# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_422_sq
_database_code_depnum_ccdc_archive 'CCDC 1953146'
_audit_update_record             
;
2019-09-12 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C432 H480 Fe8 N72 O48 [+ anion] [+ solvent]'
_chemical_formula_sum            'C432 H480 F0 Fe8 N72 O48 S0'
_chemical_formula_weight         7895.65

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'

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

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

_cell_length_a                   34.9266(13)
_cell_length_b                   34.9266(13)
_cell_length_c                   25.815(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     31491(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    172(2)
_cell_measurement_reflns_used    7130
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      21.56

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.833
_exptl_crystal_F_000             8336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    0.230
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5022
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      172(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34627
_diffrn_reflns_av_unetI/netI     0.1477
_diffrn_reflns_av_R_equivalents  0.1347
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.702
_diffrn_reflns_theta_max         23.273
_diffrn_reflns_theta_full        23.273
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             11092
_reflns_number_gt                4982
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.976

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  'Diamond 3'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0993P)²+4.9627P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1558 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(2)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         11092
_refine_ls_number_parameters     723
_refine_ls_number_restraints     404
_refine_ls_R_factor_all          0.2090
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.2615
_refine_ls_wR_factor_gt          0.2043
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.3637(4) 0.6368(4) 0.7620(6) 0.078(4) Uani 1 1 d . . . . .
H1AA H 0.3500 0.6506 0.7877 0.094 Uiso 1 1 calc R U . . .
C2A C 0.3487(5) 0.6344(4) 0.7098(7) 0.082(4) Uani 1 1 d . . . . .
C3A C 0.3681(5) 0.6143(4) 0.6746(6) 0.080(4) Uani 1 1 d . . . . .
H3AA H 0.3586 0.6127 0.6402 0.095 Uiso 1 1 calc R U . . .
C4A C 0.4019(5) 0.5955(4) 0.6870(8) 0.091(5) Uani 1 1 d . . . . .
H4AA H 0.4131 0.5795 0.6614 0.109 Uiso 1 1 calc R U . . .
C5A C 0.2989(4) 0.6591(4) 0.6552(5) 0.068(4) Uani 1 1 d . . . . .
H5AA H 0.2933 0.6867 0.6512 0.082 Uiso 1 1 calc R U . . .
H5AB H 0.3183 0.6517 0.6291 0.082 Uiso 1 1 calc R U . . .
C6A C 0.2636(4) 0.6365(4) 0.6476(5) 0.073(4) Uani 1 1 d . . . . .
H6AA H 0.2460 0.6418 0.6767 0.088 Uiso 1 1 calc R U . . .
H6AB H 0.2510 0.6453 0.6154 0.088 Uiso 1 1 calc R U . . .
C7A C 0.2636(4) 0.5698(5) 0.6856(6) 0.070(4) Uani 1 1 d . . . . .
C8A C 0.2865(4) 0.5740(5) 0.6058(6) 0.082(5) Uani 1 1 d . . . . .
H8AA H 0.2960 0.5830 0.5735 0.098 Uiso 1 1 calc R U . . .
C9A C 0.2869(4) 0.5363(3) 0.6238(5) 0.059(3) Uani 1 1 d . . . . .
H9AA H 0.2956 0.5147 0.6047 0.070 Uiso 1 1 calc R U . . .
C10A C 0.2482(4) 0.5776(5) 0.7366(5) 0.075(4) Uani 1 1 d . . . . .
H10A H 0.2413 0.6020 0.7501 0.090 Uiso 1 1 calc R U . . .
C2B C 0.3983(4) 0.6189(5) 0.7747(7) 0.091(5) Uani 1 1 d . . . . .
C3B C 0.4189(5) 0.5984(4) 0.7305(8) 0.083(5) Uani 1 1 d . . . . .
H3BA H 0.4438 0.5881 0.7353 0.100 Uiso 1 1 calc R U . . .
C5B C 0.4388(6) 0.6027(6) 0.8482(8) 0.128(7) Uani 1 1 d . . . . .
H5BA H 0.4449 0.5823 0.8229 0.153 Uiso 1 1 calc R U . . .
H5BB H 0.4290 0.5903 0.8800 0.153 Uiso 1 1 calc R U . . .
C6B C 0.4728(6) 0.6228(6) 0.8604(7) 0.127(7) Uani 1 1 d . . . . .
H6BA H 0.4919 0.6044 0.8739 0.152 Uiso 1 1 calc R U . . .
H6BB H 0.4673 0.6414 0.8883 0.152 Uiso 1 1 calc R U . . .
C7B C 0.4832(4) 0.6810(4) 0.7980(5) 0.063(4) Uani 1 1 d . . . . .
C8B C 0.5153(5) 0.6255(5) 0.7785(8) 0.102(6) Uani 1 1 d . . . . .
H8BA H 0.5237 0.5997 0.7789 0.122 Uiso 1 1 calc R U . . .
C9B C 0.5226(4) 0.6516(4) 0.7475(6) 0.063(4) Uani 1 1 d . . . . .
H9BA H 0.5404 0.6483 0.7200 0.076 Uiso 1 1 calc R U . . .
C10B C 0.4602(4) 0.7111(5) 0.8151(6) 0.077(4) Uani 1 1 d . . . . .
H10B H 0.4437 0.7098 0.8443 0.093 Uiso 1 1 calc R U . . .
C11B C 0.4389(4) 0.7743(5) 0.7995(6) 0.092(5) Uani 1 1 d . . . . .
H11A H 0.4538 0.7977 0.7904 0.111 Uiso 1 1 calc R U . . .
C12B C 0.4047(4) 0.7742(5) 0.7652(7) 0.078(4) Uani 1 1 d . . . . .
C13B C 0.3937(5) 0.8076(5) 0.7433(6) 0.081(4) Uani 1 1 d . . . . .
H13A H 0.4083 0.8302 0.7486 0.098 Uiso 1 1 calc R U . . .
C14B C 0.3600(5) 0.8087(5) 0.7121(7) 0.095(5) Uani 1 1 d . . . . .
H14A H 0.3514 0.8324 0.6984 0.114 Uiso 1 1 calc R U . . .
C15B C 0.3400(5) 0.7761(5) 0.7017(7) 0.084(5) Uani 1 1 d . . . . .
C16B C 0.3510(4) 0.7425(5) 0.7261(6) 0.080(4) Uani 1 1 d . . . . .
H16A H 0.3369 0.7195 0.7212 0.097 Uiso 1 1 calc R U . . .
C17B C 0.3833(4) 0.7432(5) 0.7581(6) 0.078(4) Uani 1 1 d . . . . .
H17A H 0.3903 0.7203 0.7756 0.093 Uiso 1 1 calc R U . . .
C18B C 0.2990(7) 0.8064(10) 0.6493(12) 0.193(13) Uani 1 1 d . . . . .
H18A H 0.2763 0.8019 0.6280 0.289 Uiso 1 1 calc R U . . .
H18B H 0.2931 0.8254 0.6760 0.289 Uiso 1 1 calc R U . . .
H18C H 0.3199 0.8158 0.6275 0.289 Uiso 1 1 calc R U . . .
C19B C 0.4289(6) 0.7779(6) 0.8571(8) 0.138(7) Uani 1 1 d . . . . .
H19A H 0.4525 0.7777 0.8776 0.207 Uiso 1 1 calc R U . . .
H19B H 0.4151 0.8019 0.8630 0.207 Uiso 1 1 calc R U . . .
H19C H 0.4128 0.7562 0.8675 0.207 Uiso 1 1 calc R U . . .
C1C C 0.2297(5) 0.5000 0.5000 0.071(5) Uani 1 2 d S T P . .
H1C H 0.2025 0.5000 0.5000 0.085 Uiso 1 2 calc R U P . .
C2C C 0.2493(5) 0.4675(4) 0.5154(6) 0.079(5) Uani 1 1 d . . . . .
C3C C 0.2877(5) 0.4684(4) 0.5161(5) 0.079(4) Uani 1 1 d . . . . .
H3CA H 0.3019 0.4468 0.5279 0.094 Uiso 1 1 calc R U . . .
C4C C 0.3059(7) 0.5000 0.5000 0.087(6) Uani 1 2 d S T P . .
H4C H 0.3331 0.5000 0.5000 0.105 Uiso 1 2 calc R U P . .
C5C C 0.2394(5) 0.3997(4) 0.5361(5) 0.075(4) Uani 1 1 d . . . . .
H5CA H 0.2660 0.3992 0.5231 0.090 Uiso 1 1 calc R U . . .
H5CB H 0.2237 0.3820 0.5149 0.090 Uiso 1 1 calc R U . . .
C6C C 0.2379(5) 0.3884(4) 0.5932(5) 0.082(4) Uani 1 1 d . . . . .
H6CA H 0.2110 0.3897 0.6051 0.099 Uiso 1 1 calc R U . . .
H6CB H 0.2466 0.3616 0.5966 0.099 Uiso 1 1 calc R U . . .
C7C C 0.2488(4) 0.4426(4) 0.6594(7) 0.078(5) Uani 1 1 d . . . . .
C8C C 0.2976(5) 0.4105(4) 0.6335(6) 0.079(4) Uani 1 1 d . . . . .
H8CA H 0.3141 0.3931 0.6161 0.095 Uiso 1 1 calc R U . . .
C9C C 0.3104(4) 0.4391(4) 0.6719(6) 0.082(4) Uani 1 1 d . . . . .
H9CA H 0.3354 0.4432 0.6853 0.098 Uiso 1 1 calc R U . . .
C10C C 0.2112(4) 0.4580(4) 0.6648(5) 0.069(4) Uani 1 1 d . . . . .
H10C H 0.1886 0.4492 0.6480 0.083 Uiso 1 1 calc R U . . .
C11C C 0.1770(4) 0.5100(5) 0.7072(7) 0.094(5) Uani 1 1 d . . . . .
H11B H 0.1769 0.5193 0.7438 0.113 Uiso 1 1 calc R U . . .
C12C C 0.1772(4) 0.5434(5) 0.6710(7) 0.077(4) Uani 1 1 d . . . . .
C13C C 0.1658(5) 0.5790(6) 0.6870(7) 0.091(5) Uani 1 1 d . . . . .
H13B H 0.1607 0.5825 0.7228 0.110 Uiso 1 1 calc R U . . .
C14C C 0.1613(5) 0.6085(6) 0.6561(9) 0.110(6) Uani 1 1 d . . . . .
H14B H 0.1501 0.6312 0.6696 0.132 Uiso 1 1 calc R U . . .
C15C C 0.1718(5) 0.6080(6) 0.6069(12) 0.124(7) Uani 1 1 d . . . . .
C16C C 0.1827(4) 0.5684(5) 0.5854(7) 0.091(5) Uani 1 1 d . . . . .
H16B H 0.1867 0.5653 0.5492 0.109 Uiso 1 1 calc R U . . .
C17C C 0.1862(4) 0.5404(5) 0.6149(6) 0.074(4) Uani 1 1 d . . . . .
H17B H 0.1949 0.5166 0.6013 0.088 Uiso 1 1 calc R U . . .
C18C C 0.1611(8) 0.6692(7) 0.5882(10) 0.164(9) Uani 1 1 d . . . . .
H18D H 0.1636 0.6905 0.5636 0.246 Uiso 1 1 calc R U . . .
H18E H 0.1340 0.6645 0.5953 0.246 Uiso 1 1 calc R U . . .
H18F H 0.1743 0.6758 0.6205 0.246 Uiso 1 1 calc R U . . .
C19C C 0.1406(4) 0.4863(5) 0.6970(7) 0.118(7) Uani 1 1 d . . . . .
H19D H 0.1401 0.4642 0.7205 0.177 Uiso 1 1 calc R U . . .
H19E H 0.1180 0.5023 0.7031 0.177 Uiso 1 1 calc R U . . .
H19F H 0.1407 0.4773 0.6611 0.177 Uiso 1 1 calc R U . . .
Fe1 Fe 0.26293(4) 0.49909(6) 0.72704(6) 0.0585(5) Uani 1 1 d . . . . .
N1A N 0.2723(3) 0.5354(3) 0.6748(4) 0.058(3) Uani 1 1 d . . . . .
N2A N 0.2697(3) 0.5959(3) 0.6442(4) 0.062(3) Uani 1 1 d . . . . .
N3A N 0.2456(3) 0.5447(3) 0.7605(4) 0.065(3) Uani 1 1 d D . . . .
N1B N 0.5034(4) 0.6856(3) 0.7554(4) 0.076(3) Uani 1 1 d . . . . .
N2B N 0.4908(4) 0.6449(5) 0.8129(6) 0.105(4) Uani 1 1 d . . . . .
N3B N 0.4643(3) 0.7405(4) 0.7868(4) 0.071(3) Uani 1 1 d . . . . .
N1C N 0.2778(3) 0.4578(3) 0.6831(4) 0.055(3) Uani 1 1 d . . . . .
N2C N 0.2611(4) 0.4122(3) 0.6267(4) 0.065(3) Uani 1 1 d . . . . .
N3C N 0.2137(3) 0.4866(3) 0.6973(4) 0.066(3) Uani 1 1 d . . . . .
O1A O 0.3138(3) 0.6513(3) 0.7085(4) 0.079(3) Uani 1 1 d . . . . .
O1B O 0.4098(4) 0.6262(4) 0.8274(5) 0.131(4) Uani 1 1 d . . . . .
O2B O 0.3098(4) 0.7728(4) 0.6724(5) 0.105(4) Uani 1 1 d . . . . .
O1C O 0.2237(3) 0.4387(3) 0.5338(4) 0.098(3) Uani 1 1 d . . . . .
O2C O 0.1771(4) 0.6373(5) 0.5675(6) 0.132(5) Uani 1 1 d . . . . .
C11A C 0.2301(10) 0.5499(17) 0.8159(8) 0.095(8) Uani 0.416(18) 1 d D U P A 1
H11C H 0.2156 0.5258 0.8229 0.115 Uiso 0.416(18) 1 calc R U P A 1
C12A C 0.2609(9) 0.5506(12) 0.8567(8) 0.107(7) Uani 0.416(18) 1 d D U P A 1
C13A C 0.2947(11) 0.5690(16) 0.8485(13) 0.104(8) Uani 0.416(18) 1 d D U P A 1
H13C H 0.2986 0.5832 0.8175 0.125 Uiso 0.416(18) 1 calc R U P A 1
C14A C 0.3251(12) 0.5669(16) 0.8873(13) 0.124(8) Uani 0.416(18) 1 d D U P A 1
H14C H 0.3500 0.5766 0.8806 0.149 Uiso 0.416(18) 1 calc R U P A 1
C15A C 0.3163(11) 0.5504(15) 0.9335(13) 0.138(8) Uani 0.416(18) 1 d D U P A 1
C16A C 0.2812(11) 0.5333(13) 0.9421(12) 0.131(9) Uani 0.416(18) 1 d D U P A 1
H16C H 0.2761 0.5224 0.9751 0.157 Uiso 0.416(18) 1 calc R U P A 1
C17A C 0.2524(11) 0.5317(13) 0.9026(11) 0.116(9) Uani 0.416(18) 1 d D U P A 1
H17C H 0.2290 0.5184 0.9075 0.139 Uiso 0.416(18) 1 calc R U P A 1
O2A O 0.3418(11) 0.5496(11) 0.9739(13) 0.169(8) Uani 0.416(18) 1 d D U P A 1
C18A C 0.3707(17) 0.5789(18) 0.967(3) 0.182(15) Uani 0.416(18) 1 d D U P A 1
H18G H 0.3887 0.5781 0.9961 0.273 Uiso 0.416(18) 1 calc R U P A 1
H18H H 0.3845 0.5743 0.9346 0.273 Uiso 0.416(18) 1 calc R U P A 1
H18I H 0.3584 0.6041 0.9658 0.273 Uiso 0.416(18) 1 calc R U P A 1
C19A C 0.1998(17) 0.582(3) 0.8231(19) 0.105(14) Uani 0.416(18) 1 d D U P A 1
H19G H 0.1805 0.5807 0.7956 0.157 Uiso 0.416(18) 1 calc R U P A 1
H19H H 0.1873 0.5796 0.8569 0.157 Uiso 0.416(18) 1 calc R U P A 1
H19I H 0.2125 0.6074 0.8213 0.157 Uiso 0.416(18) 1 calc R U P A 1
C11Z C 0.2375(7) 0.5460(12) 0.8204(7) 0.095(7) Uani 0.584(18) 1 d D U P A 2
H11D H 0.2248 0.5214 0.8301 0.114 Uiso 0.584(18) 1 calc R U P A 2
C12Z C 0.2735(7) 0.5496(9) 0.8527(7) 0.091(6) Uani 0.584(18) 1 d D U P A 2
C13Z C 0.3024(8) 0.5733(11) 0.8379(11) 0.101(7) Uani 0.584(18) 1 d D U P A 2
H13D H 0.3001 0.5885 0.8076 0.122 Uiso 0.584(18) 1 calc R U P A 2
C14Z C 0.3367(9) 0.5749(11) 0.8690(10) 0.115(7) Uani 0.584(18) 1 d D U P A 2
H14D H 0.3580 0.5895 0.8574 0.137 Uiso 0.584(18) 1 calc R U P A 2
C15Z C 0.3388(9) 0.5554(10) 0.9154(11) 0.136(8) Uani 0.584(18) 1 d D U P A 2
C16Z C 0.3097(9) 0.5329(11) 0.9308(11) 0.140(8) Uani 0.584(18) 1 d D U P A 2
H16D H 0.3117 0.5188 0.9621 0.168 Uiso 0.584(18) 1 calc R U P A 2
C17Z C 0.2750(9) 0.5302(10) 0.8995(9) 0.129(7) Uani 0.584(18) 1 d D U P A 2
H17E H 0.2538 0.5154 0.9110 0.154 Uiso 0.584(18) 1 calc R U P A 2
O2Z O 0.3732(9) 0.5575(10) 0.9421(11) 0.191(10) Uani 0.584(18) 1 d D U P A 2
C18Z C 0.3764(15) 0.5483(16) 0.9935(14) 0.228(16) Uani 0.584(18) 1 d D U P A 2
H18J H 0.4030 0.5516 1.0047 0.343 Uiso 0.584(18) 1 calc R U P A 2
H18K H 0.3597 0.5650 1.0139 0.343 Uiso 0.584(18) 1 calc R U P A 2
H18L H 0.3687 0.5215 0.9986 0.343 Uiso 0.584(18) 1 calc R U P A 2
C19Z C 0.2085(12) 0.580(2) 0.8345(13) 0.110(11) Uani 0.584(18) 1 d D U P A 2
H19J H 0.1853 0.5777 0.8135 0.165 Uiso 0.584(18) 1 calc R U P A 2
H19K H 0.2018 0.5787 0.8713 0.165 Uiso 0.584(18) 1 calc R U P A 2
H19L H 0.2208 0.6048 0.8273 0.165 Uiso 0.584(18) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2B 1.399(19) . ?
C1A C2A 1.447(19) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.335(19) . ?
C2A O1A 1.356(16) . ?
C3A C4A 1.39(2) . ?
C3A H3AA 0.9500 . ?
C4A C3B 1.273(19) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.476(18) . ?
C5A O1A 1.494(15) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A N2A 1.437(16) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A N1A 1.270(15) . ?
C7A N2A 1.420(16) . ?
C7A C10A 1.448(18) . ?
C8A N2A 1.383(16) . ?
C8A C9A 1.398(18) . ?
C8A H8AA 0.9500 . ?
C9A N1A 1.414(15) . ?
C9A H9AA 0.9500 . ?
C10A N3A 1.308(16) . ?
C10A H10A 0.9500 . ?
C2B O1B 1.44(2) . ?
C2B C3B 1.53(2) . ?
C3B H3BA 0.9500 . ?
C5B O1B 1.41(2) . ?
C5B C6B 1.41(2) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B N2B 1.58(2) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B N1B 1.316(16) . ?
C7B N2B 1.345(17) . ?
C7B C10B 1.395(19) . ?
C8B C9B 1.238(19) . ?
C8B N2B 1.405(19) . ?
C8B H8BA 0.9500 . ?
C9B N1B 1.379(16) . ?
C9B H9BA 0.9500 . ?
C10B N3B 1.266(16) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.49(2) . ?
C11B N3B 1.513(18) . ?
C11B C19B 1.53(2) . ?
C11B H11A 1.0000 . ?
C12B C17B 1.328(19) . ?
C12B C13B 1.354(19) . ?
C13B C14B 1.42(2) . ?
C13B H13A 0.9500 . ?
C14B C15B 1.36(2) . ?
C14B H14A 0.9500 . ?
C15B O2B 1.30(2) . ?
C15B C16B 1.39(2) . ?
C16B C17B 1.398(19) . ?
C16B H16A 0.9500 . ?
C17B H17A 0.9500 . ?
C18B O2B 1.37(3) . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C1C C2C 1.384(16) . ?
C1C C2C 1.384(16) 6_566 ?
C1C H1C 0.9500 . ?
C2C C3C 1.343(19) . ?
C2C O1C 1.427(17) . ?
C3C C4C 1.341(18) . ?
C3C H3CA 0.9500 . ?
C4C C3C 1.341(18) 6_566 ?
C4C H4C 0.9500 . ?
C5C O1C 1.467(16) . ?
C5C C6C 1.527(17) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C6C N2C 1.449(17) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C7C N1C 1.300(16) . ?
C7C N2C 1.423(18) . ?
C7C C10C 1.425(18) . ?
C8C N2C 1.287(17) . ?
C8C C9C 1.477(19) . ?
C8C H8CA 0.9500 . ?
C9C N1C 1.345(15) . ?
C9C H9CA 0.9500 . ?
C10C N3C 1.306(15) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.50(2) . ?
C11C C19C 1.54(2) . ?
C11C N3C 1.542(17) . ?
C11C H11B 1.0000 . ?
C12C C13C 1.37(2) . ?
C12C C17C 1.49(2) . ?
C13C C14C 1.31(2) . ?
C13C H13B 0.9500 . ?
C14C C15C 1.32(3) . ?
C14C H14B 0.9500 . ?
C15C O2C 1.45(3) . ?
C15C C16C 1.54(2) . ?
C16C C17C 1.248(19) . ?
C16C H16B 0.9500 . ?
C17C H17B 0.9500 . ?
C18C O2C 1.36(2) . ?
C18C H18D 0.9800 . ?
C18C H18E 0.9800 . ?
C18C H18F 0.9800 . ?
C19C H19D 0.9800 . ?
C19C H19E 0.9800 . ?
C19C H19F 0.9800 . ?
Fe1 N1A 1.879(10) . ?
Fe1 N1C 1.906(10) . ?
Fe1 N3A 1.911(10) . ?
Fe1 N3C 1.932(11) . ?
Fe1 N1B 1.948(11) 3_655 ?
Fe1 N3B 1.969(11) 3_655 ?
N3A C11A 1.54(2) . ?
N3A C11Z 1.57(2) . ?
N1B Fe1 1.948(11) 4_565 ?
N3B Fe1 1.969(11) 4_565 ?
C11A C12A 1.51(2) . ?
C11A C19A 1.56(2) . ?
C11A H11C 1.0000 . ?
C12A C13A 1.36(2) . ?
C12A C17A 1.39(2) . ?
C13A C14A 1.46(3) . ?
C13A H13C 0.9500 . ?
C14A C15A 1.36(2) . ?
C14A H14C 0.9500 . ?
C15A O2A 1.37(2) . ?
C15A C16A 1.38(2) . ?
C16A C17A 1.43(3) . ?
C16A H16C 0.9500 . ?
C17A H17C 0.9500 . ?
O2A C18A 1.45(3) . ?
C18A H18G 0.9800 . ?
C18A H18H 0.9800 . ?
C18A H18I 0.9800 . ?
C19A H19G 0.9800 . ?
C19A H19H 0.9800 . ?
C19A H19I 0.9800 . ?
C11Z C12Z 1.51(2) . ?
C11Z C19Z 1.60(2) . ?
C11Z H11D 1.0000 . ?
C12Z C13Z 1.36(2) . ?
C12Z C17Z 1.39(2) . ?
C13Z C14Z 1.44(2) . ?
C13Z H13D 0.9500 . ?
C14Z C15Z 1.38(2) . ?
C14Z H14D 0.9500 . ?
C15Z C16Z 1.35(2) . ?
C15Z O2Z 1.39(2) . ?
C16Z C17Z 1.46(3) . ?
C16Z H16D 0.9500 . ?
C17Z H17E 0.9500 . ?
O2Z C18Z 1.37(2) . ?
C18Z H18J 0.9800 . ?
C18Z H18K 0.9800 . ?
C18Z H18L 0.9800 . ?
C19Z H19J 0.9800 . ?
C19Z H19K 0.9800 . ?
C19Z H19L 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
C2B C1A C2A 120.3(14) . . ?
C2B C1A H1AA 119.9 . . ?
C2A C1A H1AA 119.9 . . ?
C3A C2A O1A 132.0(15) . . ?
C3A C2A C1A 118.7(15) . . ?
O1A C2A C1A 108.9(14) . . ?
C2A C3A C4A 121.6(16) . . ?
C2A C3A H3AA 119.2 . . ?
C4A C3A H3AA 119.2 . . ?
C3B C4A C3A 124.1(17) . . ?
C3B C4A H4AA 117.9 . . ?
C3A C4A H4AA 117.9 . . ?
C6A C5A O1A 108.5(10) . . ?
C6A C5A H5AA 110.0 . . ?
O1A C5A H5AA 110.0 . . ?
C6A C5A H5AB 110.0 . . ?
O1A C5A H5AB 110.0 . . ?
H5AA C5A H5AB 108.4 . . ?
N2A C6A C5A 114.4(12) . . ?
N2A C6A H6AA 108.7 . . ?
C5A C6A H6AA 108.7 . . ?
N2A C6A H6AB 108.7 . . ?
C5A C6A H6AB 108.7 . . ?
H6AA C6A H6AB 107.6 . . ?
N1A C7A N2A 114.0(13) . . ?
N1A C7A C10A 117.8(14) . . ?
N2A C7A C10A 128.2(14) . . ?
N2A C8A C9A 106.8(12) . . ?
N2A C8A H8AA 126.6 . . ?
C9A C8A H8AA 126.6 . . ?
C8A C9A N1A 108.9(11) . . ?
C8A C9A H9AA 125.5 . . ?
N1A C9A H9AA 125.5 . . ?
N3A C10A C7A 106.8(13) . . ?
N3A C10A H10A 126.6 . . ?
C7A C10A H10A 126.6 . . ?
C1A C2B O1B 112.4(15) . . ?
C1A C2B C3B 116.2(15) . . ?
O1B C2B C3B 131.1(15) . . ?
C4A C3B C2B 118.5(15) . . ?
C4A C3B H3BA 120.7 . . ?
C2B C3B H3BA 120.7 . . ?
O1B C5B C6B 113.7(17) . . ?
O1B C5B H5BA 108.8 . . ?
C6B C5B H5BA 108.8 . . ?
O1B C5B H5BB 108.8 . . ?
C6B C5B H5BB 108.8 . . ?
H5BA C5B H5BB 107.7 . . ?
C5B C6B N2B 113.8(16) . . ?
C5B C6B H6BA 108.8 . . ?
N2B C6B H6BA 108.8 . . ?
C5B C6B H6BB 108.8 . . ?
N2B C6B H6BB 108.8 . . ?
H6BA C6B H6BB 107.7 . . ?
N1B C7B N2B 104.1(13) . . ?
N1B C7B C10B 118.9(14) . . ?
N2B C7B C10B 137.0(15) . . ?
C9B C8B N2B 100.3(16) . . ?
C9B C8B H8BA 129.9 . . ?
N2B C8B H8BA 129.9 . . ?
C8B C9B N1B 115.9(15) . . ?
C8B C9B H9BA 122.1 . . ?
N1B C9B H9BA 122.1 . . ?
N3B C10B C7B 111.2(13) . . ?
N3B C10B H10B 124.4 . . ?
C7B C10B H10B 124.4 . . ?
C12B C11B N3B 110.0(13) . . ?
C12B C11B C19B 113.3(14) . . ?
N3B C11B C19B 114.0(14) . . ?
C12B C11B H11A 106.3 . . ?
N3B C11B H11A 106.3 . . ?
C19B C11B H11A 106.3 . . ?
C17B C12B C13B 119.1(15) . . ?
C17B C12B C11B 122.3(16) . . ?
C13B C12B C11B 118.4(16) . . ?
C12B C13B C14B 119.5(15) . . ?
C12B C13B H13A 120.2 . . ?
C14B C13B H13A 120.2 . . ?
C15B C14B C13B 120.9(16) . . ?
C15B C14B H14A 119.6 . . ?
C13B C14B H14A 119.6 . . ?
O2B C15B C14B 127.1(17) . . ?
O2B C15B C16B 114.6(18) . . ?
C14B C15B C16B 118.3(18) . . ?
C15B C16B C17B 118.7(16) . . ?
C15B C16B H16A 120.7 . . ?
C17B C16B H16A 120.7 . . ?
C12B C17B C16B 123.2(15) . . ?
C12B C17B H17A 118.4 . . ?
C16B C17B H17A 118.4 . . ?
O2B C18B H18A 109.5 . . ?
O2B C18B H18B 109.5 . . ?
H18A C18B H18B 109.5 . . ?
O2B C18B H18C 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C11B C19B H19A 109.5 . . ?
C11B C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
C11B C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C2C C1C C2C 121(2) . 6_566 ?
C2C C1C H1C 119.6 . . ?
C2C C1C H1C 119.6 6_566 . ?
C3C C2C C1C 118.6(15) . . ?
C3C C2C O1C 129.6(14) . . ?
C1C C2C O1C 111.4(14) . . ?
C4C C3C C2C 119.3(16) . . ?
C4C C3C H3CA 120.4 . . ?
C2C C3C H3CA 120.4 . . ?
C3C C4C C3C 123(2) . 6_566 ?
C3C C4C H4C 118.3 . . ?
C3C C4C H4C 118.3 6_566 . ?
O1C C5C C6C 105.4(11) . . ?
O1C C5C H5CA 110.7 . . ?
C6C C5C H5CA 110.7 . . ?
O1C C5C H5CB 110.7 . . ?
C6C C5C H5CB 110.7 . . ?
H5CA C5C H5CB 108.8 . . ?
N2C C6C C5C 114.3(12) . . ?
N2C C6C H6CA 108.7 . . ?
C5C C6C H6CA 108.7 . . ?
N2C C6C H6CB 108.7 . . ?
C5C C6C H6CB 108.7 . . ?
H6CA C6C H6CB 107.6 . . ?
N1C C7C N2C 110.3(12) . . ?
N1C C7C C10C 121.3(15) . . ?
N2C C7C C10C 128.3(15) . . ?
N2C C8C C9C 111.0(14) . . ?
N2C C8C H8CA 124.5 . . ?
C9C C8C H8CA 124.5 . . ?
N1C C9C C8C 102.6(13) . . ?
N1C C9C H9CA 128.7 . . ?
C8C C9C H9CA 128.7 . . ?
N3C C10C C7C 106.8(13) . . ?
N3C C10C H10C 126.6 . . ?
C7C C10C H10C 126.6 . . ?
C12C C11C C19C 108.6(13) . . ?
C12C C11C N3C 107.8(12) . . ?
C19C C11C N3C 112.0(13) . . ?
C12C C11C H11B 109.5 . . ?
C19C C11C H11B 109.5 . . ?
N3C C11C H11B 109.5 . . ?
C13C C12C C17C 114.9(15) . . ?
C13C C12C C11C 121.3(16) . . ?
C17C C12C C11C 123.6(14) . . ?
C14C C13C C12C 124.3(17) . . ?
C14C C13C H13B 117.8 . . ?
C12C C13C H13B 117.8 . . ?
C13C C14C C15C 122.6(19) . . ?
C13C C14C H14B 118.7 . . ?
C15C C14C H14B 118.7 . . ?
C14C C15C O2C 134(2) . . ?
C14C C15C C16C 115(2) . . ?
O2C C15C C16C 110(2) . . ?
C17C C16C C15C 120.6(19) . . ?
C17C C16C H16B 119.7 . . ?
C15C C16C H16B 119.7 . . ?
C16C C17C C12C 121.3(16) . . ?
C16C C17C H17B 119.4 . . ?
C12C C17C H17B 119.4 . . ?
O2C C18C H18D 109.5 . . ?
O2C C18C H18E 109.5 . . ?
H18D C18C H18E 109.5 . . ?
O2C C18C H18F 109.5 . . ?
H18D C18C H18F 109.5 . . ?
H18E C18C H18F 109.5 . . ?
C11C C19C H19D 109.5 . . ?
C11C C19C H19E 109.5 . . ?
H19D C19C H19E 109.5 . . ?
C11C C19C H19F 109.5 . . ?
H19D C19C H19F 109.5 . . ?
H19E C19C H19F 109.5 . . ?
N1A Fe1 N1C 92.1(4) . . ?
N1A Fe1 N3A 79.4(5) . . ?
N1C Fe1 N3A 170.3(5) . . ?
N1A Fe1 N3C 91.3(5) . . ?
N1C Fe1 N3C 80.5(5) . . ?
N3A Fe1 N3C 94.9(5) . . ?
N1A Fe1 N1B 93.3(5) . 3_655 ?
N1C Fe1 N1B 91.7(5) . 3_655 ?
N3A Fe1 N1B 93.4(5) . 3_655 ?
N3C Fe1 N1B 171.1(5) . 3_655 ?
N1A Fe1 N3B 171.7(5) . 3_655 ?
N1C Fe1 N3B 90.9(4) . 3_655 ?
N3A Fe1 N3B 98.2(5) . 3_655 ?
N3C Fe1 N3B 96.8(5) . 3_655 ?
N1B Fe1 N3B 78.9(5) 3_655 3_655 ?
C7A N1A C9A 105.7(11) . . ?
C7A N1A Fe1 116.1(10) . . ?
C9A N1A Fe1 138.2(9) . . ?
C8A N2A C7A 104.4(12) . . ?
C8A N2A C6A 130.6(12) . . ?
C7A N2A C6A 124.5(12) . . ?
C10A N3A C11A 111(2) . . ?
C10A N3A C11Z 116.8(18) . . ?
C10A N3A Fe1 119.9(9) . . ?
C11A N3A Fe1 129(2) . . ?
C11Z N3A Fe1 121.7(16) . . ?
C7B N1B C9B 106.3(12) . . ?
C7B N1B Fe1 112.6(11) . 4_565 ?
C9B N1B Fe1 141.0(11) . 4_565 ?
C7B N2B C8B 113.1(15) . . ?
C7B N2B C6B 126.9(16) . . ?
C8B N2B C6B 119.7(17) . . ?
C10B N3B C11B 116.1(13) . . ?
C10B N3B Fe1 118.3(10) . 4_565 ?
C11B N3B Fe1 125.4(10) . 4_565 ?
C7C N1C C9C 111.1(12) . . ?
C7C N1C Fe1 112.1(10) . . ?
C9C N1C Fe1 136.7(10) . . ?
C8C N2C C7C 104.9(12) . . ?
C8C N2C C6C 127.4(13) . . ?
C7C N2C C6C 127.7(13) . . ?
C10C N3C C11C 117.0(12) . . ?
C10C N3C Fe1 119.2(10) . . ?
C11C N3C Fe1 123.7(9) . . ?
C2A O1A C5A 114.6(11) . . ?
C5B O1B C2B 117.1(16) . . ?
C15B O2B C18B 113.7(17) . . ?
C2C O1C C5C 115.8(12) . . ?
C18C O2C C15C 104.6(17) . . ?
C12A C11A N3A 113.6(16) . . ?
C12A C11A C19A 113(2) . . ?
N3A C11A C19A 116(2) . . ?
C12A C11A H11C 104.3 . . ?
N3A C11A H11C 104.3 . . ?
C19A C11A H11C 104.3 . . ?
C13A C12A C17A 123(2) . . ?
C13A C12A C11A 121.1(18) . . ?
C17A C12A C11A 115.9(18) . . ?
C12A C13A C14A 120(2) . . ?
C12A C13A H13C 120.1 . . ?
C14A C13A H13C 120.1 . . ?
C15A C14A C13A 117(2) . . ?
C15A C14A H14C 121.4 . . ?
C13A C14A H14C 121.4 . . ?
C14A C15A O2A 121.7(19) . . ?
C14A C15A C16A 122(3) . . ?
O2A C15A C16A 116.5(19) . . ?
C15A C16A C17A 122(2) . . ?
C15A C16A H16C 119.2 . . ?
C17A C16A H16C 119.2 . . ?
C12A C17A C16A 116(2) . . ?
C12A C17A H17C 122.0 . . ?
C16A C17A H17C 122.0 . . ?
C15A O2A C18A 110(3) . . ?
O2A C18A H18G 109.5 . . ?
O2A C18A H18H 109.5 . . ?
H18G C18A H18H 109.5 . . ?
O2A C18A H18I 109.5 . . ?
H18G C18A H18I 109.5 . . ?
H18H C18A H18I 109.5 . . ?
C11A C19A H19G 109.5 . . ?
C11A C19A H19H 109.5 . . ?
H19G C19A H19H 109.5 . . ?
C11A C19A H19I 109.5 . . ?
H19G C19A H19I 109.5 . . ?
H19H C19A H19I 109.5 . . ?
C12Z C11Z N3A 113.3(14) . . ?
C12Z C11Z C19Z 109.9(17) . . ?
N3A C11Z C19Z 110.9(17) . . ?
C12Z C11Z H11D 107.5 . . ?
N3A C11Z H11D 107.5 . . ?
C19Z C11Z H11D 107.5 . . ?
C13Z C12Z C17Z 121(2) . . ?
C13Z C12Z C11Z 120.8(16) . . ?
C17Z C12Z C11Z 118.1(16) . . ?
C12Z C13Z C14Z 119(2) . . ?
C12Z C13Z H13D 120.6 . . ?
C14Z C13Z H13D 120.6 . . ?
C15Z C14Z C13Z 121(2) . . ?
C15Z C14Z H14D 119.7 . . ?
C13Z C14Z H14D 119.7 . . ?
C16Z C15Z C14Z 120(2) . . ?
C16Z C15Z O2Z 122.6(18) . . ?
C14Z C15Z O2Z 117.0(18) . . ?
C15Z C16Z C17Z 120(2) . . ?
C15Z C16Z H16D 119.9 . . ?
C17Z C16Z H16D 119.9 . . ?
C12Z C17Z C16Z 119(2) . . ?
C12Z C17Z H17E 120.6 . . ?
C16Z C17Z H17E 120.6 . . ?
C18Z O2Z C15Z 123(3) . . ?
O2Z C18Z H18J 109.5 . . ?
O2Z C18Z H18K 109.5 . . ?
H18J C18Z H18K 109.5 . . ?
O2Z C18Z H18L 109.5 . . ?
H18J C18Z H18L 109.5 . . ?
H18K C18Z H18L 109.5 . . ?
C11Z C19Z H19J 109.5 . . ?
C11Z C19Z H19K 109.5 . . ?
H19J C19Z H19K 109.5 . . ?
C11Z C19Z H19L 109.5 . . ?
H19J C19Z H19L 109.5 . . ?
H19K C19Z H19L 109.5 . . ?

_refine_diff_density_max         0.462
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_2_sq
_database_code_depnum_ccdc_archive 'CCDC 1953147'
_audit_update_record             
;
2019-09-12 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C444 H504 Fe8 N72 O48, 4(C F3 O3 S) [+ anion] [+ solvent]'
_chemical_formula_sum            'C448 H504 F12 Fe8 N72 O60 S4'
_chemical_formula_weight         8660.24

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'

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

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

_cell_length_a                   35.1488(12)
_cell_length_b                   35.1488(12)
_cell_length_c                   25.6895(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     31738(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      23.33

_exptl_crystal_description       column
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.906
_exptl_crystal_F_000             9112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.249
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4174
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54857
_diffrn_reflns_av_unetI/netI     0.1173
_diffrn_reflns_av_R_equivalents  0.1485
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.946
_diffrn_reflns_theta_max         23.358
_diffrn_reflns_theta_full        23.358
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             11409
_reflns_number_gt                6365
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.983

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  'Diamond 3'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1428P)²+133.5132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1828 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(2)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         11409
_refine_ls_number_parameters     900
_refine_ls_number_restraints     1878
_refine_ls_R_factor_all          0.2017
_refine_ls_R_factor_gt           0.1143
_refine_ls_wR_factor_ref         0.3492
_refine_ls_wR_factor_gt          0.2729
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.2709(7) 1.0000 0.5000 0.073(6) Uani 1 2 d DS TU P . .
H1A H 0.2979 1.0000 0.5000 0.088 Uiso 1 2 calc R U P . .
C2A C 0.1950(7) 1.0000 0.5000 0.068(6) Uani 1 2 d DS TU P . .
C3A C 0.1526(7) 1.0000 0.5000 0.089(8) Uani 1 2 d DS TU P . .
H3A1 H 0.1433 1.0245 0.5131 0.134 Uiso 0.5 1 calc R U P . .
H3A2 H 0.1433 0.9961 0.4644 0.134 Uiso 0.5 1 calc R U P . .
H3A3 H 0.1433 0.9795 0.5224 0.134 Uiso 0.5 1 calc R U P . .
C4A C 0.2140(5) 0.9693(4) 0.4835(6) 0.064(5) Uani 1 1 d D U . . .
H4A H 0.2001 0.9474 0.4729 0.077 Uiso 1 1 calc R U . . .
C5A C 0.2529(5) 0.9684(4) 0.4816(7) 0.068(5) Uani 1 1 d D U . . .
C6A C 0.2601(9) 0.9004(5) 0.4637(8) 0.097(8) Uani 1 1 d . . . . .
H6A1 H 0.2747 0.8824 0.4856 0.116 Uiso 1 1 calc R U . . .
H6A2 H 0.2333 0.9006 0.4755 0.116 Uiso 1 1 calc R U . . .
C7A C 0.2628(7) 0.8898(6) 0.4074(8) 0.090(7) Uani 1 1 d . . . . .
H7A1 H 0.2896 0.8924 0.3964 0.108 Uiso 1 1 calc R U . . .
H7A2 H 0.2559 0.8626 0.4039 0.108 Uiso 1 1 calc R U . . .
C8A C 0.2509(5) 0.9433(5) 0.3416(8) 0.067(6) Uani 1 1 d . . . . .
C9A C 0.2000(5) 0.9099(5) 0.3657(7) 0.060(4) Uani 1 1 d . . . . .
H9A H 0.1828 0.8928 0.3822 0.073 Uiso 1 1 calc R U . . .
C10A C 0.1915(4) 0.9366(5) 0.3328(7) 0.053(5) Uani 1 1 d . . . . .
H10A H 0.1665 0.9413 0.3205 0.063 Uiso 1 1 calc R U . . .
C11A C 0.2882(5) 0.9570(6) 0.3335(6) 0.060(5) Uani 1 1 d . . . . .
H11A H 0.3107 0.9468 0.3484 0.073 Uiso 1 1 calc R U . . .
C1B C 0.1334(5) 0.8621(4) 0.2370(6) 0.066(4) Uani 1 1 d D U . . .
H1B H 0.1439 0.8474 0.2094 0.079 Uiso 1 1 calc R U . . .
C2B C 0.0967(5) 0.9014(5) 0.3142(6) 0.062(4) Uani 1 1 d D U . . .
C3B C 0.0787(6) 0.9245(6) 0.3569(9) 0.095(6) Uani 1 1 d . U . . .
H3B1 H 0.0783 0.9096 0.3891 0.143 Uiso 1 1 calc R U . . .
H3B2 H 0.0935 0.9478 0.3623 0.143 Uiso 1 1 calc R U . . .
H3B3 H 0.0526 0.9312 0.3470 0.143 Uiso 1 1 calc R U . . .
C4B C 0.0997(5) 0.9172(5) 0.2670(7) 0.068(5) Uani 1 1 d D U . . .
H4B H 0.0896 0.9419 0.2614 0.081 Uiso 1 1 calc R U . . .
C5B C 0.1178(5) 0.8980(5) 0.2249(7) 0.074(5) Uani 1 1 d D U . . .
C6B C 0.1003(7) 0.9407(8) 0.1554(8) 0.105(9) Uani 1 1 d . . . . .
H6B1 H 0.0865 0.9316 0.1242 0.126 Uiso 1 1 calc R U . . .
H6B2 H 0.0812 0.9479 0.1820 0.126 Uiso 1 1 calc R U . . .
C7B C 0.1231(6) 0.9746(6) 0.1414(7) 0.071(5) Uani 1 1 d . . . . .
H7B1 H 0.1430 0.9670 0.1162 0.085 Uiso 1 1 calc R U . . .
H7B2 H 0.1064 0.9935 0.1242 0.085 Uiso 1 1 calc R U . . .
C8B C 0.1790(5) 0.9840(4) 0.2040(5) 0.052(4) Uani 1 1 d . U . . .
C9B C 0.1237(6) 1.0146(5) 0.2184(8) 0.073(6) Uani 1 1 d . . . . .
H9B H 0.0981 1.0232 0.2174 0.088 Uiso 1 1 calc R U . . .
C10B C 0.1515(5) 1.0239(4) 0.2555(7) 0.053(4) Uani 1 1 d . . . . .
H10B H 0.1482 1.0408 0.2839 0.063 Uiso 1 1 calc R U . . .
C11B C 0.2095(5) 0.9606(4) 0.1838(7) 0.060(5) Uani 1 1 d . . . . .
H11B H 0.2078 0.9450 0.1537 0.072 Uiso 1 1 calc R U . . .
C12B C 0.2717(5) 0.9378(5) 0.1970(9) 0.077(6) Uani 1 1 d . . . . .
H12B H 0.2954 0.9525 0.2049 0.092 Uiso 1 1 calc R U . . .
C13B C 0.2747(7) 0.8403(5) 0.2968(9) 0.081(7) Uani 1 1 d . . . . .
C14B C 0.3076(5) 0.8620(6) 0.2839(9) 0.085(7) Uani 1 1 d . . . . .
H14B H 0.3318 0.8544 0.2964 0.102 Uiso 1 1 calc R U . . .
C15B C 0.3044(5) 0.8943(5) 0.2530(8) 0.067(5) Uani 1 1 d . . . . .
H15B H 0.3266 0.9090 0.2468 0.080 Uiso 1 1 calc R U . . .
C16B C 0.2721(5) 0.9055(5) 0.2318(9) 0.070(5) Uani 1 1 d . . . . .
C17B C 0.2402(6) 0.8828(5) 0.2419(8) 0.074(6) Uani 1 1 d . . . . .
H17B H 0.2167 0.8899 0.2265 0.089 Uiso 1 1 calc R U . . .
C18B C 0.2408(5) 0.8516(4) 0.2721(8) 0.062(5) Uani 1 1 d . . . . .
H18B H 0.2183 0.8372 0.2768 0.074 Uiso 1 1 calc R U . . .
C19B C 0.3049(9) 0.7959(6) 0.3491(9) 0.103(8) Uani 1 1 d . . . . .
H19A H 0.3000 0.7737 0.3712 0.155 Uiso 1 1 calc R U . . .
H19B H 0.3220 0.7887 0.3206 0.155 Uiso 1 1 calc R U . . .
H19C H 0.3166 0.8161 0.3699 0.155 Uiso 1 1 calc R U . . .
C20B C 0.2735(7) 0.9289(7) 0.1420(9) 0.107(8) Uani 1 1 d . . . . .
H20A H 0.2731 0.9525 0.1218 0.161 Uiso 1 1 calc R U . . .
H20B H 0.2971 0.9150 0.1346 0.161 Uiso 1 1 calc R U . . .
H20C H 0.2516 0.9131 0.1324 0.161 Uiso 1 1 calc R U . . .
C4C C 0.1152(5) 0.8670(5) 0.3248(7) 0.079(5) Uani 1 1 d D U . . .
H4C H 0.1144 0.8573 0.3593 0.094 Uiso 1 1 calc R U . . .
C5C C 0.1343(5) 0.8469(5) 0.2877(6) 0.059(4) Uani 1 1 d D U . . .
C6C C 0.1576(5) 0.7980(6) 0.3435(7) 0.063(5) Uani 1 1 d . . . . .
H6C1 H 0.1506 0.8174 0.3697 0.076 Uiso 1 1 calc R U . . .
H6C2 H 0.1850 0.7925 0.3473 0.076 Uiso 1 1 calc R U . . .
C7C C 0.1358(4) 0.7630(4) 0.3535(7) 0.058(5) Uani 1 1 d . . . . .
H7C1 H 0.1419 0.7441 0.3262 0.069 Uiso 1 1 calc R U . . .
H7C2 H 0.1439 0.7522 0.3874 0.069 Uiso 1 1 calc R U . . .
C8C C 0.0715(4) 0.7641(4) 0.3145(6) 0.046(4) Uani 1 1 d . . . . .
C9C C 0.0762(6) 0.7842(5) 0.3927(6) 0.065(5) Uani 1 1 d . U . . .
H9C H 0.0859 0.7924 0.4253 0.078 Uiso 1 1 calc R U . . .
C10C C 0.0376(5) 0.7860(5) 0.3747(5) 0.049(4) Uani 1 1 d . . . . .
H10C H 0.0166 0.7956 0.3940 0.058 Uiso 1 1 calc R U . . .
C11C C 0.0774(5) 0.7481(4) 0.2615(7) 0.056(5) Uani 1 1 d . . . . .
H11C H 0.1012 0.7397 0.2482 0.067 Uiso 1 1 calc R U . . .
Fe1 Fe 0.23598(5) 0.99895(7) 0.27205(8) 0.0468(6) Uani 1 1 d . . . . .
N1A N 0.2220(3) 0.9571(3) 0.3179(5) 0.047(3) Uani 1 1 d . . . . .
N2A N 0.2394(4) 0.9115(3) 0.3719(5) 0.050(3) Uani 1 1 d . . . . .
N3A N 0.2866(4) 0.9859(3) 0.3022(6) 0.061(4) Uani 1 1 d D . . . .
N1B N 0.1839(3) 1.0047(4) 0.2439(5) 0.053(3) Uani 1 1 d . . . . .
N2B N 0.1405(4) 0.9915(4) 0.1852(6) 0.067(4) Uani 1 1 d . . . . .
N3B N 0.2387(4) 0.9638(3) 0.2119(5) 0.057(4) Uani 1 1 d . . . . .
N1C N 0.0358(3) 0.7730(4) 0.3291(5) 0.052(4) Uani 1 1 d . . . . .
N2C N 0.0946(3) 0.7689(3) 0.3545(4) 0.041(3) Uani 1 1 d . . . . .
N3C N 0.0446(4) 0.7473(3) 0.2355(5) 0.050(3) Uani 1 1 d D . . . .
O1A O 0.2770(5) 0.9397(4) 0.4666(5) 0.091(5) Uani 1 1 d . . . . .
O1B O 0.1241(5) 0.9093(4) 0.1761(6) 0.092(4) Uani 1 1 d . . . . .
O2B O 0.2711(5) 0.8088(4) 0.3287(7) 0.105(5) Uani 1 1 d . . . . .
O1C O 0.1508(4) 0.8128(4) 0.2930(5) 0.071(3) Uani 1 1 d . . . . .
S1 S 0.3047(5) 0.1952(4) 0.2611(6) 0.093(5) Uani 0.5 1 d D U P A -5
O3 O 0.3391(6) 0.2141(8) 0.2501(12) 0.086(7) Uani 0.5 1 d D U P A -5
O4 O 0.3002(9) 0.1598(6) 0.2362(11) 0.090(8) Uani 0.5 1 d D U P A -5
O5 O 0.2929(7) 0.1963(7) 0.3136(8) 0.088(7) Uani 0.5 1 d D U P A -5
C21 C 0.2709(9) 0.2241(8) 0.2301(10) 0.089(8) Uani 0.5 1 d D U P A -5
F1 F 0.2353(5) 0.2102(7) 0.2387(11) 0.099(7) Uani 0.5 1 d D U P A -5
F2 F 0.2717(6) 0.2601(5) 0.2519(11) 0.095(7) Uani 0.5 1 d D U P A -5
F3 F 0.2765(7) 0.2278(7) 0.1795(8) 0.111(7) Uani 0.5 1 d D U P A -5
C12C C 0.0460(14) 0.7312(8) 0.1798(8) 0.086(6) Uani 0.456(17) 1 d D U P B 1
H12C H 0.0218 0.7167 0.1745 0.104 Uiso 0.456(17) 1 calc R U P B 1
C13C C 0.0478(7) 0.8168(9) 0.0627(11) 0.096(5) Uani 0.456(17) 1 d D U P B 1
C14C C 0.0290(9) 0.7826(9) 0.0549(11) 0.090(6) Uani 0.456(17) 1 d D U P B 1
H14C H 0.0160 0.7779 0.0231 0.107 Uiso 0.456(17) 1 calc R U P B 1
C15C C 0.0293(10) 0.7561(10) 0.0926(9) 0.093(6) Uani 0.456(17) 1 d D U P B 1
H15C H 0.0173 0.7323 0.0864 0.112 Uiso 0.456(17) 1 calc R U P B 1
C16C C 0.0464(11) 0.7625(9) 0.1400(8) 0.088(6) Uani 0.456(17) 1 d D U P B 1
C17C C 0.0659(12) 0.7956(9) 0.1471(12) 0.088(6) Uani 0.456(17) 1 d D U P B 1
H17C H 0.0794 0.7996 0.1787 0.106 Uiso 0.456(17) 1 calc R U P B 1
C18C C 0.0662(11) 0.8231(10) 0.1092(11) 0.094(6) Uani 0.456(17) 1 d D U P B 1
H18C H 0.0792 0.8464 0.1150 0.113 Uiso 0.456(17) 1 calc R U P B 1
O2C O 0.0483(9) 0.8424(8) 0.0245(10) 0.098(6) Uani 0.456(17) 1 d D U P B 1
C19C C 0.0677(17) 0.8755(13) 0.035(2) 0.112(9) Uani 0.456(17) 1 d D U P B 1
H19D H 0.0665 0.8925 0.0053 0.169 Uiso 0.456(17) 1 calc R U P B 1
H19E H 0.0561 0.8880 0.0657 0.169 Uiso 0.456(17) 1 calc R U P B 1
H19F H 0.0943 0.8695 0.0432 0.169 Uiso 0.456(17) 1 calc R U P B 1
C20C C 0.078(2) 0.7033(15) 0.1713(16) 0.091(10) Uani 0.456(17) 1 d D U P B 1
H20D H 0.0774 0.6833 0.1978 0.137 Uiso 0.456(17) 1 calc R U P B 1
H20E H 0.0762 0.6919 0.1366 0.137 Uiso 0.456(17) 1 calc R U P B 1
H20F H 0.1028 0.7168 0.1739 0.137 Uiso 0.456(17) 1 calc R U P B 1
C12X C 0.0476(12) 0.7392(7) 0.1758(7) 0.086(6) Uani 0.544(17) 1 d D U P B 2
H12X H 0.0237 0.7259 0.1652 0.104 Uiso 0.544(17) 1 calc R U P B 2
C13X C 0.0548(7) 0.8411(8) 0.0846(9) 0.089(6) Uani 0.544(17) 1 d D U P B 2
C14X C 0.0316(8) 0.8113(8) 0.0700(11) 0.093(5) Uani 0.544(17) 1 d D U P B 2
H14X H 0.0168 0.8133 0.0392 0.112 Uiso 0.544(17) 1 calc R U P B 2
C15X C 0.0297(9) 0.7793(9) 0.0993(9) 0.093(6) Uani 0.544(17) 1 d D U P B 2
H15X H 0.0140 0.7589 0.0879 0.111 Uiso 0.544(17) 1 calc R U P B 2
C16X C 0.0497(10) 0.7752(8) 0.1451(7) 0.085(5) Uani 0.544(17) 1 d D U P B 2
C17X C 0.0737(10) 0.8044(8) 0.1583(11) 0.089(6) Uani 0.544(17) 1 d D U P B 2
H17X H 0.0894 0.8018 0.1882 0.107 Uiso 0.544(17) 1 calc R U P B 2
C18X C 0.0758(9) 0.8373(9) 0.1300(10) 0.093(6) Uani 0.544(17) 1 d D U P B 2
H18X H 0.0916 0.8576 0.1414 0.112 Uiso 0.544(17) 1 calc R U P B 2
O2X O 0.0566(8) 0.8726(7) 0.0565(9) 0.103(6) Uani 0.544(17) 1 d D U P B 2
C19X C 0.0372(14) 0.8732(14) 0.0103(15) 0.124(9) Uani 0.544(17) 1 d D U P B 2
H19G H 0.0408 0.8979 -0.0066 0.187 Uiso 0.544(17) 1 calc R U P B 2
H19H H 0.0468 0.8530 -0.0124 0.187 Uiso 0.544(17) 1 calc R U P B 2
H19I H 0.0100 0.8692 0.0170 0.187 Uiso 0.544(17) 1 calc R U P B 2
C20X C 0.0807(18) 0.7129(12) 0.1631(14) 0.087(8) Uani 0.544(17) 1 d D U P B 2
H20G H 0.0785 0.6895 0.1839 0.131 Uiso 0.544(17) 1 calc R U P B 2
H20H H 0.0802 0.7064 0.1260 0.131 Uiso 0.544(17) 1 calc R U P B 2
H20I H 0.1047 0.7256 0.1714 0.131 Uiso 0.544(17) 1 calc R U P B 2
C12A C 0.3215(7) 1.0118(9) 0.2921(18) 0.069(6) Uani 0.51(5) 1 d D U P C 3
H12A H 0.3185 1.0223 0.2562 0.083 Uiso 0.51(5) 1 calc R U P C 3
C13A C 0.3217(8) 1.1077(9) 0.3926(15) 0.070(5) Uani 0.51(5) 1 d D U P C 3
C14A C 0.3327(9) 1.1112(9) 0.3415(15) 0.072(5) Uani 0.51(5) 1 d D U P C 3
H14A H 0.3407 1.1351 0.3283 0.087 Uiso 0.51(5) 1 calc R U P C 3
C15A C 0.3318(9) 1.0803(8) 0.3100(17) 0.069(5) Uani 0.51(5) 1 d D U P C 3
H15A H 0.3385 1.0831 0.2744 0.082 Uiso 0.51(5) 1 calc R U P C 3
C16A C 0.3216(9) 1.0448(8) 0.3283(16) 0.069(5) Uani 0.51(5) 1 d D U P C 3
C17A C 0.3104(9) 1.0416(9) 0.3797(17) 0.071(5) Uani 0.51(5) 1 d D U P C 3
H17A H 0.3019 1.0178 0.3928 0.085 Uiso 0.51(5) 1 calc R U P C 3
C18A C 0.3115(10) 1.0723(9) 0.4114(16) 0.070(5) Uani 0.51(5) 1 d D U P C 3
H18A H 0.3051 1.0695 0.4471 0.085 Uiso 0.51(5) 1 calc R U P C 3
O2A O 0.3195(10) 1.1374(8) 0.4244(13) 0.077(6) Uani 0.51(5) 1 d D U P C 3
C19A C 0.3351(14) 1.1707(10) 0.4089(18) 0.078(8) Uani 0.51(5) 1 d D U P C 3
H19J H 0.3313 1.1900 0.4361 0.117 Uiso 0.51(5) 1 calc R U P C 3
H19K H 0.3624 1.1672 0.4028 0.117 Uiso 0.51(5) 1 calc R U P C 3
H19L H 0.3228 1.1792 0.3767 0.117 Uiso 0.51(5) 1 calc R U P C 3
C20A C 0.3586(6) 0.9897(13) 0.292(2) 0.081(10) Uani 0.51(5) 1 d D U P C 3
H20J H 0.3568 0.9684 0.2680 0.122 Uiso 0.51(5) 1 calc R U P C 3
H20K H 0.3795 1.0066 0.2821 0.122 Uiso 0.51(5) 1 calc R U P C 3
H20L H 0.3634 0.9800 0.3276 0.122 Uiso 0.51(5) 1 calc R U P C 3
C12Z C 0.3241(8) 1.0083(9) 0.2937(18) 0.072(6) Uani 0.49(5) 1 d D U P C 4
H12Z H 0.3248 1.0181 0.2571 0.087 Uiso 0.49(5) 1 calc R U P C 4
C13Z C 0.3333(9) 1.1030(9) 0.3975(15) 0.070(5) Uani 0.49(5) 1 d D U P C 4
C14Z C 0.3422(9) 1.1066(9) 0.3451(15) 0.066(5) Uani 0.49(5) 1 d D U P C 4
H14Z H 0.3508 1.1304 0.3319 0.080 Uiso 0.49(5) 1 calc R U P C 4
C15Z C 0.3386(9) 1.0762(9) 0.3125(18) 0.069(5) Uani 0.49(5) 1 d D U P C 4
H15Z H 0.3440 1.0794 0.2765 0.083 Uiso 0.49(5) 1 calc R U P C 4
C16Z C 0.3273(9) 1.0411(8) 0.3304(17) 0.069(5) Uani 0.49(5) 1 d D U P C 4
C17Z C 0.3190(10) 1.0382(10) 0.3822(18) 0.073(5) Uani 0.49(5) 1 d D U P C 4
H17Z H 0.3108 1.0143 0.3952 0.087 Uiso 0.49(5) 1 calc R U P C 4
C18Z C 0.3217(10) 1.0676(9) 0.4158(17) 0.072(5) Uani 0.49(5) 1 d D U P C 4
H18Z H 0.3157 1.0642 0.4516 0.087 Uiso 0.49(5) 1 calc R U P C 4
O2Z O 0.3355(10) 1.1320(8) 0.4303(14) 0.076(6) Uani 0.49(5) 1 d D U P C 4
C19Z C 0.3546(14) 1.1640(10) 0.4162(18) 0.074(8) Uani 0.49(5) 1 d D U P C 4
H19M H 0.3536 1.1825 0.4446 0.112 Uiso 0.49(5) 1 calc R U P C 4
H19N H 0.3812 1.1576 0.4087 0.112 Uiso 0.49(5) 1 calc R U P C 4
H19O H 0.3428 1.1748 0.3850 0.112 Uiso 0.49(5) 1 calc R U P C 4
C20Z C 0.3586(6) 0.9808(13) 0.302(3) 0.078(10) Uani 0.49(5) 1 d D U P C 4
H20M H 0.3565 0.9593 0.2780 0.118 Uiso 0.49(5) 1 calc R U P C 4
H20N H 0.3824 0.9945 0.2955 0.118 Uiso 0.49(5) 1 calc R U P C 4
H20O H 0.3584 0.9715 0.3380 0.118 Uiso 0.49(5) 1 calc R U P C 4


_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
C1A C5A 1.362(17) 5_576 ?
C1A C5A 1.362(17) . ?
C1A H1A 0.9500 . ?
C2A C4A 1.338(17) . ?
C2A C4A 1.338(18) 5_576 ?
C2A C3A 1.49(2) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A C5A 1.370(19) . ?
C4A H4A 0.9500 . ?
C5A O1A 1.37(2) . ?
C6A C7A 1.50(3) . ?
C6A O1A 1.50(2) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A N2A 1.44(2) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A N1A 1.28(2) . ?
C8A C11A 1.41(2) . ?
C8A N2A 1.42(2) . ?
C9A C10A 1.30(2) . ?
C9A N2A 1.40(2) . ?
C9A H9A 0.9500 . ?
C10A N1A 1.343(18) . ?
C10A H10A 0.9500 . ?
C11A N3A 1.30(2) . ?
C11A H11A 0.9500 . ?
C1B C5C 1.410(18) . ?
C1B C5B 1.411(19) . ?
C1B H1B 0.9500 . ?
C2B C4B 1.337(19) . ?
C2B C4C 1.400(19) . ?
C2B C3B 1.50(2) . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4B C5B 1.42(2) . ?
C4B H4B 0.9500 . ?
C5B O1B 1.34(2) . ?
C6B C7B 1.48(3) . ?
C6B O1B 1.48(3) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B N2B 1.41(2) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B N1B 1.269(18) . ?
C8B C11B 1.45(2) . ?
C8B N2B 1.46(2) . ?
C9B N2B 1.32(2) . ?
C9B C10B 1.40(2) . ?
C9B H9B 0.9500 . ?
C10B N1B 1.357(19) . ?
C10B H10B 0.9500 . ?
C11B N3B 1.26(2) . ?
C11B H11B 0.9500 . ?
C12B C16B 1.44(3) . ?
C12B C20B 1.45(3) . ?
C12B N3B 1.53(2) . ?
C12B H12B 1.0000 . ?
C13B O2B 1.38(2) . ?
C13B C18B 1.41(3) . ?
C13B C14B 1.43(3) . ?
C14B C15B 1.39(3) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.32(3) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.40(3) . ?
C17B C18B 1.34(2) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B O2B 1.37(3) . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C4C C5C 1.363(19) . ?
C4C H4C 0.9500 . ?
C5C O1C 1.34(2) . ?
C6C O1C 1.42(2) . ?
C6C C7C 1.47(2) . ?
C6C H6C1 0.9900 . ?
C6C H6C2 0.9900 . ?
C7C N2C 1.463(19) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C8C N2C 1.320(18) . ?
C8C N1C 1.345(18) . ?
C8C C11C 1.49(2) . ?
C9C N2C 1.29(2) . ?
C9C C10C 1.43(2) . ?
C9C H9C 0.9500 . ?
C10C N1C 1.259(17) . ?
C10C H10C 0.9500 . ?
C11C N3C 1.33(2) . ?
C11C H11C 0.9500 . ?
Fe1 N1A 1.948(13) . ?
Fe1 N3C 1.951(11) 2_665 ?
Fe1 N1B 1.979(12) . ?
Fe1 N3B 1.979(13) . ?
Fe1 N1C 1.982(11) 2_665 ?
Fe1 N3A 1.993(14) . ?
N3A C12A 1.55(2) . ?
N3A C12Z 1.55(2) . ?
N1C Fe1 1.982(11) 4_465 ?
N3C C12C 1.54(2) . ?
N3C C12X 1.56(2) . ?
N3C Fe1 1.951(11) 4_465 ?
S1 O4 1.41(2) . ?
S1 O3 1.41(2) . ?
S1 O5 1.41(2) . ?
S1 C21 1.75(4) . ?
C21 F3 1.32(2) . ?
C21 F1 1.36(2) . ?
C21 F2 1.38(2) . ?
C12C C16C 1.50(2) . ?
C12C C20C 1.52(2) . ?
C12C H12C 1.0000 . ?
C13C O2C 1.33(3) . ?
C13C C18C 1.38(2) . ?
C13C C14C 1.39(2) . ?
C14C C15C 1.34(2) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.38(2) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.36(2) . ?
C17C C18C 1.37(2) . ?
C17C H17C 0.9500 . ?
C18C H18C 0.9500 . ?
O2C C19C 1.38(3) . ?
C19C H19D 0.9800 . ?
C19C H19E 0.9800 . ?
C19C H19F 0.9800 . ?
C20C H20D 0.9800 . ?
C20C H20E 0.9800 . ?
C20C H20F 0.9800 . ?
C12X C16X 1.49(2) . ?
C12X C20X 1.52(2) . ?
C12X H12X 1.0000 . ?
C13X O2X 1.32(3) . ?
C13X C14X 1.38(2) . ?
C13X C18X 1.39(2) . ?
C14X C15X 1.36(2) . ?
C14X H14X 0.9500 . ?
C15X C16X 1.38(2) . ?
C15X H15X 0.9500 . ?
C16X C17X 1.37(2) . ?
C17X C18X 1.37(2) . ?
C17X H17X 0.9500 . ?
C18X H18X 0.9500 . ?
O2X C19X 1.37(3) . ?
C19X H19G 0.9800 . ?
C19X H19H 0.9800 . ?
C19X H19I 0.9800 . ?
C20X H20G 0.9800 . ?
C20X H20H 0.9800 . ?
C20X H20I 0.9800 . ?
C12A C16A 1.49(2) . ?
C12A C20A 1.52(2) . ?
C12A H12A 1.0000 . ?
C13A O2A 1.33(2) . ?
C13A C14A 1.38(2) . ?
C13A C18A 1.38(2) . ?
C14A C15A 1.35(2) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.38(2) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.38(2) . ?
C17A C18A 1.35(2) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
O2A C19A 1.35(3) . ?
C19A H19J 0.9800 . ?
C19A H19K 0.9800 . ?
C19A H19L 0.9800 . ?
C20A H20J 0.9800 . ?
C20A H20K 0.9800 . ?
C20A H20L 0.9800 . ?
C12Z C16Z 1.49(2) . ?
C12Z C20Z 1.56(3) . ?
C12Z H12Z 1.0000 . ?
C13Z O2Z 1.33(2) . ?
C13Z C14Z 1.39(2) . ?
C13Z C18Z 1.39(2) . ?
C14Z C15Z 1.36(2) . ?
C14Z H14Z 0.9500 . ?
C15Z C16Z 1.37(2) . ?
C15Z H15Z 0.9500 . ?
C16Z C17Z 1.37(2) . ?
C17Z C18Z 1.35(2) . ?
C17Z H17Z 0.9500 . ?
C18Z H18Z 0.9500 . ?
O2Z C19Z 1.36(3) . ?
C19Z H19M 0.9800 . ?
C19Z H19N 0.9800 . ?
C19Z H19O 0.9800 . ?
C20Z H20M 0.9800 . ?
C20Z H20N 0.9800 . ?
C20Z H20O 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
C5A C1A C5A 125(2) 5_576 . ?
C5A C1A H1A 117.6 5_576 . ?
C5A C1A H1A 117.6 . . ?
C4A C2A C4A 120(2) . 5_576 ?
C4A C2A C3A 119.9(12) . . ?
C4A C2A C3A 119.9(12) 5_576 . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2A C4A C5A 121.8(18) . . ?
C2A C4A H4A 119.1 . . ?
C5A C4A H4A 119.1 . . ?
C1A C5A C4A 115.6(18) . . ?
C1A C5A O1A 114.3(17) . . ?
C4A C5A O1A 129.9(15) . . ?
C7A C6A O1A 104.5(18) . . ?
C7A C6A H6A1 110.8 . . ?
O1A C6A H6A1 110.8 . . ?
C7A C6A H6A2 110.8 . . ?
O1A C6A H6A2 110.8 . . ?
H6A1 C6A H6A2 108.9 . . ?
N2A C7A C6A 116.3(16) . . ?
N2A C7A H7A1 108.2 . . ?
C6A C7A H7A1 108.2 . . ?
N2A C7A H7A2 108.2 . . ?
C6A C7A H7A2 108.2 . . ?
H7A1 C7A H7A2 107.4 . . ?
N1A C8A C11A 122.5(19) . . ?
N1A C8A N2A 109.4(15) . . ?
C11A C8A N2A 127.8(17) . . ?
C10A C9A N2A 105.8(16) . . ?
C10A C9A H9A 127.1 . . ?
N2A C9A H9A 127.1 . . ?
C9A C10A N1A 113.0(16) . . ?
C9A C10A H10A 123.5 . . ?
N1A C10A H10A 123.5 . . ?
N3A C11A C8A 108.5(16) . . ?
N3A C11A H11A 125.8 . . ?
C8A C11A H11A 125.8 . . ?
C5C C1B C5B 123.4(16) . . ?
C5C C1B H1B 118.3 . . ?
C5B C1B H1B 118.3 . . ?
C4B C2B C4C 119.8(16) . . ?
C4B C2B C3B 118.1(16) . . ?
C4C C2B C3B 121.3(16) . . ?
C2B C3B H3B1 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C2B C4B C5B 121.8(17) . . ?
C2B C4B H4B 119.1 . . ?
C5B C4B H4B 119.1 . . ?
O1B C5B C1B 114.0(17) . . ?
O1B C5B C4B 130.3(17) . . ?
C1B C5B C4B 115.6(16) . . ?
C7B C6B O1B 112.2(18) . . ?
C7B C6B H6B1 109.2 . . ?
O1B C6B H6B1 109.2 . . ?
C7B C6B H6B2 109.2 . . ?
O1B C6B H6B2 109.2 . . ?
H6B1 C6B H6B2 107.9 . . ?
N2B C7B C6B 112.4(16) . . ?
N2B C7B H7B1 109.1 . . ?
C6B C7B H7B1 109.1 . . ?
N2B C7B H7B2 109.1 . . ?
C6B C7B H7B2 109.1 . . ?
H7B1 C7B H7B2 107.9 . . ?
N1B C8B C11B 120.8(16) . . ?
N1B C8B N2B 106.8(14) . . ?
C11B C8B N2B 132.3(15) . . ?
N2B C9B C10B 105.7(16) . . ?
N2B C9B H9B 127.1 . . ?
C10B C9B H9B 127.1 . . ?
N1B C10B C9B 108.6(13) . . ?
N1B C10B H10B 125.7 . . ?
C9B C10B H10B 125.7 . . ?
N3B C11B C8B 110.4(13) . . ?
N3B C11B H11B 124.8 . . ?
C8B C11B H11B 124.8 . . ?
C16B C12B C20B 115.7(18) . . ?
C16B C12B N3B 108.9(15) . . ?
C20B C12B N3B 114.1(19) . . ?
C16B C12B H12B 105.8 . . ?
C20B C12B H12B 105.8 . . ?
N3B C12B H12B 105.8 . . ?
O2B C13B C18B 114.7(19) . . ?
O2B C13B C14B 130(2) . . ?
C18B C13B C14B 115.4(18) . . ?
C15B C14B C13B 120.3(18) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
C16B C15B C14B 123.3(19) . . ?
C16B C15B H15B 118.3 . . ?
C14B C15B H15B 118.3 . . ?
C15B C16B C17B 116.2(18) . . ?
C15B C16B C12B 119.9(18) . . ?
C17B C16B C12B 123.7(19) . . ?
C18B C17B C16B 124(2) . . ?
C18B C17B H17B 118.0 . . ?
C16B C17B H17B 118.0 . . ?
C17B C18B C13B 120.4(19) . . ?
C17B C18B H18B 119.8 . . ?
C13B C18B H18B 119.8 . . ?
O2B C19B H19A 109.5 . . ?
O2B C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
O2B C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C12B C20B H20A 109.5 . . ?
C12B C20B H20B 109.5 . . ?
H20A C20B H20B 109.5 . . ?
C12B C20B H20C 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C5C C4C C2B 122.8(17) . . ?
C5C C4C H4C 118.6 . . ?
C2B C4C H4C 118.6 . . ?
O1C C5C C4C 127.4(14) . . ?
O1C C5C C1B 116.4(15) . . ?
C4C C5C C1B 116.0(16) . . ?
O1C C6C C7C 112.4(13) . . ?
O1C C6C H6C1 109.1 . . ?
C7C C6C H6C1 109.1 . . ?
O1C C6C H6C2 109.1 . . ?
C7C C6C H6C2 109.1 . . ?
H6C1 C6C H6C2 107.9 . . ?
N2C C7C C6C 113.5(13) . . ?
N2C C7C H7C1 108.9 . . ?
C6C C7C H7C1 108.9 . . ?
N2C C7C H7C2 108.9 . . ?
C6C C7C H7C2 108.9 . . ?
H7C1 C7C H7C2 107.7 . . ?
N2C C8C N1C 109.0(12) . . ?
N2C C8C C11C 132.4(14) . . ?
N1C C8C C11C 118.3(14) . . ?
N2C C9C C10C 104.3(13) . . ?
N2C C9C H9C 127.9 . . ?
C10C C9C H9C 127.9 . . ?
N1C C10C C9C 109.3(13) . . ?
N1C C10C H10C 125.4 . . ?
C9C C10C H10C 125.4 . . ?
N3C C11C C8C 110.2(13) . . ?
N3C C11C H11C 124.9 . . ?
C8C C11C H11C 124.9 . . ?
N1A Fe1 N3C 171.5(6) . 2_665 ?
N1A Fe1 N1B 93.7(5) . . ?
N3C Fe1 N1B 91.1(5) 2_665 . ?
N1A Fe1 N3B 90.8(5) . . ?
N3C Fe1 N3B 97.1(5) 2_665 . ?
N1B Fe1 N3B 79.8(6) . . ?
N1A Fe1 N1C 90.4(5) . 2_665 ?
N3C Fe1 N1C 82.3(6) 2_665 2_665 ?
N1B Fe1 N1C 93.3(6) . 2_665 ?
N3B Fe1 N1C 173.0(7) . 2_665 ?
N1A Fe1 N3A 79.4(5) . . ?
N3C Fe1 N3A 96.2(5) 2_665 . ?
N1B Fe1 N3A 172.3(5) . . ?
N3B Fe1 N3A 96.7(6) . . ?
N1C Fe1 N3A 90.3(6) 2_665 . ?
C8A N1A C10A 107.1(15) . . ?
C8A N1A Fe1 111.9(12) . . ?
C10A N1A Fe1 141.0(12) . . ?
C9A N2A C8A 104.5(14) . . ?
C9A N2A C7A 128.0(16) . . ?
C8A N2A C7A 126.8(16) . . ?
C11A N3A C12A 122(2) . . ?
C11A N3A C12Z 117(2) . . ?
C11A N3A Fe1 117.5(11) . . ?
C12A N3A Fe1 120.4(19) . . ?
C12Z N3A Fe1 126(2) . . ?
C8B N1B C10B 110.3(13) . . ?
C8B N1B Fe1 111.3(12) . . ?
C10B N1B Fe1 138.3(11) . . ?
C9B N2B C7B 125.6(17) . . ?
C9B N2B C8B 108.3(15) . . ?
C7B N2B C8B 125.9(15) . . ?
C11B N3B C12B 114.9(14) . . ?
C11B N3B Fe1 117.7(11) . . ?
C12B N3B Fe1 127.3(13) . . ?
C10C N1C C8C 107.4(13) . . ?
C10C N1C Fe1 141.0(11) . 4_465 ?
C8C N1C Fe1 111.5(10) . 4_465 ?
C9C N2C C8C 109.6(13) . . ?
C9C N2C C7C 124.6(13) . . ?
C8C N2C C7C 125.2(12) . . ?
C11C N3C C12C 117(2) . . ?
C11C N3C C12X 116.0(19) . . ?
C11C N3C Fe1 117.6(10) . 4_465 ?
C12C N3C Fe1 126(2) . 4_465 ?
C12X N3C Fe1 125.6(17) . 4_465 ?
C5A O1A C6A 116.5(18) . . ?
C5B O1B C6B 117.6(17) . . ?
C19B O2B C13B 114.3(19) . . ?
C5C O1C C6C 119.8(14) . . ?
O4 S1 O3 115.1(15) . . ?
O4 S1 O5 115.1(15) . . ?
O3 S1 O5 115.5(16) . . ?
O4 S1 C21 103.2(14) . . ?
O3 S1 C21 102.6(13) . . ?
O5 S1 C21 102.7(13) . . ?
F3 C21 F1 109(2) . . ?
F3 C21 F2 108(2) . . ?
F1 C21 F2 106(2) . . ?
F3 C21 S1 114(2) . . ?
F1 C21 S1 110(2) . . ?
F2 C21 S1 109(2) . . ?
C16C C12C C20C 111(2) . . ?
C16C C12C N3C 111.3(16) . . ?
C20C C12C N3C 113(2) . . ?
C16C C12C H12C 106.8 . . ?
C20C C12C H12C 106.8 . . ?
N3C C12C H12C 106.8 . . ?
O2C C13C C18C 121.5(19) . . ?
O2C C13C C14C 119(2) . . ?
C18C C13C C14C 119(3) . . ?
C15C C14C C13C 119(3) . . ?
C15C C14C H14C 120.3 . . ?
C13C C14C H14C 120.3 . . ?
C14C C15C C16C 122(3) . . ?
C14C C15C H15C 119.1 . . ?
C16C C15C H15C 119.1 . . ?
C17C C16C C15C 119(2) . . ?
C17C C16C C12C 122.6(17) . . ?
C15C C16C C12C 118.5(18) . . ?
C16C C17C C18C 121(3) . . ?
C16C C17C H17C 119.6 . . ?
C18C C17C H17C 119.6 . . ?
C17C C18C C13C 120(3) . . ?
C17C C18C H18C 120.1 . . ?
C13C C18C H18C 120.1 . . ?
C13C O2C C19C 115(2) . . ?
O2C C19C H19D 109.5 . . ?
O2C C19C H19E 109.5 . . ?
H19D C19C H19E 109.5 . . ?
O2C C19C H19F 109.5 . . ?
H19D C19C H19F 109.5 . . ?
H19E C19C H19F 109.5 . . ?
C12C C20C H20D 109.5 . . ?
C12C C20C H20E 109.5 . . ?
H20D C20C H20E 109.5 . . ?
C12C C20C H20F 109.5 . . ?
H20D C20C H20F 109.5 . . ?
H20E C20C H20F 109.5 . . ?
C16X C12X C20X 111.4(19) . . ?
C16X C12X N3C 111.6(15) . . ?
C20X C12X N3C 111.8(18) . . ?
C16X C12X H12X 107.2 . . ?
C20X C12X H12X 107.2 . . ?
N3C C12X H12X 107.2 . . ?
O2X C13X C14X 121.1(18) . . ?
O2X C13X C18X 121(2) . . ?
C14X C13X C18X 118(2) . . ?
C15X C14X C13X 121(3) . . ?
C15X C14X H14X 119.7 . . ?
C13X C14X H14X 119.7 . . ?
C14X C15X C16X 122(2) . . ?
C14X C15X H15X 118.8 . . ?
C16X C15X H15X 118.8 . . ?
C17X C16X C15X 117(2) . . ?
C17X C16X C12X 122.3(17) . . ?
C15X C16X C12X 120.9(18) . . ?
C18X C17X C16X 122(2) . . ?
C18X C17X H17X 118.9 . . ?
C16X C17X H17X 118.9 . . ?
C17X C18X C13X 120(3) . . ?
C17X C18X H18X 120.0 . . ?
C13X C18X H18X 120.0 . . ?
C13X O2X C19X 117(2) . . ?
O2X C19X H19G 109.5 . . ?
O2X C19X H19H 109.5 . . ?
H19G C19X H19H 109.5 . . ?
O2X C19X H19I 109.5 . . ?
H19G C19X H19I 109.5 . . ?
H19H C19X H19I 109.5 . . ?
C12X C20X H20G 109.5 . . ?
C12X C20X H20H 109.5 . . ?
H20G C20X H20H 109.5 . . ?
C12X C20X H20I 109.5 . . ?
H20G C20X H20I 109.5 . . ?
H20H C20X H20I 109.5 . . ?
C16A C12A C20A 113.2(19) . . ?
C16A C12A N3A 110.7(15) . . ?
C20A C12A N3A 112.3(19) . . ?
C16A C12A H12A 106.7 . . ?
C20A C12A H12A 106.7 . . ?
N3A C12A H12A 106.7 . . ?
O2A C13A C14A 122.2(18) . . ?
O2A C13A C18A 118.6(18) . . ?
C14A C13A C18A 119(2) . . ?
C15A C14A C13A 120(2) . . ?
C15A C14A H14A 120.2 . . ?
C13A C14A H14A 120.2 . . ?
C14A C15A C16A 122(2) . . ?
C14A C15A H15A 119.1 . . ?
C16A C15A H15A 119.1 . . ?
C15A C16A C17A 118(2) . . ?
C15A C16A C12A 119.5(17) . . ?
C17A C16A C12A 122.3(16) . . ?
C18A C17A C16A 120(2) . . ?
C18A C17A H17A 119.9 . . ?
C16A C17A H17A 119.9 . . ?
C17A C18A C13A 121(2) . . ?
C17A C18A H18A 119.5 . . ?
C13A C18A H18A 119.5 . . ?
C13A O2A C19A 118(2) . . ?
O2A C19A H19J 109.5 . . ?
O2A C19A H19K 109.5 . . ?
H19J C19A H19K 109.5 . . ?
O2A C19A H19L 109.5 . . ?
H19J C19A H19L 109.5 . . ?
H19K C19A H19L 109.5 . . ?
C12A C20A H20J 109.5 . . ?
C12A C20A H20K 109.5 . . ?
H20J C20A H20K 109.5 . . ?
C12A C20A H20L 109.5 . . ?
H20J C20A H20L 109.5 . . ?
H20K C20A H20L 109.5 . . ?
C16Z C12Z N3A 111.5(16) . . ?
C16Z C12Z C20Z 109.4(19) . . ?
N3A C12Z C20Z 109.0(19) . . ?
C16Z C12Z H12Z 109.0 . . ?
N3A C12Z H12Z 109.0 . . ?
C20Z C12Z H12Z 109.0 . . ?
O2Z C13Z C14Z 122.1(18) . . ?
O2Z C13Z C18Z 119.3(18) . . ?
C14Z C13Z C18Z 119(2) . . ?
C15Z C14Z C13Z 120(2) . . ?
C15Z C14Z H14Z 119.9 . . ?
C13Z C14Z H14Z 119.9 . . ?
C14Z C15Z C16Z 122(2) . . ?
C14Z C15Z H15Z 119.2 . . ?
C16Z C15Z H15Z 119.2 . . ?
C17Z C16Z C15Z 117(2) . . ?
C17Z C16Z C12Z 122.8(17) . . ?
C15Z C16Z C12Z 120.2(18) . . ?
C18Z C17Z C16Z 123(2) . . ?
C18Z C17Z H17Z 118.3 . . ?
C16Z C17Z H17Z 118.3 . . ?
C17Z C18Z C13Z 119(2) . . ?
C17Z C18Z H18Z 120.4 . . ?
C13Z C18Z H18Z 120.4 . . ?
C13Z O2Z C19Z 120(2) . . ?
O2Z C19Z H19M 109.5 . . ?
O2Z C19Z H19N 109.5 . . ?
H19M C19Z H19N 109.5 . . ?
O2Z C19Z H19O 109.5 . . ?
H19M C19Z H19O 109.5 . . ?
H19N C19Z H19O 109.5 . . ?
C12Z C20Z H20M 109.5 . . ?
C12Z C20Z H20N 109.5 . . ?
H20M C20Z H20N 109.5 . . ?
C12Z C20Z H20O 109.5 . . ?
H20M C20Z H20O 109.5 . . ?
H20N C20Z H20O 109.5 . . ?

_refine_diff_density_max         1.105
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.096



