109.00 . . . no
C17 C33 H33A 109.00 . . . no
H33A C33 H33C 109.00 . . . no
C17 C33 H33C 109.00 . . . no
H33A C33 H33B 110.00 . . . no
H35A C35 H35C 109.00 . . . no
C34 C35 H35A 109.00 . . . no
H35B C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
C34 C35 H35B 110.00 . . . no
C34 C35 H35C 109.00 . . . no
H37B C37 H37C 109.00 . . . no
C36 C37 H37C 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
C36 C37 H37A 109.00 . . . no
C36 C37 H37B 109.00 . . . no
F1_1 C1_1 F3_1 107.5(7) . . . yes
F2_1 C1_1 F3_1 110.1(7) . . . yes
S1_1 C1_1 F1_1 112.8(6) . . . yes
S1_1 C1_1 F2_1 110.3(6) . . . yes
S1_1 C1_1 F3_1 112.8(5) . . . yes
F1_1 C1_1 F2_1 102.9(7) . . . yes
F2_3 C1_3 F3_3 109.6(10) . . . yes
S1_3 C1_3 F1_3 106.8(9) . . . yes
S1_3 C1_3 F2_3 109.0(9) . . . yes
S1_3 C1_3 F3_3 111.2(9) . . . yes
F1_3 C1_3 F2_3 106.5(10) . . . yes
F1_3 C1_3 F3_3 113.6(11) . . . yes
S1_4 C1_4 F1_4 111.5(13) . . . yes
S1_4 C1_4 F2_4 106.5(13) . . . yes
S1_4 C1_4 F3_4 118.7(14) . . . yes
F1_4 C1_4 F2_4 109.0(16) . . . yes
F1_4 C1_4 F3_4 107.0(16) . . . yes
F2_4 C1_4 F3_4 103.6(16) . . . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 N1 C1 2.10(17) . . . . no
N2 Fe1 N1 C19 -178.8(2) . . . . no
N4 Fe1 N1 C1 -179.81(17) . . . . no
N4 Fe1 N1 C19 -0.7(2) . . . . no
N9 Fe1 N1 C1 91.56(17) . . . . no
N9 Fe1 N1 C19 -89.3(2) . . . . no
N10 Fe1 N1 C1 -89.86(17) . . . . no
N10 Fe1 N1 C19 89.3(2) . . . . no
N1 Fe1 N2 C2 0.07(18) . . . . no
N1 Fe1 N2 C9 175.9(2) . . . . no
N3 Fe1 N2 C2 179.35(17) . . . . no
N3 Fe1 N2 C9 -4.8(2) . . . . no
N9 Fe1 N2 C2 -90.58(17) . . . . no
N9 Fe1 N2 C9 85.3(2) . . . . no
N10 Fe1 N2 C2 87.74(17) . . . . no
N10 Fe1 N2 C9 -96.4(2) . . . . no
N2 Fe1 N3 C10 -0.9(2) . . . . no
N2 Fe1 N3 C13 180.0(2) . . . . no
N4 Fe1 N3 C10 -179.1(2) . . . . no
N4 Fe1 N3 C13 1.9(2) . . . . no
N9 Fe1 N3 C10 -90.4(2) . . . . no
N9 Fe1 N3 C13 90.5(2) . . . . no
N10 Fe1 N3 C10 90.9(2) . . . . no
N10 Fe1 N3 C13 -88.3(2) . . . . no
N1 Fe1 N4 C15 -180.0(2) . . . . no
N1 Fe1 N4 C18 -5.77(19) . . . . no
N3 Fe1 N4 C15 0.6(2) . . . . no
N3 Fe1 N4 C18 174.79(19) . . . . no
N9 Fe1 N4 C15 -89.4(2) . . . . no
N9 Fe1 N4 C18 84.79(19) . . . . no
N10 Fe1 N4 C15 92.1(2) . . . . no
N10 Fe1 N4 C18 -93.63(19) . . . . no
O1_1 S1_1 C1_1 F3_1 67.5(7) . . . . no
O1_1 S1_1 C1_1 F1_1 -54.5(7) . . . . no
O2_1 S1_1 C1_1 F1_1 57.3(8) . . . . no
O3_1 S1_1 C1_1 F1_1 -178.9(6) . . . . no
O1_1 S1_1 C1_1 F2_1 -168.9(6) . . . . no
O2_1 S1_1 C1_1 F2_1 -57.2(7) . . . . no
O3_1 S1_1 C1_1 F2_1 66.7(7) . . . . no
O2_1 S1_1 C1_1 F3_1 179.2(6) . . . . no
O3_1 S1_1 C1_1 F3_1 -56.9(7) . . . . no
Fe1 N1 C1 N5 178.2(2) . . . . no
Fe1 N1 C19 C20 -177.85(17) . . . . no
Fe1 N1 C19 N7 5.6(3) . . . . no
C1 N1 C19 N7 -175.3(2) . . . . no
C19 N1 C1 N5 -1.0(4) . . . . no
C1 N1 C19 C20 1.3(3) . . . . no
C19 N1 C1 C2 177.1(2) . . . . no
Fe1 N1 C1 C2 -3.7(3) . . . . no
Fe1 N2 C2 N6 176.4(2) . . . . no
C2 N2 C9 C8 2.3(3) . . . . no
C9 N2 C2 C1 -178.3(2) . . . . no
Fe1 N2 C9 C8 -173.46(17) . . . . no
Fe1 N2 C9 N8 7.7(4) . . . . no
Fe1 N2 C2 C1 -2.0(3) . . . . no
C2 N2 C9 N8 -176.6(2) . . . . no
C9 N2 C2 N6 0.1(4) . . . . no
C10 N3 C13 C14 178.5(3) . . . . no
Fe1 N3 C10 N8 4.8(4) . . . . no
C10 N3 C13 C12 -0.7(3) . . . . no
C13 N3 C10 N8 -175.9(3) . . . . no
Fe1 N3 C13 C14 -2.3(4) . . . . no
C13 N3 C10 C11 16.4(4) . . . . no
Fe1 N3 C10 C11 -162.8(3) . . . . no
Fe1 N3 C13 C12 178.54(18) . . . . no
Fe1 N4 C15 C14 -2.7(4) . . . . no
Fe1 N4 C18 N7 8.9(4) . . . . no
C15 N4 C18 C17 8.8(3) . . . . no
C18 N4 C15 C16 5.8(3) . . . . no
Fe1 N4 C15 C16 -179.28(16) . . . . no
C18 N4 C15 C14 -177.6(2) . . . . no
Fe1 N4 C18 C17 -166.32(16) . . . . no
C15 N4 C18 N7 -176.0(2) . . . . no
C1 N5 C25 C20 0.5(3) . . . . no
C25 N5 C1 N1 0.1(4) . . . . no
C1 N5 C25 C24 177.6(2) . . . . no
C25 N5 C1 C2 -177.9(2) . . . . no
C2 N6 C3 C8 0.5(3) . . . . no
C3 N6 C2 N2 -1.5(4) . . . . no
C2 N6 C3 C4 -178.6(2) . . . . no
C3 N6 C2 C1 176.8(2) . . . . no
C19 N7 C18 C17 171.4(2) . . . . no
C19 N7 C18 N4 -3.4(4) . . . . no
C18 N7 C19 C20 179.1(2) . . . . no
C18 N7 C19 N1 -4.4(4) . . . . no
C10 N8 C9 N2 -3.5(4) . . . . no
C9 N8 C10 N3 -3.1(5) . . . . no
C10 N8 C9 C8 177.6(2) . . . . no
C9 N8 C10 C11 163.8(3) . . . . no
N5 C1 C2 N6 3.4(3) . . . . no
N1 C1 C2 N2 3.7(3) . . . . no
N5 C1 C2 N2 -178.0(2) . . . . no
N1 C1 C2 N6 -174.9(2) . . . . no
C4 C3 C8 C7 0.6(4) . . . . no
N6 C3 C4 C5 178.3(2) . . . . no
N6 C3 C8 C9 1.8(4) . . . . no
N6 C3 C8 C7 -178.4(2) . . . . no
C4 C3 C8 C9 -179.2(2) . . . . no
C8 C3 C4 C5 -0.8(4) . . . . no
C3 C4 C5 C6 0.6(4) . . . . no
C4 C5 C6 C7 -0.2(4) . . . . no
C5 C6 C7 C8 0.1(4) . . . . no
C6 C7 C8 C9 179.5(3) . . . . no
C6 C7 C8 C3 -0.3(4) . . . . no
C7 C8 C9 N8 -4.0(4) . . . . no
C3 C8 C9 N2 -3.2(4) . . . . no
C3 C8 C9 N8 175.8(2) . . . . no
C7 C8 C9 N2 177.1(2) . . . . no
N8 C10 C11 C12 167.2(3) . . . . no
N3 C10 C11 C27 94.4(4) . . . . no
N8 C10 C11 C26 44.1(7) . . . . no
N8 C10 C11 C27 -74.8(5) . . . . no
N3 C10 C11 C12 -23.6(4) . . . . no
N3 C10 C11 C26 -146.8(5) . . . . no
C10 C11 C12 C28 -94.2(5) . . . . no
C10 C11 C12 C13 20.8(4) . . . . no
C27 C11 C12 C28 151.5(5) . . . . no
C27 C11 C12 C29 27.4(6) . . . . no
C10 C11 C12 C29 141.7(5) . . . . no
C26 C11 C12 C13 141.1(6) . . . . no
C27 C11 C12 C13 -93.5(4) . . . . no
C26 C11 C12 C29 -98.1(7) . . . . no
C26 C11 C12 C28 26.1(8) . . . . no
C29 C12 C13 C14 47.1(5) . . . . no
C28 C12 C13 N3 104.7(4) . . . . no
C11 C12 C13 N3 -13.9(4) . . . . no
C11 C12 C13 C14 166.9(3) . . . . no
C29 C12 C13 N3 -133.7(4) . . . . no
C28 C12 C13 C14 -74.4(5) . . . . no
N3 C13 C14 C15 -0.1(4) . . . . no
C12 C13 C14 C15 179.0(3) . . . . no
C13 C14 C15 N4 2.8(4) . . . . no
C13 C14 C15 C16 178.9(3) . . . . no
N4 C15 C16 C17 -16.9(3) . . . . no
N4 C15 C16 C31 100.5(3) . . . . no
C14 C15 C16 C17 166.5(2) . . . . no
C14 C15 C16 C30 43.7(4) . . . . no
C14 C15 C16 C31 -76.1(3) . . . . no
N4 C15 C16 C30 -139.8(2) . . . . no
C15 C16 C17 C18 19.8(2) . . . . no
C15 C16 C17 C32 -91.9(2) . . . . no
C15 C16 C17 C33 142.5(2) . . . . no
C31 C16 C17 C33 28.7(3) . . . . no
C30 C16 C17 C32 30.0(3) . . . . no
C30 C16 C17 C33 -95.6(3) . . . . no
C31 C16 C17 C18 -94.1(2) . . . . no
C31 C16 C17 C32 154.2(2) . . . . no
C30 C16 C17 C18 141.7(2) . . . . no
C16 C17 C18 N4 -18.7(3) . . . . no
C16 C17 C18 N7 165.6(2) . . . . no
C32 C17 C18 N4 97.9(2) . . . . no
C32 C17 C18 N7 -77.7(3) . . . . no
C33 C17 C18 N4 -143.3(2) . . . . no
C33 C17 C18 N7 41.1(3) . . . . no
N7 C19 C20 C25 176.1(2) . . . . no
N1 C19 C20 C21 -177.6(2) . . . . no
N1 C19 C20 C25 -0.7(3) . . . . no
N7 C19 C20 C21 -0.9(4) . . . . no
C19 C20 C21 C22 176.0(2) . . . . no
C25 C20 C21 C22 -0.8(4) . . . . no
C19 C20 C25 N5 -0.2(4) . . . . no
C21 C20 C25 C24 -0.2(4) . . . . no
C19 C20 C25 C24 -177.2(2) . . . . no
C21 C20 C25 N5 176.9(2) . . . . no
C20 C21 C22 C23 1.0(4) . . . . no
C21 C22 C23 C24 -0.1(4) . . . . no
C22 C23 C24 C25 -0.9(4) . . . . no
C23 C24 C25 N5 -176.1(2) . . . . no
C23 C24 C25 C20 1.0(4) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C4 H4 O2_1 0.9500 2.5800 3.493(9) 161.00 3_666 yes
C4 H4 O2_3 0.9500 2.4800 3.386(18) 160.00 3_666 yes
C4 H4 O3_4 0.9500 2.4400 3.35(3) 160.00 3_666 yes
C5 H5 O3_3 0.9500 2.5000 3.285(17) 140.00 3_666 yes
C28 H28A F2_1 0.9800 2.5300 3.504(11) 175.00 2_656 yes
C30 H30A F2_3 0.9800 2.3600 3.029(10) 125.00 4_555 yes
C31 H31A O2_1 0.9800 2.4200 3.384(9) 169.00 . yes
C35 H35B F2_1 0.9800 2.5500 3.251(7) 129.00 2_656 yes
C35 H35B O2_1 0.9800 2.4900 3.407(10) 156.00 2_656 yes
C35 H35B O2_3 0.9800 2.4700 3.409(17) 161.00 2_656 yes
C35 H35B O1_4 0.9800 2.6000 3.45(2) 145.00 2_656 yes
C35 H35B O3_4 0.9800 2.5800 3.51(4) 158.00 2_656 yes
C37 H37B O2_3 0.9800 2.3300 3.173(16) 144.00 . yes
C37 H37B O3_4 0.9800 2.5300 3.34(4) 140.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
