# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_tBudmxFe2Mes2
_database_code_depnum_ccdc_archive 'CCDC 1554783'
_audit_update_record             
;
2017-06-07 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        tBudmxFe2Mes2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H78 Fe2 N4 O'
_chemical_formula_weight         1067.03

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.6756(9)
_cell_length_b                   13.0518(8)
_cell_length_c                   21.4971(15)
_cell_angle_alpha                80.777(2)
_cell_angle_beta                 87.931(2)
_cell_angle_gamma                73.976(2)
_cell_volume                     3374.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      25.15
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.469
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6981
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus tube'
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CMOS area detector  
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59119
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.319
_diffrn_reflns_theta_max         25.193
_diffrn_reflns_theta_full        25.193
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             12034
_reflns_number_gt                9207
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT 8.34C (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT 8.34C (Bruker-AXS, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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. All non-H atoms were
 located in difference-Fourier maps, and then refined anisotropically., SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+1.7150P] 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_number_reflns         12034
_refine_ls_number_parameters     687
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.18264(3) 0.26813(2) 0.39832(2) 0.02087(9) Uani 1 1 d . . . . .
Fe02 Fe 0.34658(3) 0.30798(2) 0.09516(2) 0.02266(9) Uani 1 1 d . . . . .
O003 O 0.23543(13) 0.64982(11) 0.24055(7) 0.0275(4) Uani 1 1 d . . . . .
N004 N 0.30123(14) 0.33078(13) 0.35815(8) 0.0204(4) Uani 1 1 d . . . . .
N005 N 0.06111(14) 0.38463(14) 0.35211(8) 0.0203(4) Uani 1 1 d . . . . .
N006 N 0.46764(15) 0.33800(14) 0.13950(8) 0.0233(4) Uani 1 1 d . . . . .
N007 N 0.22538(15) 0.41285(13) 0.13470(8) 0.0212(4) Uani 1 1 d . . . . .
C008 C 0.27891(18) 0.44387(16) 0.35156(10) 0.0213(5) Uani 1 1 d . . . . .
C009 C 0.17932(17) 0.19326(17) 0.48845(10) 0.0215(5) Uani 1 1 d . . . . .
C00A C 0.45149(18) 0.43974(17) 0.15773(10) 0.0215(5) Uani 1 1 d . . . . .
C00B C 0.32364(17) 0.27352(17) 0.00846(10) 0.0219(5) Uani 1 1 d . . . . .
C00C C 0.35949(18) 0.63275(17) 0.15585(10) 0.0219(5) Uani 1 1 d . . . . .
C00D C 0.11682(18) 0.43470(17) 0.12572(10) 0.0232(5) Uani 1 1 d . . . . .
C00E C 0.42791(19) 0.67618(18) 0.11362(11) 0.0282(5) Uani 1 1 d . . . . .
H00E H 0.4690 0.6343 0.0841 0.034 Uiso 1 1 calc R U . . .
C00F C 0.35078(18) 0.52216(16) 0.15133(10) 0.0205(5) Uani 1 1 d . . . . .
C00G C 0.29803(18) 0.36281(17) -0.04105(11) 0.0230(5) Uani 1 1 d . . . . .
C00H C 0.07479(17) 0.48847(16) 0.33742(10) 0.0192(5) Uani 1 1 d . . . . .
C00I C 0.16404(17) 0.63213(16) 0.34247(10) 0.0203(5) Uani 1 1 d . . . . .
C00J C 0.16988(19) 0.26016(18) 0.53516(11) 0.0280(5) Uani 1 1 d . . . . .
C00K C -0.04539(18) 0.39340(18) 0.34014(10) 0.0240(5) Uani 1 1 d . . . . .
C00L C 0.24767(18) 0.51184(16) 0.13829(10) 0.0211(5) Uani 1 1 d . . . . .
C00M C -0.02588(18) 0.56027(18) 0.31525(10) 0.0257(5) Uani 1 1 d . . . . .
H00M H -0.0400 0.6359 0.3021 0.031 Uiso 1 1 calc R U . . .
C00N C 0.57464(19) 0.28403(18) 0.15167(10) 0.0272(5) Uani 1 1 d . . . . .
C00O C 0.14733(19) 0.59453(18) 0.12896(11) 0.0276(5) Uani 1 1 d . . . . .
H00O H 0.1383 0.6695 0.1281 0.033 Uiso 1 1 calc R U . . .
C00P C -0.10027(19) 0.50063(19) 0.31610(11) 0.0294(6) Uani 1 1 d . . . . .
H00P H -0.1749 0.5272 0.3029 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.31852(19) 0.17360(17) -0.00633(11) 0.0251(5) Uani 1 1 d . . . . .
C00R C 0.6269(2) 0.34750(19) 0.17880(11) 0.0310(6) Uani 1 1 d . . . . .
H00R H 0.7013 0.3274 0.1924 0.037 Uiso 1 1 calc R U . . .
C00S C 0.06633(19) 0.54724(18) 0.12141(11) 0.0294(6) Uani 1 1 d . . . . .
H00S H -0.0095 0.5828 0.1146 0.035 Uiso 1 1 calc R U . . .
C00T C 0.17401(18) 0.51498(16) 0.34286(10) 0.0190(5) Uani 1 1 d . . . . .
C00U C 0.41074(18) 0.29131(17) 0.35887(11) 0.0258(5) Uani 1 1 d . . . . .
C00V C 0.19777(18) 0.69763(17) 0.29282(11) 0.0234(5) Uani 1 1 d . . . . .
C00W C 0.11817(19) 0.67779(18) 0.39457(11) 0.0276(5) Uani 1 1 d . . . . .
H00W H 0.0920 0.6352 0.4284 0.033 Uiso 1 1 calc R U . . .
C00X C 0.29920(19) 0.69739(17) 0.19795(10) 0.0240(5) Uani 1 1 d . . . . .
C00Y C 0.55055(19) 0.44471(18) 0.18216(11) 0.0271(5) Uani 1 1 d . . . . .
H00Y H 0.5629 0.5042 0.1981 0.033 Uiso 1 1 calc R U . . .
C00Z C 0.18505(19) 0.08430(17) 0.50979(11) 0.0249(5) Uani 1 1 d . . . . .
C010 C 0.1903(2) 0.80562(17) 0.29479(11) 0.0263(5) Uani 1 1 d . . . . .
C011 C 0.4368(2) 0.77950(18) 0.11408(12) 0.0324(6) Uani 1 1 d . . . . .
H011 H 0.4856 0.8073 0.0862 0.039 Uiso 1 1 calc R U . . .
C012 C 0.37991(19) 0.47025(18) 0.34968(12) 0.0312(6) Uani 1 1 d . . . . .
H012 H 0.3892 0.5407 0.3467 0.037 Uiso 1 1 calc R U . . .
C013 C 0.05836(19) 0.34906(18) 0.12279(12) 0.0293(6) Uani 1 1 d . . . . .
C014 C 0.2848(2) 0.16522(18) -0.06563(11) 0.0302(6) Uani 1 1 d . . . . .
H014 H 0.2803 0.0971 -0.0737 0.036 Uiso 1 1 calc R U . . .
C015 C 0.3025(2) 0.47300(18) -0.02932(12) 0.0328(6) Uani 1 1 d . . . . .
H01A H 0.2416 0.5022 -0.0021 0.049 Uiso 1 1 calc R U . . .
H01B H 0.2966 0.5217 -0.0696 0.049 Uiso 1 1 calc R U . . .
H01C H 0.3723 0.4664 -0.0087 0.049 Uiso 1 1 calc R U . . .
C016 C 0.1673(2) 0.21879(19) 0.59837(12) 0.0344(6) Uani 1 1 d . . . . .
H016 H 0.1624 0.2654 0.6287 0.041 Uiso 1 1 calc R U . . .
C017 C 0.1468(2) 0.84649(18) 0.34868(11) 0.0313(6) Uani 1 1 d . . . . .
H017 H 0.1421 0.9194 0.3517 0.038 Uiso 1 1 calc R U . . .
C018 C 0.1101(2) 0.78464(18) 0.39787(11) 0.0312(6) Uani 1 1 d . . . . .
H018 H 0.0794 0.8150 0.4340 0.037 Uiso 1 1 calc R U . . .
C019 C 0.3743(2) 0.84150(18) 0.15521(11) 0.0309(6) Uani 1 1 d . . . . .
H019 H 0.3803 0.9125 0.1549 0.037 Uiso 1 1 calc R U . . .
C01A C 0.17151(19) 0.11127(18) 0.61898(11) 0.0276(5) Uani 1 1 d . . . . .
C01B C 0.3022(2) 0.80345(17) 0.19753(11) 0.0267(5) Uani 1 1 d . . . . .
C01C C 0.2671(2) 0.35101(19) -0.10022(11) 0.0307(6) Uani 1 1 d . . . . .
H01D H 0.2520 0.4118 -0.1327 0.037 Uiso 1 1 calc R U . . .
C01D C 0.3502(2) 0.07270(18) 0.04221(12) 0.0394(7) Uani 1 1 d . . . . .
H01E H 0.4301 0.0425 0.0426 0.059 Uiso 1 1 calc R U . . .
H01F H 0.3151 0.0195 0.0316 0.059 Uiso 1 1 calc R U . . .
H01G H 0.3259 0.0906 0.0839 0.059 Uiso 1 1 calc R U . . .
C01E C 0.46602(19) 0.17134(18) 0.36395(12) 0.0319(6) Uani 1 1 d . . . . .
C01F C -0.0937(2) 0.2984(2) 0.35551(11) 0.0319(6) Uani 1 1 d . . . . .
C01G C 0.18034(18) 0.04536(18) 0.57379(11) 0.0269(5) Uani 1 1 d . . . . .
H01H H 0.1833 -0.0285 0.5866 0.032 Uiso 1 1 calc R U . . .
C01H C 0.1596(3) 0.37985(19) 0.51604(13) 0.0448(7) Uani 1 1 d . . . . .
H01I H 0.2274 0.3892 0.4956 0.067 Uiso 1 1 calc R U . . .
H01J H 0.1470 0.4153 0.5536 0.067 Uiso 1 1 calc R U . . .
H01K H 0.0977 0.4122 0.4866 0.067 Uiso 1 1 calc R U . . .
C01I C 0.2577(2) 0.2533(2) -0.11334(12) 0.0349(6) Uani 1 1 d . . . . .
C01J C 0.4618(2) 0.37618(19) 0.35297(13) 0.0363(6) Uani 1 1 d . . . . .
H01L H 0.5385 0.3690 0.3516 0.044 Uiso 1 1 calc R U . . .
C01K C 0.6252(2) 0.17408(19) 0.13277(12) 0.0333(6) Uani 1 1 d . . . . .
C01L C -0.0443(2) 0.3719(2) 0.16371(14) 0.0417(7) Uani 1 1 d . . . . .
H01M H -0.0233 0.3752 0.2066 0.063 Uiso 1 1 calc R U . . .
H01N H -0.0802 0.3140 0.1648 0.063 Uiso 1 1 calc R U . . .
H01O H -0.0951 0.4410 0.1459 0.063 Uiso 1 1 calc R U . . .
C01M C 0.2198(2) 0.87603(18) 0.23693(11) 0.0310(6) Uani 1 1 d . . . . .
C01N C 0.5824(2) 0.1536(2) 0.33761(13) 0.0378(6) Uani 1 1 d . . . . .
H01P H 0.5794 0.1928 0.2946 0.057 Uiso 1 1 calc R U . . .
H01Q H 0.6153 0.0764 0.3372 0.057 Uiso 1 1 calc R U . . .
H01R H 0.6269 0.1802 0.3642 0.057 Uiso 1 1 calc R U . . .
C01O C 0.6237(2) 0.1856(2) 0.06042(12) 0.0412(7) Uani 1 1 d . . . . .
H01S H 0.5476 0.2116 0.0451 0.062 Uiso 1 1 calc R U . . .
H01T H 0.6584 0.1154 0.0476 0.062 Uiso 1 1 calc R U . . .
H01U H 0.6642 0.2374 0.0425 0.062 Uiso 1 1 calc R U . . .
C01P C 0.1637(2) 0.0700(2) 0.68819(12) 0.0413(7) Uani 1 1 d . . . . .
H01V H 0.2254 0.0790 0.7109 0.062 Uiso 1 1 calc R U . . .
H01W H 0.1662 -0.0067 0.6939 0.062 Uiso 1 1 calc R U . . .
H01X H 0.0945 0.1108 0.7047 0.062 Uiso 1 1 calc R U . . .
C01Q C 0.5615(2) 0.09434(19) 0.16159(13) 0.0429(7) Uani 1 1 d . . . . .
H01Y H 0.5680 0.0832 0.2076 0.064 Uiso 1 1 calc R U . . .
H H 0.5916 0.0253 0.1463 0.064 Uiso 1 1 calc R U . . .
HA H 0.4840 0.1235 0.1493 0.064 Uiso 1 1 calc R U . . .
C01R C 0.4014(2) 0.1201(2) 0.32593(16) 0.0513(8) Uani 1 1 d . . . . .
H01Z H 0.3285 0.1261 0.3443 0.077 Uiso 1 1 calc R U . . .
HB H 0.4404 0.0437 0.3267 0.077 Uiso 1 1 calc R U . . .
HC H 0.3937 0.1573 0.2823 0.077 Uiso 1 1 calc R U . . .
C01S C 0.1304(2) 0.23678(19) 0.14706(15) 0.0471(8) Uani 1 1 d . . . . .
H01 H 0.1944 0.2195 0.1198 0.071 Uiso 1 1 calc R U . . .
HD H 0.0884 0.1840 0.1470 0.071 Uiso 1 1 calc R U . . .
HE H 0.1549 0.2344 0.1901 0.071 Uiso 1 1 calc R U . . .
C01T C 0.1140(2) 0.9312(2) 0.19704(13) 0.0451(7) Uani 1 1 d . . . . .
H0AA H 0.0832 0.8759 0.1851 0.068 Uiso 1 1 calc R U . . .
HF H 0.1317 0.9753 0.1589 0.068 Uiso 1 1 calc R U . . .
HG H 0.0602 0.9773 0.2218 0.068 Uiso 1 1 calc R U . . .
C01U C 0.7448(2) 0.1309(2) 0.15594(14) 0.0492(8) Uani 1 1 d . . . . .
H1AA H 0.7878 0.1781 0.1348 0.074 Uiso 1 1 calc R U . . .
HH H 0.7754 0.0577 0.1462 0.074 Uiso 1 1 calc R U . . .
HI H 0.7474 0.1295 0.2016 0.074 Uiso 1 1 calc R U . . .
C01V C -0.0164(2) 0.1963(2) 0.33544(14) 0.0429(7) Uani 1 1 d . . . . .
H2AA H -0.0050 0.2087 0.2898 0.064 Uiso 1 1 calc R U . . .
HJ H -0.0491 0.1360 0.3463 0.064 Uiso 1 1 calc R U . . .
HK H 0.0543 0.1791 0.3574 0.064 Uiso 1 1 calc R U . . .
C01W C -0.2030(2) 0.3240(3) 0.32102(14) 0.0509(8) Uani 1 1 d . . . . .
H3AA H -0.2555 0.3847 0.3367 0.076 Uiso 1 1 calc R U . . .
HL H -0.2316 0.2606 0.3285 0.076 Uiso 1 1 calc R U . . .
HM H -0.1923 0.3432 0.2757 0.076 Uiso 1 1 calc R U . . .
C01X C 0.4738(2) 0.1179(2) 0.43299(14) 0.0493(8) Uani 1 1 d . . . . .
H4AA H 0.5176 0.1499 0.4567 0.074 Uiso 1 1 calc R U . . .
HN H 0.5089 0.0403 0.4357 0.074 Uiso 1 1 calc R U . . .
HO H 0.4000 0.1292 0.4508 0.074 Uiso 1 1 calc R U . . .
C01Y C 0.2665(3) 0.9628(2) 0.25532(14) 0.0493(8) Uani 1 1 d . . . . .
H5AA H 0.2122 1.0085 0.2801 0.074 Uiso 1 1 calc R U . . .
HP H 0.2838 1.0072 0.2172 0.074 Uiso 1 1 calc R U . . .
HQ H 0.3335 0.9286 0.2805 0.074 Uiso 1 1 calc R U . . .
C01Z C 0.1945(3) 0.0064(2) 0.46359(13) 0.0491(8) Uani 1 1 d . . . . .
H6AA H 0.1210 0.0086 0.4497 0.074 Uiso 1 1 calc R U . . .
HR H 0.2317 -0.0668 0.4840 0.074 Uiso 1 1 calc R U . . .
HS H 0.2369 0.0269 0.4270 0.074 Uiso 1 1 calc R U . . .
C020 C -0.1126(2) 0.2788(2) 0.42711(12) 0.0465(7) Uani 1 1 d . . . . .
H02A H -0.0418 0.2583 0.4493 0.070 Uiso 1 1 calc R U . . .
H02B H -0.1484 0.2207 0.4374 0.070 Uiso 1 1 calc R U . . .
H02C H -0.1595 0.3450 0.4401 0.070 Uiso 1 1 calc R U . . .
C021 C 0.0233(2) 0.3542(2) 0.05423(13) 0.0496(8) Uani 1 1 d . . . . .
H02D H -0.0251 0.4261 0.0390 0.074 Uiso 1 1 calc R U . . .
H02E H -0.0159 0.2997 0.0524 0.074 Uiso 1 1 calc R U . . .
H02F H 0.0885 0.3402 0.0276 0.074 Uiso 1 1 calc R U . . .
C022 C 0.2193(3) 0.2420(3) -0.17687(14) 0.0618(9) Uani 1 1 d . . . . .
H02G H 0.2819 0.2031 -0.1999 0.093 Uiso 1 1 calc R U . . .
H02H H 0.1873 0.3138 -0.2009 0.093 Uiso 1 1 calc R U . . .
H02I H 0.1639 0.2018 -0.1711 0.093 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N005 2.0013(18) . ?
Fe01 N004 2.0080(17) . ?
Fe01 C009 2.030(2) . ?
Fe02 N006 1.9936(19) . ?
Fe02 N007 2.0184(17) . ?
Fe02 C00B 2.035(2) . ?
O003 C00V 1.379(3) . ?
O003 C00X 1.385(3) . ?
N004 C00U 1.340(3) . ?
N004 C008 1.409(3) . ?
N005 C00K 1.354(3) . ?
N005 C00H 1.398(3) . ?
N006 C00N 1.358(3) . ?
N006 C00A 1.403(3) . ?
N007 C00D 1.341(3) . ?
N007 C00L 1.411(3) . ?
C008 C00T 1.395(3) . ?
C008 C012 1.412(3) . ?
C009 C00Z 1.405(3) . ?
C009 C00J 1.414(3) . ?
C00A C00Y 1.400(3) . ?
C00A C00F 1.419(3) . ?
C00B C00Q 1.410(3) . ?
C00B C00G 1.419(3) . ?
C00C C00E 1.395(3) . ?
C00C C00X 1.398(3) . ?
C00C C00F 1.496(3) . ?
C00D C00S 1.420(3) . ?
C00D C013 1.512(3) . ?
C00E C011 1.385(3) . ?
C00E H00E 0.9500 . ?
C00F C00L 1.393(3) . ?
C00G C01C 1.388(3) . ?
C00G C015 1.516(3) . ?
C00H C00M 1.405(3) . ?
C00H C00T 1.407(3) . ?
C00I C00W 1.387(3) . ?
C00I C00V 1.389(3) . ?
C00I C00T 1.498(3) . ?
C00J C016 1.382(3) . ?
C00J C01H 1.520(3) . ?
C00K C00P 1.402(3) . ?
C00K C01F 1.515(3) . ?
C00L C00O 1.419(3) . ?
C00M C00P 1.377(3) . ?
C00M H00M 0.9500 . ?
C00N C00R 1.397(3) . ?
C00N C01K 1.515(3) . ?
C00O C00S 1.362(3) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q C014 1.389(3) . ?
C00Q C01D 1.511(3) . ?
C00R C00Y 1.378(3) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00U C01J 1.417(3) . ?
C00U C01E 1.517(3) . ?
C00V C010 1.394(3) . ?
C00W C018 1.383(3) . ?
C00W H00W 0.9500 . ?
C00X C01B 1.394(3) . ?
C00Y H00Y 0.9500 . ?
C00Z C01G 1.393(3) . ?
C00Z C01Z 1.510(3) . ?
C010 C017 1.386(3) . ?
C010 C01M 1.523(3) . ?
C011 C019 1.374(3) . ?
C011 H011 0.9500 . ?
C012 C01J 1.365(3) . ?
C012 H012 0.9500 . ?
C013 C01S 1.518(3) . ?
C013 C01L 1.531(3) . ?
C013 C021 1.540(4) . ?
C014 C01I 1.386(3) . ?
C014 H014 0.9500 . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C016 C01A 1.389(3) . ?
C016 H016 0.9500 . ?
C017 C018 1.372(3) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 C01B 1.399(3) . ?
C019 H019 0.9500 . ?
C01A C01G 1.380(3) . ?
C01A C01P 1.508(3) . ?
C01B C01M 1.534(3) . ?
C01C C01I 1.387(3) . ?
C01C H01D 0.9500 . ?
C01D H01E 0.9800 . ?
C01D H01F 0.9800 . ?
C01D H01G 0.9800 . ?
C01E C01R 1.521(4) . ?
C01E C01X 1.530(4) . ?
C01E C01N 1.531(3) . ?
C01F C01W 1.523(3) . ?
C01F C01V 1.535(4) . ?
C01F C020 1.540(3) . ?
C01G H01H 0.9500 . ?
C01H H01I 0.9800 . ?
C01H H01J 0.9800 . ?
C01H H01K 0.9800 . ?
C01I C022 1.508(4) . ?
C01J H01L 0.9500 . ?
C01K C01Q 1.530(4) . ?
C01K C01U 1.534(3) . ?
C01K C01O 1.539(3) . ?
C01L H01M 0.9800 . ?
C01L H01N 0.9800 . ?
C01L H01O 0.9800 . ?
C01M C01Y 1.523(3) . ?
C01M C01T 1.551(4) . ?
C01N H01P 0.9800 . ?
C01N H01Q 0.9800 . ?
C01N H01R 0.9800 . ?
C01O H01S 0.9800 . ?
C01O H01T 0.9800 . ?
C01O H01U 0.9800 . ?
C01P H01V 0.9800 . ?
C01P H01W 0.9800 . ?
C01P H01X 0.9800 . ?
C01Q H01Y 0.9800 . ?
C01Q H 0.9800 . ?
C01Q HA 0.9800 . ?
C01R H01Z 0.9800 . ?
C01R HB 0.9800 . ?
C01R HC 0.9800 . ?
C01S H01 0.9800 . ?
C01S HD 0.9800 . ?
C01S HE 0.9800 . ?
C01T H0AA 0.9800 . ?
C01T HF 0.9800 . ?
C01T HG 0.9800 . ?
C01U H1AA 0.9800 . ?
C01U HH 0.9800 . ?
C01U HI 0.9800 . ?
C01V H2AA 0.9800 . ?
C01V HJ 0.9800 . ?
C01V HK 0.9800 . ?
C01W H3AA 0.9800 . ?
C01W HL 0.9800 . ?
C01W HM 0.9800 . ?
C01X H4AA 0.9800 . ?
C01X HN 0.9800 . ?
C01X HO 0.9800 . ?
C01Y H5AA 0.9800 . ?
C01Y HP 0.9800 . ?
C01Y HQ 0.9800 . ?
C01Z H6AA 0.9800 . ?
C01Z HR 0.9800 . ?
C01Z HS 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C022 H02I 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
N005 Fe01 N004 93.96(7) . . ?
N005 Fe01 C009 126.67(8) . . ?
N004 Fe01 C009 127.03(8) . . ?
N006 Fe02 N007 94.86(7) . . ?
N006 Fe02 C00B 136.04(8) . . ?
N007 Fe02 C00B 119.91(8) . . ?
C00V O003 C00X 118.15(16) . . ?
C00U N004 C008 106.66(17) . . ?
C00U N004 Fe01 131.47(14) . . ?
C008 N004 Fe01 115.80(13) . . ?
C00K N005 C00H 106.74(17) . . ?
C00K N005 Fe01 133.83(15) . . ?
C00H N005 Fe01 118.20(14) . . ?
C00N N006 C00A 106.62(18) . . ?
C00N N006 Fe02 133.79(15) . . ?
C00A N006 Fe02 119.14(14) . . ?
C00D N007 C00L 106.78(17) . . ?
C00D N007 Fe02 127.96(14) . . ?
C00L N007 Fe02 113.96(14) . . ?
C00T C008 N004 124.11(19) . . ?
C00T C008 C012 127.4(2) . . ?
N004 C008 C012 108.25(19) . . ?
C00Z C009 C00J 116.6(2) . . ?
C00Z C009 Fe01 128.18(16) . . ?
C00J C009 Fe01 115.23(15) . . ?
C00Y C00A N006 108.43(19) . . ?
C00Y C00A C00F 127.1(2) . . ?
N006 C00A C00F 124.5(2) . . ?
C00Q C00B C00G 116.6(2) . . ?
C00Q C00B Fe02 127.11(17) . . ?
C00G C00B Fe02 115.91(15) . . ?
C00E C00C C00X 117.84(19) . . ?
C00E C00C C00F 118.21(19) . . ?
C00X C00C C00F 123.88(19) . . ?
N007 C00D C00S 110.55(19) . . ?
N007 C00D C013 123.53(19) . . ?
C00S C00D C013 125.9(2) . . ?
C011 C00E C00C 121.0(2) . . ?
C011 C00E H00E 119.5 . . ?
C00C C00E H00E 119.5 . . ?
C00L C00F C00A 127.22(19) . . ?
C00L C00F C00C 117.54(19) . . ?
C00A C00F C00C 115.16(19) . . ?
C01C C00G C00B 120.8(2) . . ?
C01C C00G C015 119.2(2) . . ?
C00B C00G C015 120.0(2) . . ?
N005 C00H C00M 108.62(19) . . ?
N005 C00H C00T 125.11(19) . . ?
C00M C00H C00T 126.3(2) . . ?
C00W C00I C00V 118.20(19) . . ?
C00W C00I C00T 118.08(19) . . ?
C00V C00I C00T 123.72(19) . . ?
C016 C00J C009 120.9(2) . . ?
C016 C00J C01H 119.1(2) . . ?
C009 C00J C01H 120.0(2) . . ?
N005 C00K C00P 110.13(19) . . ?
N005 C00K C01F 122.1(2) . . ?
C00P C00K C01F 127.7(2) . . ?
C00F C00L N007 124.32(19) . . ?
C00F C00L C00O 127.71(19) . . ?
N007 C00L C00O 107.93(19) . . ?
C00P C00M C00H 107.2(2) . . ?
C00P C00M H00M 126.4 . . ?
C00H C00M H00M 126.4 . . ?
N006 C00N C00R 110.1(2) . . ?
N006 C00N C01K 121.8(2) . . ?
C00R C00N C01K 127.9(2) . . ?
C00S C00O C00L 107.76(19) . . ?
C00S C00O H00O 126.1 . . ?
C00L C00O H00O 126.1 . . ?
C00M C00P C00K 107.2(2) . . ?
C00M C00P H00P 126.4 . . ?
C00K C00P H00P 126.4 . . ?
C014 C00Q C00B 121.1(2) . . ?
C014 C00Q C01D 118.4(2) . . ?
C00B C00Q C01D 120.5(2) . . ?
C00Y C00R C00N 107.3(2) . . ?
C00Y C00R H00R 126.3 . . ?
C00N C00R H00R 126.3 . . ?
C00O C00S C00D 106.9(2) . . ?
C00O C00S H00S 126.5 . . ?
C00D C00S H00S 126.5 . . ?
C008 C00T C00H 127.15(19) . . ?
C008 C00T C00I 117.03(19) . . ?
C00H C00T C00I 115.74(19) . . ?
N004 C00U C01J 110.53(19) . . ?
N004 C00U C01E 121.90(19) . . ?
C01J C00U C01E 127.6(2) . . ?
O003 C00V C00I 115.55(18) . . ?
O003 C00V C010 122.2(2) . . ?
C00I C00V C010 122.2(2) . . ?
C018 C00W C00I 120.8(2) . . ?
C018 C00W H00W 119.6 . . ?
C00I C00W H00W 119.6 . . ?
O003 C00X C01B 121.5(2) . . ?
O003 C00X C00C 115.96(18) . . ?
C01B C00X C00C 122.6(2) . . ?
C00R C00Y C00A 107.5(2) . . ?
C00R C00Y H00Y 126.3 . . ?
C00A C00Y H00Y 126.3 . . ?
C01G C00Z C009 121.2(2) . . ?
C01G C00Z C01Z 118.1(2) . . ?
C009 C00Z C01Z 120.7(2) . . ?
C017 C010 C00V 117.3(2) . . ?
C017 C010 C01M 122.59(19) . . ?
C00V C010 C01M 119.9(2) . . ?
C019 C011 C00E 119.5(2) . . ?
C019 C011 H011 120.2 . . ?
C00E C011 H011 120.2 . . ?
C01J C012 C008 107.6(2) . . ?
C01J C012 H012 126.2 . . ?
C008 C012 H012 126.2 . . ?
C00D C013 C01S 111.8(2) . . ?
C00D C013 C01L 108.53(19) . . ?
C01S C013 C01L 108.6(2) . . ?
C00D C013 C021 109.4(2) . . ?
C01S C013 C021 109.5(2) . . ?
C01L C013 C021 108.9(2) . . ?
C01I C014 C00Q 122.0(2) . . ?
C01I C014 H014 119.0 . . ?
C00Q C014 H014 119.0 . . ?
C00G C015 H01A 109.5 . . ?
C00G C015 H01B 109.5 . . ?
H01A C015 H01B 109.5 . . ?
C00G C015 H01C 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C00J C016 C01A 122.1(2) . . ?
C00J C016 H016 118.9 . . ?
C01A C016 H016 118.9 . . ?
C018 C017 C010 121.9(2) . . ?
C018 C017 H017 119.0 . . ?
C010 C017 H017 119.0 . . ?
C017 C018 C00W 119.6(2) . . ?
C017 C018 H018 120.2 . . ?
C00W C018 H018 120.2 . . ?
C011 C019 C01B 122.2(2) . . ?
C011 C019 H019 118.9 . . ?
C01B C019 H019 118.9 . . ?
C01G C01A C016 117.5(2) . . ?
C01G C01A C01P 121.8(2) . . ?
C016 C01A C01P 120.7(2) . . ?
C00X C01B C019 116.9(2) . . ?
C00X C01B C01M 119.8(2) . . ?
C019 C01B C01M 122.97(19) . . ?
C01I C01C C00G 122.0(2) . . ?
C01I C01C H01D 119.0 . . ?
C00G C01C H01D 119.0 . . ?
C00Q C01D H01E 109.5 . . ?
C00Q C01D H01F 109.5 . . ?
H01E C01D H01F 109.5 . . ?
C00Q C01D H01G 109.5 . . ?
H01E C01D H01G 109.5 . . ?
H01F C01D H01G 109.5 . . ?
C00U C01E C01R 109.7(2) . . ?
C00U C01E C01X 110.2(2) . . ?
C01R C01E C01X 110.2(2) . . ?
C00U C01E C01N 109.67(19) . . ?
C01R C01E C01N 108.7(2) . . ?
C01X C01E C01N 108.4(2) . . ?
C00K C01F C01W 109.5(2) . . ?
C00K C01F C01V 111.06(19) . . ?
C01W C01F C01V 108.8(2) . . ?
C00K C01F C020 108.5(2) . . ?
C01W C01F C020 109.3(2) . . ?
C01V C01F C020 109.6(2) . . ?
C01A C01G C00Z 121.7(2) . . ?
C01A C01G H01H 119.1 . . ?
C00Z C01G H01H 119.1 . . ?
C00J C01H H01I 109.5 . . ?
C00J C01H H01J 109.5 . . ?
H01I C01H H01J 109.5 . . ?
C00J C01H H01K 109.5 . . ?
H01I C01H H01K 109.5 . . ?
H01J C01H H01K 109.5 . . ?
C014 C01I C01C 117.5(2) . . ?
C014 C01I C022 120.7(2) . . ?
C01C C01I C022 121.8(2) . . ?
C012 C01J C00U 106.9(2) . . ?
C012 C01J H01L 126.5 . . ?
C00U C01J H01L 126.5 . . ?
C00N C01K C01Q 110.5(2) . . ?
C00N C01K C01U 109.8(2) . . ?
C01Q C01K C01U 108.9(2) . . ?
C00N C01K C01O 108.76(19) . . ?
C01Q C01K C01O 110.2(2) . . ?
C01U C01K C01O 108.7(2) . . ?
C013 C01L H01M 109.5 . . ?
C013 C01L H01N 109.5 . . ?
H01M C01L H01N 109.5 . . ?
C013 C01L H01O 109.5 . . ?
H01M C01L H01O 109.5 . . ?
H01N C01L H01O 109.5 . . ?
C01Y C01M C010 111.5(2) . . ?
C01Y C01M C01B 111.0(2) . . ?
C010 C01M C01B 108.62(18) . . ?
C01Y C01M C01T 108.9(2) . . ?
C010 C01M C01T 108.3(2) . . ?
C01B C01M C01T 108.6(2) . . ?
C01E C01N H01P 109.5 . . ?
C01E C01N H01Q 109.5 . . ?
H01P C01N H01Q 109.5 . . ?
C01E C01N H01R 109.5 . . ?
H01P C01N H01R 109.5 . . ?
H01Q C01N H01R 109.5 . . ?
C01K C01O H01S 109.5 . . ?
C01K C01O H01T 109.5 . . ?
H01S C01O H01T 109.5 . . ?
C01K C01O H01U 109.5 . . ?
H01S C01O H01U 109.5 . . ?
H01T C01O H01U 109.5 . . ?
C01A C01P H01V 109.5 . . ?
C01A C01P H01W 109.5 . . ?
H01V C01P H01W 109.5 . . ?
C01A C01P H01X 109.5 . . ?
H01V C01P H01X 109.5 . . ?
H01W C01P H01X 109.5 . . ?
C01K C01Q H01Y 109.5 . . ?
C01K C01Q H 109.5 . . ?
H01Y C01Q H 109.5 . . ?
C01K C01Q HA 109.5 . . ?
H01Y C01Q HA 109.5 . . ?
H C01Q HA 109.5 . . ?
C01E C01R H01Z 109.5 . . ?
C01E C01R HB 109.5 . . ?
H01Z C01R HB 109.5 . . ?
C01E C01R HC 109.5 . . ?
H01Z C01R HC 109.5 . . ?
HB C01R HC 109.5 . . ?
C013 C01S H01 109.5 . . ?
C013 C01S HD 109.5 . . ?
H01 C01S HD 109.5 . . ?
C013 C01S HE 109.5 . . ?
H01 C01S HE 109.5 . . ?
HD C01S HE 109.5 . . ?
C01M C01T H0AA 109.5 . . ?
C01M C01T HF 109.5 . . ?
H0AA C01T HF 109.5 . . ?
C01M C01T HG 109.5 . . ?
H0AA C01T HG 109.5 . . ?
HF C01T HG 109.5 . . ?
C01K C01U H1AA 109.5 . . ?
C01K C01U HH 109.5 . . ?
H1AA C01U HH 109.5 . . ?
C01K C01U HI 109.5 . . ?
H1AA C01U HI 109.5 . . ?
HH C01U HI 109.5 . . ?
C01F C01V H2AA 109.5 . . ?
C01F C01V HJ 109.5 . . ?
H2AA C01V HJ 109.5 . . ?
C01F C01V HK 109.5 . . ?
H2AA C01V HK 109.5 . . ?
HJ C01V HK 109.5 . . ?
C01F C01W H3AA 109.5 . . ?
C01F C01W HL 109.5 . . ?
H3AA C01W HL 109.5 . . ?
C01F C01W HM 109.5 . . ?
H3AA C01W HM 109.5 . . ?
HL C01W HM 109.5 . . ?
C01E C01X H4AA 109.5 . . ?
C01E C01X HN 109.5 . . ?
H4AA C01X HN 109.5 . . ?
C01E C01X HO 109.5 . . ?
H4AA C01X HO 109.5 . . ?
HN C01X HO 109.5 . . ?
C01M C01Y H5AA 109.5 . . ?
C01M C01Y HP 109.5 . . ?
H5AA C01Y HP 109.5 . . ?
C01M C01Y HQ 109.5 . . ?
H5AA C01Y HQ 109.5 . . ?
HP C01Y HQ 109.5 . . ?
C00Z C01Z H6AA 109.5 . . ?
C00Z C01Z HR 109.5 . . ?
H6AA C01Z HR 109.5 . . ?
C00Z C01Z HS 109.5 . . ?
H6AA C01Z HS 109.5 . . ?
HR C01Z HS 109.5 . . ?
C01F C020 H02A 109.5 . . ?
C01F C020 H02B 109.5 . . ?
H02A C020 H02B 109.5 . . ?
C01F C020 H02C 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C013 C021 H02D 109.5 . . ?
C013 C021 H02E 109.5 . . ?
H02D C021 H02E 109.5 . . ?
C013 C021 H02F 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01I C022 H02G 109.5 . . ?
C01I C022 H02H 109.5 . . ?
H02G C022 H02H 109.5 . . ?
C01I C022 H02I 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00U N004 C008 C00T 173.6(2) . . . . ?
Fe01 N004 C008 C00T -30.5(3) . . . . ?
C00U N004 C008 C012 -1.2(2) . . . . ?
Fe01 N004 C008 C012 154.65(16) . . . . ?
C00N N006 C00A C00Y -1.1(2) . . . . ?
Fe02 N006 C00A C00Y -174.37(14) . . . . ?
C00N N006 C00A C00F 178.4(2) . . . . ?
Fe02 N006 C00A C00F 5.2(3) . . . . ?
C00L N007 C00D C00S 1.7(2) . . . . ?
Fe02 N007 C00D C00S -138.97(17) . . . . ?
C00L N007 C00D C013 -176.6(2) . . . . ?
Fe02 N007 C00D C013 42.7(3) . . . . ?
C00X C00C C00E C011 0.8(3) . . . . ?
C00F C00C C00E C011 177.9(2) . . . . ?
C00Y C00A C00F C00L -167.1(2) . . . . ?
N006 C00A C00F C00L 13.5(4) . . . . ?
C00Y C00A C00F C00C 16.5(3) . . . . ?
N006 C00A C00F C00C -163.0(2) . . . . ?
C00E C00C C00F C00L -119.1(2) . . . . ?
C00X C00C C00F C00L 57.8(3) . . . . ?
C00E C00C C00F C00A 57.7(3) . . . . ?
C00X C00C C00F C00A -125.4(2) . . . . ?
C00Q C00B C00G C01C 1.5(3) . . . . ?
Fe02 C00B C00G C01C -171.79(17) . . . . ?
C00Q C00B C00G C015 -179.5(2) . . . . ?
Fe02 C00B C00G C015 7.3(3) . . . . ?
C00K N005 C00H C00M -0.9(2) . . . . ?
Fe01 N005 C00H C00M -169.98(14) . . . . ?
C00K N005 C00H C00T -179.6(2) . . . . ?
Fe01 N005 C00H C00T 11.3(3) . . . . ?
C00Z C009 C00J C016 0.4(3) . . . . ?
Fe01 C009 C00J C016 -179.69(19) . . . . ?
C00Z C009 C00J C01H -178.1(2) . . . . ?
Fe01 C009 C00J C01H 1.8(3) . . . . ?
C00H N005 C00K C00P 1.8(2) . . . . ?
Fe01 N005 C00K C00P 168.39(16) . . . . ?
C00H N005 C00K C01F -174.88(19) . . . . ?
Fe01 N005 C00K C01F -8.3(3) . . . . ?
C00A C00F C00L N007 5.9(4) . . . . ?
C00C C00F C00L N007 -177.72(19) . . . . ?
C00A C00F C00L C00O -176.9(2) . . . . ?
C00C C00F C00L C00O -0.5(3) . . . . ?
C00D N007 C00L C00F 175.8(2) . . . . ?
Fe02 N007 C00L C00F -37.3(3) . . . . ?
C00D N007 C00L C00O -1.9(2) . . . . ?
Fe02 N007 C00L C00O 144.98(15) . . . . ?
N005 C00H C00M C00P -0.3(2) . . . . ?
C00T C00H C00M C00P 178.4(2) . . . . ?
C00A N006 C00N C00R 1.6(3) . . . . ?
Fe02 N006 C00N C00R 173.40(16) . . . . ?
C00A N006 C00N C01K -174.6(2) . . . . ?
Fe02 N006 C00N C01K -2.7(3) . . . . ?
C00F C00L C00O C00S -176.2(2) . . . . ?
N007 C00L C00O C00S 1.3(3) . . . . ?
C00H C00M C00P C00K 1.4(3) . . . . ?
N005 C00K C00P C00M -2.0(3) . . . . ?
C01F C00K C00P C00M 174.4(2) . . . . ?
C00G C00B C00Q C014 -3.0(3) . . . . ?
Fe02 C00B C00Q C014 169.40(17) . . . . ?
C00G C00B C00Q C01D 176.7(2) . . . . ?
Fe02 C00B C00Q C01D -10.9(3) . . . . ?
N006 C00N C00R C00Y -1.4(3) . . . . ?
C01K C00N C00R C00Y 174.4(2) . . . . ?
C00L C00O C00S C00D -0.3(3) . . . . ?
N007 C00D C00S C00O -0.9(3) . . . . ?
C013 C00D C00S C00O 177.4(2) . . . . ?
N004 C008 C00T C00H -1.9(4) . . . . ?
C012 C008 C00T C00H 171.9(2) . . . . ?
N004 C008 C00T C00I 174.70(19) . . . . ?
C012 C008 C00T C00I -11.5(3) . . . . ?
N005 C00H C00T C008 13.4(3) . . . . ?
C00M C00H C00T C008 -165.1(2) . . . . ?
N005 C00H C00T C00I -163.29(19) . . . . ?
C00M C00H C00T C00I 18.2(3) . . . . ?
C00W C00I C00T C008 -106.6(2) . . . . ?
C00V C00I C00T C008 73.6(3) . . . . ?
C00W C00I C00T C00H 70.4(3) . . . . ?
C00V C00I C00T C00H -109.4(2) . . . . ?
C008 N004 C00U C01J 0.1(3) . . . . ?
Fe01 N004 C00U C01J -150.46(18) . . . . ?
C008 N004 C00U C01E -178.6(2) . . . . ?
Fe01 N004 C00U C01E 30.8(3) . . . . ?
C00X O003 C00V C00I -161.3(2) . . . . ?
C00X O003 C00V C010 21.0(3) . . . . ?
C00W C00I C00V O003 -175.6(2) . . . . ?
C00T C00I C00V O003 4.2(3) . . . . ?
C00W C00I C00V C010 2.2(3) . . . . ?
C00T C00I C00V C010 -178.0(2) . . . . ?
C00V C00I C00W C018 -2.4(3) . . . . ?
C00T C00I C00W C018 177.9(2) . . . . ?
C00V O003 C00X C01B -16.8(3) . . . . ?
C00V O003 C00X C00C 163.3(2) . . . . ?
C00E C00C C00X O003 -177.7(2) . . . . ?
C00F C00C C00X O003 5.4(3) . . . . ?
C00E C00C C00X C01B 2.4(3) . . . . ?
C00F C00C C00X C01B -174.5(2) . . . . ?
C00N C00R C00Y C00A 0.7(3) . . . . ?
N006 C00A C00Y C00R 0.2(3) . . . . ?
C00F C00A C00Y C00R -179.3(2) . . . . ?
C00J C009 C00Z C01G 0.7(3) . . . . ?
Fe01 C009 C00Z C01G -179.20(17) . . . . ?
C00J C009 C00Z C01Z 179.6(2) . . . . ?
Fe01 C009 C00Z C01Z -0.3(3) . . . . ?
O003 C00V C010 C017 177.2(2) . . . . ?
C00I C00V C010 C017 -0.4(4) . . . . ?
O003 C00V C010 C01M 2.6(3) . . . . ?
C00I C00V C010 C01M -175.0(2) . . . . ?
C00C C00E C011 C019 -2.3(4) . . . . ?
C00T C008 C012 C01J -172.7(2) . . . . ?
N004 C008 C012 C01J 1.9(3) . . . . ?
N007 C00D C013 C01S 14.2(3) . . . . ?
C00S C00D C013 C01S -163.8(2) . . . . ?
N007 C00D C013 C01L 134.0(2) . . . . ?
C00S C00D C013 C01L -44.0(3) . . . . ?
N007 C00D C013 C021 -107.3(3) . . . . ?
C00S C00D C013 C021 74.7(3) . . . . ?
C00B C00Q C014 C01I 1.8(4) . . . . ?
C01D C00Q C014 C01I -178.0(2) . . . . ?
C009 C00J C016 C01A -1.3(4) . . . . ?
C01H C00J C016 C01A 177.2(2) . . . . ?
C00V C010 C017 C018 -1.3(4) . . . . ?
C01M C010 C017 C018 173.1(2) . . . . ?
C010 C017 C018 C00W 1.1(4) . . . . ?
C00I C00W C018 C017 0.8(4) . . . . ?
C00E C011 C019 C01B 0.7(4) . . . . ?
C00J C016 C01A C01G 1.0(4) . . . . ?
C00J C016 C01A C01P -177.5(2) . . . . ?
O003 C00X C01B C019 176.2(2) . . . . ?
C00C C00X C01B C019 -3.9(4) . . . . ?
O003 C00X C01B C01M -10.4(3) . . . . ?
C00C C00X C01B C01M 169.5(2) . . . . ?
C011 C019 C01B C00X 2.4(4) . . . . ?
C011 C019 C01B C01M -170.8(2) . . . . ?
C00B C00G C01C C01I 1.4(4) . . . . ?
C015 C00G C01C C01I -177.7(2) . . . . ?
N004 C00U C01E C01R 38.0(3) . . . . ?
C01J C00U C01E C01R -140.5(3) . . . . ?
N004 C00U C01E C01X -83.5(3) . . . . ?
C01J C00U C01E C01X 98.0(3) . . . . ?
N004 C00U C01E C01N 157.3(2) . . . . ?
C01J C00U C01E C01N -21.2(4) . . . . ?
N005 C00K C01F C01W -164.5(2) . . . . ?
C00P C00K C01F C01W 19.4(3) . . . . ?
N005 C00K C01F C01V -44.3(3) . . . . ?
C00P C00K C01F C01V 139.6(2) . . . . ?
N005 C00K C01F C020 76.2(3) . . . . ?
C00P C00K C01F C020 -99.9(3) . . . . ?
C016 C01A C01G C00Z 0.1(3) . . . . ?
C01P C01A C01G C00Z 178.6(2) . . . . ?
C009 C00Z C01G C01A -1.0(4) . . . . ?
C01Z C00Z C01G C01A -179.9(2) . . . . ?
C00Q C014 C01I C01C 1.1(4) . . . . ?
C00Q C014 C01I C022 -178.8(3) . . . . ?
C00G C01C C01I C014 -2.7(4) . . . . ?
C00G C01C C01I C022 177.3(3) . . . . ?
C008 C012 C01J C00U -1.8(3) . . . . ?
N004 C00U C01J C012 1.1(3) . . . . ?
C01E C00U C01J C012 179.7(2) . . . . ?
N006 C00N C01K C01Q -56.7(3) . . . . ?
C00R C00N C01K C01Q 127.8(3) . . . . ?
N006 C00N C01K C01U -176.8(2) . . . . ?
C00R C00N C01K C01U 7.7(3) . . . . ?
N006 C00N C01K C01O 64.3(3) . . . . ?
C00R C00N C01K C01O -111.1(3) . . . . ?
C017 C010 C01M C01Y 36.7(3) . . . . ?
C00V C010 C01M C01Y -149.0(2) . . . . ?
C017 C010 C01M C01B 159.3(2) . . . . ?
C00V C010 C01M C01B -26.4(3) . . . . ?
C017 C010 C01M C01T -83.0(3) . . . . ?
C00V C010 C01M C01T 91.3(3) . . . . ?
C00X C01B C01M C01Y 153.1(2) . . . . ?
C019 C01B C01M C01Y -33.9(3) . . . . ?
C00X C01B C01M C010 30.2(3) . . . . ?
C019 C01B C01M C010 -156.7(2) . . . . ?
C00X C01B C01M C01T -87.3(3) . . . . ?
C019 C01B C01M C01T 85.8(3) . . . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_tBudmxFe2OCl2Cp2Co
_database_code_depnum_ccdc_archive 'CCDC 1554788'
_audit_update_record             
;
2017-06-07 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        tBudmxFe2OCl2Cp2Co
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H74 Cl2 Co Fe2 N4 O3'
_chemical_formula_weight         1176.79

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.7553(7)
_cell_length_b                   25.2117(13)
_cell_length_c                   17.9429(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.8730(10)
_cell_angle_gamma                90
_cell_volume                     5762.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      24.95

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             2468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.923
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7177
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   sadabs
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS microfocus tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CMOS area detector  
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42548
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.394
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_full        25.052
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10186
_reflns_number_gt                7931
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT 8.34C (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT 8.34C (Bruker-AXS, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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. All non-H atoms were 
 located in difference-Fourier maps, and then refined anisotropically.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²] 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_number_reflns         10186
_refine_ls_number_parameters     690
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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
Co01 Co 0.73636(3) 0.56598(2) 0.56102(2) 0.01742(9) Uani 1 1 d . . . . .
Fe02 Fe 0.83594(3) 0.37905(2) 0.69831(2) 0.01500(9) Uani 1 1 d . . . . .
Fe03 Fe 0.83519(3) 0.25317(2) 0.78837(2) 0.01643(9) Uani 1 1 d . . . . .
Cl04 Cl 0.95421(5) 0.43439(2) 0.63841(3) 0.02088(14) Uani 1 1 d . . . . .
Cl05 Cl 0.96564(5) 0.20388(3) 0.84632(4) 0.02849(16) Uani 1 1 d . . . . .
O006 O 0.45445(11) 0.31650(6) 0.75316(9) 0.0162(4) Uani 1 1 d . . . . .
O007 O 0.87428(13) 0.31479(6) 0.74695(9) 0.0173(4) Uani 1 1 d . . . . .
N008 N 0.71115(14) 0.36487(7) 0.62226(10) 0.0122(4) Uani 1 1 d . . . . .
N009 N 0.72088(15) 0.26454(7) 0.86267(10) 0.0132(4) Uani 1 1 d . . . . .
O00A O 0.86221(16) 0.02152(8) 0.45429(11) 0.0384(5) Uani 1 1 d . . . . .
N00B N 0.75277(14) 0.42885(7) 0.76675(10) 0.0134(4) Uani 1 1 d . . . . .
N00C N 0.75208(15) 0.20487(7) 0.71539(11) 0.0155(4) Uani 1 1 d . . . . .
C00D C 0.64313(17) 0.42216(9) 0.76708(12) 0.0125(5) Uani 1 1 d . . . . .
C00E C 0.46356(17) 0.40466(9) 0.71555(12) 0.0117(5) Uani 1 1 d . . . . .
C00F C 0.58035(17) 0.39838(8) 0.71022(12) 0.0114(5) Uani 1 1 d . . . . .
C00G C 0.40004(17) 0.36149(9) 0.73221(12) 0.0122(5) Uani 1 1 d . . . . .
C00H C 0.64246(18) 0.21057(9) 0.71300(13) 0.0148(5) Uani 1 1 d . . . . .
C00I C 0.29238(17) 0.26591(9) 0.74835(12) 0.0132(5) Uani 1 1 d . . . . .
C00J C 0.40148(17) 0.26881(9) 0.75324(12) 0.0132(5) Uani 1 1 d . . . . .
C00K C 0.60852(17) 0.37314(9) 0.64479(12) 0.0129(5) Uani 1 1 d . . . . .
C00L C 0.29076(17) 0.36413(9) 0.72752(12) 0.0132(5) Uani 1 1 d . . . . .
C00M C 0.61728(17) 0.25135(9) 0.83978(13) 0.0131(5) Uani 1 1 d . . . . .
C00N C 0.24521(18) 0.41243(9) 0.70718(13) 0.0152(5) Uani 1 1 d . . . . .
H00N H 0.1709 0.4154 0.7033 0.018 Uiso 1 1 calc R U . . .
C00O C 0.46577(17) 0.22397(9) 0.75976(13) 0.0139(5) Uani 1 1 d . . . . .
C00P C 0.71793(19) 0.28315(9) 0.93347(13) 0.0163(5) Uani 1 1 d . . . . .
C00Q C 0.58291(18) 0.22987(9) 0.77068(13) 0.0127(5) Uani 1 1 d . . . . .
C00R C 0.77968(18) 0.45868(9) 0.82786(13) 0.0160(5) Uani 1 1 d . . . . .
C00S C 0.70126(18) 0.34223(9) 0.55422(13) 0.0152(5) Uani 1 1 d . . . . .
C00T C 0.41440(18) 0.45248(9) 0.69632(13) 0.0154(5) Uani 1 1 d . . . . .
H00T H 0.4556 0.4827 0.6858 0.018 Uiso 1 1 calc R U . . .
C00U C 0.60617(19) 0.44708(9) 0.83154(13) 0.0179(5) Uani 1 1 d . . . . .
H00U H 0.5355 0.4480 0.8459 0.022 Uiso 1 1 calc R U . . .
C00V C 0.81204(19) 0.30126(10) 0.98223(13) 0.0188(6) Uani 1 1 d . . . . .
C00W C 0.30590(18) 0.45617(9) 0.69244(13) 0.0170(5) Uani 1 1 d . . . . .
H00W H 0.2731 0.4890 0.6796 0.020 Uiso 1 1 calc R U . . .
C00X C 0.24783(19) 0.21528(9) 0.74879(13) 0.0173(5) Uani 1 1 d . . . . .
H00X H 0.1736 0.2118 0.7457 0.021 Uiso 1 1 calc R U . . .
C00Y C 0.22462(17) 0.31588(9) 0.74735(14) 0.0161(5) Uani 1 1 d . . . . .
C00Z C 0.69035(19) 0.46946(10) 0.86921(13) 0.0193(6) Uani 1 1 d . . . . .
H00Z H 0.6893 0.4887 0.9147 0.023 Uiso 1 1 calc R U . . .
C010 C 0.53693(18) 0.35363(10) 0.58844(13) 0.0179(5) Uani 1 1 d . . . . .
H010 H 0.4626 0.3536 0.5897 0.022 Uiso 1 1 calc R U . . .
C011 C 0.30918(19) 0.17037(10) 0.75361(14) 0.0210(6) Uani 1 1 d . . . . .
H011 H 0.2771 0.1364 0.7533 0.025 Uiso 1 1 calc R U . . .
C012 C 0.6011(2) 0.18905(10) 0.64479(14) 0.0206(6) Uani 1 1 d . . . . .
H012 H 0.5292 0.1883 0.6282 0.025 Uiso 1 1 calc R U . . .
C013 C 0.8424(2) 0.61136(10) 0.61949(16) 0.0303(7) Uani 1 1 d . . . . .
H013 H 0.8464 0.6165 0.6720 0.036 Uiso 1 1 calc R U . . .
C014 C 0.55185(19) 0.26226(10) 0.89905(14) 0.0205(6) Uani 1 1 d . . . . .
H014 H 0.4780 0.2572 0.8987 0.025 Uiso 1 1 calc R U . . .
C015 C 0.6938(2) 0.49159(10) 0.59067(16) 0.0290(7) Uani 1 1 d . . . . .
H015 H 0.7399 0.4638 0.6067 0.035 Uiso 1 1 calc R U . . .
C016 C 0.41820(18) 0.17467(9) 0.75900(13) 0.0176(5) Uani 1 1 d . . . . .
H016 H 0.4601 0.1435 0.7622 0.021 Uiso 1 1 calc R U . . .
C017 C 0.79204(19) 0.32860(10) 0.50602(13) 0.0194(6) Uani 1 1 d . . . . .
C018 C 0.77539(19) 0.17888(9) 0.65125(14) 0.0191(6) Uani 1 1 d . . . . .
C019 C 0.6141(2) 0.28143(11) 0.95704(14) 0.0242(6) Uani 1 1 d . . . . .
H019 H 0.5917 0.2917 1.0046 0.029 Uiso 1 1 calc R U . . .
C01A C 0.59450(19) 0.33486(10) 0.53193(13) 0.0201(6) Uani 1 1 d . . . . .
H01A H 0.5678 0.3197 0.4863 0.024 Uiso 1 1 calc R U . . .
C01B C 0.88171(19) 0.15444(10) 0.63740(14) 0.0218(6) Uani 1 1 d . . . . .
C01C C 0.88831(19) 0.48272(10) 0.84365(13) 0.0194(6) Uani 1 1 d . . . . .
C01D C 0.6834(2) 0.16950(10) 0.60723(15) 0.0255(6) Uani 1 1 d . . . . .
H01D H 0.6790 0.1526 0.5599 0.031 Uiso 1 1 calc R U . . .
C01E C 0.97724(19) 0.44243(10) 0.83799(15) 0.0256(6) Uani 1 1 d . . . . .
H01B H 0.9717 0.4155 0.8769 0.038 Uiso 1 1 calc R U . . .
H01C H 1.0450 0.4606 0.8446 0.038 Uiso 1 1 calc R U . . .
H01E H 0.9720 0.4254 0.7888 0.038 Uiso 1 1 calc R U . . .
C01F C 0.6484(2) 0.52925(11) 0.63659(16) 0.0309(7) Uani 1 1 d . . . . .
H0AA H 0.6583 0.5314 0.6893 0.037 Uiso 1 1 calc R U . . .
C01G C 0.97456(19) 0.19162(10) 0.65060(15) 0.0236(6) Uani 1 1 d . . . . .
H01F H 0.9705 0.2202 0.6135 0.035 Uiso 1 1 calc R U . . .
H01G H 1.0400 0.1718 0.6460 0.035 Uiso 1 1 calc R U . . .
H01H H 0.9730 0.2068 0.7008 0.035 Uiso 1 1 calc R U . . .
C01H C 0.8447(2) -0.04656(11) 0.36372(15) 0.0267(6) Uani 1 1 d . . . . .
H8AA H 0.8350 -0.0855 0.3627 0.032 Uiso 1 1 calc R U . . .
H H 0.8812 -0.0354 0.3189 0.032 Uiso 1 1 calc R U . . .
C01I C 0.6588(2) 0.50235(11) 0.51645(17) 0.0326(7) Uani 1 1 d . . . . .
H1AA H 0.6773 0.4830 0.4736 0.039 Uiso 1 1 calc R U . . .
C01J C 0.7566(2) 0.28487(11) 0.45074(15) 0.0306(7) Uani 1 1 d . . . . .
H01I H 0.7335 0.2538 0.4784 0.046 Uiso 1 1 calc R U . . .
H01J H 0.8154 0.2749 0.4205 0.046 Uiso 1 1 calc R U . . .
H01K H 0.6984 0.2980 0.4181 0.046 Uiso 1 1 calc R U . . .
C01K C 0.9046(2) -0.02894(10) 0.43489(15) 0.0271(6) Uani 1 1 d . . . . .
H9AA H 0.8954 -0.0549 0.4754 0.032 Uiso 1 1 calc R U . . .
HA H 0.9805 -0.0258 0.4264 0.032 Uiso 1 1 calc R U . . .
C01L C 0.90266(19) 0.52784(10) 0.78781(14) 0.0231(6) Uani 1 1 d . . . . .
H01L H 0.8979 0.5136 0.7369 0.035 Uiso 1 1 calc R U . . .
H01M H 0.9716 0.5443 0.7975 0.035 Uiso 1 1 calc R U . . .
H01N H 0.8476 0.5545 0.7933 0.035 Uiso 1 1 calc R U . . .
C01M C 0.8869(2) 0.30840(11) 0.55312(15) 0.0285(7) Uani 1 1 d . . . . .
H01O H 0.9195 0.3380 0.5810 0.043 Uiso 1 1 calc R U . . .
H01P H 0.9379 0.2928 0.5204 0.043 Uiso 1 1 calc R U . . .
H01Q H 0.8641 0.2814 0.5881 0.043 Uiso 1 1 calc R U . . .
C01N C 0.8937(2) 0.57146(12) 0.58065(18) 0.0358(7) Uani 1 1 d . . . . .
H2AA H 0.9382 0.5448 0.6021 0.043 Uiso 1 1 calc R U . . .
C01O C 0.8225(2) 0.37797(11) 0.46158(15) 0.0286(6) Uani 1 1 d . . . . .
H01R H 0.7615 0.3904 0.4312 0.043 Uiso 1 1 calc R U . . .
H01S H 0.8793 0.3689 0.4290 0.043 Uiso 1 1 calc R U . . .
H01T H 0.8463 0.4060 0.4962 0.043 Uiso 1 1 calc R U . . .
C01P C 0.7757(2) 0.03398(11) 0.40365(15) 0.0319(7) Uani 1 1 d . . . . .
H0BA H 0.7977 0.0590 0.3649 0.038 Uiso 1 1 calc R U . . .
HB H 0.7181 0.0504 0.4306 0.038 Uiso 1 1 calc R U . . .
C01Q C 0.1312(2) 0.30974(10) 0.69052(17) 0.0318(7) Uani 1 1 d . . . . .
H01U H 0.1568 0.2994 0.6420 0.048 Uiso 1 1 calc R U . . .
H01V H 0.0936 0.3435 0.6855 0.048 Uiso 1 1 calc R U . . .
H01W H 0.0835 0.2824 0.7078 0.048 Uiso 1 1 calc R U . . .
C01R C 0.8939(2) 0.10677(10) 0.69104(16) 0.0292(7) Uani 1 1 d . . . . .
H01X H 0.8962 0.1195 0.7427 0.044 Uiso 1 1 calc R U . . .
H01Y H 0.9591 0.0878 0.6818 0.044 Uiso 1 1 calc R U . . .
HC H 0.8341 0.0827 0.6827 0.044 Uiso 1 1 calc R U . . .
C01S C 0.7987(2) 0.62239(11) 0.49579(16) 0.0346(7) Uani 1 1 d . . . . .
H3AA H 0.7684 0.6359 0.4502 0.042 Uiso 1 1 calc R U . . .
C01T C 0.7842(2) 0.64241(10) 0.56737(16) 0.0316(7) Uani 1 1 d . . . . .
H4AA H 0.7419 0.6721 0.5787 0.038 Uiso 1 1 calc R U . . .
C01U C 0.8948(2) 0.50667(12) 0.92252(15) 0.0352(7) Uani 1 1 d . . . . .
H01Z H 0.8416 0.5345 0.9260 0.053 Uiso 1 1 calc R U . . .
HD H 0.9647 0.5220 0.9327 0.053 Uiso 1 1 calc R U . . .
HE H 0.8823 0.4789 0.9592 0.053 Uiso 1 1 calc R U . . .
C01V C 0.5917(2) 0.54675(11) 0.51678(18) 0.0362(7) Uani 1 1 d . . . . .
H5AA H 0.5568 0.5626 0.4744 0.043 Uiso 1 1 calc R U . . .
C01W C 0.8669(2) 0.57823(12) 0.50388(18) 0.0396(8) Uani 1 1 d . . . . .
H6AA H 0.8906 0.5569 0.4645 0.048 Uiso 1 1 calc R U . . .
C01X C 0.7400(2) -0.01798(11) 0.36866(16) 0.0307(7) Uani 1 1 d . . . . .
H1BA H 0.7051 -0.0126 0.3187 0.037 Uiso 1 1 calc R U . . .
HF H 0.6921 -0.0374 0.4008 0.037 Uiso 1 1 calc R U . . .
C01Y C 0.5857(2) 0.56337(11) 0.59103(18) 0.0354(7) Uani 1 1 d . . . . .
H7AA H 0.5461 0.5926 0.6077 0.042 Uiso 1 1 calc R U . . .
C01Z C 0.1839(2) 0.32461(10) 0.82588(16) 0.0299(7) Uani 1 1 d . . . . .
H01 H 0.1429 0.2937 0.8401 0.045 Uiso 1 1 calc R U . . .
HG H 0.1393 0.3563 0.8256 0.045 Uiso 1 1 calc R U . . .
HH H 0.2435 0.3294 0.8618 0.045 Uiso 1 1 calc R U . . .
C020 C 0.8827(2) 0.13496(12) 0.55662(15) 0.0333(7) Uani 1 1 d . . . . .
H02A H 0.8318 0.1062 0.5490 0.050 Uiso 1 1 calc R U . . .
H02B H 0.9530 0.1220 0.5465 0.050 Uiso 1 1 calc R U . . .
H02C H 0.8641 0.1643 0.5226 0.050 Uiso 1 1 calc R U . . .
C021 C 0.8956(2) 0.32689(13) 0.93700(16) 0.0404(8) Uani 1 1 d . . . . .
H02D H 0.9289 0.2998 0.9069 0.061 Uiso 1 1 calc R U . . .
H02E H 0.9486 0.3435 0.9708 0.061 Uiso 1 1 calc R U . . .
H02F H 0.8632 0.3539 0.9040 0.061 Uiso 1 1 calc R U . . .
C022 C 0.8575(2) 0.25292(11) 1.02487(17) 0.0376(8) Uani 1 1 d . . . . .
H02G H 0.8039 0.2379 1.0559 0.056 Uiso 1 1 calc R U . . .
H02H H 0.9183 0.2639 1.0567 0.056 Uiso 1 1 calc R U . . .
H02I H 0.8794 0.2262 0.9892 0.056 Uiso 1 1 calc R U . . .
C023 C 0.7765(2) 0.34139(14) 1.03945(18) 0.0496(9) Uani 1 1 d . . . . .
H02J H 0.7453 0.3722 1.0135 0.074 Uiso 1 1 calc R U . . .
H02K H 0.8372 0.3528 1.0712 0.074 Uiso 1 1 calc R U . . .
H02L H 0.7244 0.3249 1.0704 0.074 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 C01T 2.023(3) . ?
Co01 C01Y 2.023(3) . ?
Co01 C01W 2.023(3) . ?
Co01 C013 2.024(3) . ?
Co01 C01N 2.024(3) . ?
Co01 C01F 2.026(3) . ?
Co01 C01I 2.028(3) . ?
Co01 C01S 2.029(3) . ?
Co01 C01V 2.031(3) . ?
Co01 C015 2.031(3) . ?
Fe02 O007 1.8928(15) . ?
Fe02 N008 2.0749(19) . ?
Fe02 N00B 2.0834(19) . ?
Fe02 Cl04 2.3538(7) . ?
Fe03 O007 1.8034(15) . ?
Fe03 N009 2.0446(19) . ?
Fe03 N00C 2.0451(19) . ?
Fe03 Cl05 2.2849(7) . ?
O006 C00G 1.372(3) . ?
O006 C00J 1.379(3) . ?
N008 C00S 1.348(3) . ?
N008 C00K 1.405(3) . ?
N009 C00P 1.356(3) . ?
N009 C00M 1.404(3) . ?
O00A C01P 1.429(3) . ?
O00A C01K 1.432(3) . ?
N00B C00R 1.359(3) . ?
N00B C00D 1.409(3) . ?
N00C C018 1.370(3) . ?
N00C C00H 1.404(3) . ?
C00D C00F 1.400(3) . ?
C00D C00U 1.418(3) . ?
C00E C00T 1.394(3) . ?
C00E C00G 1.398(3) . ?
C00E C00F 1.506(3) . ?
C00F C00K 1.398(3) . ?
C00G C00L 1.394(3) . ?
C00H C00Q 1.401(3) . ?
C00H C012 1.416(3) . ?
C00I C00J 1.392(3) . ?
C00I C00X 1.398(3) . ?
C00I C00Y 1.527(3) . ?
C00J C00O 1.398(3) . ?
C00K C010 1.416(3) . ?
C00L C00N 1.390(3) . ?
C00L C00Y 1.532(3) . ?
C00M C00Q 1.403(3) . ?
C00M C014 1.411(3) . ?
C00N C00W 1.380(3) . ?
C00N H00N 0.9500 . ?
C00O C016 1.383(3) . ?
C00O C00Q 1.505(3) . ?
C00P C019 1.411(3) . ?
C00P C00V 1.520(3) . ?
C00R C00Z 1.417(3) . ?
C00R C01C 1.526(3) . ?
C00S C01A 1.412(3) . ?
C00S C017 1.519(3) . ?
C00T C00W 1.385(3) . ?
C00T H00T 0.9500 . ?
C00U C00Z 1.362(3) . ?
C00U H00U 0.9500 . ?
C00V C021 1.516(4) . ?
C00V C023 1.526(4) . ?
C00V C022 1.537(4) . ?
C00W H00W 0.9500 . ?
C00X C011 1.377(3) . ?
C00X H00X 0.9500 . ?
C00Y C01Q 1.537(3) . ?
C00Y C01Z 1.542(3) . ?
C00Z H00Z 0.9500 . ?
C010 C01A 1.366(3) . ?
C010 H010 0.9500 . ?
C011 C016 1.393(3) . ?
C011 H011 0.9500 . ?
C012 C01D 1.367(3) . ?
C012 H012 0.9500 . ?
C013 C01T 1.403(4) . ?
C013 C01N 1.404(4) . ?
C013 H013 0.9500 . ?
C014 C019 1.366(4) . ?
C014 H014 0.9500 . ?
C015 C01F 1.401(4) . ?
C015 C01I 1.410(4) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 C01M 1.528(3) . ?
C017 C01J 1.536(3) . ?
C017 C01O 1.539(4) . ?
C018 C01D 1.402(4) . ?
C018 C01B 1.521(3) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01B C01G 1.520(3) . ?
C01B C020 1.531(4) . ?
C01B C01R 1.543(4) . ?
C01C C01E 1.530(3) . ?
C01C C01L 1.533(3) . ?
C01C C01U 1.537(3) . ?
C01D H01D 0.9500 . ?
C01E H01B 0.9800 . ?
C01E H01C 0.9800 . ?
C01E H01E 0.9800 . ?
C01F C01Y 1.408(4) . ?
C01F H0AA 0.9500 . ?
C01G H01F 0.9800 . ?
C01G H01G 0.9800 . ?
C01G H01H 0.9800 . ?
C01H C01K 1.522(4) . ?
C01H C01X 1.523(3) . ?
C01H H8AA 0.9900 . ?
C01H H 0.9900 . ?
C01I C01V 1.409(4) . ?
C01I H1AA 0.9500 . ?
C01J H01I 0.9800 . ?
C01J H01J 0.9800 . ?
C01J H01K 0.9800 . ?
C01K H9AA 0.9900 . ?
C01K HA 0.9900 . ?
C01L H01L 0.9800 . ?
C01L H01M 0.9800 . ?
C01L H01N 0.9800 . ?
C01M H01O 0.9800 . ?
C01M H01P 0.9800 . ?
C01M H01Q 0.9800 . ?
C01N C01W 1.413(4) . ?
C01N H2AA 0.9500 . ?
C01O H01R 0.9800 . ?
C01O H01S 0.9800 . ?
C01O H01T 0.9800 . ?
C01P C01X 1.513(4) . ?
C01P H0BA 0.9900 . ?
C01P HB 0.9900 . ?
C01Q H01U 0.9800 . ?
C01Q H01V 0.9800 . ?
C01Q H01W 0.9800 . ?
C01R H01X 0.9800 . ?
C01R H01Y 0.9800 . ?
C01R HC 0.9800 . ?
C01S C01T 1.401(4) . ?
C01S C01W 1.416(4) . ?
C01S H3AA 0.9500 . ?
C01T H4AA 0.9500 . ?
C01U H01Z 0.9800 . ?
C01U HD 0.9800 . ?
C01U HE 0.9800 . ?
C01V C01Y 1.402(4) . ?
C01V H5AA 0.9500 . ?
C01W H6AA 0.9500 . ?
C01X H1BA 0.9900 . ?
C01X HF 0.9900 . ?
C01Y H7AA 0.9500 . ?
C01Z H01 0.9800 . ?
C01Z HG 0.9800 . ?
C01Z HH 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C022 H02I 0.9800 . ?
C023 H02J 0.9800 . ?
C023 H02K 0.9800 . ?
C023 H02L 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
C01T Co01 C01Y 107.69(12) . . ?
C01T Co01 C01W 68.25(12) . . ?
C01Y Co01 C01W 163.20(14) . . ?
C01T Co01 C013 40.58(11) . . ?
C01Y Co01 C013 119.97(12) . . ?
C01W Co01 C013 68.32(12) . . ?
C01T Co01 C01N 68.39(12) . . ?
C01Y Co01 C01N 154.50(13) . . ?
C01W Co01 C01N 40.86(12) . . ?
C013 Co01 C01N 40.58(11) . . ?
C01T Co01 C01F 124.97(12) . . ?
C01Y Co01 C01F 40.70(12) . . ?
C01W Co01 C01F 155.00(13) . . ?
C013 Co01 C01F 106.82(12) . . ?
C01N Co01 C01F 119.46(12) . . ?
C01T Co01 C01I 156.29(12) . . ?
C01Y Co01 C01I 68.16(12) . . ?
C01W Co01 C01I 108.59(12) . . ?
C013 Co01 C01I 162.12(12) . . ?
C01N Co01 C01I 125.62(12) . . ?
C01F Co01 C01I 68.09(12) . . ?
C01T Co01 C01S 40.45(11) . . ?
C01Y Co01 C01S 125.54(13) . . ?
C01W Co01 C01S 40.91(12) . . ?
C013 Co01 C01S 68.40(12) . . ?
C01N Co01 C01S 68.83(12) . . ?
C01F Co01 C01S 162.21(12) . . ?
C01I Co01 C01S 121.63(12) . . ?
C01T Co01 C01V 121.00(12) . . ?
C01Y Co01 C01V 40.48(12) . . ?
C01W Co01 C01V 126.41(13) . . ?
C013 Co01 C01V 155.24(12) . . ?
C01N Co01 C01V 163.27(13) . . ?
C01F Co01 C01V 68.27(12) . . ?
C01I Co01 C01V 40.63(11) . . ?
C01S Co01 C01V 108.45(12) . . ?
C01T Co01 C015 161.60(12) . . ?
C01Y Co01 C015 68.29(11) . . ?
C01W Co01 C015 120.77(12) . . ?
C013 Co01 C015 124.53(11) . . ?
C01N Co01 C015 107.05(11) . . ?
C01F Co01 C015 40.40(11) . . ?
C01I Co01 C015 40.64(11) . . ?
C01S Co01 C015 156.34(12) . . ?
C01V Co01 C015 68.42(11) . . ?
O007 Fe02 N008 109.13(7) . . ?
O007 Fe02 N00B 111.81(7) . . ?
N008 Fe02 N00B 95.45(7) . . ?
O007 Fe02 Cl04 124.14(5) . . ?
N008 Fe02 Cl04 106.85(5) . . ?
N00B Fe02 Cl04 105.60(5) . . ?
O007 Fe03 N009 111.65(7) . . ?
O007 Fe03 N00C 113.22(8) . . ?
N009 Fe03 N00C 97.90(8) . . ?
O007 Fe03 Cl05 116.49(6) . . ?
N009 Fe03 Cl05 107.85(6) . . ?
N00C Fe03 Cl05 108.05(6) . . ?
C00G O006 C00J 118.67(17) . . ?
Fe03 O007 Fe02 148.98(10) . . ?
C00S N008 C00K 106.09(19) . . ?
C00S N008 Fe02 134.63(15) . . ?
C00K N008 Fe02 118.72(14) . . ?
C00P N009 C00M 106.62(18) . . ?
C00P N009 Fe03 135.51(16) . . ?
C00M N009 Fe03 117.87(15) . . ?
C01P O00A C01K 109.3(2) . . ?
C00R N00B C00D 105.87(18) . . ?
C00R N00B Fe02 133.90(16) . . ?
C00D N00B Fe02 117.72(14) . . ?
C018 N00C C00H 106.33(19) . . ?
C018 N00C Fe03 134.06(16) . . ?
C00H N00C Fe03 116.23(15) . . ?
C00F C00D N00B 125.4(2) . . ?
C00F C00D C00U 125.7(2) . . ?
N00B C00D C00U 108.7(2) . . ?
C00T C00E C00G 117.9(2) . . ?
C00T C00E C00F 120.6(2) . . ?
C00G C00E C00F 121.2(2) . . ?
C00K C00F C00D 130.2(2) . . ?
C00K C00F C00E 113.4(2) . . ?
C00D C00F C00E 116.12(19) . . ?
O006 C00G C00L 123.1(2) . . ?
O006 C00G C00E 114.29(19) . . ?
C00L C00G C00E 122.6(2) . . ?
C00Q C00H N00C 126.1(2) . . ?
C00Q C00H C012 125.4(2) . . ?
N00C C00H C012 108.3(2) . . ?
C00J C00I C00X 116.9(2) . . ?
C00J C00I C00Y 121.4(2) . . ?
C00X C00I C00Y 121.6(2) . . ?
O006 C00J C00I 122.3(2) . . ?
O006 C00J C00O 114.82(19) . . ?
C00I C00J C00O 122.9(2) . . ?
C00F C00K N008 126.3(2) . . ?
C00F C00K C010 125.0(2) . . ?
N008 C00K C010 108.65(19) . . ?
C00N C00L C00G 117.5(2) . . ?
C00N C00L C00Y 121.9(2) . . ?
C00G C00L C00Y 120.6(2) . . ?
C00Q C00M N009 126.7(2) . . ?
C00Q C00M C014 124.8(2) . . ?
N009 C00M C014 108.5(2) . . ?
C00W C00N C00L 121.3(2) . . ?
C00W C00N H00N 119.4 . . ?
C00L C00N H00N 119.4 . . ?
C016 C00O C00J 118.1(2) . . ?
C016 C00O C00Q 121.5(2) . . ?
C00J C00O C00Q 120.4(2) . . ?
N009 C00P C019 109.9(2) . . ?
N009 C00P C00V 125.8(2) . . ?
C019 C00P C00V 124.2(2) . . ?
C00H C00Q C00M 129.0(2) . . ?
C00H C00Q C00O 116.2(2) . . ?
C00M C00Q C00O 114.7(2) . . ?
N00B C00R C00Z 110.6(2) . . ?
N00B C00R C01C 124.0(2) . . ?
C00Z C00R C01C 125.0(2) . . ?
N008 C00S C01A 110.9(2) . . ?
N008 C00S C017 124.9(2) . . ?
C01A C00S C017 124.1(2) . . ?
C00W C00T C00E 120.4(2) . . ?
C00W C00T H00T 119.8 . . ?
C00E C00T H00T 119.8 . . ?
C00Z C00U C00D 107.6(2) . . ?
C00Z C00U H00U 126.2 . . ?
C00D C00U H00U 126.2 . . ?
C021 C00V C00P 112.1(2) . . ?
C021 C00V C023 108.5(2) . . ?
C00P C00V C023 109.5(2) . . ?
C021 C00V C022 110.3(2) . . ?
C00P C00V C022 108.4(2) . . ?
C023 C00V C022 107.9(2) . . ?
C00N C00W C00T 120.3(2) . . ?
C00N C00W H00W 119.8 . . ?
C00T C00W H00W 119.8 . . ?
C011 C00X C00I 121.4(2) . . ?
C011 C00X H00X 119.3 . . ?
C00I C00X H00X 119.3 . . ?
C00I C00Y C00L 109.86(18) . . ?
C00I C00Y C01Q 110.1(2) . . ?
C00L C00Y C01Q 110.10(19) . . ?
C00I C00Y C01Z 108.87(19) . . ?
C00L C00Y C01Z 108.3(2) . . ?
C01Q C00Y C01Z 109.6(2) . . ?
C00U C00Z C00R 107.2(2) . . ?
C00U C00Z H00Z 126.4 . . ?
C00R C00Z H00Z 126.4 . . ?
C01A C010 C00K 107.4(2) . . ?
C01A C010 H010 126.3 . . ?
C00K C010 H010 126.3 . . ?
C00X C011 C016 120.2(2) . . ?
C00X C011 H011 119.9 . . ?
C016 C011 H011 119.9 . . ?
C01D C012 C00H 107.6(2) . . ?
C01D C012 H012 126.2 . . ?
C00H C012 H012 126.2 . . ?
C01T C013 C01N 108.2(3) . . ?
C01T C013 Co01 69.66(15) . . ?
C01N C013 Co01 69.72(16) . . ?
C01T C013 H013 125.9 . . ?
C01N C013 H013 125.9 . . ?
Co01 C013 H013 126.3 . . ?
C019 C014 C00M 107.4(2) . . ?
C019 C014 H014 126.3 . . ?
C00M C014 H014 126.3 . . ?
C01F C015 C01I 107.7(2) . . ?
C01F C015 Co01 69.63(15) . . ?
C01I C015 Co01 69.56(15) . . ?
C01F C015 H015 126.1 . . ?
C01I C015 H015 126.1 . . ?
Co01 C015 H015 126.2 . . ?
C00O C016 C011 120.4(2) . . ?
C00O C016 H016 119.8 . . ?
C011 C016 H016 119.8 . . ?
C00S C017 C01M 111.4(2) . . ?
C00S C017 C01J 108.8(2) . . ?
C01M C017 C01J 108.5(2) . . ?
C00S C017 C01O 109.4(2) . . ?
C01M C017 C01O 110.0(2) . . ?
C01J C017 C01O 108.7(2) . . ?
N00C C018 C01D 110.1(2) . . ?
N00C C018 C01B 124.3(2) . . ?
C01D C018 C01B 124.6(2) . . ?
C014 C019 C00P 107.5(2) . . ?
C014 C019 H019 126.2 . . ?
C00P C019 H019 126.2 . . ?
C010 C01A C00S 106.9(2) . . ?
C010 C01A H01A 126.5 . . ?
C00S C01A H01A 126.5 . . ?
C01G C01B C018 114.8(2) . . ?
C01G C01B C020 107.6(2) . . ?
C018 C01B C020 109.6(2) . . ?
C01G C01B C01R 109.3(2) . . ?
C018 C01B C01R 106.0(2) . . ?
C020 C01B C01R 109.6(2) . . ?
C00R C01C C01E 113.2(2) . . ?
C00R C01C C01L 108.1(2) . . ?
C01E C01C C01L 109.6(2) . . ?
C00R C01C C01U 109.5(2) . . ?
C01E C01C C01U 108.4(2) . . ?
C01L C01C C01U 107.9(2) . . ?
C012 C01D C018 107.7(2) . . ?
C012 C01D H01D 126.2 . . ?
C018 C01D H01D 126.2 . . ?
C01C C01E H01B 109.5 . . ?
C01C C01E H01C 109.5 . . ?
H01B C01E H01C 109.5 . . ?
C01C C01E H01E 109.5 . . ?
H01B C01E H01E 109.5 . . ?
H01C C01E H01E 109.5 . . ?
C015 C01F C01Y 108.2(3) . . ?
C015 C01F Co01 69.97(15) . . ?
C01Y C01F Co01 69.50(16) . . ?
C015 C01F H0AA 125.9 . . ?
C01Y C01F H0AA 125.9 . . ?
Co01 C01F H0AA 126.2 . . ?
C01B C01G H01F 109.5 . . ?
C01B C01G H01G 109.5 . . ?
H01F C01G H01G 109.5 . . ?
C01B C01G H01H 109.5 . . ?
H01F C01G H01H 109.5 . . ?
H01G C01G H01H 109.5 . . ?
C01K C01H C01X 102.6(2) . . ?
C01K C01H H8AA 111.2 . . ?
C01X C01H H8AA 111.2 . . ?
C01K C01H H 111.2 . . ?
C01X C01H H 111.2 . . ?
H8AA C01H H 109.2 . . ?
C01V C01I C015 108.2(3) . . ?
C01V C01I Co01 69.79(16) . . ?
C015 C01I Co01 69.79(15) . . ?
C01V C01I H1AA 125.9 . . ?
C015 C01I H1AA 125.9 . . ?
Co01 C01I H1AA 126.1 . . ?
C017 C01J H01I 109.5 . . ?
C017 C01J H01J 109.5 . . ?
H01I C01J H01J 109.5 . . ?
C017 C01J H01K 109.5 . . ?
H01I C01J H01K 109.5 . . ?
H01J C01J H01K 109.5 . . ?
O00A C01K C01H 106.4(2) . . ?
O00A C01K H9AA 110.4 . . ?
C01H C01K H9AA 110.4 . . ?
O00A C01K HA 110.4 . . ?
C01H C01K HA 110.4 . . ?
H9AA C01K HA 108.6 . . ?
C01C C01L H01L 109.5 . . ?
C01C C01L H01M 109.5 . . ?
H01L C01L H01M 109.5 . . ?
C01C C01L H01N 109.5 . . ?
H01L C01L H01N 109.5 . . ?
H01M C01L H01N 109.5 . . ?
C017 C01M H01O 109.5 . . ?
C017 C01M H01P 109.5 . . ?
H01O C01M H01P 109.5 . . ?
C017 C01M H01Q 109.5 . . ?
H01O C01M H01Q 109.5 . . ?
H01P C01M H01Q 109.5 . . ?
C013 C01N C01W 107.6(3) . . ?
C013 C01N Co01 69.69(16) . . ?
C01W C01N Co01 69.51(17) . . ?
C013 C01N H2AA 126.2 . . ?
C01W C01N H2AA 126.2 . . ?
Co01 C01N H2AA 126.1 . . ?
C017 C01O H01R 109.5 . . ?
C017 C01O H01S 109.5 . . ?
H01R C01O H01S 109.5 . . ?
C017 C01O H01T 109.5 . . ?
H01R C01O H01T 109.5 . . ?
H01S C01O H01T 109.5 . . ?
O00A C01P C01X 106.3(2) . . ?
O00A C01P H0BA 110.5 . . ?
C01X C01P H0BA 110.5 . . ?
O00A C01P HB 110.5 . . ?
C01X C01P HB 110.5 . . ?
H0BA C01P HB 108.7 . . ?
C00Y C01Q H01U 109.5 . . ?
C00Y C01Q H01V 109.5 . . ?
H01U C01Q H01V 109.5 . . ?
C00Y C01Q H01W 109.5 . . ?
H01U C01Q H01W 109.5 . . ?
H01V C01Q H01W 109.5 . . ?
C01B C01R H01X 109.5 . . ?
C01B C01R H01Y 109.5 . . ?
H01X C01R H01Y 109.5 . . ?
C01B C01R HC 109.5 . . ?
H01X C01R HC 109.5 . . ?
H01Y C01R HC 109.5 . . ?
C01T C01S C01W 107.3(3) . . ?
C01T C01S Co01 69.52(15) . . ?
C01W C01S Co01 69.30(15) . . ?
C01T C01S H3AA 126.3 . . ?
C01W C01S H3AA 126.3 . . ?
Co01 C01S H3AA 126.4 . . ?
C01S C01T C013 108.7(3) . . ?
C01S C01T Co01 70.03(15) . . ?
C013 C01T Co01 69.76(15) . . ?
C01S C01T H4AA 125.7 . . ?
C013 C01T H4AA 125.7 . . ?
Co01 C01T H4AA 126.1 . . ?
C01C C01U H01Z 109.5 . . ?
C01C C01U HD 109.5 . . ?
H01Z C01U HD 109.5 . . ?
C01C C01U HE 109.5 . . ?
H01Z C01U HE 109.5 . . ?
HD C01U HE 109.5 . . ?
C01Y C01V C01I 107.7(3) . . ?
C01Y C01V Co01 69.45(16) . . ?
C01I C01V Co01 69.58(16) . . ?
C01Y C01V H5AA 126.2 . . ?
C01I C01V H5AA 126.2 . . ?
Co01 C01V H5AA 126.4 . . ?
C01N C01W C01S 108.2(3) . . ?
C01N C01W Co01 69.63(16) . . ?
C01S C01W Co01 69.79(16) . . ?
C01N C01W H6AA 125.9 . . ?
C01S C01W H6AA 125.9 . . ?
Co01 C01W H6AA 126.2 . . ?
C01P C01X C01H 100.8(2) . . ?
C01P C01X H1BA 111.6 . . ?
C01H C01X H1BA 111.6 . . ?
C01P C01X HF 111.6 . . ?
C01H C01X HF 111.6 . . ?
H1BA C01X HF 109.4 . . ?
C01V C01Y C01F 108.2(3) . . ?
C01V C01Y Co01 70.07(16) . . ?
C01F C01Y Co01 69.79(15) . . ?
C01V C01Y H7AA 125.9 . . ?
C01F C01Y H7AA 125.9 . . ?
Co01 C01Y H7AA 125.8 . . ?
C00Y C01Z H01 109.5 . . ?
C00Y C01Z HG 109.5 . . ?
H01 C01Z HG 109.5 . . ?
C00Y C01Z HH 109.5 . . ?
H01 C01Z HH 109.5 . . ?
HG C01Z HH 109.5 . . ?
C01B C020 H02A 109.5 . . ?
C01B C020 H02B 109.5 . . ?
H02A C020 H02B 109.5 . . ?
C01B C020 H02C 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C00V C021 H02D 109.5 . . ?
C00V C021 H02E 109.5 . . ?
H02D C021 H02E 109.5 . . ?
C00V C021 H02F 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C00V C022 H02G 109.5 . . ?
C00V C022 H02H 109.5 . . ?
H02G C022 H02H 109.5 . . ?
C00V C022 H02I 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C00V C023 H02J 109.5 . . ?
C00V C023 H02K 109.5 . . ?
H02J C023 H02K 109.5 . . ?
C00V C023 H02L 109.5 . . ?
H02J C023 H02L 109.5 . . ?
H02K C023 H02L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N009 Fe03 O007 Fe02 -49.4(2) . . . . ?
N00C Fe03 O007 Fe02 59.95(19) . . . . ?
Cl05 Fe03 O007 Fe02 -173.86(15) . . . . ?
N008 Fe02 O007 Fe03 -39.2(2) . . . . ?
N00B Fe02 O007 Fe03 65.1(2) . . . . ?
Cl04 Fe02 O007 Fe03 -166.53(14) . . . . ?
C00R N00B C00D C00F 173.3(2) . . . . ?
Fe02 N00B C00D C00F -22.2(3) . . . . ?
C00R N00B C00D C00U -2.2(2) . . . . ?
Fe02 N00B C00D C00U 162.30(15) . . . . ?
N00B C00D C00F C00K 4.9(4) . . . . ?
C00U C00D C00F C00K 179.7(2) . . . . ?
N00B C00D C00F C00E -168.8(2) . . . . ?
C00U C00D C00F C00E 5.9(3) . . . . ?
C00T C00E C00F C00K -98.3(2) . . . . ?
C00G C00E C00F C00K 74.9(3) . . . . ?
C00T C00E C00F C00D 76.5(3) . . . . ?
C00G C00E C00F C00D -110.3(2) . . . . ?
C00J O006 C00G C00L 15.2(3) . . . . ?
C00J O006 C00G C00E -164.51(19) . . . . ?
C00T C00E C00G O006 -177.79(19) . . . . ?
C00F C00E C00G O006 8.8(3) . . . . ?
C00T C00E C00G C00L 2.5(3) . . . . ?
C00F C00E C00G C00L -170.9(2) . . . . ?
C018 N00C C00H C00Q 172.8(2) . . . . ?
Fe03 N00C C00H C00Q -25.0(3) . . . . ?
C018 N00C C00H C012 -2.0(3) . . . . ?
Fe03 N00C C00H C012 160.20(16) . . . . ?
C00G O006 C00J C00I -13.8(3) . . . . ?
C00G O006 C00J C00O 167.12(19) . . . . ?
C00X C00I C00J O006 179.9(2) . . . . ?
C00Y C00I C00J O006 -3.8(3) . . . . ?
C00X C00I C00J C00O -1.2(3) . . . . ?
C00Y C00I C00J C00O 175.2(2) . . . . ?
C00D C00F C00K N008 1.7(4) . . . . ?
C00E C00F C00K N008 175.7(2) . . . . ?
C00D C00F C00K C010 -175.4(2) . . . . ?
C00E C00F C00K C010 -1.5(3) . . . . ?
C00S N008 C00K C00F -176.3(2) . . . . ?
Fe02 N008 C00K C00F 11.1(3) . . . . ?
C00S N008 C00K C010 1.2(2) . . . . ?
Fe02 N008 C00K C010 -171.38(15) . . . . ?
O006 C00G C00L C00N 178.6(2) . . . . ?
C00E C00G C00L C00N -1.7(3) . . . . ?
O006 C00G C00L C00Y 1.1(3) . . . . ?
C00E C00G C00L C00Y -179.2(2) . . . . ?
C00P N009 C00M C00Q -179.1(2) . . . . ?
Fe03 N009 C00M C00Q 1.3(3) . . . . ?
C00P N009 C00M C014 -0.3(2) . . . . ?
Fe03 N009 C00M C014 -179.96(15) . . . . ?
C00G C00L C00N C00W -0.2(3) . . . . ?
C00Y C00L C00N C00W 177.3(2) . . . . ?
O006 C00J C00O C016 -178.9(2) . . . . ?
C00I C00J C00O C016 2.0(3) . . . . ?
O006 C00J C00O C00Q 3.7(3) . . . . ?
C00I C00J C00O C00Q -175.4(2) . . . . ?
C00M N009 C00P C019 0.9(3) . . . . ?
Fe03 N009 C00P C019 -179.62(17) . . . . ?
C00M N009 C00P C00V 178.6(2) . . . . ?
Fe03 N009 C00P C00V -1.9(4) . . . . ?
N00C C00H C00Q C00M 5.6(4) . . . . ?
C012 C00H C00Q C00M 179.5(2) . . . . ?
N00C C00H C00Q C00O -170.3(2) . . . . ?
C012 C00H C00Q C00O 3.6(3) . . . . ?
N009 C00M C00Q C00H 8.8(4) . . . . ?
C014 C00M C00Q C00H -169.7(2) . . . . ?
N009 C00M C00Q C00O -175.3(2) . . . . ?
C014 C00M C00Q C00O 6.2(3) . . . . ?
C016 C00O C00Q C00H 67.2(3) . . . . ?
C00J C00O C00Q C00H -115.5(2) . . . . ?
C016 C00O C00Q C00M -109.2(3) . . . . ?
C00J C00O C00Q C00M 68.0(3) . . . . ?
C00D N00B C00R C00Z 2.4(3) . . . . ?
Fe02 N00B C00R C00Z -158.41(17) . . . . ?
C00D N00B C00R C01C -170.5(2) . . . . ?
Fe02 N00B C00R C01C 28.7(3) . . . . ?
C00K N008 C00S C01A -0.7(3) . . . . ?
Fe02 N008 C00S C01A 170.15(17) . . . . ?
C00K N008 C00S C017 176.7(2) . . . . ?
Fe02 N008 C00S C017 -12.4(4) . . . . ?
C00G C00E C00T C00W -1.4(3) . . . . ?
C00F C00E C00T C00W 172.0(2) . . . . ?
C00F C00D C00U C00Z -174.4(2) . . . . ?
N00B C00D C00U C00Z 1.2(3) . . . . ?
N009 C00P C00V C021 33.4(3) . . . . ?
C019 C00P C00V C021 -149.1(3) . . . . ?
N009 C00P C00V C023 154.0(3) . . . . ?
C019 C00P C00V C023 -28.6(3) . . . . ?
N009 C00P C00V C022 -88.5(3) . . . . ?
C019 C00P C00V C022 88.9(3) . . . . ?
C00L C00N C00W C00T 1.2(4) . . . . ?
C00E C00T C00W C00N -0.4(4) . . . . ?
C00J C00I C00X C011 -0.2(3) . . . . ?
C00Y C00I C00X C011 -176.6(2) . . . . ?
C00J C00I C00Y C00L 17.8(3) . . . . ?
C00X C00I C00Y C00L -166.0(2) . . . . ?
C00J C00I C00Y C01Q 139.3(2) . . . . ?
C00X C00I C00Y C01Q -44.5(3) . . . . ?
C00J C00I C00Y C01Z -100.6(3) . . . . ?
C00X C00I C00Y C01Z 75.6(3) . . . . ?
C00N C00L C00Y C00I 166.1(2) . . . . ?
C00G C00L C00Y C00I -16.5(3) . . . . ?
C00N C00L C00Y C01Q 44.6(3) . . . . ?
C00G C00L C00Y C01Q -138.0(2) . . . . ?
C00N C00L C00Y C01Z -75.2(3) . . . . ?
C00G C00L C00Y C01Z 102.3(2) . . . . ?
C00D C00U C00Z C00R 0.3(3) . . . . ?
N00B C00R C00Z C00U -1.8(3) . . . . ?
C01C C00R C00Z C00U 171.0(2) . . . . ?
C00F C00K C010 C01A 176.3(2) . . . . ?
N008 C00K C010 C01A -1.3(3) . . . . ?
C00I C00X C011 C016 0.7(4) . . . . ?
C00Q C00H C012 C01D -173.4(2) . . . . ?
N00C C00H C012 C01D 1.4(3) . . . . ?
C00Q C00M C014 C019 178.4(2) . . . . ?
N009 C00M C014 C019 -0.3(3) . . . . ?
C00J C00O C016 C011 -1.5(3) . . . . ?
C00Q C00O C016 C011 175.9(2) . . . . ?
C00X C011 C016 C00O 0.2(4) . . . . ?
N008 C00S C017 C01M 37.6(3) . . . . ?
C01A C00S C017 C01M -145.3(2) . . . . ?
N008 C00S C017 C01J 157.2(2) . . . . ?
C01A C00S C017 C01J -25.7(3) . . . . ?
N008 C00S C017 C01O -84.2(3) . . . . ?
C01A C00S C017 C01O 92.8(3) . . . . ?
C00H N00C C018 C01D 1.9(3) . . . . ?
Fe03 N00C C018 C01D -155.70(19) . . . . ?
C00H N00C C018 C01B -167.1(2) . . . . ?
Fe03 N00C C018 C01B 35.4(4) . . . . ?
C00M C014 C019 C00P 0.8(3) . . . . ?
N009 C00P C019 C014 -1.1(3) . . . . ?
C00V C00P C019 C014 -178.9(2) . . . . ?
C00K C010 C01A C00S 0.8(3) . . . . ?
N008 C00S C01A C010 -0.1(3) . . . . ?
C017 C00S C01A C010 -177.5(2) . . . . ?
N00C C018 C01B C01G -52.0(3) . . . . ?
C01D C018 C01B C01G 140.7(3) . . . . ?
N00C C018 C01B C020 -173.1(2) . . . . ?
C01D C018 C01B C020 19.6(3) . . . . ?
N00C C018 C01B C01R 68.7(3) . . . . ?
C01D C018 C01B C01R -98.6(3) . . . . ?
N00B C00R C01C C01E -50.7(3) . . . . ?
C00Z C00R C01C C01E 137.5(2) . . . . ?
N00B C00R C01C C01L 71.0(3) . . . . ?
C00Z C00R C01C C01L -100.9(3) . . . . ?
N00B C00R C01C C01U -171.7(2) . . . . ?
C00Z C00R C01C C01U 16.4(3) . . . . ?
C00H C012 C01D C018 -0.3(3) . . . . ?
N00C C018 C01D C012 -1.0(3) . . . . ?
C01B C018 C01D C012 167.9(2) . . . . ?
C01I C015 C01F C01Y -0.1(3) . . . . ?
Co01 C015 C01F C01Y 59.21(18) . . . . ?
C01I C015 C01F Co01 -59.35(18) . . . . ?
C01F C015 C01I C01V 0.0(3) . . . . ?
Co01 C015 C01I C01V -59.43(19) . . . . ?
C01F C015 C01I Co01 59.39(18) . . . . ?
C01P O00A C01K C01H 4.4(3) . . . . ?
C01X C01H C01K O00A -26.3(3) . . . . ?
C01T C013 C01N C01W 0.2(3) . . . . ?
Co01 C013 C01N C01W 59.43(19) . . . . ?
C01T C013 C01N Co01 -59.21(19) . . . . ?
C01K O00A C01P C01X 19.7(3) . . . . ?
C01W C01S C01T C013 0.0(3) . . . . ?
Co01 C01S C01T C013 59.25(19) . . . . ?
C01W C01S C01T Co01 -59.20(19) . . . . ?
C01N C013 C01T C01S -0.2(3) . . . . ?
Co01 C013 C01T C01S -59.42(19) . . . . ?
C01N C013 C01T Co01 59.25(18) . . . . ?
C015 C01I C01V C01Y 0.2(3) . . . . ?
Co01 C01I C01V C01Y -59.23(19) . . . . ?
C015 C01I C01V Co01 59.43(19) . . . . ?
C013 C01N C01W C01S -0.2(3) . . . . ?
Co01 C01N C01W C01S 59.4(2) . . . . ?
C013 C01N C01W Co01 -59.55(19) . . . . ?
C01T C01S C01W C01N 0.1(3) . . . . ?
Co01 C01S C01W C01N -59.25(19) . . . . ?
C01T C01S C01W Co01 59.34(19) . . . . ?
O00A C01P C01X C01H -35.2(3) . . . . ?
C01K C01H C01X C01P 36.5(3) . . . . ?
C01I C01V C01Y C01F -0.3(3) . . . . ?
Co01 C01V C01Y C01F -59.60(19) . . . . ?
C01I C01V C01Y Co01 59.31(19) . . . . ?
C015 C01F C01Y C01V 0.3(3) . . . . ?
Co01 C01F C01Y C01V 59.77(19) . . . . ?
C015 C01F C01Y Co01 -59.50(18) . . . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_tBudmxFe2O
_database_code_depnum_ccdc_archive 'CCDC 1554786'
_audit_update_record             
;
2017-06-07 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        tBudmxFe2O
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H56 Fe2 N4 O2'
_chemical_formula_weight         844.67

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   19.775(2)
_cell_length_b                   12.6596(14)
_cell_length_c                   18.9582(17)
_cell_angle_alpha                90
_cell_angle_beta                 115.027(3)
_cell_angle_gamma                90
_cell_volume                     4300.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5722
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      23.48

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.718
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6705
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CMOS area detector  
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22310
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.496
_diffrn_reflns_theta_max         25.107
_diffrn_reflns_theta_full        25.107
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3805
_reflns_number_gt                2636
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT 8.34C (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT 8.34C (Bruker-AXS, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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. All non-H atoms were located
 in difference-Fourier maps, and then refined anisotropically.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+13.9657P] 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_number_reflns         3805
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_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
Fe01 Fe 0.58078(3) 0.76521(4) 0.31034(3) 0.01567(17) Uani 1 1 d . . . . .
O002 O 0.5000 0.3941(2) 0.2500 0.0164(8) Uani 1 2 d S T P . .
O003 O 0.5000 0.8403(2) 0.2500 0.0174(8) Uani 1 2 d S T P . .
N004 N 0.61464(16) 0.6977(2) 0.41646(16) 0.0165(7) Uani 1 1 d . . . . .
N005 N 0.62894(15) 0.6495(2) 0.27459(16) 0.0141(7) Uani 1 1 d . . . . .
C00A C 0.64776(19) 0.4773(3) 0.2537(2) 0.0183(9) Uani 1 1 d . . . . .
H00A H 0.6496 0.4024 0.2568 0.022 Uiso 1 1 calc R U . . .
C00B C 0.65410(19) 0.6444(3) 0.2191(2) 0.0175(9) Uani 1 1 d . . . . .
C00C C 0.6664(2) 0.5384(3) 0.2053(2) 0.0218(9) Uani 1 1 d . . . . .
H00C H 0.6844 0.5139 0.1691 0.026 Uiso 1 1 calc R U . . .
C00D C 0.6361(2) 0.8498(3) 0.5086(2) 0.0266(10) Uani 1 1 d . . . . .
C00E C 0.55079(19) 0.3397(3) 0.3130(2) 0.0151(8) Uani 1 1 d . . . . .
C00F C 0.6521(2) 0.3531(3) 0.4387(2) 0.0193(9) Uani 1 1 d . . . . .
H00F H 0.6871 0.3940 0.4800 0.023 Uiso 1 1 calc R U . . .
C00G C 0.5510(2) 0.2297(3) 0.3173(2) 0.0184(8) Uani 1 1 d . . . . .
C00H C 0.5905(2) 0.5629(3) 0.4818(2) 0.0258(10) Uani 1 1 d . . . . .
H00H H 0.5791 0.4951 0.4953 0.031 Uiso 1 1 calc R U . . .
C00I C 0.6514(2) 0.2438(3) 0.4458(2) 0.0228(9) Uani 1 1 d . . . . .
H00I H 0.6851 0.2105 0.4924 0.027 Uiso 1 1 calc R U . . .
C00J C 0.6159(2) 0.7357(3) 0.4833(2) 0.0235(9) Uani 1 1 d . . . . .
C00K C 0.6022(2) 0.1842(3) 0.3857(2) 0.0200(9) Uani 1 1 d . . . . .
H00K H 0.6031 0.1096 0.3910 0.024 Uiso 1 1 calc R U . . .
C00L C 0.7348(2) 0.7272(3) 0.1649(2) 0.0261(9) Uani 1 1 d . . . . .
H00B H 0.7779 0.7173 0.2151 0.039 Uiso 1 1 calc R U . . .
H00D H 0.7426 0.7901 0.1391 0.039 Uiso 1 1 calc R U . . .
H00E H 0.7292 0.6651 0.1320 0.039 Uiso 1 1 calc R U . . .
C00M C 0.5000 0.1618(4) 0.2500 0.0201(13) Uani 1 2 d S T P . .
C00N C 0.4512(2) 0.0913(3) 0.2764(2) 0.0325(11) Uani 1 1 d . . . . .
H00G H 0.4833 0.0440 0.3180 0.049 Uiso 1 1 calc R U . . .
H00J H 0.4172 0.0493 0.2322 0.049 Uiso 1 1 calc R U . . .
H00L H 0.4222 0.1359 0.2957 0.049 Uiso 1 1 calc R U . . .
C00O C 0.6646(2) 0.7415(3) 0.1782(2) 0.0223(9) Uani 1 1 d . . . . .
C00P C 0.6809(3) 0.9010(3) 0.4674(3) 0.0409(12) Uani 1 1 d . . . . .
H00M H 0.7255 0.8586 0.4773 0.061 Uiso 1 1 calc R U . . .
H00N H 0.6959 0.9727 0.4875 0.061 Uiso 1 1 calc R U . . .
H00O H 0.6497 0.9042 0.4112 0.061 Uiso 1 1 calc R U . . .
C00Q C 0.6003(2) 0.6536(3) 0.5244(2) 0.0301(10) Uani 1 1 d . . . . .
H00Q H 0.5972 0.6599 0.5729 0.036 Uiso 1 1 calc R U . . .
C00R C 0.6720(3) 0.8415(3) 0.2257(3) 0.0402(12) Uani 1 1 d . . . . .
H00P H 0.6243 0.8566 0.2279 0.060 Uiso 1 1 calc R U . . .
H00R H 0.6856 0.9009 0.2012 0.060 Uiso 1 1 calc R U . . .
H00S H 0.7108 0.8314 0.2786 0.060 Uiso 1 1 calc R U . . .
C00S C 0.6860(3) 0.8518(4) 0.5953(2) 0.0461(13) Uani 1 1 d . . . . .
H00T H 0.6597 0.8196 0.6236 0.069 Uiso 1 1 calc R U . . .
H00U H 0.6987 0.9251 0.6125 0.069 Uiso 1 1 calc R U . . .
H00V H 0.7318 0.8121 0.6058 0.069 Uiso 1 1 calc R U . . .
C00T C 0.5954(2) 0.7511(3) 0.1001(2) 0.0370(11) Uani 1 1 d . . . . .
H00W H 0.5925 0.6896 0.0676 0.055 Uiso 1 1 calc R U . . .
H00X H 0.5991 0.8156 0.0733 0.055 Uiso 1 1 calc R U . . .
H00Y H 0.5504 0.7544 0.1096 0.055 Uiso 1 1 calc R U . . .
C00U C 0.5662(2) 0.9133(3) 0.4893(3) 0.0611(17) Uani 1 1 d . . . . .
H00Z H 0.5795 0.9865 0.5064 0.092 Uiso 1 1 calc R U . . .
H H 0.5378 0.8830 0.5161 0.092 Uiso 1 1 calc R U . . .
HA H 0.5356 0.9118 0.4330 0.092 Uiso 1 1 calc R U . . .
C006 C 0.62504(18) 0.5464(3) 0.29842(19) 0.0137(8) Uani 1 1 d . . . . .
C007 C 0.60699(18) 0.5187(3) 0.35985(19) 0.0132(8) Uani 1 1 d . . . . .
C008 C 0.60033(19) 0.5883(3) 0.41464(19) 0.0158(8) Uani 1 1 d . . . . .
C009 C 0.60222(19) 0.4027(3) 0.3719(2) 0.0148(8) Uani 1 1 d . . . . .


_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
Fe01 O003 1.7941(17) . ?
Fe01 N005 2.015(3) . ?
Fe01 N004 2.022(3) . ?
O002 C00E 1.377(4) 2_655 ?
O002 C00E 1.377(4) . ?
O003 Fe01 1.7941(17) 2_655 ?
N004 C00J 1.346(4) . ?
N004 C008 1.411(4) . ?
N005 C00B 1.343(4) . ?
N005 C006 1.394(4) . ?
C00A C00C 1.364(5) . ?
C00A C006 1.417(5) . ?
C00A H00A 0.9500 . ?
C00B C00C 1.408(5) . ?
C00B C00O 1.513(5) . ?
C00C H00C 0.9500 . ?
C00D C00U 1.505(6) . ?
C00D C00S 1.518(5) . ?
C00D C00J 1.522(5) . ?
C00D C00P 1.550(6) . ?
C00E C00G 1.395(5) . ?
C00E C009 1.399(5) . ?
C00F C009 1.383(5) . ?
C00F C00I 1.391(5) . ?
C00F H00F 0.9500 . ?
C00G C00K 1.388(5) . ?
C00G C00M 1.515(4) . ?
C00H C00Q 1.369(5) . ?
C00H C008 1.405(5) . ?
C00H H00H 0.9500 . ?
C00I C00K 1.370(5) . ?
C00I H00I 0.9500 . ?
C00J C00Q 1.409(5) . ?
C00K H00K 0.9500 . ?
C00L C00O 1.523(5) . ?
C00L H00B 0.9800 . ?
C00L H00D 0.9800 . ?
C00L H00E 0.9800 . ?
C00M C00G 1.515(4) 2_655 ?
C00M C00N 1.545(5) . ?
C00M C00N 1.545(5) 2_655 ?
C00N H00G 0.9800 . ?
C00N H00J 0.9800 . ?
C00N H00L 0.9800 . ?
C00O C00R 1.525(5) . ?
C00O C00T 1.538(5) . ?
C00P H00M 0.9800 . ?
C00P H00N 0.9800 . ?
C00P H00O 0.9800 . ?
C00Q H00Q 0.9500 . ?
C00R H00P 0.9800 . ?
C00R H00R 0.9800 . ?
C00R H00S 0.9800 . ?
C00S H00T 0.9800 . ?
C00S H00U 0.9800 . ?
C00S H00V 0.9800 . ?
C00T H00W 0.9800 . ?
C00T H00X 0.9800 . ?
C00T H00Y 0.9800 . ?
C00U H00Z 0.9800 . ?
C00U H 0.9800 . ?
C00U HA 0.9800 . ?
C006 C007 1.399(5) . ?
C007 C008 1.410(5) . ?
C007 C009 1.495(5) . ?

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
O003 Fe01 N005 126.24(10) . . ?
O003 Fe01 N004 133.58(9) . . ?
N005 Fe01 N004 91.30(11) . . ?
C00E O002 C00E 119.9(4) 2_655 . ?
Fe01 O003 Fe01 115.97(17) 2_655 . ?
C00J N004 C008 107.3(3) . . ?
C00J N004 Fe01 130.7(2) . . ?
C008 N004 Fe01 114.3(2) . . ?
C00B N005 C006 107.4(3) . . ?
C00B N005 Fe01 133.1(2) . . ?
C006 N005 Fe01 118.2(2) . . ?
C00C C00A C006 107.3(3) . . ?
C00C C00A H00A 126.4 . . ?
C006 C00A H00A 126.4 . . ?
N005 C00B C00C 109.9(3) . . ?
N005 C00B C00O 122.7(3) . . ?
C00C C00B C00O 127.4(3) . . ?
C00A C00C C00B 107.4(3) . . ?
C00A C00C H00C 126.3 . . ?
C00B C00C H00C 126.3 . . ?
C00U C00D C00S 111.3(4) . . ?
C00U C00D C00J 109.8(3) . . ?
C00S C00D C00J 108.7(3) . . ?
C00U C00D C00P 108.5(4) . . ?
C00S C00D C00P 106.9(3) . . ?
C00J C00D C00P 111.6(3) . . ?
O002 C00E C00G 122.3(3) . . ?
O002 C00E C009 115.1(3) . . ?
C00G C00E C009 122.7(3) . . ?
C009 C00F C00I 120.6(3) . . ?
C009 C00F H00F 119.7 . . ?
C00I C00F H00F 119.7 . . ?
C00K C00G C00E 116.8(3) . . ?
C00K C00G C00M 121.0(3) . . ?
C00E C00G C00M 122.2(3) . . ?
C00Q C00H C008 107.7(3) . . ?
C00Q C00H H00H 126.2 . . ?
C008 C00H H00H 126.2 . . ?
C00K C00I C00F 120.0(3) . . ?
C00K C00I H00I 120.0 . . ?
C00F C00I H00I 120.0 . . ?
N004 C00J C00Q 109.6(3) . . ?
N004 C00J C00D 122.3(3) . . ?
C00Q C00J C00D 128.0(3) . . ?
C00I C00K C00G 122.0(3) . . ?
C00I C00K H00K 119.0 . . ?
C00G C00K H00K 119.0 . . ?
C00O C00L H00B 109.5 . . ?
C00O C00L H00D 109.5 . . ?
H00B C00L H00D 109.5 . . ?
C00O C00L H00E 109.5 . . ?
H00B C00L H00E 109.5 . . ?
H00D C00L H00E 109.5 . . ?
C00G C00M C00G 110.9(4) 2_655 . ?
C00G C00M C00N 108.4(2) 2_655 . ?
C00G C00M C00N 109.8(2) . . ?
C00G C00M C00N 109.8(2) 2_655 2_655 ?
C00G C00M C00N 108.4(2) . 2_655 ?
C00N C00M C00N 109.4(4) . 2_655 ?
C00M C00N H00G 109.5 . . ?
C00M C00N H00J 109.5 . . ?
H00G C00N H00J 109.5 . . ?
C00M C00N H00L 109.5 . . ?
H00G C00N H00L 109.5 . . ?
H00J C00N H00L 109.5 . . ?
C00B C00O C00L 108.7(3) . . ?
C00B C00O C00R 111.8(3) . . ?
C00L C00O C00R 109.2(3) . . ?
C00B C00O C00T 107.4(3) . . ?
C00L C00O C00T 110.6(3) . . ?
C00R C00O C00T 109.1(3) . . ?
C00D C00P H00M 109.5 . . ?
C00D C00P H00N 109.5 . . ?
H00M C00P H00N 109.5 . . ?
C00D C00P H00O 109.5 . . ?
H00M C00P H00O 109.5 . . ?
H00N C00P H00O 109.5 . . ?
C00H C00Q C00J 107.6(3) . . ?
C00H C00Q H00Q 126.2 . . ?
C00J C00Q H00Q 126.2 . . ?
C00O C00R H00P 109.5 . . ?
C00O C00R H00R 109.5 . . ?
H00P C00R H00R 109.5 . . ?
C00O C00R H00S 109.5 . . ?
H00P C00R H00S 109.5 . . ?
H00R C00R H00S 109.5 . . ?
C00D C00S H00T 109.5 . . ?
C00D C00S H00U 109.5 . . ?
H00T C00S H00U 109.5 . . ?
C00D C00S H00V 109.5 . . ?
H00T C00S H00V 109.5 . . ?
H00U C00S H00V 109.5 . . ?
C00O C00T H00W 109.5 . . ?
C00O C00T H00X 109.5 . . ?
H00W C00T H00X 109.5 . . ?
C00O C00T H00Y 109.5 . . ?
H00W C00T H00Y 109.5 . . ?
H00X C00T H00Y 109.5 . . ?
C00D C00U H00Z 109.5 . . ?
C00D C00U H 109.5 . . ?
H00Z C00U H 109.5 . . ?
C00D C00U HA 109.5 . . ?
H00Z C00U HA 109.5 . . ?
H C00U HA 109.5 . . ?
N005 C006 C007 124.9(3) . . ?
N005 C006 C00A 108.0(3) . . ?
C007 C006 C00A 126.9(3) . . ?
C006 C007 C008 126.4(3) . . ?
C006 C007 C009 115.3(3) . . ?
C008 C007 C009 118.0(3) . . ?
C00H C008 C007 128.1(3) . . ?
C00H C008 N004 107.8(3) . . ?
C007 C008 N004 123.4(3) . . ?
C00F C009 C00E 117.9(3) . . ?
C00F C009 C007 121.3(3) . . ?
C00E C009 C007 120.7(3) . . ?

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
N005 Fe01 O003 Fe01 52.75(11) . . . 2_655 ?
N004 Fe01 O003 Fe01 -84.65(14) . . . 2_655 ?
C006 N005 C00B C00C 0.5(4) . . . . ?
Fe01 N005 C00B C00C -165.9(2) . . . . ?
C006 N005 C00B C00O 179.1(3) . . . . ?
Fe01 N005 C00B C00O 12.7(5) . . . . ?
C006 C00A C00C C00B -1.0(4) . . . . ?
N005 C00B C00C C00A 0.3(4) . . . . ?
C00O C00B C00C C00A -178.2(3) . . . . ?
C00E O002 C00E C00G -2.9(3) 2_655 . . . ?
C00E O002 C00E C009 176.8(3) 2_655 . . . ?
O002 C00E C00G C00K -176.4(3) . . . . ?
C009 C00E C00G C00K 3.9(5) . . . . ?
O002 C00E C00G C00M 5.7(5) . . . . ?
C009 C00E C00G C00M -173.9(3) . . . . ?
C009 C00F C00I C00K 1.5(6) . . . . ?
C008 N004 C00J C00Q -1.8(4) . . . . ?
Fe01 N004 C00J C00Q 145.1(3) . . . . ?
C008 N004 C00J C00D 175.0(3) . . . . ?
Fe01 N004 C00J C00D -38.2(5) . . . . ?
C00U C00D C00J N004 99.6(5) . . . . ?
C00S C00D C00J N004 -138.4(4) . . . . ?
C00P C00D C00J N004 -20.7(5) . . . . ?
C00U C00D C00J C00Q -84.3(5) . . . . ?
C00S C00D C00J C00Q 37.7(6) . . . . ?
C00P C00D C00J C00Q 155.4(4) . . . . ?
C00F C00I C00K C00G -1.4(6) . . . . ?
C00E C00G C00K C00I -1.3(5) . . . . ?
C00M C00G C00K C00I 176.6(3) . . . . ?
C00K C00G C00M C00G 179.5(4) . . . 2_655 ?
C00E C00G C00M C00G -2.7(2) . . . 2_655 ?
C00K C00G C00M C00N 59.6(4) . . . . ?
C00E C00G C00M C00N -122.6(4) . . . . ?
C00K C00G C00M C00N -59.9(4) . . . 2_655 ?
C00E C00G C00M C00N 117.9(4) . . . 2_655 ?
N005 C00B C00O C00L 142.0(3) . . . . ?
C00C C00B C00O C00L -39.6(5) . . . . ?
N005 C00B C00O C00R 21.3(5) . . . . ?
C00C C00B C00O C00R -160.3(4) . . . . ?
N005 C00B C00O C00T -98.3(4) . . . . ?
C00C C00B C00O C00T 80.1(5) . . . . ?
C008 C00H C00Q C00J 0.3(5) . . . . ?
N004 C00J C00Q C00H 0.9(5) . . . . ?
C00D C00J C00Q C00H -175.6(4) . . . . ?
C00B N005 C006 C007 174.6(3) . . . . ?
Fe01 N005 C006 C007 -16.6(4) . . . . ?
C00B N005 C006 C00A -1.1(4) . . . . ?
Fe01 N005 C006 C00A 167.7(2) . . . . ?
C00C C00A C006 N005 1.3(4) . . . . ?
C00C C00A C006 C007 -174.3(3) . . . . ?
N005 C006 C007 C008 -9.8(6) . . . . ?
C00A C006 C007 C008 165.2(3) . . . . ?
N005 C006 C007 C009 176.8(3) . . . . ?
C00A C006 C007 C009 -8.3(5) . . . . ?
C00Q C00H C008 C007 169.3(4) . . . . ?
C00Q C00H C008 N004 -1.4(4) . . . . ?
C006 C007 C008 C00H -172.3(4) . . . . ?
C009 C007 C008 C00H 1.0(5) . . . . ?
C006 C007 C008 N004 -2.9(5) . . . . ?
C009 C007 C008 N004 170.4(3) . . . . ?
C00J N004 C008 C00H 2.0(4) . . . . ?
Fe01 N004 C008 C00H -151.0(2) . . . . ?
C00J N004 C008 C007 -169.3(3) . . . . ?
Fe01 N004 C008 C007 37.7(4) . . . . ?
C00I C00F C009 C00E 1.0(5) . . . . ?
C00I C00F C009 C007 -173.9(3) . . . . ?
O002 C00E C009 C00F 176.5(3) . . . . ?
C00G C00E C009 C00F -3.9(5) . . . . ?
O002 C00E C009 C007 -8.5(5) . . . . ?
C00G C00E C009 C007 171.1(3) . . . . ?
C006 C007 C009 C00F 114.4(4) . . . . ?
C008 C007 C009 C00F -59.6(5) . . . . ?
C006 C007 C009 C00E -60.4(4) . . . . ?
C008 C007 C009 C00E 125.6(4) . . . . ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_TEAtBudmxFe2OHCl2
_database_code_depnum_ccdc_archive 'CCDC 1554789'
_audit_update_record             
;
2017-06-07 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[TEA][tBudmxFe2(OH)Cl2]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H91 Cl2 Fe2 N5 O4'
_chemical_formula_weight         1189.02

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   19.2846(13)
_cell_length_b                   12.6737(9)
_cell_length_c                   26.2797(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.8790(10)
_cell_angle_gamma                90
_cell_volume                     6261.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      24.98

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             2536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.598
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS microfocus tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CMOS area detector  
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25970
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.590
_diffrn_reflns_theta_max         25.036
_diffrn_reflns_theta_full        25.036
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10845
_reflns_number_gt                9041
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
# start Validation Reply Form
_vrf_PLAT420_TEAtBudmxFe2OHCl2   
;
PROBLEM: D-H Without Acceptor       O1A    --  H1A    ...     Please Check 
RESPONSE: There is no hydrogen bond acceptor for this briding hydroxide.
;
# end Validation Reply Form 
_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT 8.34C (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT 8.34C (Bruker-AXS, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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. All non-H atoms were
 located in difference-Fourier maps, and then refined anisotropically.
 
 A restraint of the atomic displacement parameters on a bond length was
 used for solvent molecules (SAME of SHELXL2014), as well as a restraint 
 of the atomic displacement parameters (SIMU/DELU instructions of 
 SHELXL2014) has been applied. 

 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+8.4986P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10845
_refine_ls_number_parameters     723
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_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
Fe01 Fe 0.53926(5) 0.34851(7) 0.63720(3) 0.0127(2) Uani 1 1 d . . . . .
Fe02 Fe 0.56275(5) 0.35853(7) 0.49763(3) 0.0137(2) Uani 1 1 d . . . . .
Cl03 Cl 0.55018(9) 0.21957(12) 0.43870(6) 0.0194(4) Uani 1 1 d . . . . .
Cl04 Cl 0.54665(9) 0.23316(13) 0.70715(6) 0.0190(4) Uani 1 1 d . . . . .
O1A O 0.5471(3) 0.3055(2) 0.56582(19) 0.0138(8) Uani 1 1 d . . . . .
H1A H 0.5245 0.2397 0.5698 0.04(2) Uiso 1 1 d R . . . .
O005 O 0.5548(3) 0.7365(2) 0.5707(2) 0.0156(8) Uani 1 1 d . . . . .
N00A N 0.4921(3) 0.4794(4) 0.4711(2) 0.0130(12) Uani 1 1 d . . . . .
N007 N 0.6130(3) 0.4661(4) 0.6597(2) 0.0131(12) Uani 1 1 d . . . . .
N008 N 0.4488(3) 0.4373(4) 0.6348(2) 0.0142(13) Uani 1 1 d . . . . .
N009 N 0.6545(3) 0.4438(4) 0.49626(19) 0.0124(12) Uani 1 1 d . . . . .
C15 C 0.5797(4) 0.9039(5) 0.5339(2) 0.0134(14) Uani 1 1 d . . . . .
C17 C 0.4548(4) 0.5475(5) 0.6303(2) 0.0126(15) Uani 1 1 d . . . . .
C12 C 0.6232(4) 0.7853(5) 0.4561(3) 0.0175(16) Uani 1 1 d . . . . .
H12 H 0.6390 0.7455 0.4302 0.021 Uiso 1 1 calc R U . . .
C30 C 0.5172(4) 0.5837(5) 0.4762(2) 0.0140(15) Uani 1 1 d . . . . .
C22 C 0.6479(4) 0.6352(5) 0.6844(3) 0.0175(16) Uani 1 1 d . . . . .
H22 H 0.6469 0.7092 0.6898 0.021 Uiso 1 1 calc R U . . .
C16 C 0.5179(4) 0.6058(5) 0.6440(2) 0.0135(15) Uani 1 1 d . . . . .
C10 C 0.5779(4) 0.7938(5) 0.5336(2) 0.0134(13) Uani 1 1 d . U . . .
C28 C 0.7001(4) 0.2751(5) 0.6587(3) 0.0236(17) Uani 1 1 d . . . . .
H28A H 0.6662 0.2498 0.6788 0.035 Uiso 1 1 calc R U . . .
H28B H 0.7364 0.2210 0.6587 0.035 Uiso 1 1 calc R U . . .
H28C H 0.6747 0.2896 0.6227 0.035 Uiso 1 1 calc R U . . .
C34 C 0.7207(4) 0.5954(6) 0.5113(3) 0.0182(16) Uani 1 1 d . . . . .
H34 H 0.7340 0.6673 0.5173 0.022 Uiso 1 1 calc R U . . .
C00M C 0.3797(4) 0.2179(5) 0.6102(3) 0.0180(16) Uani 1 1 d . . . . .
H00A H 0.3719 0.2276 0.5724 0.027 Uiso 1 1 calc R U . . .
H00B H 0.3577 0.1516 0.6176 0.027 Uiso 1 1 calc R U . . .
H00C H 0.4308 0.2156 0.6255 0.027 Uiso 1 1 calc R U . . .
C29 C 0.5880(4) 0.6148(5) 0.4921(2) 0.0121(15) Uani 1 1 d . . . . .
C20 C 0.3780(4) 0.4167(5) 0.6253(2) 0.0132(15) Uani 1 1 d . . . . .
C32 C 0.4219(4) 0.4850(5) 0.4493(2) 0.0156(15) Uani 1 1 d . . . . .
C9 C 0.5318(4) 0.7889(5) 0.6103(2) 0.0136(14) Uani 1 1 d . . . . .
C6 C 0.4822(4) 0.8784(6) 0.6905(3) 0.0185(16) Uani 1 1 d . . . . .
H6 H 0.4648 0.9095 0.7181 0.022 Uiso 1 1 calc R U . . .
C00S C 0.3461(4) 0.3101(5) 0.6339(3) 0.0158(15) Uani 1 1 d . . . . .
C21 C 0.5889(4) 0.5704(5) 0.6613(2) 0.0125(15) Uani 1 1 d . . . . .
C23 C 0.7055(4) 0.5718(5) 0.6970(3) 0.0187(16) Uani 1 1 d . . . . .
H23 H 0.7521 0.5931 0.7141 0.022 Uiso 1 1 calc R U . . .
C00V C 0.4005(4) 0.5913(6) 0.4395(3) 0.0222(17) Uani 1 1 d . . . . .
H00V H 0.3540 0.6158 0.4240 0.027 Uiso 1 1 calc R U . . .
C37 C 0.7545(4) 0.3112(5) 0.4957(3) 0.0166(15) Uani 1 1 d . . . . .
C36 C 0.7249(4) 0.4209(6) 0.5021(2) 0.0170(16) Uani 1 1 d . . . . .
C4 C 0.5298(4) 0.8986(5) 0.6138(2) 0.0133(15) Uani 1 1 d . . . . .
C3 C 0.5533(5) 0.9691(4) 0.5741(3) 0.0140(12) Uani 1 1 d . . . . .
C14 C 0.6044(4) 0.9528(6) 0.4932(3) 0.0187(15) Uani 1 1 d . . . . .
H14 H 0.6069 1.0277 0.4924 0.022 Uiso 1 1 calc R U . . .
C19 C 0.3380(4) 0.5115(5) 0.6121(3) 0.0202(16) Uani 1 1 d . . . . .
H19 H 0.2876 0.5176 0.6026 0.024 Uiso 1 1 calc R U . . .
C25 C 0.7356(4) 0.3761(5) 0.6835(3) 0.0164(15) Uani 1 1 d . . . . .
C5 C 0.5054(4) 0.9417(5) 0.6553(3) 0.0190(16) Uani 1 1 d . . . . .
H5 H 0.5048 1.0162 0.6594 0.023 Uiso 1 1 calc R U . . .
C01F C 0.3562(4) 0.2931(6) 0.6925(3) 0.0230(17) Uani 1 1 d . . . . .
H01A H 0.3362 0.2246 0.6990 0.035 Uiso 1 1 calc R U . . .
H01B H 0.3319 0.3493 0.7073 0.035 Uiso 1 1 calc R U . . .
H01C H 0.4071 0.2944 0.7090 0.035 Uiso 1 1 calc R U . . .
C33 C 0.6505(4) 0.5547(5) 0.5009(2) 0.0133(15) Uani 1 1 d . . . . .
C18 C 0.3863(4) 0.5920(5) 0.6157(3) 0.0203(17) Uani 1 1 d . . . . .
H18 H 0.3755 0.6647 0.6095 0.024 Uiso 1 1 calc R U . . .
C24 C 0.6843(4) 0.4678(5) 0.6802(2) 0.0161(15) Uani 1 1 d . . . . .
C01L C 0.3767(4) 0.3429(5) 0.3838(2) 0.0290(16) Uani 1 1 d . . . . .
H01D H 0.3631 0.3962 0.3564 0.044 Uiso 1 1 calc R U . . .
H01E H 0.3444 0.2824 0.3761 0.044 Uiso 1 1 calc R U . . .
H01F H 0.4256 0.3197 0.3853 0.044 Uiso 1 1 calc R U . . .
C39 C 0.7253(4) 0.2271(5) 0.5272(3) 0.0193(16) Uani 1 1 d . . . . .
H39A H 0.7395 0.2440 0.5645 0.029 Uiso 1 1 calc R U . . .
H39B H 0.7446 0.1579 0.5209 0.029 Uiso 1 1 calc R U . . .
H39C H 0.6733 0.2254 0.5164 0.029 Uiso 1 1 calc R U . . .
C27 C 0.7928(3) 0.4097(5) 0.6536(3) 0.0291(16) Uani 1 1 d . . . . .
H27A H 0.8267 0.3518 0.6541 0.044 Uiso 1 1 calc R U . . .
H27B H 0.8182 0.4720 0.6703 0.044 Uiso 1 1 calc R U . . .
H27C H 0.7699 0.4266 0.6173 0.044 Uiso 1 1 calc R U . . .
C01S C 0.2656(4) 0.3098(6) 0.6089(3) 0.0222(17) Uani 1 1 d . . . . .
H01G H 0.2581 0.3266 0.5716 0.033 Uiso 1 1 calc R U . . .
H01H H 0.2417 0.3629 0.6261 0.033 Uiso 1 1 calc R U . . .
H01I H 0.2458 0.2400 0.6131 0.033 Uiso 1 1 calc R U . . .
C2 C 0.4893(4) 1.0366(5) 0.5451(3) 0.0206(16) Uani 1 1 d . . . . .
H2A H 0.5052 1.0849 0.5208 0.031 Uiso 1 1 calc R U . . .
H2B H 0.4702 1.0774 0.5705 0.031 Uiso 1 1 calc R U . . .
H2C H 0.4522 0.9900 0.5255 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7702(4) 0.3538(5) 0.7401(2) 0.0285(15) Uani 1 1 d . . . . .
H26A H 0.7347 0.3249 0.7577 0.043 Uiso 1 1 calc R U . . .
H26B H 0.7896 0.4194 0.7573 0.043 Uiso 1 1 calc R U . . .
H26C H 0.8088 0.3026 0.7418 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4840(4) 0.7701(5) 0.6861(2) 0.0161(15) Uani 1 1 d . . . . .
H7 H 0.4674 0.7271 0.7105 0.019 Uiso 1 1 calc R U . . .
C01X C 0.3889(4) 0.3063(6) 0.4792(3) 0.0307(19) Uani 1 1 d . . . . .
H01J H 0.4332 0.2704 0.4770 0.046 Uiso 1 1 calc R U . . .
H01K H 0.3500 0.2549 0.4740 0.046 Uiso 1 1 calc R U . . .
H01L H 0.3945 0.3391 0.5136 0.046 Uiso 1 1 calc R U . . .
C01Y C 0.2954(3) 0.4291(6) 0.4329(4) 0.046(2) Uani 1 1 d . . . . .
H01M H 0.2917 0.4626 0.4658 0.070 Uiso 1 1 calc R U . . .
H01N H 0.2629 0.3688 0.4259 0.070 Uiso 1 1 calc R U . . .
H01O H 0.2827 0.4803 0.4044 0.070 Uiso 1 1 calc R U . . .
C11 C 0.5983(4) 0.7335(5) 0.4948(3) 0.0131(14) Uani 1 1 d . U . . .
C40 C 0.8352(4) 0.3120(6) 0.5125(3) 0.0224(16) Uani 1 1 d . . . . .
H40A H 0.8547 0.3581 0.4893 0.034 Uiso 1 1 calc R U . . .
H40B H 0.8533 0.2402 0.5108 0.034 Uiso 1 1 calc R U . . .
H40C H 0.8495 0.3383 0.5484 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5099(4) 0.7233(5) 0.6463(2) 0.0136(15) Uani 1 1 d . . . . .
C013 C 0.3719(4) 0.3911(6) 0.4370(3) 0.0242(17) Uani 1 1 d . . . . .
C31 C 0.4595(4) 0.6518(5) 0.4566(3) 0.0168(16) Uani 1 1 d . . . . .
H31 H 0.4615 0.7267 0.4556 0.020 Uiso 1 1 calc R U . . .
C1 C 0.6128(4) 1.0426(5) 0.6020(3) 0.0182(15) Uani 1 1 d . . . . .
H1B H 0.6543 1.0005 0.6186 0.027 Uiso 1 1 calc R U . . .
H1C H 0.5961 1.0833 0.6286 0.027 Uiso 1 1 calc R U . . .
H1D H 0.6259 1.0909 0.5766 0.027 Uiso 1 1 calc R U . . .
C38 C 0.7332(4) 0.2811(6) 0.4374(2) 0.0217(16) Uani 1 1 d . . . . .
H38A H 0.6812 0.2792 0.4261 0.033 Uiso 1 1 calc R U . . .
H38B H 0.7526 0.2114 0.4323 0.033 Uiso 1 1 calc R U . . .
H38C H 0.7522 0.3335 0.4167 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6253(4) 0.8954(5) 0.4546(3) 0.0209(17) Uani 1 1 d . . . . .
H13 H 0.6409 0.9305 0.4272 0.025 Uiso 1 1 calc R U . . .
C35 C 0.7653(4) 0.5129(5) 0.5110(3) 0.0207(16) Uani 1 1 d . . . . .
H35 H 0.8156 0.5172 0.5160 0.025 Uiso 1 1 calc R U . . .
O1S O 0.2828(3) 0.5525(4) 0.2891(2) 0.0520(15) Uani 1 1 d D . . . .
C1S C 0.2446(5) 0.4639(7) 0.2602(3) 0.074(3) Uani 1 1 d D . . . .
H1SA H 0.2333 0.4784 0.2223 0.088 Uiso 1 1 calc R U . . .
H1SB H 0.2734 0.3986 0.2669 0.088 Uiso 1 1 calc R U . . .
C2S C 0.1803(5) 0.4538(7) 0.2794(5) 0.123(6) Uani 1 1 d D . . . .
H2SA H 0.1874 0.4046 0.3094 0.147 Uiso 1 1 calc R U . . .
H2SB H 0.1406 0.4276 0.2516 0.147 Uiso 1 1 calc R U . . .
C3S C 0.1652(4) 0.5647(8) 0.2960(6) 0.122(6) Uani 1 1 d D . . . .
H3SA H 0.1255 0.5969 0.2702 0.147 Uiso 1 1 calc R U . . .
H3SB H 0.1527 0.5638 0.3305 0.147 Uiso 1 1 calc R U . . .
C4S C 0.2293(4) 0.6213(6) 0.2983(4) 0.046(2) Uani 1 1 d D . . . .
H4SA H 0.2210 0.6780 0.2717 0.055 Uiso 1 1 calc R U . . .
H4SB H 0.2449 0.6544 0.3331 0.055 Uiso 1 1 calc R U . . .
O2S O 0.3650(5) 0.8828(7) 0.3264(3) 0.126(4) Uani 1 1 d D . . . .
C5S C 0.4176(4) 0.9379(6) 0.3040(3) 0.050(2) Uani 1 1 d D . . . .
H5SA H 0.4544 0.8879 0.2980 0.060 Uiso 1 1 calc R U . . .
H5SB H 0.3946 0.9705 0.2703 0.060 Uiso 1 1 calc R U . . .
C6S C 0.4493(7) 1.0179(9) 0.3409(4) 0.110(5) Uani 1 1 d D . . . .
H6SA H 0.4337 1.0889 0.3273 0.131 Uiso 1 1 calc R U . . .
H6SB H 0.5018 1.0143 0.3475 0.131 Uiso 1 1 calc R U . . .
C7S C 0.4243(6) 0.9957(9) 0.3906(3) 0.087(4) Uani 1 1 d D . . . .
H7SA H 0.4653 0.9871 0.4205 0.105 Uiso 1 1 calc R U . . .
H7SB H 0.3940 1.0539 0.3983 0.105 Uiso 1 1 calc R U . . .
C8S C 0.3849(6) 0.9009(10) 0.3806(3) 0.110(5) Uani 1 1 d D . . . .
H8SA H 0.4142 0.8413 0.3979 0.132 Uiso 1 1 calc R U . . .
H8SB H 0.3419 0.9058 0.3952 0.132 Uiso 1 1 calc R U . . .
N00B N 0.5616(3) 0.5108(5) 0.3188(2) 0.0213(14) Uani 1 1 d . . . . .
C45 C 0.5714(4) 0.4050(5) 0.3458(2) 0.0254(15) Uani 1 1 d . . . . .
H45A H 0.5246 0.3808 0.3508 0.031 Uiso 1 1 calc R U . . .
H45B H 0.6028 0.4145 0.3808 0.031 Uiso 1 1 calc R U . . .
C41 C 0.6908(4) 0.5643(6) 0.3566(3) 0.0320(18) Uani 1 1 d . . . . .
H41A H 0.7326 0.5946 0.3467 0.048 Uiso 1 1 calc R U . . .
H41B H 0.7030 0.4950 0.3727 0.048 Uiso 1 1 calc R U . . .
H41C H 0.6753 0.6111 0.3816 0.048 Uiso 1 1 calc R U . . .
C42 C 0.6316(3) 0.5523(5) 0.3088(2) 0.0231(15) Uani 1 1 d . . . . .
H42A H 0.6478 0.5038 0.2842 0.028 Uiso 1 1 calc R U . . .
H42B H 0.6227 0.6219 0.2914 0.028 Uiso 1 1 calc R U . . .
C48 C 0.5147(5) 0.6938(6) 0.3339(3) 0.036(2) Uani 1 1 d . . . . .
H48A H 0.4768 0.6901 0.3022 0.054 Uiso 1 1 calc R U . . .
H48B H 0.5571 0.7262 0.3257 0.054 Uiso 1 1 calc R U . . .
H48C H 0.4986 0.7363 0.3602 0.054 Uiso 1 1 calc R U . . .
C44 C 0.4359(4) 0.4661(5) 0.2659(2) 0.0246(16) Uani 1 1 d . . . . .
H44A H 0.4078 0.4613 0.2300 0.037 Uiso 1 1 calc R U . . .
H44B H 0.4133 0.5160 0.2856 0.037 Uiso 1 1 calc R U . . .
H44C H 0.4386 0.3964 0.2824 0.037 Uiso 1 1 calc R U . . .
C47 C 0.5327(3) 0.5835(5) 0.3549(2) 0.0233(15) Uani 1 1 d . . . . .
H47A H 0.4893 0.5512 0.3624 0.028 Uiso 1 1 calc R U . . .
H47B H 0.5683 0.5887 0.3884 0.028 Uiso 1 1 calc R U . . .
C43 C 0.5108(3) 0.5044(5) 0.2654(2) 0.0226(14) Uani 1 1 d . . . . .
H43A H 0.5315 0.4564 0.2431 0.027 Uiso 1 1 calc R U . . .
H43B H 0.5072 0.5753 0.2492 0.027 Uiso 1 1 calc R U . . .
C46 C 0.6029(5) 0.3183(6) 0.3172(3) 0.0311(19) Uani 1 1 d . . . . .
H46A H 0.6027 0.2512 0.3356 0.047 Uiso 1 1 calc R U . . .
H46B H 0.6519 0.3368 0.3161 0.047 Uiso 1 1 calc R U . . .
H46C H 0.5744 0.3115 0.2815 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 O1A 1.991(5) . ?
Fe01 N007 2.054(6) . ?
Fe01 N008 2.065(6) . ?
Fe01 Cl04 2.3280(17) . ?
Fe02 O1A 1.999(5) . ?
Fe02 N00A 2.065(5) . ?
Fe02 N009 2.080(6) . ?
Fe02 Cl03 2.3218(17) . ?
O1A H1A 0.9574 . ?
O005 C10 1.370(8) . ?
O005 C9 1.387(7) . ?
N00A C32 1.349(9) . ?
N00A C30 1.404(8) . ?
N007 C24 1.361(8) . ?
N007 C21 1.405(8) . ?
N008 C20 1.359(9) . ?
N008 C17 1.408(8) . ?
N009 C36 1.365(9) . ?
N009 C33 1.415(8) . ?
C15 C10 1.395(10) . ?
C15 C14 1.407(9) . ?
C15 C3 1.516(9) . ?
C17 C16 1.401(9) . ?
C17 C18 1.409(10) . ?
C12 C11 1.383(9) . ?
C12 C13 1.398(9) . ?
C12 H12 0.9500 . ?
C30 C29 1.392(9) . ?
C30 C31 1.412(9) . ?
C22 C23 1.351(10) . ?
C22 C21 1.423(9) . ?
C22 H22 0.9500 . ?
C16 C21 1.417(9) . ?
C16 C8 1.501(9) . ?
C10 C11 1.399(9) . ?
C28 C25 1.528(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C34 C35 1.355(10) . ?
C34 C33 1.418(10) . ?
C34 H34 0.9500 . ?
C00M C00S 1.532(9) . ?
C00M H00A 0.9800 . ?
C00M H00B 0.9800 . ?
C00M H00C 0.9800 . ?
C29 C33 1.400(9) . ?
C29 C11 1.517(9) . ?
C20 C19 1.428(9) . ?
C20 C00S 1.522(9) . ?
C32 C00V 1.416(10) . ?
C32 C013 1.520(10) . ?
C9 C8 1.394(9) . ?
C9 C4 1.394(9) . ?
C6 C5 1.371(10) . ?
C6 C7 1.379(9) . ?
C6 H6 0.9500 . ?
C00S C01F 1.525(9) . ?
C00S C01S 1.546(9) . ?
C23 C24 1.422(9) . ?
C23 H23 0.9500 . ?
C00V C31 1.363(10) . ?
C00V H00V 0.9500 . ?
C37 C40 1.519(10) . ?
C37 C36 1.525(10) . ?
C37 C39 1.532(9) . ?
C37 C38 1.544(9) . ?
C36 C35 1.393(10) . ?
C4 C5 1.393(9) . ?
C4 C3 1.519(9) . ?
C3 C1 1.531(10) . ?
C3 C2 1.554(10) . ?
C14 C13 1.379(10) . ?
C14 H14 0.9500 . ?
C19 C18 1.371(10) . ?
C19 H19 0.9500 . ?
C25 C24 1.515(9) . ?
C25 C26 1.515(9) . ?
C25 C27 1.550(9) . ?
C5 H5 0.9500 . ?
C01F H01A 0.9800 . ?
C01F H01B 0.9800 . ?
C01F H01C 0.9800 . ?
C18 H18 0.9500 . ?
C01L C013 1.546(9) . ?
C01L H01D 0.9800 . ?
C01L H01E 0.9800 . ?
C01L H01F 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C01S H01G 0.9800 . ?
C01S H01H 0.9800 . ?
C01S H01I 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C7 C8 1.387(9) . ?
C7 H7 0.9500 . ?
C01X C013 1.527(10) . ?
C01X H01J 0.9800 . ?
C01X H01K 0.9800 . ?
C01X H01L 0.9800 . ?
C01Y C013 1.533(10) . ?
C01Y H01M 0.9800 . ?
C01Y H01N 0.9800 . ?
C01Y H01O 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C31 H31 0.9500 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C13 H13 0.9500 . ?
C35 H35 0.9500 . ?
O1S C4S 1.412(7) . ?
O1S C1S 1.459(8) . ?
C1S C2S 1.444(10) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.519(10) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.419(10) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C8S 1.409(7) . ?
O2S C5S 1.460(8) . ?
C5S C6S 1.440(10) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.516(10) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.413(10) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
N00B C45 1.509(9) . ?
N00B C47 1.515(9) . ?
N00B C43 1.524(8) . ?
N00B C42 1.526(8) . ?
C45 C46 1.532(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C41 C42 1.506(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C48 C47 1.515(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C44 C43 1.526(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
O1A Fe01 N007 106.1(2) . . ?
O1A Fe01 N008 111.1(2) . . ?
N007 Fe01 N008 98.0(2) . . ?
O1A Fe01 Cl04 124.60(11) . . ?
N007 Fe01 Cl04 108.13(15) . . ?
N008 Fe01 Cl04 105.64(15) . . ?
O1A Fe02 N00A 109.3(2) . . ?
O1A Fe02 N009 119.3(2) . . ?
N00A Fe02 N009 96.3(2) . . ?
O1A Fe02 Cl03 109.20(11) . . ?
N00A Fe02 Cl03 112.02(16) . . ?
N009 Fe02 Cl03 110.19(15) . . ?
Fe01 O1A Fe02 144.20(17) . . ?
Fe01 O1A H1A 90.2 . . ?
Fe02 O1A H1A 123.7 . . ?
C10 O005 C9 119.3(4) . . ?
C32 N00A C30 106.4(6) . . ?
C32 N00A Fe02 135.0(5) . . ?
C30 N00A Fe02 118.6(4) . . ?
C24 N007 C21 106.6(6) . . ?
C24 N007 Fe01 134.4(5) . . ?
C21 N007 Fe01 118.6(4) . . ?
C20 N008 C17 105.8(5) . . ?
C20 N008 Fe01 135.1(4) . . ?
C17 N008 Fe01 117.3(4) . . ?
C36 N009 C33 105.9(5) . . ?
C36 N009 Fe02 135.8(5) . . ?
C33 N009 Fe02 116.9(4) . . ?
C10 C15 C14 116.7(6) . . ?
C10 C15 C3 122.5(6) . . ?
C14 C15 C3 120.7(6) . . ?
C16 C17 N008 125.7(6) . . ?
C16 C17 C18 124.5(6) . . ?
N008 C17 C18 109.3(6) . . ?
C11 C12 C13 120.7(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C29 C30 N00A 126.1(6) . . ?
C29 C30 C31 125.2(6) . . ?
N00A C30 C31 108.3(6) . . ?
C23 C22 C21 107.3(6) . . ?
C23 C22 H22 126.4 . . ?
C21 C22 H22 126.4 . . ?
C17 C16 C21 129.7(6) . . ?
C17 C16 C8 116.3(6) . . ?
C21 C16 C8 113.7(6) . . ?
O005 C10 C15 122.5(5) . . ?
O005 C10 C11 114.8(6) . . ?
C15 C10 C11 122.7(6) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C35 C34 C33 107.3(6) . . ?
C35 C34 H34 126.3 . . ?
C33 C34 H34 126.3 . . ?
C00S C00M H00A 109.5 . . ?
C00S C00M H00B 109.5 . . ?
H00A C00M H00B 109.5 . . ?
C00S C00M H00C 109.5 . . ?
H00A C00M H00C 109.5 . . ?
H00B C00M H00C 109.5 . . ?
C30 C29 C33 130.3(7) . . ?
C30 C29 C11 113.8(6) . . ?
C33 C29 C11 115.6(6) . . ?
N008 C20 C19 110.5(6) . . ?
N008 C20 C00S 124.5(6) . . ?
C19 C20 C00S 124.7(6) . . ?
N00A C32 C00V 110.6(6) . . ?
N00A C32 C013 125.3(6) . . ?
C00V C32 C013 124.1(7) . . ?
O005 C9 C8 114.8(5) . . ?
O005 C9 C4 123.0(5) . . ?
C8 C9 C4 122.2(6) . . ?
C5 C6 C7 120.5(6) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C20 C00S C01F 108.1(6) . . ?
C20 C00S C00M 113.3(5) . . ?
C01F C00S C00M 109.4(6) . . ?
C20 C00S C01S 109.8(6) . . ?
C01F C00S C01S 108.6(6) . . ?
C00M C00S C01S 107.5(6) . . ?
N007 C21 C16 126.1(6) . . ?
N007 C21 C22 108.5(6) . . ?
C16 C21 C22 125.3(6) . . ?
C22 C23 C24 108.2(6) . . ?
C22 C23 H23 125.9 . . ?
C24 C23 H23 125.9 . . ?
C31 C00V C32 106.7(7) . . ?
C31 C00V H00V 126.7 . . ?
C32 C00V H00V 126.7 . . ?
C40 C37 C36 110.2(6) . . ?
C40 C37 C39 108.8(6) . . ?
C36 C37 C39 112.5(5) . . ?
C40 C37 C38 108.7(5) . . ?
C36 C37 C38 108.1(6) . . ?
C39 C37 C38 108.4(6) . . ?
N009 C36 C35 110.2(6) . . ?
N009 C36 C37 124.7(6) . . ?
C35 C36 C37 124.9(6) . . ?
C5 C4 C9 117.5(6) . . ?
C5 C4 C3 120.9(6) . . ?
C9 C4 C3 121.6(6) . . ?
C15 C3 C4 110.9(4) . . ?
C15 C3 C1 109.5(6) . . ?
C4 C3 C1 109.6(6) . . ?
C15 C3 C2 108.2(6) . . ?
C4 C3 C2 109.5(6) . . ?
C1 C3 C2 109.2(4) . . ?
C13 C14 C15 122.0(6) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C18 C19 C20 106.7(6) . . ?
C18 C19 H19 126.7 . . ?
C20 C19 H19 126.7 . . ?
C24 C25 C26 109.8(5) . . ?
C24 C25 C28 113.1(6) . . ?
C26 C25 C28 108.6(6) . . ?
C24 C25 C27 106.8(5) . . ?
C26 C25 C27 109.9(6) . . ?
C28 C25 C27 108.5(5) . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C00S C01F H01A 109.5 . . ?
C00S C01F H01B 109.5 . . ?
H01A C01F H01B 109.5 . . ?
C00S C01F H01C 109.5 . . ?
H01A C01F H01C 109.5 . . ?
H01B C01F H01C 109.5 . . ?
C29 C33 N009 125.9(6) . . ?
C29 C33 C34 125.7(6) . . ?
N009 C33 C34 108.1(6) . . ?
C19 C18 C17 107.6(6) . . ?
C19 C18 H18 126.2 . . ?
C17 C18 H18 126.2 . . ?
N007 C24 C23 109.4(6) . . ?
N007 C24 C25 126.9(6) . . ?
C23 C24 C25 123.7(6) . . ?
C013 C01L H01D 109.5 . . ?
C013 C01L H01E 109.5 . . ?
H01D C01L H01E 109.5 . . ?
C013 C01L H01F 109.5 . . ?
H01D C01L H01F 109.5 . . ?
H01E C01L H01F 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C00S C01S H01G 109.5 . . ?
C00S C01S H01H 109.5 . . ?
H01G C01S H01H 109.5 . . ?
C00S C01S H01I 109.5 . . ?
H01G C01S H01I 109.5 . . ?
H01H C01S H01I 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C7 C8 120.6(6) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C013 C01X H01J 109.5 . . ?
C013 C01X H01K 109.5 . . ?
H01J C01X H01K 109.5 . . ?
C013 C01X H01L 109.5 . . ?
H01J C01X H01L 109.5 . . ?
H01K C01X H01L 109.5 . . ?
C013 C01Y H01M 109.5 . . ?
C013 C01Y H01N 109.5 . . ?
H01M C01Y H01N 109.5 . . ?
C013 C01Y H01O 109.5 . . ?
H01M C01Y H01O 109.5 . . ?
H01N C01Y H01O 109.5 . . ?
C12 C11 C10 118.4(6) . . ?
C12 C11 C29 120.0(6) . . ?
C10 C11 C29 121.4(6) . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C7 C8 C9 118.1(6) . . ?
C7 C8 C16 120.9(6) . . ?
C9 C8 C16 120.9(5) . . ?
C32 C013 C01X 111.9(6) . . ?
C32 C013 C01Y 108.9(6) . . ?
C01X C013 C01Y 108.6(6) . . ?
C32 C013 C01L 109.8(5) . . ?
C01X C013 C01L 109.4(6) . . ?
C01Y C013 C01L 108.2(6) . . ?
C00V C31 C30 108.0(6) . . ?
C00V C31 H31 126.0 . . ?
C30 C31 H31 126.0 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C34 C35 C36 108.4(7) . . ?
C34 C35 H35 125.8 . . ?
C36 C35 H35 125.8 . . ?
C4S O1S C1S 105.1(6) . . ?
C2S C1S O1S 105.1(6) . . ?
C2S C1S H1SA 110.7 . . ?
O1S C1S H1SA 110.7 . . ?
C2S C1S H1SB 110.7 . . ?
O1S C1S H1SB 110.7 . . ?
H1SA C1S H1SB 108.8 . . ?
C1S C2S C3S 104.6(7) . . ?
C1S C2S H2SA 110.8 . . ?
C3S C2S H2SA 110.8 . . ?
C1S C2S H2SB 110.8 . . ?
C3S C2S H2SB 110.8 . . ?
H2SA C2S H2SB 108.9 . . ?
C4S C3S C2S 105.0(6) . . ?
C4S C3S H3SA 110.7 . . ?
C2S C3S H3SA 110.7 . . ?
C4S C3S H3SB 110.7 . . ?
C2S C3S H3SB 110.7 . . ?
H3SA C3S H3SB 108.8 . . ?
O1S C4S C3S 110.1(6) . . ?
O1S C4S H4SA 109.6 . . ?
C3S C4S H4SA 109.6 . . ?
O1S C4S H4SB 109.6 . . ?
C3S C4S H4SB 109.6 . . ?
H4SA C4S H4SB 108.2 . . ?
C8S O2S C5S 105.8(6) . . ?
C6S C5S O2S 107.1(6) . . ?
C6S C5S H5SA 110.3 . . ?
O2S C5S H5SA 110.3 . . ?
C6S C5S H5SB 110.3 . . ?
O2S C5S H5SB 110.3 . . ?
H5SA C5S H5SB 108.5 . . ?
C5S C6S C7S 106.3(6) . . ?
C5S C6S H6SA 110.5 . . ?
C7S C6S H6SA 110.5 . . ?
C5S C6S H6SB 110.5 . . ?
C7S C6S H6SB 110.5 . . ?
H6SA C6S H6SB 108.7 . . ?
C8S C7S C6S 105.0(6) . . ?
C8S C7S H7SA 110.7 . . ?
C6S C7S H7SA 110.7 . . ?
C8S C7S H7SB 110.7 . . ?
C6S C7S H7SB 110.7 . . ?
H7SA C7S H7SB 108.8 . . ?
O2S C8S C7S 109.9(7) . . ?
O2S C8S H8SA 109.7 . . ?
C7S C8S H8SA 109.7 . . ?
O2S C8S H8SB 109.7 . . ?
C7S C8S H8SB 109.7 . . ?
H8SA C8S H8SB 108.2 . . ?
C45 N00B C47 105.7(5) . . ?
C45 N00B C43 111.9(5) . . ?
C47 N00B C43 111.0(5) . . ?
C45 N00B C42 111.4(5) . . ?
C47 N00B C42 111.3(5) . . ?
C43 N00B C42 105.7(5) . . ?
N00B C45 C46 115.4(5) . . ?
N00B C45 H45A 108.4 . . ?
C46 C45 H45A 108.4 . . ?
N00B C45 H45B 108.4 . . ?
C46 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 N00B 115.1(5) . . ?
C41 C42 H42A 108.5 . . ?
N00B C42 H42A 108.5 . . ?
C41 C42 H42B 108.5 . . ?
N00B C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C48 C47 N00B 114.8(5) . . ?
C48 C47 H47A 108.6 . . ?
N00B C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
N00B C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
N00B C43 C44 115.1(5) . . ?
N00B C43 H43A 108.5 . . ?
C44 C43 H43A 108.5 . . ?
N00B C43 H43B 108.5 . . ?
C44 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 N008 C17 C16 170.5(6) . . . . ?
Fe01 N008 C17 C16 -22.1(8) . . . . ?
C20 N008 C17 C18 -2.6(7) . . . . ?
Fe01 N008 C17 C18 164.9(4) . . . . ?
C32 N00A C30 C29 -173.2(6) . . . . ?
Fe02 N00A C30 C29 8.0(8) . . . . ?
C32 N00A C30 C31 0.2(7) . . . . ?
Fe02 N00A C30 C31 -178.7(4) . . . . ?
N008 C17 C16 C21 4.9(11) . . . . ?
C18 C17 C16 C21 177.0(7) . . . . ?
N008 C17 C16 C8 -167.8(6) . . . . ?
C18 C17 C16 C8 4.2(9) . . . . ?
C9 O005 C10 C15 0.3(11) . . . . ?
C9 O005 C10 C11 -178.5(5) . . . . ?
C14 C15 C10 O005 -179.8(7) . . . . ?
C3 C15 C10 O005 -2.6(11) . . . . ?
C14 C15 C10 C11 -1.0(10) . . . . ?
C3 C15 C10 C11 176.1(7) . . . . ?
N00A C30 C29 C33 8.1(11) . . . . ?
C31 C30 C29 C33 -164.2(7) . . . . ?
N00A C30 C29 C11 -178.7(6) . . . . ?
C31 C30 C29 C11 9.0(9) . . . . ?
C17 N008 C20 C19 3.0(7) . . . . ?
Fe01 N008 C20 C19 -161.1(5) . . . . ?
C17 N008 C20 C00S -170.3(6) . . . . ?
Fe01 N008 C20 C00S 25.7(10) . . . . ?
C30 N00A C32 C00V 0.4(7) . . . . ?
Fe02 N00A C32 C00V 179.0(5) . . . . ?
C30 N00A C32 C013 -179.2(6) . . . . ?
Fe02 N00A C32 C013 -0.6(10) . . . . ?
C10 O005 C9 C8 -179.5(6) . . . . ?
C10 O005 C9 C4 1.2(11) . . . . ?
N008 C20 C00S C01F 72.9(8) . . . . ?
C19 C20 C00S C01F -99.4(7) . . . . ?
N008 C20 C00S C00M -48.6(9) . . . . ?
C19 C20 C00S C00M 139.1(7) . . . . ?
N008 C20 C00S C01S -168.8(6) . . . . ?
C19 C20 C00S C01S 18.9(9) . . . . ?
C24 N007 C21 C16 180.0(6) . . . . ?
Fe01 N007 C21 C16 -6.5(8) . . . . ?
C24 N007 C21 C22 -1.1(7) . . . . ?
Fe01 N007 C21 C22 172.4(4) . . . . ?
C17 C16 C21 N007 12.3(11) . . . . ?
C8 C16 C21 N007 -174.9(5) . . . . ?
C17 C16 C21 C22 -166.4(6) . . . . ?
C8 C16 C21 C22 6.5(9) . . . . ?
C23 C22 C21 N007 -0.8(7) . . . . ?
C23 C22 C21 C16 178.0(6) . . . . ?
C21 C22 C23 C24 2.4(7) . . . . ?
N00A C32 C00V C31 -0.8(8) . . . . ?
C013 C32 C00V C31 178.8(6) . . . . ?
C33 N009 C36 C35 0.9(7) . . . . ?
Fe02 N009 C36 C35 -164.3(5) . . . . ?
C33 N009 C36 C37 -174.9(6) . . . . ?
Fe02 N009 C36 C37 19.9(10) . . . . ?
C40 C37 C36 N009 -171.9(6) . . . . ?
C39 C37 C36 N009 -50.2(9) . . . . ?
C38 C37 C36 N009 69.4(8) . . . . ?
C40 C37 C36 C35 12.9(9) . . . . ?
C39 C37 C36 C35 134.6(7) . . . . ?
C38 C37 C36 C35 -105.7(7) . . . . ?
O005 C9 C4 C5 179.8(6) . . . . ?
C8 C9 C4 C5 0.5(10) . . . . ?
O005 C9 C4 C3 -0.3(10) . . . . ?
C8 C9 C4 C3 -179.6(7) . . . . ?
C10 C15 C3 C4 3.2(11) . . . . ?
C14 C15 C3 C4 -179.8(5) . . . . ?
C10 C15 C3 C1 124.1(7) . . . . ?
C14 C15 C3 C1 -58.8(9) . . . . ?
C10 C15 C3 C2 -117.0(7) . . . . ?
C14 C15 C3 C2 60.0(9) . . . . ?
C5 C4 C3 C15 178.1(6) . . . . ?
C9 C4 C3 C15 -1.8(10) . . . . ?
C5 C4 C3 C1 57.2(9) . . . . ?
C9 C4 C3 C1 -122.7(7) . . . . ?
C5 C4 C3 C2 -62.5(8) . . . . ?
C9 C4 C3 C2 117.6(7) . . . . ?
C10 C15 C14 C13 0.6(10) . . . . ?
C3 C15 C14 C13 -176.5(7) . . . . ?
N008 C20 C19 C18 -2.3(8) . . . . ?
C00S C20 C19 C18 170.9(6) . . . . ?
C7 C6 C5 C4 1.4(11) . . . . ?
C9 C4 C5 C6 -1.9(10) . . . . ?
C3 C4 C5 C6 178.2(7) . . . . ?
C30 C29 C33 N009 -1.4(11) . . . . ?
C11 C29 C33 N009 -174.4(5) . . . . ?
C30 C29 C33 C34 172.2(7) . . . . ?
C11 C29 C33 C34 -0.9(9) . . . . ?
C36 N009 C33 C29 172.7(6) . . . . ?
Fe02 N009 C33 C29 -18.8(8) . . . . ?
C36 N009 C33 C34 -1.8(7) . . . . ?
Fe02 N009 C33 C34 166.7(4) . . . . ?
C35 C34 C33 C29 -172.4(6) . . . . ?
C35 C34 C33 N009 2.1(7) . . . . ?
C20 C19 C18 C17 0.6(8) . . . . ?
C16 C17 C18 C19 -172.0(6) . . . . ?
N008 C17 C18 C19 1.2(8) . . . . ?
C21 N007 C24 C23 2.6(7) . . . . ?
Fe01 N007 C24 C23 -169.5(5) . . . . ?
C21 N007 C24 C25 -175.3(6) . . . . ?
Fe01 N007 C24 C25 12.6(10) . . . . ?
C22 C23 C24 N007 -3.2(8) . . . . ?
C22 C23 C24 C25 174.8(6) . . . . ?
C26 C25 C24 N007 -119.2(7) . . . . ?
C28 C25 C24 N007 2.3(9) . . . . ?
C27 C25 C24 N007 121.7(7) . . . . ?
C26 C25 C24 C23 63.2(8) . . . . ?
C28 C25 C24 C23 -175.3(6) . . . . ?
C27 C25 C24 C23 -56.0(8) . . . . ?
C5 C6 C7 C8 0.6(11) . . . . ?
C13 C12 C11 C10 -2.5(11) . . . . ?
C13 C12 C11 C29 172.6(7) . . . . ?
O005 C10 C11 C12 -179.2(6) . . . . ?
C15 C10 C11 C12 2.0(11) . . . . ?
O005 C10 C11 C29 5.8(10) . . . . ?
C15 C10 C11 C29 -173.0(6) . . . . ?
C30 C29 C11 C12 -103.8(7) . . . . ?
C33 C29 C11 C12 70.4(8) . . . . ?
C30 C29 C11 C10 71.1(8) . . . . ?
C33 C29 C11 C10 -114.7(7) . . . . ?
C6 C7 C8 C9 -2.0(11) . . . . ?
C6 C7 C8 C16 174.7(7) . . . . ?
O005 C9 C8 C7 -178.0(6) . . . . ?
C4 C9 C8 C7 1.4(10) . . . . ?
O005 C9 C8 C16 5.4(10) . . . . ?
C4 C9 C8 C16 -175.3(6) . . . . ?
C17 C16 C8 C7 71.3(8) . . . . ?
C21 C16 C8 C7 -102.5(8) . . . . ?
C17 C16 C8 C9 -112.1(7) . . . . ?
C21 C16 C8 C9 74.0(8) . . . . ?
N00A C32 C013 C01X 38.2(9) . . . . ?
C00V C32 C013 C01X -141.3(7) . . . . ?
N00A C32 C013 C01Y 158.3(7) . . . . ?
C00V C32 C013 C01Y -21.2(9) . . . . ?
N00A C32 C013 C01L -83.4(8) . . . . ?
C00V C32 C013 C01L 97.1(8) . . . . ?
C32 C00V C31 C30 0.9(8) . . . . ?
C29 C30 C31 C00V 172.7(6) . . . . ?
N00A C30 C31 C00V -0.6(7) . . . . ?
C15 C14 C13 C12 -1.2(11) . . . . ?
C11 C12 C13 C14 2.1(11) . . . . ?
C33 C34 C35 C36 -1.6(8) . . . . ?
N009 C36 C35 C34 0.5(8) . . . . ?
C37 C36 C35 C34 176.2(6) . . . . ?
C4S O1S C1S C2S -32.1(9) . . . . ?
O1S C1S C2S C3S 28.6(11) . . . . ?
C1S C2S C3S C4S -14.9(13) . . . . ?
C1S O1S C4S C3S 23.0(11) . . . . ?
C2S C3S C4S O1S -5.1(13) . . . . ?
C8S O2S C5S C6S -21.9(12) . . . . ?
O2S C5S C6S C7S 10.6(13) . . . . ?
C5S C6S C7S C8S 4.4(14) . . . . ?
C5S O2S C8S C7S 25.5(13) . . . . ?
C6S C7S C8S O2S -18.6(14) . . . . ?
C47 N00B C45 C46 -178.0(6) . . . . ?
C43 N00B C45 C46 61.1(8) . . . . ?
C42 N00B C45 C46 -57.0(8) . . . . ?
C45 N00B C42 C41 -57.7(7) . . . . ?
C47 N00B C42 C41 59.9(7) . . . . ?
C43 N00B C42 C41 -179.5(5) . . . . ?
C45 N00B C47 C48 -176.6(6) . . . . ?
C43 N00B C47 C48 -55.2(8) . . . . ?
C42 N00B C47 C48 62.3(8) . . . . ?
C45 N00B C43 C44 59.6(7) . . . . ?
C47 N00B C43 C44 -58.2(7) . . . . ?
C42 N00B C43 C44 -179.0(5) . . . . ?

_refine_diff_density_max         0.667
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_tbudmxfe2ohthf2bph4
_database_code_depnum_ccdc_archive 'CCDC 1554785'
_audit_update_record             
;
2017-06-07 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[tBudmxFe2(OH)(thf)2][BPh4]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H121 B Fe2 N4 O7.50'
_chemical_formula_weight         1561.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.8507(10)
_cell_length_b                   21.1660(11)
_cell_length_c                   21.1905(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.0550(10)
_cell_angle_gamma                90
_cell_volume                     8422.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      4.313
_cell_measurement_theta_max      45.353

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             3344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.403
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6974
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CMOS area detector  
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85605
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.362
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_full        25.058
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14923
_reflns_number_gt                10365
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT 8.34C (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT 8.34C (Bruker-AXS, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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. All non-H atoms were
 located in difference-Fourier maps, and then refined anisotropically.
 
 The constraints of the atomic displacement parameters on each pair of 
 disorder fragments (EADP instruction of SHELXL-2014) have been applied 
 for the disorder refinement.
;
# start Validation Reply Form
_vrf_PLAT411_tbudmxfe2ohthf2bph4 
;
PROBLEM: Short Inter H...H Contact  H18    ..  H13A    ..       1.91 Ang.  
RESPONSE: The short contact is due to solvent disorder.
;
# end Validation Reply Form
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0731P)²+10.7938P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14923
_refine_ls_number_parameters     1004
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26495(2) 0.23129(2) 0.49302(2) 0.01508(12) Uani 1 1 d . . . . .
Fe02 Fe 0.23385(2) 0.39731(2) 0.51288(2) 0.01518(12) Uani 1 1 d . . . . .
O2 O 0.27998(11) 0.31568(10) 0.53097(10) 0.0164(5) Uani 1 1 d . . . . .
H2 H 0.3105 0.3138 0.5662 0.050(13) Uiso 1 1 d R . . . .
O3 O 0.32430(11) 0.14722(10) 0.49746(10) 0.0185(5) Uani 1 1 d . . . . .
O4 O 0.23360(13) 0.48837(11) 0.55544(11) 0.0231(5) Uani 1 1 d . . . . .
O1 O 0.05395(12) 0.30746(10) 0.34200(10) 0.0185(5) Uani 1 1 d . . . . .
N3 N 0.12587(14) 0.39520(12) 0.49889(12) 0.0166(6) Uani 1 1 d . . . . .
O5S O 0.37008(14) 0.31748(12) 0.64320(12) 0.0344(6) Uani 1 1 d . . . . .
N2 N 0.16930(14) 0.19345(12) 0.51291(12) 0.0165(6) Uani 1 1 d . . . . .
N1 N 0.24778(14) 0.22803(12) 0.39714(12) 0.0153(6) Uani 1 1 d . . . . .
N4 N 0.25286(14) 0.43073(12) 0.42579(12) 0.0148(6) Uani 1 1 d . . . . .
C30 C 0.09227(17) 0.40593(14) 0.43788(14) 0.0151(7) Uani 1 1 d . . . . .
C21 C 0.17943(17) 0.21370(14) 0.36907(15) 0.0163(7) Uani 1 1 d . . . . .
C31 C 0.01783(18) 0.40975(16) 0.44254(16) 0.0198(7) Uani 1 1 d . . . . .
H31 H -0.0177 0.4166 0.4085 0.024 Uiso 1 1 calc R U . . .
C16 C 0.11830(17) 0.20440(14) 0.40078(15) 0.0162(7) Uani 1 1 d . . . . .
C11 C 0.07707(17) 0.41417(15) 0.32294(15) 0.0158(7) Uani 1 1 d . . . . .
C17 C 0.11186(17) 0.19611(15) 0.46566(15) 0.0172(7) Uani 1 1 d . . . . .
C9 C 0.02046(17) 0.25108(15) 0.32603(15) 0.0154(7) Uani 1 1 d . . . . .
C25 C 0.12691(17) 0.41336(14) 0.38225(15) 0.0157(7) Uani 1 1 d . . . . .
C26 C 0.19972(17) 0.42320(14) 0.37584(14) 0.0145(7) Uani 1 1 d . . . . .
C8 C 0.05033(17) 0.19832(15) 0.35801(15) 0.0162(7) Uani 1 1 d . . . . .
C34 C 0.37027(18) 0.24425(16) 0.35797(15) 0.0193(7) Uani 1 1 d . . . . .
C4 C -0.03907(17) 0.24739(15) 0.28261(15) 0.0172(7) Uani 1 1 d . . . . .
C33 C 0.07355(17) 0.39254(15) 0.53837(15) 0.0170(7) Uani 1 1 d . . . . .
C10 C 0.03577(17) 0.36064(15) 0.30667(14) 0.0149(7) Uani 1 1 d . . . . .
C24 C 0.29106(17) 0.23041(15) 0.34921(15) 0.0166(7) Uani 1 1 d . . . . .
C65 C 0.67966(18) 0.05774(16) 0.67706(16) 0.0228(8) Uani 1 1 d . . . . .
C28 C 0.30047(18) 0.44909(16) 0.33291(16) 0.0209(8) Uani 1 1 d . . . . .
H28 H 0.3344 0.4588 0.3038 0.025 Uiso 1 1 calc R U . . .
C23 C 0.25232(18) 0.21707(16) 0.29068(15) 0.0196(7) Uani 1 1 d . . . . .
H23 H 0.2709 0.2150 0.2505 0.024 Uiso 1 1 calc R U . . .
C46 C 0.31303(17) 0.44732(15) 0.39986(15) 0.0178(7) Uani 1 1 d . . . . .
C20 C 0.14149(18) 0.17560(15) 0.56677(15) 0.0184(7) Uani 1 1 d . . . . .
C27 C 0.23037(18) 0.43417(15) 0.31814(15) 0.0189(7) Uani 1 1 d . . . . .
H27 H 0.2066 0.4316 0.2768 0.023 Uiso 1 1 calc R U . . .
C77 C 0.53432(19) 0.05760(17) 0.67939(15) 0.0236(8) Uani 1 1 d . . . . .
C1 C -0.07003(17) 0.30543(15) 0.24769(16) 0.0190(7) Uani 1 1 d . . . . .
C47 C 0.38162(17) 0.46765(16) 0.43746(16) 0.0196(7) Uani 1 1 d . . . . .
C18 C 0.04869(18) 0.18109(16) 0.49357(16) 0.0219(8) Uani 1 1 d . . . . .
H18 H 0.0020 0.1802 0.4728 0.026 Uiso 1 1 calc R U . . .
C22 C 0.18281(19) 0.20759(16) 0.30281(15) 0.0209(8) Uani 1 1 d . . . . .
H22 H 0.1441 0.1986 0.2724 0.025 Uiso 1 1 calc R U . . .
C12 C 0.06601(18) 0.46817(16) 0.28601(15) 0.0198(7) Uani 1 1 d . . . . .
H12 H 0.0944 0.5047 0.2951 0.024 Uiso 1 1 calc R U . . .
C82 C 0.5292(2) -0.00596(18) 0.66206(17) 0.0293(9) Uani 1 1 d . . . . .
H82 H 0.5711 -0.0273 0.6520 0.035 Uiso 1 1 calc R U . . .
C7 C 0.01703(18) 0.14036(16) 0.34758(16) 0.0213(8) Uani 1 1 d . . . . .
H7 H 0.0362 0.1038 0.3689 0.026 Uiso 1 1 calc R U . . .
C35 C 0.39062(19) 0.28526(17) 0.30276(16) 0.0253(8) Uani 1 1 d . . . . .
H35A H 0.3786 0.2629 0.2627 0.038 Uiso 1 1 calc R U . . .
H35B H 0.4419 0.2939 0.3078 0.038 Uiso 1 1 calc R U . . .
H35C H 0.3644 0.3252 0.3025 0.038 Uiso 1 1 calc R U . . .
C15 C -0.01983(17) 0.36096(15) 0.25863(15) 0.0180(7) Uani 1 1 d . . . . .
C40 C 0.14323(19) 0.17498(18) 0.68480(16) 0.0248(8) Uani 1 1 d . . . . .
H40A H 0.1279 0.2192 0.6821 0.037 Uiso 1 1 calc R U . . .
H40B H 0.1731 0.1682 0.7245 0.037 Uiso 1 1 calc R U . . .
H40C H 0.1013 0.1475 0.6838 0.037 Uiso 1 1 calc R U . . .
C66 C 0.73300(19) 0.07225(18) 0.63774(17) 0.0278(8) Uani 1 1 d . . . . .
H66 H 0.7270 0.1080 0.6107 0.033 Uiso 1 1 calc R U . . .
C50 C 0.39310(18) 0.43482(17) 0.50211(16) 0.0225(8) Uani 1 1 d . . . . .
H50A H 0.3566 0.4489 0.5292 0.034 Uiso 1 1 calc R U . . .
H50B H 0.4404 0.4456 0.5222 0.034 Uiso 1 1 calc R U . . .
H50C H 0.3897 0.3890 0.4963 0.034 Uiso 1 1 calc R U . . .
C42 C 0.08596(18) 0.38144(17) 0.60931(15) 0.0221(8) Uani 1 1 d . . . . .
C37 C 0.41294(19) 0.18202(17) 0.35828(17) 0.0248(8) Uani 1 1 d . . . . .
H37A H 0.4031 0.1568 0.3953 0.037 Uiso 1 1 calc R U . . .
H37B H 0.4640 0.1916 0.3602 0.037 Uiso 1 1 calc R U . . .
H37C H 0.3989 0.1582 0.3195 0.037 Uiso 1 1 calc R U . . .
C54 C 0.39264(18) 0.13014(17) 0.53128(16) 0.0226(8) Uani 1 1 d . . . . .
H54A H 0.3897 0.1321 0.5777 0.027 Uiso 1 1 calc R U . . .
H54B H 0.4306 0.1592 0.5199 0.027 Uiso 1 1 calc R U . . .
C5 C -0.07094(18) 0.18821(16) 0.27385(16) 0.0211(8) Uani 1 1 d . . . . .
H5 H -0.1121 0.1840 0.2449 0.025 Uiso 1 1 calc R U . . .
C36 C 0.39011(18) 0.27963(16) 0.42000(16) 0.0219(8) Uani 1 1 d . . . . .
H36A H 0.3597 0.3170 0.4220 0.033 Uiso 1 1 calc R U . . .
H36B H 0.4401 0.2927 0.4218 0.033 Uiso 1 1 calc R U . . .
H36C H 0.3832 0.2518 0.4559 0.033 Uiso 1 1 calc R U . . .
C32 C 0.00647(18) 0.40184(17) 0.50460(16) 0.0234(8) Uani 1 1 d . . . . .
H32 H -0.0383 0.4025 0.5219 0.028 Uiso 1 1 calc R U . . .
C48 C 0.44565(19) 0.45351(18) 0.39944(17) 0.0273(8) Uani 1 1 d . . . . .
H48A H 0.4460 0.4085 0.3886 0.041 Uiso 1 1 calc R U . . .
H48B H 0.4899 0.4643 0.4250 0.041 Uiso 1 1 calc R U . . .
H48C H 0.4419 0.4788 0.3605 0.041 Uiso 1 1 calc R U . . .
C38 C 0.18619(18) 0.15936(16) 0.62833(15) 0.0209(7) Uani 1 1 d . . . . .
C71 C 0.61932(18) 0.14039(17) 0.74770(16) 0.0233(8) Uani 1 1 d . . . . .
C70 C 0.6933(2) 0.00489(17) 0.71647(17) 0.0293(9) Uani 1 1 d . . . . .
H70 H 0.6594 -0.0062 0.7452 0.035 Uiso 1 1 calc R U . . .
O1S O -0.1861(2) 0.08930(19) 0.2147(2) 0.0768(11) Uani 1 1 d . . . . .
C51 C 0.29266(19) 0.09113(16) 0.46588(17) 0.0251(8) Uani 1 1 d . . . . .
H51A H 0.2982 0.0923 0.4199 0.030 Uiso 1 1 calc R U . . .
H51B H 0.2414 0.0880 0.4722 0.030 Uiso 1 1 calc R U . . .
C63 C 0.59470(19) 0.14578(19) 0.61687(17) 0.0291(9) Uani 1 1 d . . . . .
C13 C 0.01348(19) 0.46851(17) 0.23594(17) 0.0263(8) Uani 1 1 d . . . . .
H13 H 0.0071 0.5050 0.2099 0.032 Uiso 1 1 calc R U . . .
C45 C 0.16097(18) 0.35756(18) 0.62863(16) 0.0254(8) Uani 1 1 d . . . . .
H45A H 0.1701 0.3194 0.6044 0.038 Uiso 1 1 calc R U . . .
H45B H 0.1655 0.3476 0.6740 0.038 Uiso 1 1 calc R U . . .
H45C H 0.1956 0.3903 0.6200 0.038 Uiso 1 1 calc R U . . .
C53 C 0.40767(19) 0.06374(17) 0.51095(18) 0.0278(8) Uani 1 1 d . . . . .
H53A H 0.4351 0.0401 0.5452 0.033 Uiso 1 1 calc R U . . .
H53B H 0.4343 0.0635 0.4727 0.033 Uiso 1 1 calc R U . . .
C19 C 0.06720(19) 0.16807(17) 0.55620(16) 0.0248(8) Uani 1 1 d . . . . .
H19 H 0.0358 0.1562 0.5868 0.030 Uiso 1 1 calc R U . . .
C14 C -0.02941(19) 0.41669(16) 0.22357(16) 0.0230(8) Uani 1 1 d . . . . .
H14 H -0.0666 0.4188 0.1903 0.028 Uiso 1 1 calc R U . . .
C6 C -0.04406(19) 0.13538(16) 0.30628(16) 0.0241(8) Uani 1 1 d . . . . .
H6 H -0.0674 0.0958 0.3002 0.029 Uiso 1 1 calc R U . . .
C67 C 0.79448(19) 0.03630(19) 0.63662(18) 0.0316(9) Uani 1 1 d . . . . .
H67 H 0.8297 0.0481 0.6094 0.038 Uiso 1 1 calc R U . . .
C72 C 0.6691(2) 0.18948(18) 0.75447(19) 0.0315(9) Uani 1 1 d . . . . .
H72 H 0.6943 0.2001 0.7191 0.038 Uiso 1 1 calc R U . . .
C79 C 0.4057(2) 0.0538(2) 0.68800(17) 0.0337(9) Uani 1 1 d . . . . .
H79 H 0.3634 0.0752 0.6966 0.040 Uiso 1 1 calc R U . . .
C78 C 0.46952(19) 0.08630(18) 0.69137(16) 0.0270(8) Uani 1 1 d . . . . .
H78 H 0.4696 0.1298 0.7022 0.032 Uiso 1 1 calc R U . . .
C49 C 0.37747(19) 0.53942(16) 0.44877(18) 0.0277(8) Uani 1 1 d . . . . .
H49A H 0.3725 0.5614 0.4079 0.041 Uiso 1 1 calc R U . . .
H49B H 0.4210 0.5536 0.4733 0.041 Uiso 1 1 calc R U . . .
H49C H 0.3362 0.5489 0.4722 0.041 Uiso 1 1 calc R U . . .
C52 C 0.3335(2) 0.03625(17) 0.4970(2) 0.0332(9) Uani 1 1 d . . . . .
H52A H 0.3339 -0.0004 0.4680 0.040 Uiso 1 1 calc R U . . .
H52B H 0.3131 0.0231 0.5364 0.040 Uiso 1 1 calc R U . . .
C3 C -0.0846(2) 0.29165(17) 0.17625(17) 0.0298(9) Uani 1 1 d . . . . .
H3A H -0.0397 0.2816 0.1584 0.045 Uiso 1 1 calc R U . . .
H3B H -0.1062 0.3289 0.1548 0.045 Uiso 1 1 calc R U . . .
H3C H -0.1172 0.2557 0.1701 0.045 Uiso 1 1 calc R U . . .
C80 C 0.4030(2) -0.0094(2) 0.67219(18) 0.0373(10) Uani 1 1 d . . . . .
H80 H 0.3593 -0.0319 0.6704 0.045 Uiso 1 1 calc R U . . .
C43 C 0.0325(2) 0.33102(18) 0.62818(17) 0.0298(9) Uani 1 1 d . . . . .
H43A H -0.0162 0.3463 0.6177 0.045 Uiso 1 1 calc R U . . .
H43B H 0.0401 0.3230 0.6738 0.045 Uiso 1 1 calc R U . . .
H43C H 0.0396 0.2918 0.6050 0.045 Uiso 1 1 calc R U . . .
C69 C 0.7543(2) -0.03174(19) 0.71517(19) 0.0328(9) Uani 1 1 d . . . . .
H69 H 0.7611 -0.0674 0.7422 0.039 Uiso 1 1 calc R U . . .
C39 C 0.25645(18) 0.19470(17) 0.63569(16) 0.0231(8) Uani 1 1 d . . . . .
H39A H 0.2849 0.1835 0.6008 0.035 Uiso 1 1 calc R U . . .
H39B H 0.2826 0.1831 0.6761 0.035 Uiso 1 1 calc R U . . .
H39C H 0.2473 0.2403 0.6350 0.035 Uiso 1 1 calc R U . . .
C44 C 0.0728(2) 0.44323(19) 0.64410(17) 0.0352(10) Uani 1 1 d . . . . .
H44A H 0.1067 0.4753 0.6324 0.053 Uiso 1 1 calc R U . . .
H44B H 0.0791 0.4360 0.6899 0.053 Uiso 1 1 calc R U . . .
H44C H 0.0241 0.4579 0.6322 0.053 Uiso 1 1 calc R U . . .
C64 C 0.5916(2) 0.2108(2) 0.6150(2) 0.0390(10) Uani 1 1 d . . . . .
H64 H 0.5966 0.2337 0.6537 0.047 Uiso 1 1 calc R U . . .
C2 C -0.14079(19) 0.32211(18) 0.27471(19) 0.0309(9) Uani 1 1 d . . . . .
H2A H -0.1747 0.2874 0.2662 0.046 Uiso 1 1 calc R U . . .
H2B H -0.1602 0.3608 0.2546 0.046 Uiso 1 1 calc R U . . .
H2C H -0.1325 0.3287 0.3205 0.046 Uiso 1 1 calc R U . . .
C81 C 0.4651(2) -0.0395(2) 0.65895(19) 0.0377(10) Uani 1 1 d . . . . .
H81 H 0.4642 -0.0829 0.6477 0.045 Uiso 1 1 calc R U . . .
C41 C 0.2005(2) 0.08779(17) 0.62750(17) 0.0308(9) Uani 1 1 d . . . . .
H41A H 0.1552 0.0649 0.6254 0.046 Uiso 1 1 calc R U . . .
H41B H 0.2297 0.0757 0.6662 0.046 Uiso 1 1 calc R U . . .
H41C H 0.2258 0.0772 0.5904 0.046 Uiso 1 1 calc R U . . .
C76 C 0.5857(2) 0.1263(2) 0.80222(18) 0.0334(9) Uani 1 1 d . . . . .
H76 H 0.5518 0.0930 0.8006 0.040 Uiso 1 1 calc R U . . .
C68 C 0.8049(2) -0.0164(2) 0.67472(19) 0.0355(10) Uani 1 1 d . . . . .
H68 H 0.8464 -0.0417 0.6730 0.043 Uiso 1 1 calc R U . . .
C75 C 0.6000(2) 0.1594(2) 0.85892(19) 0.0450(12) Uani 1 1 d . . . . .
H75 H 0.5767 0.1480 0.8952 0.054 Uiso 1 1 calc R U . . .
C62 C 0.5841(2) 0.1153(2) 0.55774(18) 0.0369(10) Uani 1 1 d . . . . .
H62 H 0.5835 0.0704 0.5565 0.044 Uiso 1 1 calc R U . . .
C55 C 0.1852(2) 0.53568(17) 0.52469(18) 0.0308(9) Uani 1 1 d . . . . .
H55A H 0.1349 0.5240 0.5285 0.037 Uiso 1 1 calc R U . . .
H55B H 0.1928 0.5399 0.4793 0.037 Uiso 1 1 calc R U . . .
C58 C 0.2673(2) 0.51421(19) 0.61478(18) 0.0356(10) Uani 1 1 d . . . . .
H58A H 0.3181 0.5236 0.6106 0.043 Uiso 1 1 calc R U . . .
H58B H 0.2642 0.4836 0.6498 0.043 Uiso 1 1 calc R U . . .
C73 C 0.6836(2) 0.2233(2) 0.8097(2) 0.0392(10) Uani 1 1 d . . . . .
H73 H 0.7177 0.2564 0.8118 0.047 Uiso 1 1 calc R U . . .
C17S C 0.3750(2) 0.3775(2) 0.6749(2) 0.0411(11) Uani 1 1 d . . . . .
H17A H 0.3574 0.3741 0.7174 0.049 Uiso 1 1 calc R U . . .
H17B H 0.3461 0.4095 0.6501 0.049 Uiso 1 1 calc R U . . .
C57 C 0.2274(2) 0.57376(19) 0.6275(2) 0.0411(11) Uani 1 1 d . . . . .
H57A H 0.2587 0.6051 0.6508 0.049 Uiso 1 1 calc R U . . .
H57B H 0.1859 0.5650 0.6517 0.049 Uiso 1 1 calc R U . . .
C20S C 0.4400(2) 0.2930(2) 0.6368(2) 0.0376(10) Uani 1 1 d . . . . .
H20A H 0.4525 0.2968 0.5925 0.045 Uiso 1 1 calc R U . . .
H20B H 0.4434 0.2480 0.6496 0.045 Uiso 1 1 calc R U . . .
C74 C 0.6479(2) 0.2086(2) 0.8621(2) 0.0467(12) Uani 1 1 d . . . . .
H74 H 0.6564 0.2323 0.9001 0.056 Uiso 1 1 calc R U . . .
C61 C 0.5746(2) 0.1484(3) 0.5012(2) 0.0495(13) Uani 1 1 d . . . . .
H61 H 0.5693 0.1263 0.4621 0.059 Uiso 1 1 calc R U . . .
B1 B 0.6069(2) 0.10061(19) 0.68094(19) 0.0239(9) Uani 1 1 d . . . . .
C56 C 0.2040(2) 0.59635(19) 0.5600(2) 0.0406(10) Uani 1 1 d . . . . .
H56A H 0.1622 0.6247 0.5596 0.049 Uiso 1 1 calc R U . . .
H56B H 0.2431 0.6188 0.5413 0.049 Uiso 1 1 calc R U . . .
C18S C 0.4517(3) 0.3960(2) 0.6805(2) 0.0502(12) Uani 1 1 d . . . . .
H18A H 0.4632 0.4218 0.6439 0.060 Uiso 1 1 calc R U . . .
H18B H 0.4643 0.4199 0.7200 0.060 Uiso 1 1 calc R U . . .
C59 C 0.5812(2) 0.2441(2) 0.5579(2) 0.0521(13) Uani 1 1 d . . . . .
H59 H 0.5800 0.2889 0.5586 0.063 Uiso 1 1 calc R U . . .
C60 C 0.5728(2) 0.2134(3) 0.5019(2) 0.0546(14) Uani 1 1 d . . . . .
H60 H 0.5657 0.2365 0.4634 0.065 Uiso 1 1 calc R U . . .
C4S C -0.2132(3) 0.1099(2) 0.1513(3) 0.0586(14) Uani 1 1 d . . . . .
H4SA H -0.2313 0.0739 0.1248 0.070 Uiso 1 1 calc R U . . .
H4SB H -0.1763 0.1325 0.1297 0.070 Uiso 1 1 calc R U . . .
C19S C 0.4890(2) 0.3344(2) 0.6815(2) 0.0527(13) Uani 1 1 d . . . . .
H19A H 0.4942 0.3164 0.7248 0.063 Uiso 1 1 calc R U . . .
H19B H 0.5367 0.3387 0.6659 0.063 Uiso 1 1 calc R U . . .
C1S C -0.2383(3) 0.0946(3) 0.2578(3) 0.0660(15) Uani 1 1 d . . . . .
H1SA H -0.2223 0.1239 0.2925 0.079 Uiso 1 1 calc R U . . .
H1SB H -0.2476 0.0528 0.2764 0.079 Uiso 1 1 calc R U . . .
C3S C -0.2716(3) 0.1528(3) 0.1661(3) 0.0812(19) Uani 1 1 d . . . . .
H3SA H -0.3068 0.1579 0.1290 0.097 Uiso 1 1 calc R U . . .
H3SB H -0.2527 0.1949 0.1793 0.097 Uiso 1 1 calc R U . . .
C2S C -0.3054(3) 0.1196(3) 0.2212(3) 0.0823(19) Uani 1 1 d . . . . .
H2SA H -0.3311 0.1498 0.2467 0.099 Uiso 1 1 calc R U . . .
H2SB H -0.3379 0.0851 0.2059 0.099 Uiso 1 1 calc R U . . .
O2S O 0.1691(3) 0.7195(3) 0.4588(3) 0.0805(16) Uani 0.715(3) 1 d . . P A 1
C8S C 0.2296(5) 0.7567(5) 0.4629(5) 0.093(3) Uani 0.715(3) 1 d . . P A 1
H8SA H 0.2387 0.7715 0.4200 0.112 Uiso 0.715(3) 1 calc R U P A 1
H8SB H 0.2710 0.7311 0.4797 0.112 Uiso 0.715(3) 1 calc R U P A 1
C6S C 0.1600(5) 0.7866(5) 0.5495(5) 0.102(3) Uani 0.715(3) 1 d . . P A 1
H6SA H 0.1798 0.7581 0.5836 0.123 Uiso 0.715(3) 1 calc R U P A 1
H6SB H 0.1309 0.8200 0.5673 0.123 Uiso 0.715(3) 1 calc R U P A 1
C5S C 0.1189(4) 0.7507(4) 0.4945(3) 0.0583(18) Uani 0.715(3) 1 d . . P A 1
H5SA H 0.0866 0.7193 0.5114 0.070 Uiso 0.715(3) 1 calc R U P A 1
H5SB H 0.0899 0.7806 0.4671 0.070 Uiso 0.715(3) 1 calc R U P A 1
C7S C 0.2221(5) 0.8158(6) 0.5073(5) 0.105(4) Uani 0.715(3) 1 d . . P A 1
H7SA H 0.2058 0.8539 0.4833 0.126 Uiso 0.715(3) 1 calc R U P A 1
H7SB H 0.2669 0.8251 0.5337 0.126 Uiso 0.715(3) 1 calc R U P A 1
C10S C 1.0275(3) 0.0005(3) 0.4839(3) 0.060(3) Uani 0.5 1 d G . P B -1
H10A H 1.0579 0.0381 0.4796 0.072 Uiso 0.5 1 calc R U P B -1
H10B H 1.0483 -0.0352 0.4618 0.072 Uiso 0.5 1 calc R U P B -1
C11S C 0.9564(3) 0.0131(3) 0.4558(2) 0.102(3) Uani 0.5 1 d G . P B -1
H11A H 0.9473 -0.0102 0.4154 0.123 Uiso 0.5 1 calc R U P B -1
H11B H 0.9500 0.0588 0.4473 0.123 Uiso 0.5 1 calc R U P B -1
C12S C 0.9054(3) -0.0092(2) 0.5039(3) 0.063(3) Uani 0.5 1 d G . P B -1
H12A H 0.8936 -0.0546 0.4983 0.076 Uiso 0.5 1 calc R U P B -1
H12B H 0.8608 0.0158 0.5006 0.076 Uiso 0.5 1 calc R U P B -1
O3S O 0.9500(3) 0.0030(3) 0.5671(2) 0.067(2) Uani 0.5 1 d G . P B -1
C9S C 1.0250(3) -0.0147(3) 0.5501(3) 0.093(3) Uani 0.5 1 d G . P B -1
H9SA H 1.0615 0.0096 0.5764 0.112 Uiso 0.5 1 calc R U P B -1
H9SB H 1.0339 -0.0604 0.5574 0.112 Uiso 0.5 1 calc R U P B -1
O4S O 0.1599(4) 0.8017(3) 0.4920(4) 0.0805(16) Uani 0.285(3) 1 d G . P A 2
C13S C 0.1304(4) 0.8645(4) 0.4953(5) 0.0583(18) Uani 0.285(3) 1 d G . P A 2
H13A H 0.0784 0.8623 0.4986 0.070 Uiso 0.285(3) 1 calc R U P A 2
H13B H 0.1391 0.8890 0.4569 0.070 Uiso 0.285(3) 1 calc R U P A 2
C14S C 0.1679(5) 0.8955(3) 0.5545(5) 0.102(3) Uani 0.285(3) 1 d G . P A 2
H14A H 0.1434 0.8859 0.5928 0.123 Uiso 0.285(3) 1 calc R U P A 2
H14B H 0.1712 0.9419 0.5495 0.123 Uiso 0.285(3) 1 calc R U P A 2
C15S C 0.2419(4) 0.8643(3) 0.5574(5) 0.105(4) Uani 0.285(3) 1 d G . P A 2
H15A H 0.2729 0.8852 0.5283 0.126 Uiso 0.285(3) 1 calc R U P A 2
H15B H 0.2657 0.8650 0.6010 0.126 Uiso 0.285(3) 1 calc R U P A 2
C16S C 0.2227(4) 0.7968(3) 0.5359(4) 0.093(3) Uani 0.285(3) 1 d G . P A 2
H16A H 0.2623 0.7775 0.5150 0.112 Uiso 0.285(3) 1 calc R U P A 2
H16B H 0.2129 0.7703 0.5726 0.112 Uiso 0.285(3) 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
Fe1 O2 1.969(2) . ?
Fe1 N1 2.030(3) . ?
Fe1 N2 2.050(3) . ?
Fe1 O3 2.100(2) . ?
Fe02 O2 1.957(2) . ?
Fe02 N3 2.032(3) . ?
Fe02 N4 2.037(3) . ?
Fe02 O4 2.128(2) . ?
O2 H2 0.9022 . ?
O3 C54 1.463(4) . ?
O3 C51 1.464(4) . ?
O4 C58 1.464(4) . ?
O4 C55 1.468(4) . ?
O1 C10 1.378(4) . ?
O1 C9 1.378(4) . ?
N3 C33 1.350(4) . ?
N3 C30 1.407(4) . ?
O5S C20S 1.435(5) . ?
O5S C17S 1.436(5) . ?
N2 C20 1.351(4) . ?
N2 C17 1.410(4) . ?
N1 C24 1.359(4) . ?
N1 C21 1.404(4) . ?
N4 C46 1.350(4) . ?
N4 C26 1.401(4) . ?
C30 C25 1.406(4) . ?
C30 C31 1.418(5) . ?
C21 C16 1.398(5) . ?
C21 C22 1.417(5) . ?
C31 C32 1.361(5) . ?
C31 H31 0.9500 . ?
C16 C17 1.402(4) . ?
C16 C8 1.508(5) . ?
C11 C12 1.390(5) . ?
C11 C10 1.400(4) . ?
C11 C25 1.501(4) . ?
C17 C18 1.412(5) . ?
C9 C4 1.389(5) . ?
C9 C8 1.399(5) . ?
C25 C26 1.406(5) . ?
C26 C27 1.417(4) . ?
C8 C7 1.387(5) . ?
C34 C24 1.517(5) . ?
C34 C36 1.530(5) . ?
C34 C35 1.533(5) . ?
C34 C37 1.543(5) . ?
C4 C5 1.394(5) . ?
C4 C1 1.524(4) . ?
C33 C32 1.411(5) . ?
C33 C42 1.519(4) . ?
C10 C15 1.395(4) . ?
C24 C23 1.411(5) . ?
C65 C66 1.395(5) . ?
C65 C70 1.406(5) . ?
C65 B1 1.653(5) . ?
C28 C27 1.368(5) . ?
C28 C46 1.418(5) . ?
C28 H28 0.9500 . ?
C23 C22 1.372(5) . ?
C23 H23 0.9500 . ?
C46 C47 1.520(5) . ?
C20 C19 1.408(5) . ?
C20 C38 1.528(5) . ?
C27 H27 0.9500 . ?
C77 C82 1.396(5) . ?
C77 C78 1.407(5) . ?
C77 B1 1.641(6) . ?
C1 C15 1.514(5) . ?
C1 C2 1.538(5) . ?
C1 C3 1.542(5) . ?
C47 C50 1.534(5) . ?
C47 C48 1.538(5) . ?
C47 C49 1.541(5) . ?
C18 C19 1.370(5) . ?
C18 H18 0.9500 . ?
C22 H22 0.9500 . ?
C12 C13 1.386(5) . ?
C12 H12 0.9500 . ?
C82 C81 1.398(6) . ?
C82 H82 0.9500 . ?
C7 C6 1.388(5) . ?
C7 H7 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C15 C14 1.397(5) . ?
C40 C38 1.539(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C66 C67 1.388(5) . ?
C66 H66 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C42 C45 1.523(5) . ?
C42 C44 1.532(5) . ?
C42 C43 1.545(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C54 C53 1.504(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C5 C6 1.385(5) . ?
C5 H5 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C32 H32 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C38 C39 1.517(5) . ?
C38 C41 1.539(5) . ?
C71 C76 1.398(5) . ?
C71 C72 1.399(5) . ?
C71 B1 1.645(5) . ?
C70 C69 1.389(5) . ?
C70 H70 0.9500 . ?
O1S C1S 1.404(6) . ?
O1S C4S 1.461(6) . ?
C51 C52 1.512(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C63 C64 1.378(6) . ?
C63 C62 1.408(5) . ?
C63 B1 1.660(5) . ?
C13 C14 1.374(5) . ?
C13 H13 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C53 C52 1.520(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C19 H19 0.9500 . ?
C14 H14 0.9500 . ?
C6 H6 0.9500 . ?
C67 C68 1.381(6) . ?
C67 H67 0.9500 . ?
C72 C73 1.379(6) . ?
C72 H72 0.9500 . ?
C79 C80 1.380(6) . ?
C79 C78 1.382(5) . ?
C79 H79 0.9500 . ?
C78 H78 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C80 C81 1.382(6) . ?
C80 H80 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C69 C68 1.377(6) . ?
C69 H69 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C64 C59 1.399(6) . ?
C64 H64 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C81 H81 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C76 C75 1.396(5) . ?
C76 H76 0.9500 . ?
C68 H68 0.9500 . ?
C75 C74 1.374(6) . ?
C75 H75 0.9500 . ?
C62 C61 1.386(6) . ?
C62 H62 0.9500 . ?
C55 C56 1.512(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C58 C57 1.504(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C73 C74 1.383(6) . ?
C73 H73 0.9500 . ?
C17S C18S 1.491(6) . ?
C17S H17A 0.9900 . ?
C17S H17B 0.9900 . ?
C57 C56 1.536(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C20S C19S 1.537(6) . ?
C20S H20A 0.9900 . ?
C20S H20B 0.9900 . ?
C74 H74 0.9500 . ?
C61 C60 1.377(7) . ?
C61 H61 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C18S C19S 1.480(7) . ?
C18S H18A 0.9900 . ?
C18S H18B 0.9900 . ?
C59 C60 1.350(7) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C4S C3S 1.482(7) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C19S H19A 0.9900 . ?
C19S H19B 0.9900 . ?
C1S C2S 1.519(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C3S C2S 1.547(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
O2S C8S 1.382(10) . ?
O2S C5S 1.425(8) . ?
C8S C7S 1.578(14) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C6S C5S 1.541(12) . ?
C6S C7S 1.654(13) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C10S C11S 1.4431 . ?
C10S C9S 1.4434 . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C11S C12S 1.5353 . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C12S O3S 1.5388 . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
O3S C9S 1.5360 . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
O4S C16S 1.4433 . ?
O4S C13S 1.4437 . ?
C13S C14S 1.5343 . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C14S C15S 1.5388 . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
C15S C16S 1.5349 . ?
C15S H15A 0.9900 . ?
C15S H15B 0.9900 . ?
C16S H16A 0.9900 . ?
C16S H16B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 N1 116.36(10) . . ?
O2 Fe1 N2 111.59(10) . . ?
N1 Fe1 N2 97.29(10) . . ?
O2 Fe1 O3 133.90(9) . . ?
N1 Fe1 O3 93.06(9) . . ?
N2 Fe1 O3 97.73(10) . . ?
O2 Fe02 N3 115.56(10) . . ?
O2 Fe02 N4 111.93(10) . . ?
N3 Fe02 N4 97.43(10) . . ?
O2 Fe02 O4 137.23(9) . . ?
N3 Fe02 O4 92.42(10) . . ?
N4 Fe02 O4 94.39(10) . . ?
Fe02 O2 Fe1 132.48(12) . . ?
Fe02 O2 H2 116.1 . . ?
Fe1 O2 H2 110.9 . . ?
C54 O3 C51 109.2(2) . . ?
C54 O3 Fe1 132.39(19) . . ?
C51 O3 Fe1 118.21(19) . . ?
C58 O4 C55 109.4(3) . . ?
C58 O4 Fe02 133.3(2) . . ?
C55 O4 Fe02 117.0(2) . . ?
C10 O1 C9 119.2(2) . . ?
C33 N3 C30 106.4(3) . . ?
C33 N3 Fe02 133.5(2) . . ?
C30 N3 Fe02 119.6(2) . . ?
C20S O5S C17S 110.0(3) . . ?
C20 N2 C17 106.3(3) . . ?
C20 N2 Fe1 134.2(2) . . ?
C17 N2 Fe1 118.2(2) . . ?
C24 N1 C21 106.3(3) . . ?
C24 N1 Fe1 133.9(2) . . ?
C21 N1 Fe1 119.4(2) . . ?
C46 N4 C26 107.0(3) . . ?
C46 N4 Fe02 132.9(2) . . ?
C26 N4 Fe02 118.3(2) . . ?
C25 C30 N3 125.7(3) . . ?
C25 C30 C31 126.0(3) . . ?
N3 C30 C31 108.3(3) . . ?
C16 C21 N1 126.2(3) . . ?
C16 C21 C22 125.1(3) . . ?
N1 C21 C22 108.7(3) . . ?
C32 C31 C30 107.5(3) . . ?
C32 C31 H31 126.2 . . ?
C30 C31 H31 126.2 . . ?
C21 C16 C17 129.4(3) . . ?
C21 C16 C8 114.6(3) . . ?
C17 C16 C8 115.9(3) . . ?
C12 C11 C10 118.3(3) . . ?
C12 C11 C25 122.2(3) . . ?
C10 C11 C25 119.3(3) . . ?
C16 C17 N2 125.0(3) . . ?
C16 C17 C18 126.0(3) . . ?
N2 C17 C18 108.5(3) . . ?
O1 C9 C4 122.5(3) . . ?
O1 C9 C8 114.6(3) . . ?
C4 C9 C8 122.9(3) . . ?
C30 C25 C26 128.8(3) . . ?
C30 C25 C11 113.6(3) . . ?
C26 C25 C11 117.5(3) . . ?
N4 C26 C25 125.7(3) . . ?
N4 C26 C27 108.3(3) . . ?
C25 C26 C27 125.7(3) . . ?
C7 C8 C9 118.2(3) . . ?
C7 C8 C16 121.3(3) . . ?
C9 C8 C16 120.5(3) . . ?
C24 C34 C36 111.3(3) . . ?
C24 C34 C35 109.0(3) . . ?
C36 C34 C35 108.7(3) . . ?
C24 C34 C37 110.1(3) . . ?
C36 C34 C37 109.0(3) . . ?
C35 C34 C37 108.7(3) . . ?
C9 C4 C5 116.9(3) . . ?
C9 C4 C1 121.9(3) . . ?
C5 C4 C1 121.2(3) . . ?
N3 C33 C32 110.6(3) . . ?
N3 C33 C42 124.2(3) . . ?
C32 C33 C42 125.2(3) . . ?
O1 C10 C15 122.3(3) . . ?
O1 C10 C11 114.9(3) . . ?
C15 C10 C11 122.8(3) . . ?
N1 C24 C23 110.6(3) . . ?
N1 C24 C34 124.4(3) . . ?
C23 C24 C34 125.0(3) . . ?
C66 C65 C70 115.2(3) . . ?
C66 C65 B1 123.6(3) . . ?
C70 C65 B1 121.1(3) . . ?
C27 C28 C46 107.2(3) . . ?
C27 C28 H28 126.4 . . ?
C46 C28 H28 126.4 . . ?
C22 C23 C24 107.1(3) . . ?
C22 C23 H23 126.5 . . ?
C24 C23 H23 126.5 . . ?
N4 C46 C28 110.0(3) . . ?
N4 C46 C47 124.5(3) . . ?
C28 C46 C47 125.2(3) . . ?
N2 C20 C19 110.6(3) . . ?
N2 C20 C38 123.9(3) . . ?
C19 C20 C38 125.2(3) . . ?
C28 C27 C26 107.4(3) . . ?
C28 C27 H27 126.3 . . ?
C26 C27 H27 126.3 . . ?
C82 C77 C78 115.0(4) . . ?
C82 C77 B1 125.3(3) . . ?
C78 C77 B1 119.5(3) . . ?
C15 C1 C4 110.1(3) . . ?
C15 C1 C2 108.4(3) . . ?
C4 C1 C2 108.2(3) . . ?
C15 C1 C3 110.6(3) . . ?
C4 C1 C3 110.6(3) . . ?
C2 C1 C3 108.8(3) . . ?
C46 C47 C50 112.7(3) . . ?
C46 C47 C48 109.9(3) . . ?
C50 C47 C48 108.9(3) . . ?
C46 C47 C49 107.9(3) . . ?
C50 C47 C49 108.2(3) . . ?
C48 C47 C49 109.0(3) . . ?
C19 C18 C17 107.4(3) . . ?
C19 C18 H18 126.3 . . ?
C17 C18 H18 126.3 . . ?
C23 C22 C21 107.4(3) . . ?
C23 C22 H22 126.3 . . ?
C21 C22 H22 126.3 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C77 C82 C81 122.7(4) . . ?
C77 C82 H82 118.7 . . ?
C81 C82 H82 118.7 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C10 C15 C14 116.5(3) . . ?
C10 C15 C1 121.8(3) . . ?
C14 C15 C1 121.6(3) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C67 C66 C65 122.4(4) . . ?
C67 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C33 C42 C45 112.1(3) . . ?
C33 C42 C44 109.1(3) . . ?
C45 C42 C44 109.9(3) . . ?
C33 C42 C43 108.4(3) . . ?
C45 C42 C43 108.2(3) . . ?
C44 C42 C43 109.1(3) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C54 C53 105.7(3) . . ?
O3 C54 H54A 110.6 . . ?
C53 C54 H54A 110.6 . . ?
O3 C54 H54B 110.6 . . ?
C53 C54 H54B 110.6 . . ?
H54A C54 H54B 108.7 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C32 C33 107.3(3) . . ?
C31 C32 H32 126.4 . . ?
C33 C32 H32 126.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C39 C38 C20 112.8(3) . . ?
C39 C38 C40 109.2(3) . . ?
C20 C38 C40 109.1(3) . . ?
C39 C38 C41 109.5(3) . . ?
C20 C38 C41 107.2(3) . . ?
C40 C38 C41 109.0(3) . . ?
C76 C71 C72 115.0(3) . . ?
C76 C71 B1 124.1(3) . . ?
C72 C71 B1 120.8(3) . . ?
C69 C70 C65 122.7(4) . . ?
C69 C70 H70 118.6 . . ?
C65 C70 H70 118.6 . . ?
C1S O1S C4S 111.4(4) . . ?
O3 C51 C52 104.6(3) . . ?
O3 C51 H51A 110.8 . . ?
C52 C51 H51A 110.8 . . ?
O3 C51 H51B 110.8 . . ?
C52 C51 H51B 110.8 . . ?
H51A C51 H51B 108.9 . . ?
C64 C63 C62 115.5(4) . . ?
C64 C63 B1 127.0(4) . . ?
C62 C63 B1 117.6(3) . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C54 C53 C52 102.7(3) . . ?
C54 C53 H53A 111.2 . . ?
C52 C53 H53A 111.2 . . ?
C54 C53 H53B 111.2 . . ?
C52 C53 H53B 111.2 . . ?
H53A C53 H53B 109.1 . . ?
C18 C19 C20 107.2(3) . . ?
C18 C19 H19 126.4 . . ?
C20 C19 H19 126.4 . . ?
C13 C14 C15 121.7(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C68 C67 C66 120.6(4) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C73 C72 C71 123.6(4) . . ?
C73 C72 H72 118.2 . . ?
C71 C72 H72 118.2 . . ?
C80 C79 C78 120.6(4) . . ?
C80 C79 H79 119.7 . . ?
C78 C79 H79 119.7 . . ?
C79 C78 C77 122.8(4) . . ?
C79 C78 H78 118.6 . . ?
C77 C78 H78 118.6 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C52 C53 102.4(3) . . ?
C51 C52 H52A 111.3 . . ?
C53 C52 H52A 111.3 . . ?
C51 C52 H52B 111.3 . . ?
C53 C52 H52B 111.3 . . ?
H52A C52 H52B 109.2 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C79 C80 C81 118.8(4) . . ?
C79 C80 H80 120.6 . . ?
C81 C80 H80 120.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C68 C69 C70 120.1(4) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C63 C64 C59 122.0(4) . . ?
C63 C64 H64 119.0 . . ?
C59 C64 H64 119.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C80 C81 C82 120.1(4) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C75 C76 C71 122.4(4) . . ?
C75 C76 H76 118.8 . . ?
C71 C76 H76 118.8 . . ?
C69 C68 C67 118.9(4) . . ?
C69 C68 H68 120.6 . . ?
C67 C68 H68 120.6 . . ?
C74 C75 C76 119.9(4) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C61 C62 C63 122.3(4) . . ?
C61 C62 H62 118.8 . . ?
C63 C62 H62 118.8 . . ?
O4 C55 C56 104.5(3) . . ?
O4 C55 H55A 110.9 . . ?
C56 C55 H55A 110.9 . . ?
O4 C55 H55B 110.9 . . ?
C56 C55 H55B 110.9 . . ?
H55A C55 H55B 108.9 . . ?
O4 C58 C57 106.3(3) . . ?
O4 C58 H58A 110.5 . . ?
C57 C58 H58A 110.5 . . ?
O4 C58 H58B 110.5 . . ?
C57 C58 H58B 110.5 . . ?
H58A C58 H58B 108.7 . . ?
C72 C73 C74 119.4(4) . . ?
C72 C73 H73 120.3 . . ?
C74 C73 H73 120.3 . . ?
O5S C17S C18S 106.9(4) . . ?
O5S C17S H17A 110.3 . . ?
C18S C17S H17A 110.3 . . ?
O5S C17S H17B 110.3 . . ?
C18S C17S H17B 110.3 . . ?
H17A C17S H17B 108.6 . . ?
C58 C57 C56 101.6(3) . . ?
C58 C57 H57A 111.4 . . ?
C56 C57 H57A 111.4 . . ?
C58 C57 H57B 111.4 . . ?
C56 C57 H57B 111.4 . . ?
H57A C57 H57B 109.3 . . ?
O5S C20S C19S 104.0(3) . . ?
O5S C20S H20A 111.0 . . ?
C19S C20S H20A 111.0 . . ?
O5S C20S H20B 111.0 . . ?
C19S C20S H20B 111.0 . . ?
H20A C20S H20B 109.0 . . ?
C75 C74 C73 119.7(4) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C60 C61 C62 119.9(5) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C77 B1 C71 110.9(3) . . ?
C77 B1 C65 112.9(3) . . ?
C71 B1 C65 105.5(3) . . ?
C77 B1 C63 104.4(3) . . ?
C71 B1 C63 114.0(3) . . ?
C65 B1 C63 109.3(3) . . ?
C55 C56 C57 103.4(3) . . ?
C55 C56 H56A 111.1 . . ?
C57 C56 H56A 111.1 . . ?
C55 C56 H56B 111.1 . . ?
C57 C56 H56B 111.1 . . ?
H56A C56 H56B 109.0 . . ?
C19S C18S C17S 103.1(4) . . ?
C19S C18S H18A 111.1 . . ?
C17S C18S H18A 111.1 . . ?
C19S C18S H18B 111.1 . . ?
C17S C18S H18B 111.1 . . ?
H18A C18S H18B 109.1 . . ?
C60 C59 C64 121.0(5) . . ?
C60 C59 H59 119.5 . . ?
C64 C59 H59 119.5 . . ?
C59 C60 C61 119.2(4) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
O1S C4S C3S 101.2(5) . . ?
O1S C4S H4SA 111.5 . . ?
C3S C4S H4SA 111.5 . . ?
O1S C4S H4SB 111.5 . . ?
C3S C4S H4SB 111.5 . . ?
H4SA C4S H4SB 109.3 . . ?
C18S C19S C20S 103.6(4) . . ?
C18S C19S H19A 111.0 . . ?
C20S C19S H19A 111.0 . . ?
C18S C19S H19B 111.0 . . ?
C20S C19S H19B 111.0 . . ?
H19A C19S H19B 109.0 . . ?
O1S C1S C2S 107.2(5) . . ?
O1S C1S H1SA 110.3 . . ?
C2S C1S H1SA 110.3 . . ?
O1S C1S H1SB 110.3 . . ?
C2S C1S H1SB 110.3 . . ?
H1SA C1S H1SB 108.5 . . ?
C4S C3S C2S 104.1(5) . . ?
C4S C3S H3SA 110.9 . . ?
C2S C3S H3SA 110.9 . . ?
C4S C3S H3SB 110.9 . . ?
C2S C3S H3SB 110.9 . . ?
H3SA C3S H3SB 108.9 . . ?
C1S C2S C3S 99.4(5) . . ?
C1S C2S H2SA 111.9 . . ?
C3S C2S H2SA 111.9 . . ?
C1S C2S H2SB 111.9 . . ?
C3S C2S H2SB 111.9 . . ?
H2SA C2S H2SB 109.6 . . ?
C8S O2S C5S 106.6(7) . . ?
O2S C8S C7S 111.8(8) . . ?
O2S C8S H8SA 109.2 . . ?
C7S C8S H8SA 109.2 . . ?
O2S C8S H8SB 109.2 . . ?
C7S C8S H8SB 109.2 . . ?
H8SA C8S H8SB 107.9 . . ?
C5S C6S C7S 96.3(8) . . ?
C5S C6S H6SA 112.5 . . ?
C7S C6S H6SA 112.5 . . ?
C5S C6S H6SB 112.5 . . ?
C7S C6S H6SB 112.5 . . ?
H6SA C6S H6SB 110.0 . . ?
O2S C5S C6S 108.5(7) . . ?
O2S C5S H5SA 110.0 . . ?
C6S C5S H5SA 110.0 . . ?
O2S C5S H5SB 110.0 . . ?
C6S C5S H5SB 110.0 . . ?
H5SA C5S H5SB 108.4 . . ?
C8S C7S C6S 97.5(8) . . ?
C8S C7S H7SA 112.3 . . ?
C6S C7S H7SA 112.3 . . ?
C8S C7S H7SB 112.3 . . ?
C6S C7S H7SB 112.3 . . ?
H7SA C7S H7SB 109.9 . . ?
C11S C10S C9S 109.5 . . ?
C11S C10S H10A 109.8 . . ?
C9S C10S H10A 109.8 . . ?
C11S C10S H10B 109.8 . . ?
C9S C10S H10B 109.8 . . ?
H10A C10S H10B 108.2 . . ?
C10S C11S C12S 106.4 . . ?
C10S C11S H11A 110.4 . . ?
C12S C11S H11A 110.4 . . ?
C10S C11S H11B 110.4 . . ?
C12S C11S H11B 110.4 . . ?
H11A C11S H11B 108.6 . . ?
C11S C12S O3S 101.5 . . ?
C11S C12S H12A 111.5 . . ?
O3S C12S H12A 111.5 . . ?
C11S C12S H12B 111.5 . . ?
O3S C12S H12B 111.5 . . ?
H12A C12S H12B 109.3 . . ?
C9S O3S C12S 101.5 . . ?
C10S C9S O3S 106.4 . . ?
C10S C9S H9SA 110.5 . . ?
O3S C9S H9SA 110.5 . . ?
C10S C9S H9SB 110.5 . . ?
O3S C9S H9SB 110.5 . . ?
H9SA C9S H9SB 108.6 . . ?
C16S O4S C13S 109.4 . . ?
O4S C13S C14S 106.4 . . ?
O4S C13S H13A 110.4 . . ?
C14S C13S H13A 110.4 . . ?
O4S C13S H13B 110.4 . . ?
C14S C13S H13B 110.4 . . ?
H13A C13S H13B 108.6 . . ?
C13S C14S C15S 101.5 . . ?
C13S C14S H14A 111.5 . . ?
C15S C14S H14A 111.5 . . ?
C13S C14S H14B 111.5 . . ?
C15S C14S H14B 111.5 . . ?
H14A C14S H14B 109.3 . . ?
C16S C15S C14S 101.5 . . ?
C16S C15S H15A 111.5 . . ?
C14S C15S H15A 111.5 . . ?
C16S C15S H15B 111.5 . . ?
C14S C15S H15B 111.5 . . ?
H15A C15S H15B 109.3 . . ?
O4S C16S C15S 106.4 . . ?
O4S C16S H16A 110.4 . . ?
C15S C16S H16A 110.4 . . ?
O4S C16S H16B 110.4 . . ?
C15S C16S H16B 110.4 . . ?
H16A C16S H16B 108.6 . . ?

_refine_diff_density_max         0.815
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_tBudmxFe2OCl2
_database_code_depnum_ccdc_archive 'CCDC 1554787'
_audit_update_record             
;
2017-06-07 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        tBudmxFe2OCl2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H56 Cl2 Fe2 N4 O2'
_chemical_formula_weight         915.57

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   19.178(3)
_cell_length_b                   13.2068(14)
_cell_length_c                   20.033(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.60
_cell_angle_gamma                90
_cell_volume                     4454.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8763
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.815
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5956
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS microfocus tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CMOS area detector  
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24066
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_av_R_equivalents  0.1362
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.419
_diffrn_reflns_theta_max         25.105
_diffrn_reflns_theta_full        25.105
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3957
_reflns_number_gt                2475
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT 8.34C (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT 8.34C (Bruker-AXS, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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. All non-H atoms were 
 located in difference-Fourier maps, and then refined anisotropically.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1028P)²] 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_number_reflns         3957
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.1862
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.52055(4) 0.41994(5) 0.34567(4) 0.0198(3) Uani 1 1 d . . . . .
Cl02 Cl 0.55375(8) 0.27490(9) 0.40941(8) 0.0281(4) Uani 1 1 d . . . . .
O003 O 0.5000 0.7779(3) 0.2500 0.0189(12) Uani 1 2 d S T P . .
O004 O 0.5000 0.4049(3) 0.2500 0.0255(13) Uani 1 2 d S T P . .
N005 N 0.6001(2) 0.5306(3) 0.3956(3) 0.0204(11) Uani 1 1 d . . . . .
N006 N 0.4268(2) 0.4878(3) 0.3446(2) 0.0184(11) Uani 1 1 d . . . . .
C007 C 0.4860(3) 0.8296(4) 0.3016(3) 0.0193(12) Uani 1 1 d . . . . .
C008 C 0.4839(3) 0.9350(4) 0.3037(3) 0.0177(12) Uani 1 1 d . . . . .
C009 C 0.5693(3) 0.6297(4) 0.3831(3) 0.0188(12) Uani 1 1 d . . . . .
C00A C 0.3511(3) 0.4582(4) 0.3274(3) 0.0209(13) Uani 1 1 d . . . . .
C00B C 0.4238(3) 0.5940(3) 0.3369(3) 0.0197(13) Uani 1 1 d . . . . .
C00C C 0.6804(3) 0.5407(4) 0.4283(3) 0.0207(13) Uani 1 1 d . . . . .
C00D C 0.4687(3) 0.9779(4) 0.3588(3) 0.0262(14) Uani 1 1 d . . . . .
H00D H 0.4679 1.0495 0.3626 0.031 Uiso 1 1 calc R U . . .
C00E C 0.7025(3) 0.6430(4) 0.4365(3) 0.0201(13) Uani 1 1 d . . . . .
H00E H 0.7549 0.6691 0.4576 0.024 Uiso 1 1 calc R U . . .
C00F C 0.3456(3) 0.6257(4) 0.3124(3) 0.0242(13) Uani 1 1 d . . . . .
H00F H 0.3269 0.6935 0.3016 0.029 Uiso 1 1 calc R U . . .
C00G C 0.5000 1.0012(5) 0.2500 0.0186(17) Uani 1 2 d S T P . .
C00H C 0.7390(3) 0.4531(4) 0.4563(3) 0.0234(13) Uani 1 1 d . . . . .
C00I C 0.3445(3) 0.2716(4) 0.2923(3) 0.0249(13) Uani 1 1 d . . . . .
H00A H 0.3084 0.2834 0.2382 0.037 Uiso 1 1 calc R U . . .
H00B H 0.3349 0.2040 0.3065 0.037 Uiso 1 1 calc R U . . .
H00C H 0.3995 0.2763 0.3021 0.037 Uiso 1 1 calc R U . . .
C00J C 0.6326(3) 0.6988(4) 0.4078(3) 0.0233(13) Uani 1 1 d . . . . .
H00J H 0.6284 0.7705 0.4054 0.028 Uiso 1 1 calc R U . . .
C00K C 0.4752(3) 0.7690(4) 0.3529(3) 0.0198(13) Uani 1 1 d . . . . .
C00L C 0.3298(3) 0.3511(4) 0.3395(3) 0.0233(13) Uani 1 1 d . . . . .
C00M C 0.3008(3) 0.5429(4) 0.3066(3) 0.0232(13) Uani 1 1 d . . . . .
H00M H 0.2456 0.5424 0.2913 0.028 Uiso 1 1 calc R U . . .
C00N C 0.4899(3) 0.6571(4) 0.3558(3) 0.0185(12) Uani 1 1 d . . . . .
C00O C 0.4548(3) 0.9197(4) 0.4074(3) 0.0260(14) Uani 1 1 d . . . . .
H00O H 0.4426 0.9513 0.4432 0.031 Uiso 1 1 calc R U . . .
C00P C 0.4583(3) 0.8145(4) 0.4053(3) 0.0240(13) Uani 1 1 d . . . . .
H00P H 0.4492 0.7745 0.4397 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.7347(3) 0.3998(4) 0.5219(3) 0.0299(15) Uani 1 1 d . . . . .
H00G H 0.7456 0.4487 0.5625 0.045 Uiso 1 1 calc R U . . .
H00H H 0.7743 0.3454 0.5416 0.045 Uiso 1 1 calc R U . . .
H00I H 0.6815 0.3711 0.5037 0.045 Uiso 1 1 calc R U . . .
C00R C 0.3789(3) 0.3272(4) 0.4248(3) 0.0269(14) Uani 1 1 d . . . . .
H00K H 0.4356 0.3304 0.4400 0.040 Uiso 1 1 calc R U . . .
H00L H 0.3657 0.2591 0.4348 0.040 Uiso 1 1 calc R U . . .
H00N H 0.3667 0.3768 0.4541 0.040 Uiso 1 1 calc R U . . .
C00S C 0.5730(4) 1.0676(4) 0.2955(3) 0.0316(15) Uani 1 1 d . . . . .
H00Q H 0.5652 1.1078 0.3325 0.047 Uiso 1 1 calc R U . . .
H00R H 0.5807 1.1129 0.2609 0.047 Uiso 1 1 calc R U . . .
H00S H 0.6200 1.0245 0.3223 0.047 Uiso 1 1 calc R U . . .
C00T C 0.2414(3) 0.3474(4) 0.3176(3) 0.0299(14) Uani 1 1 d . . . . .
H00T H 0.2317 0.3915 0.3516 0.045 Uiso 1 1 calc R U . . .
H00U H 0.2266 0.2777 0.3222 0.045 Uiso 1 1 calc R U . . .
H00V H 0.2095 0.3705 0.2650 0.045 Uiso 1 1 calc R U . . .
C00U C 0.7218(3) 0.3816(4) 0.3910(3) 0.0313(15) Uani 1 1 d . . . . .
H00W H 0.6690 0.3517 0.3726 0.047 Uiso 1 1 calc R U . . .
H00X H 0.7618 0.3278 0.4085 0.047 Uiso 1 1 calc R U . . .
H00Y H 0.7235 0.4192 0.3496 0.047 Uiso 1 1 calc R U . . .
C00V C 0.8236(3) 0.4940(4) 0.4869(4) 0.0346(16) Uani 1 1 d . . . . .
H00Z H 0.8279 0.5302 0.4463 0.052 Uiso 1 1 calc R U . . .
H H 0.8613 0.4376 0.5048 0.052 Uiso 1 1 calc R U . . .
HA H 0.8356 0.5405 0.5292 0.052 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 O004 1.7734(10) . ?
Fe01 N006 2.000(4) . ?
Fe01 N005 2.000(4) . ?
Fe01 Cl02 2.2195(15) . ?
O003 C007 1.370(5) . ?
O003 C007 1.370(6) 2_655 ?
O004 Fe01 1.7734(10) 2_655 ?
N005 C00C 1.361(6) . ?
N005 C009 1.408(6) . ?
N006 C00A 1.377(6) . ?
N006 C00B 1.410(6) . ?
C007 C00K 1.393(7) . ?
C007 C008 1.394(7) . ?
C008 C00D 1.390(7) . ?
C008 C00G 1.527(6) . ?
C009 C00N 1.398(7) . ?
C009 C00J 1.406(7) . ?
C00A C00M 1.404(7) . ?
C00A C00L 1.524(7) . ?
C00B C00F 1.401(7) . ?
C00B C00N 1.409(7) . ?
C00C C00E 1.402(7) . ?
C00C C00H 1.520(7) . ?
C00D C00O 1.363(8) . ?
C00D H00D 0.9500 . ?
C00E C00J 1.391(7) . ?
C00E H00E 0.9500 . ?
C00F C00M 1.361(7) . ?
C00F H00F 0.9500 . ?
C00G C008 1.527(6) 2_655 ?
C00G C00S 1.529(6) . ?
C00G C00S 1.529(6) 2_655 ?
C00H C00U 1.516(8) . ?
C00H C00Q 1.528(8) . ?
C00H C00V 1.532(7) . ?
C00I C00L 1.526(7) . ?
C00I H00A 0.9800 . ?
C00I H00B 0.9800 . ?
C00I H00C 0.9800 . ?
C00J H00J 0.9500 . ?
C00K C00P 1.375(7) . ?
C00K C00N 1.500(7) . ?
C00L C00T 1.535(7) . ?
C00L C00R 1.539(8) . ?
C00M H00M 0.9500 . ?
C00O C00P 1.393(7) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q H00G 0.9800 . ?
C00Q H00H 0.9800 . ?
C00Q H00I 0.9800 . ?
C00R H00K 0.9800 . ?
C00R H00L 0.9800 . ?
C00R H00N 0.9800 . ?
C00S H00Q 0.9800 . ?
C00S H00R 0.9800 . ?
C00S H00S 0.9800 . ?
C00T H00T 0.9800 . ?
C00T H00U 0.9800 . ?
C00T H00V 0.9800 . ?
C00U H00W 0.9800 . ?
C00U H00X 0.9800 . ?
C00U H00Y 0.9800 . ?
C00V H00Z 0.9800 . ?
C00V H 0.9800 . ?
C00V HA 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
O004 Fe01 N006 107.78(14) . . ?
O004 Fe01 N005 110.10(17) . . ?
N006 Fe01 N005 98.35(16) . . ?
O004 Fe01 Cl02 112.27(15) . . ?
N006 Fe01 Cl02 113.66(12) . . ?
N005 Fe01 Cl02 113.74(13) . . ?
C007 O003 C007 120.2(6) . 2_655 ?
Fe01 O004 Fe01 167.1(3) . 2_655 ?
C00C N005 C009 106.0(4) . . ?
C00C N005 Fe01 136.8(3) . . ?
C009 N005 Fe01 115.8(3) . . ?
C00A N006 C00B 105.8(4) . . ?
C00A N006 Fe01 135.2(3) . . ?
C00B N006 Fe01 115.8(3) . . ?
O003 C007 C00K 114.9(5) . . ?
O003 C007 C008 122.6(5) . . ?
C00K C007 C008 122.5(5) . . ?
C00D C008 C007 116.7(5) . . ?
C00D C008 C00G 121.1(5) . . ?
C007 C008 C00G 122.2(5) . . ?
C00N C009 C00J 124.4(5) . . ?
C00N C009 N005 126.6(4) . . ?
C00J C009 N005 108.9(4) . . ?
N006 C00A C00M 110.0(4) . . ?
N006 C00A C00L 123.6(4) . . ?
C00M C00A C00L 126.0(5) . . ?
C00F C00B C00N 126.3(4) . . ?
C00F C00B N006 108.4(4) . . ?
C00N C00B N006 125.2(4) . . ?
N005 C00C C00E 111.1(4) . . ?
N005 C00C C00H 124.7(5) . . ?
C00E C00C C00H 124.2(5) . . ?
C00O C00D C008 121.7(5) . . ?
C00O C00D H00D 119.1 . . ?
C008 C00D H00D 119.1 . . ?
C00J C00E C00C 106.6(4) . . ?
C00J C00E H00E 126.7 . . ?
C00C C00E H00E 126.7 . . ?
C00M C00F C00B 108.5(5) . . ?
C00M C00F H00F 125.8 . . ?
C00B C00F H00F 125.8 . . ?
C008 C00G C008 110.2(6) . 2_655 ?
C008 C00G C00S 110.1(3) . . ?
C008 C00G C00S 108.2(3) 2_655 . ?
C008 C00G C00S 108.2(3) . 2_655 ?
C008 C00G C00S 110.1(3) 2_655 2_655 ?
C00S C00G C00S 110.1(6) . 2_655 ?
C00U C00H C00C 109.7(5) . . ?
C00U C00H C00Q 112.1(4) . . ?
C00C C00H C00Q 109.5(4) . . ?
C00U C00H C00V 108.5(4) . . ?
C00C C00H C00V 109.5(4) . . ?
C00Q C00H C00V 107.5(5) . . ?
C00L C00I H00A 109.5 . . ?
C00L C00I H00B 109.5 . . ?
H00A C00I H00B 109.5 . . ?
C00L C00I H00C 109.5 . . ?
H00A C00I H00C 109.5 . . ?
H00B C00I H00C 109.5 . . ?
C00E C00J C009 107.4(4) . . ?
C00E C00J H00J 126.3 . . ?
C009 C00J H00J 126.3 . . ?
C00P C00K C007 118.9(5) . . ?
C00P C00K C00N 120.6(5) . . ?
C007 C00K C00N 120.2(5) . . ?
C00A C00L C00I 113.4(4) . . ?
C00A C00L C00T 109.2(4) . . ?
C00I C00L C00T 107.8(4) . . ?
C00A C00L C00R 107.4(4) . . ?
C00I C00L C00R 110.5(4) . . ?
C00T C00L C00R 108.4(4) . . ?
C00F C00M C00A 107.3(5) . . ?
C00F C00M H00M 126.3 . . ?
C00A C00M H00M 126.3 . . ?
C009 C00N C00B 128.5(5) . . ?
C009 C00N C00K 114.8(4) . . ?
C00B C00N C00K 116.4(4) . . ?
C00D C00O C00P 120.7(5) . . ?
C00D C00O H00O 119.7 . . ?
C00P C00O H00O 119.7 . . ?
C00K C00P C00O 119.5(5) . . ?
C00K C00P H00P 120.2 . . ?
C00O C00P H00P 120.2 . . ?
C00H C00Q H00G 109.5 . . ?
C00H C00Q H00H 109.5 . . ?
H00G C00Q H00H 109.5 . . ?
C00H C00Q H00I 109.5 . . ?
H00G C00Q H00I 109.5 . . ?
H00H C00Q H00I 109.5 . . ?
C00L C00R H00K 109.5 . . ?
C00L C00R H00L 109.5 . . ?
H00K C00R H00L 109.5 . . ?
C00L C00R H00N 109.5 . . ?
H00K C00R H00N 109.5 . . ?
H00L C00R H00N 109.5 . . ?
C00G C00S H00Q 109.5 . . ?
C00G C00S H00R 109.5 . . ?
H00Q C00S H00R 109.5 . . ?
C00G C00S H00S 109.5 . . ?
H00Q C00S H00S 109.5 . . ?
H00R C00S H00S 109.5 . . ?
C00L C00T H00T 109.5 . . ?
C00L C00T H00U 109.5 . . ?
H00T C00T H00U 109.5 . . ?
C00L C00T H00V 109.5 . . ?
H00T C00T H00V 109.5 . . ?
H00U C00T H00V 109.5 . . ?
C00H C00U H00W 109.5 . . ?
C00H C00U H00X 109.5 . . ?
H00W C00U H00X 109.5 . . ?
C00H C00U H00Y 109.5 . . ?
H00W C00U H00Y 109.5 . . ?
H00X C00U H00Y 109.5 . . ?
C00H C00V H00Z 109.5 . . ?
C00H C00V H 109.5 . . ?
H00Z C00V H 109.5 . . ?
C00H C00V HA 109.5 . . ?
H00Z C00V HA 109.5 . . ?
H C00V HA 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N006 Fe01 O004 Fe01 64.08(12) . . . 2_655 ?
N005 Fe01 O004 Fe01 -42.17(13) . . . 2_655 ?
Cl02 Fe01 O004 Fe01 -169.99(5) . . . 2_655 ?
C007 O003 C007 C00K -177.9(5) 2_655 . . . ?
C007 O003 C007 C008 1.1(4) 2_655 . . . ?
O003 C007 C008 C00D 179.7(4) . . . . ?
C00K C007 C008 C00D -1.4(8) . . . . ?
O003 C007 C008 C00G -2.1(7) . . . . ?
C00K C007 C008 C00G 176.7(4) . . . . ?
C00C N005 C009 C00N -174.9(5) . . . . ?
Fe01 N005 C009 C00N 16.3(7) . . . . ?
C00C N005 C009 C00J 0.9(6) . . . . ?
Fe01 N005 C009 C00J -167.9(4) . . . . ?
C00B N006 C00A C00M 2.0(6) . . . . ?
Fe01 N006 C00A C00M -156.0(4) . . . . ?
C00B N006 C00A C00L -170.8(5) . . . . ?
Fe01 N006 C00A C00L 31.2(8) . . . . ?
C00A N006 C00B C00F -2.1(6) . . . . ?
Fe01 N006 C00B C00F 160.8(4) . . . . ?
C00A N006 C00B C00N 174.0(5) . . . . ?
Fe01 N006 C00B C00N -23.1(7) . . . . ?
C009 N005 C00C C00E -0.7(6) . . . . ?
Fe01 N005 C00C C00E 164.6(4) . . . . ?
C009 N005 C00C C00H 176.1(5) . . . . ?
Fe01 N005 C00C C00H -18.6(8) . . . . ?
C007 C008 C00D C00O -1.3(8) . . . . ?
C00G C008 C00D C00O -179.5(4) . . . . ?
N005 C00C C00E C00J 0.2(6) . . . . ?
C00H C00C C00E C00J -176.6(5) . . . . ?
C00N C00B C00F C00M -174.6(5) . . . . ?
N006 C00B C00F C00M 1.5(6) . . . . ?
C00D C008 C00G C008 179.1(5) . . . 2_655 ?
C007 C008 C00G C008 1.0(3) . . . 2_655 ?
C00D C008 C00G C00S 59.9(6) . . . . ?
C007 C008 C00G C00S -118.2(5) . . . . ?
C00D C008 C00G C00S -60.4(6) . . . 2_655 ?
C007 C008 C00G C00S 121.4(5) . . . 2_655 ?
N005 C00C C00H C00U 59.1(7) . . . . ?
C00E C00C C00H C00U -124.5(6) . . . . ?
N005 C00C C00H C00Q -64.4(7) . . . . ?
C00E C00C C00H C00Q 112.1(6) . . . . ?
N005 C00C C00H C00V 178.0(5) . . . . ?
C00E C00C C00H C00V -5.6(7) . . . . ?
C00C C00E C00J C009 0.3(6) . . . . ?
C00N C009 C00J C00E 175.1(5) . . . . ?
N005 C009 C00J C00E -0.8(6) . . . . ?
O003 C007 C00K C00P -178.0(4) . . . . ?
C008 C007 C00K C00P 3.1(8) . . . . ?
O003 C007 C00K C00N 8.0(7) . . . . ?
C008 C007 C00K C00N -170.9(5) . . . . ?
N006 C00A C00L C00I -62.4(7) . . . . ?
C00M C00A C00L C00I 125.9(6) . . . . ?
N006 C00A C00L C00T 177.3(5) . . . . ?
C00M C00A C00L C00T 5.6(8) . . . . ?
N006 C00A C00L C00R 60.0(6) . . . . ?
C00M C00A C00L C00R -111.7(6) . . . . ?
C00B C00F C00M C00A -0.2(6) . . . . ?
N006 C00A C00M C00F -1.2(6) . . . . ?
C00L C00A C00M C00F 171.4(5) . . . . ?
C00J C009 C00N C00B -173.1(5) . . . . ?
N005 C009 C00N C00B 2.1(9) . . . . ?
C00J C009 C00N C00K 1.1(8) . . . . ?
N005 C009 C00N C00K 176.3(5) . . . . ?
C00F C00B C00N C009 177.4(6) . . . . ?
N006 C00B C00N C009 2.0(9) . . . . ?
C00F C00B C00N C00K 3.3(8) . . . . ?
N006 C00B C00N C00K -172.1(5) . . . . ?
C00P C00K C00N C009 -105.7(6) . . . . ?
C007 C00K C00N C009 68.2(7) . . . . ?
C00P C00K C00N C00B 69.2(7) . . . . ?
C007 C00K C00N C00B -116.9(6) . . . . ?
C008 C00D C00O C00P 2.4(9) . . . . ?
C007 C00K C00P C00O -2.0(8) . . . . ?
C00N C00K C00P C00O 172.0(5) . . . . ?
C00D C00O C00P C00K -0.7(9) . . . . ?

_refine_diff_density_max         1.209
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.124

####################################################################### 
# 
# 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_tBudmxFe2OHMesthf
_database_code_depnum_ccdc_archive 'CCDC 1554784'
_audit_update_record             
;
2017-06-07 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        tBudmxFe2OHMesthf
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68.09 H91.24 Fe2 N4 O4.53'
_chemical_formula_weight         1149.93

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   17.416(3)
_cell_length_b                   15.512(2)
_cell_length_c                   24.559(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.397(3)
_cell_angle_gamma                90
_cell_volume                     6364.8(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    525
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.33

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             2464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.506
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS microfocus tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CMOS area detector  
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33872
_diffrn_reflns_av_unetI/netI     0.2249
_diffrn_reflns_av_R_equivalents  0.1905
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.280
_diffrn_reflns_theta_max         25.202
_diffrn_reflns_theta_full        25.202
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             11345
_reflns_number_gt                4989
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT 8.34C (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT 8.34C (Bruker-AXS, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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. All non-H atoms, including 
 the disorder fragments were located in difference-Fourier maps, and then 
 refined anisotropically. The restraints on bond lengths and constraints 
 of the atomic displacement parameters on each pair of disorder fragments 
 (SADI/SAME and EADP instructions of SHELXL2014) have been applied for 
 the disorder refinement.
;
# start Validation Reply Form
_vrf_RINTA01_tBudmxFe2OHMesthf   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The micron-size crystal diffracts only weakly with the in-house
X-ray source.
;
_vrf_PLAT020_tBudmxFe2OHMesthf   
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.191 Report
RESPONSE: The micron-size crystal diffracts only weakly with the in-house
X-ray source.
;
_vrf_PLAT420_tBudmxFe2OHMesthf   
;
PROBLEM: D-H Without Acceptor       O1D    --  H1D    ...     Please Check 
RESPONSE: The bridging hydroxide is not hydrogen bonded to an acceptor.
;
# end Validation Reply Form
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11345
_refine_ls_number_parameters     728
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.2133
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.1915
_refine_ls_wR_factor_gt          0.1477
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.27761(5) 0.14873(6) 0.43127(3) 0.0248(3) Uani 1 1 d . . . . .
Fe02 Fe 0.37042(6) 0.20570(6) 0.58380(4) 0.0306(3) Uani 1 1 d . . . . .
O1D O 0.3438(2) 0.1385(3) 0.51428(15) 0.0280(11) Uani 1 1 d . . . . .
H1D H 0.3455 0.0836 0.5363 0.11(3) Uiso 1 1 d R . . . .
O004 O 0.2137(3) 0.4641(3) 0.48495(16) 0.0321(11) Uani 1 1 d . . . . .
O007 O 0.4530(3) 0.1860(3) 0.66506(18) 0.0473(13) Uani 1 1 d . . . . .
N00A N 0.2720(3) 0.2267(4) 0.6109(2) 0.0340(14) Uani 1 1 d . . . . .
N005 N 0.3416(3) 0.2431(3) 0.40319(19) 0.0224(12) Uani 1 1 d . . . . .
N006 N 0.1769(3) 0.2236(3) 0.42633(18) 0.0220(12) Uani 1 1 d . . . . .
N008 N 0.4020(3) 0.3305(3) 0.57879(19) 0.0263(13) Uani 1 1 d . . . . .
C5 C 0.4151(4) 0.2448(4) 0.3936(2) 0.0254(16) Uani 1 1 d . . . . .
C10 C 0.1758(4) 0.3104(4) 0.4111(2) 0.0245(15) Uani 1 1 d . . . . .
C8 C 0.3160(4) 0.3299(4) 0.4009(2) 0.0242(11) Uani 1 1 d . . . . .
C6 C 0.4382(4) 0.3300(4) 0.3874(2) 0.0305(17) Uani 1 1 d . . . . .
H6 H 0.4874 0.3478 0.3814 0.037 Uiso 1 1 calc R U . . .
C00F C 0.2148(3) 0.0471(4) 0.3212(3) 0.0254(15) Uani 1 1 d . . . . .
C34 C 0.2349(4) 0.3060(5) 0.5988(2) 0.0332(18) Uani 1 1 d . . . . .
C00H C 0.2013(4) -0.0239(4) 0.2850(3) 0.0281(16) Uani 1 1 d . . . . .
H00H H 0.1752 -0.0157 0.2458 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0976(4) 0.3436(5) 0.4044(2) 0.0296(16) Uani 1 1 d . . . . .
H11 H 0.0802 0.4009 0.3942 0.036 Uiso 1 1 calc R U . . .
C41 C 0.4682(4) 0.3699(4) 0.5729(2) 0.0288(17) Uani 1 1 d . . . . .
C23 C 0.2041(4) 0.5046(4) 0.4336(3) 0.0260(16) Uani 1 1 d . . . . .
C12 C 0.0526(4) 0.2784(4) 0.4152(3) 0.0334(17) Uani 1 1 d . . . . .
H12 H -0.0025 0.2813 0.4136 0.040 Uiso 1 1 calc R U . . .
C19 C 0.2171(3) 0.4898(4) 0.3401(2) 0.0252(16) Uani 1 1 d . . . . .
H19 H 0.2298 0.4564 0.3114 0.030 Uiso 1 1 calc R U . . .
C13 C 0.1021(4) 0.2055(4) 0.4293(2) 0.0263(16) Uani 1 1 d . . . . .
C9 C 0.2397(4) 0.3577(4) 0.4031(2) 0.0210(14) Uani 1 1 d . . . . .
C33 C 0.2696(4) 0.3821(5) 0.5863(2) 0.0339(18) Uani 1 1 d . . . . .
C14 C 0.0743(4) 0.1182(4) 0.4433(3) 0.0304(17) Uani 1 1 d . . . . .
C00R C 0.2741(4) -0.0458(4) 0.3991(2) 0.0270(16) Uani 1 1 d . . . . .
C00S C 0.1863(4) 0.1350(4) 0.2969(2) 0.0294(17) Uani 1 1 d . . . . .
H00A H 0.1640 0.1305 0.2556 0.044 Uiso 1 1 calc R U . . .
H00B H 0.2315 0.1752 0.3057 0.044 Uiso 1 1 calc R U . . .
H00C H 0.1450 0.1561 0.3136 0.044 Uiso 1 1 calc R U . . .
C18 C 0.2219(3) 0.4533(4) 0.3923(3) 0.0247(15) Uani 1 1 d . . . . .
C7 C 0.3769(4) 0.3832(4) 0.3915(2) 0.0242(11) Uani 1 1 d . . . . .
H7 H 0.3757 0.4442 0.3885 0.029 Uiso 1 1 calc R U . . .
C28 C 0.2000(4) 0.5094(5) 0.5291(3) 0.0335(17) Uani 1 1 d . . . . .
C42 C 0.5439(4) 0.3245(4) 0.5722(3) 0.0313(17) Uani 1 1 d . . . . .
C2 C 0.4607(4) 0.1653(4) 0.3848(3) 0.0297(17) Uani 1 1 d . . . . .
C20 C 0.1938(4) 0.5755(4) 0.3294(3) 0.0326(17) Uani 1 1 d . . . . .
H20 H 0.1924 0.6012 0.2941 0.039 Uiso 1 1 calc R U . . .
C00Z C 0.2252(4) -0.1065(4) 0.3049(3) 0.0344(17) Uani 1 1 d . . . . .
C1 C 0.5489(4) 0.1888(5) 0.3919(3) 0.0429(19) Uani 1 1 d . . . . .
H1A H 0.5521 0.2295 0.3621 0.064 Uiso 1 1 calc R U . . .
H1B H 0.5791 0.1365 0.3889 0.064 Uiso 1 1 calc R U . . .
H1C H 0.5717 0.2154 0.4291 0.064 Uiso 1 1 calc R U . . .
C17 C 0.0084(4) 0.1307(4) 0.4730(3) 0.045(2) Uani 1 1 d . . . . .
H17A H 0.0295 0.1646 0.5077 0.068 Uiso 1 1 calc R U . . .
H17B H -0.0094 0.0743 0.4828 0.068 Uiso 1 1 calc R U . . .
H17C H -0.0370 0.1611 0.4475 0.068 Uiso 1 1 calc R U . . .
C44 C 0.5846(4) 0.3698(5) 0.5325(3) 0.049(2) Uani 1 1 d . . . . .
H44A H 0.5483 0.3705 0.4939 0.074 Uiso 1 1 calc R U . . .
H44B H 0.6337 0.3388 0.5327 0.074 Uiso 1 1 calc R U . . .
H44C H 0.5979 0.4291 0.5456 0.074 Uiso 1 1 calc R U . . .
C01D C 0.3155(4) -0.0639(4) 0.4621(2) 0.0325(17) Uani 1 1 d . . . . .
H01A H 0.3701 -0.0409 0.4721 0.049 Uiso 1 1 calc R U . . .
H01B H 0.3173 -0.1263 0.4688 0.049 Uiso 1 1 calc R U . . .
H01C H 0.2854 -0.0361 0.4855 0.049 Uiso 1 1 calc R U . . .
C21 C 0.1727(4) 0.6223(4) 0.3703(3) 0.0335(17) Uani 1 1 d . . . . .
H21 H 0.1546 0.6799 0.3619 0.040 Uiso 1 1 calc R U . . .
C37 C 0.2197(4) 0.1741(5) 0.6267(3) 0.045(2) Uani 1 1 d . . . . .
C01G C 0.2095(5) -0.1832(4) 0.2647(3) 0.048(2) Uani 1 1 d . . . . .
H01D H 0.1695 -0.1674 0.2292 0.072 Uiso 1 1 calc R U . . .
H01E H 0.1897 -0.2317 0.2823 0.072 Uiso 1 1 calc R U . . .
H01F H 0.2594 -0.1998 0.2564 0.072 Uiso 1 1 calc R U . . .
C24 C 0.1470(4) 0.6391(4) 0.4672(3) 0.0373(18) Uani 1 1 d . . . . .
C36 C 0.1477(5) 0.2198(6) 0.6225(3) 0.053(2) Uani 1 1 d . . . . .
H36 H 0.1011 0.1972 0.6303 0.063 Uiso 1 1 calc R U . . .
C27 C 0.1668(4) 0.5907(5) 0.5229(3) 0.0364(18) Uani 1 1 d . . . . .
C39 C 0.3818(4) 0.4751(4) 0.5740(2) 0.0336(13) Uani 1 1 d . . . . .
H39 H 0.3577 0.5301 0.5736 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4227(4) 0.1327(4) 0.3241(3) 0.0388(19) Uani 1 1 d . . . . .
H3A H 0.3669 0.1165 0.3197 0.058 Uiso 1 1 calc R U . . .
H3B H 0.4524 0.0824 0.3168 0.058 Uiso 1 1 calc R U . . .
H3C H 0.4246 0.1785 0.2970 0.058 Uiso 1 1 calc R U . . .
C49 C 0.1618(5) 0.0296(5) 0.6384(3) 0.064(3) Uani 1 1 d . . . . .
H49A H 0.1263 0.0551 0.6587 0.097 Uiso 1 1 calc R U . . .
H49B H 0.1756 -0.0294 0.6519 0.097 Uiso 1 1 calc R U . . .
H49C H 0.1345 0.0285 0.5976 0.097 Uiso 1 1 calc R U . . .
C48 C 0.2977(4) 0.0362(5) 0.6235(3) 0.053(2) Uani 1 1 d . . . . .
H48A H 0.2746 0.0313 0.5823 0.079 Uiso 1 1 calc R U . . .
H48B H 0.3082 -0.0215 0.6402 0.079 Uiso 1 1 calc R U . . .
H48C H 0.3480 0.0687 0.6316 0.079 Uiso 1 1 calc R U . . .
C46 C 0.2386(4) 0.0837(5) 0.6492(3) 0.048(2) Uani 1 1 d . . . . .
C25 C 0.0558(4) 0.6477(5) 0.4444(3) 0.053(2) Uani 1 1 d . . . . .
H25A H 0.0316 0.5901 0.4384 0.079 Uiso 1 1 calc R U . . .
H25B H 0.0423 0.6790 0.4083 0.079 Uiso 1 1 calc R U . . .
H25C H 0.0353 0.6793 0.4719 0.079 Uiso 1 1 calc R U . . .
C26 C 0.1861(5) 0.7289(5) 0.4767(3) 0.061(2) Uani 1 1 d . . . . .
H26A H 0.1681 0.7598 0.5057 0.092 Uiso 1 1 calc R U . . .
H26B H 0.1707 0.7615 0.4411 0.092 Uiso 1 1 calc R U . . .
H26C H 0.2445 0.7226 0.4894 0.092 Uiso 1 1 calc R U . . .
C31 C 0.2044(5) 0.5006(6) 0.6267(3) 0.060(2) Uani 1 1 d . . . . .
H31 H 0.2157 0.4703 0.6617 0.072 Uiso 1 1 calc R U . . .
C15 C 0.0393(4) 0.0675(5) 0.3883(3) 0.049(2) Uani 1 1 d . . . . .
H15A H -0.0064 0.0990 0.3640 0.073 Uiso 1 1 calc R U . . .
H15B H 0.0216 0.0107 0.3973 0.073 Uiso 1 1 calc R U . . .
H15C H 0.0804 0.0604 0.3683 0.073 Uiso 1 1 calc R U . . .
C01T C 0.4517(5) 0.2500(5) 0.7088(3) 0.056(2) Uani 1 1 d . . . . .
H01G H 0.3960 0.2634 0.7084 0.068 Uiso 1 1 calc R U . . .
H01H H 0.4783 0.3040 0.7025 0.068 Uiso 1 1 calc R U . . .
C47 C 0.2778(5) 0.0910(5) 0.7143(3) 0.060(2) Uani 1 1 d . . . . .
H47A H 0.3300 0.1194 0.7215 0.091 Uiso 1 1 calc R U . . .
H47B H 0.2851 0.0332 0.7311 0.091 Uiso 1 1 calc R U . . .
H47C H 0.2431 0.1249 0.7314 0.091 Uiso 1 1 calc R U . . .
C01V C 0.5119(5) 0.1197(5) 0.6888(4) 0.074(3) Uani 1 1 d . . . . .
H01I H 0.5477 0.1102 0.6645 0.088 Uiso 1 1 calc R U . . .
H01J H 0.4854 0.0646 0.6930 0.088 Uiso 1 1 calc R U . . .
C01W C 0.5593(5) 0.1557(6) 0.7476(3) 0.070(3) Uani 1 1 d . . . . .
H01K H 0.5794 0.1086 0.7752 0.083 Uiso 1 1 calc R U . . .
H01L H 0.6049 0.1917 0.7448 0.083 Uiso 1 1 calc R U . . .
C30 C 0.1693(6) 0.5816(6) 0.6221(3) 0.074(3) Uani 1 1 d . . . . .
H30 H 0.1568 0.6063 0.6539 0.089 Uiso 1 1 calc R U . . .
C29 C 0.1523(4) 0.6270(5) 0.5711(3) 0.056(2) Uani 1 1 d . . . . .
H29 H 0.1306 0.6834 0.5691 0.067 Uiso 1 1 calc R U . . .
C01Z C 0.4963(5) 0.2094(6) 0.7644(3) 0.073(3) Uani 1 1 d . . . . .
H01M H 0.4606 0.1727 0.7795 0.088 Uiso 1 1 calc R U . . .
H01N H 0.5214 0.2536 0.7929 0.088 Uiso 1 1 calc R U . . .
C009 C 0.2528(3) 0.0389(4) 0.3805(2) 0.0188(14) Uani 1 1 d . . . . .
C22 C 0.1767(4) 0.5888(4) 0.4233(3) 0.0318(17) Uani 1 1 d . . . . .
C011 C 0.2607(4) -0.1152(4) 0.3623(3) 0.0336(17) Uani 1 1 d . . . . .
H011 H 0.2765 -0.1711 0.3772 0.040 Uiso 1 1 calc R U . . .
C38 C 0.3469(4) 0.3968(4) 0.5791(3) 0.0336(13) Uani 1 1 d . . . . .
C32 C 0.2227(4) 0.4640(5) 0.5812(3) 0.0379(19) Uani 1 1 d . . . . .
C16 C 0.1432(4) 0.0669(4) 0.4829(3) 0.0362(18) Uani 1 1 d . . . . .
H16A H 0.1823 0.0518 0.4626 0.054 Uiso 1 1 calc R U . . .
H16B H 0.1220 0.0142 0.4952 0.054 Uiso 1 1 calc R U . . .
H16C H 0.1691 0.1021 0.5162 0.054 Uiso 1 1 calc R U . . .
C45 C 0.5287(4) 0.2307(4) 0.5533(3) 0.045(2) Uani 1 1 d . . . . .
H45A H 0.5098 0.1987 0.5814 0.067 Uiso 1 1 calc R U . . .
H45B H 0.5785 0.2049 0.5499 0.067 Uiso 1 1 calc R U . . .
H45C H 0.4880 0.2284 0.5165 0.067 Uiso 1 1 calc R U . . .
C4 C 0.4585(4) 0.0912(4) 0.4255(3) 0.0361(18) Uani 1 1 d . . . . .
H4A H 0.4828 0.1100 0.4647 0.054 Uiso 1 1 calc R U . . .
H4B H 0.4884 0.0419 0.4170 0.054 Uiso 1 1 calc R U . . .
H4C H 0.4028 0.0741 0.4209 0.054 Uiso 1 1 calc R U . . .
C40 C 0.4572(4) 0.4599(5) 0.5695(3) 0.0412(19) Uani 1 1 d . . . . .
H40 H 0.4947 0.5019 0.5649 0.049 Uiso 1 1 calc R U . . .
C43 C 0.6023(4) 0.3281(4) 0.6321(3) 0.0399(19) Uani 1 1 d . . . . .
H43A H 0.6118 0.3884 0.6441 0.060 Uiso 1 1 calc R U . . .
H43B H 0.6530 0.3011 0.6319 0.060 Uiso 1 1 calc R U . . .
H43C H 0.5792 0.2972 0.6586 0.060 Uiso 1 1 calc R U . . .
C35 C 0.1570(4) 0.3019(5) 0.6053(3) 0.045(2) Uani 1 1 d . . . . .
H35 H 0.1187 0.3471 0.5990 0.053 Uiso 1 1 calc R U . . .
C1C C 0.465(2) 0.5102(16) 0.7336(16) 0.108(4) Uani 0.323(5) 1 d D . P A 1
H1CA H 0.4644 0.4912 0.6954 0.162 Uiso 0.323(5) 1 calc R U P A 1
H1CB H 0.4131 0.4984 0.7399 0.162 Uiso 0.323(5) 1 calc R U P A 1
H1CC H 0.5070 0.4789 0.7617 0.162 Uiso 0.323(5) 1 calc R U P A 1
C2C C 0.4815(17) 0.6023(17) 0.7390(14) 0.112(4) Uani 0.323(5) 1 d D . P A 1
H2CA H 0.5035 0.6168 0.7072 0.134 Uiso 0.323(5) 1 calc R U P A 1
H2CB H 0.5267 0.6083 0.7739 0.134 Uiso 0.323(5) 1 calc R U P A 1
O1C O 0.4271(12) 0.6739(13) 0.7414(9) 0.091(2) Uani 0.323(5) 1 d D . P A 1
C4C C 0.4625(14) 0.7503(15) 0.7646(12) 0.086(3) Uani 0.323(5) 1 d D . P A 1
H4CA H 0.5071 0.7656 0.7488 0.103 Uiso 0.323(5) 1 calc R U P A 1
H4CB H 0.4834 0.7455 0.8063 0.103 Uiso 0.323(5) 1 calc R U P A 1
C5C C 0.3954(18) 0.8183(18) 0.7481(14) 0.101(4) Uani 0.323(5) 1 d D . P A 1
H5CA H 0.3551 0.8000 0.7135 0.151 Uiso 0.323(5) 1 calc R U P A 1
H5CB H 0.4181 0.8738 0.7414 0.151 Uiso 0.323(5) 1 calc R U P A 1
H5CC H 0.3703 0.8244 0.7790 0.151 Uiso 0.323(5) 1 calc R U P A 1
C5A C 0.4637(8) 0.9570(9) 0.7964(7) 0.101(4) Uani 0.677(5) 1 d D . P A 2
H5AA H 0.4480 1.0053 0.7698 0.151 Uiso 0.677(5) 1 calc R U P A 2
H5AB H 0.5221 0.9512 0.8078 0.151 Uiso 0.677(5) 1 calc R U P A 2
H5AC H 0.4454 0.9679 0.8300 0.151 Uiso 0.677(5) 1 calc R U P A 2
C4A C 0.4278(7) 0.8784(10) 0.7692(6) 0.086(3) Uani 0.677(5) 1 d D . P A 2
H4AA H 0.4481 0.8291 0.7948 0.103 Uiso 0.677(5) 1 calc R U P A 2
H4AB H 0.4439 0.8695 0.7340 0.103 Uiso 0.677(5) 1 calc R U P A 2
O1A O 0.3396(6) 0.8804(6) 0.7549(4) 0.091(2) Uani 0.677(5) 1 d D . P A 2
C2A C 0.3056(9) 0.8043(11) 0.7294(6) 0.112(4) Uani 0.677(5) 1 d D . P A 2
H2AA H 0.3300 0.7539 0.7526 0.134 Uiso 0.677(5) 1 calc R U P A 2
H2AB H 0.3135 0.7984 0.6912 0.134 Uiso 0.677(5) 1 calc R U P A 2
C1A C 0.2156(8) 0.8108(10) 0.7252(6) 0.108(4) Uani 0.677(5) 1 d D . P A 2
H1AA H 0.1841 0.7856 0.6892 0.162 Uiso 0.677(5) 1 calc R U P A 2
H1AB H 0.2008 0.8715 0.7268 0.162 Uiso 0.677(5) 1 calc R U P A 2
H1AC H 0.2048 0.7795 0.7569 0.162 Uiso 0.677(5) 1 calc R U P A 2
C1B C 0.4045(10) 0.4659(9) 0.7297(7) 0.108(4) Uani 0.677(5) 1 d D . P A 3
H1BA H 0.3734 0.4336 0.6965 0.162 Uiso 0.677(5) 1 calc R U P A 3
H1BB H 0.3800 0.4590 0.7608 0.162 Uiso 0.677(5) 1 calc R U P A 3
H1BC H 0.4595 0.4440 0.7416 0.162 Uiso 0.677(5) 1 calc R U P A 3
C2B C 0.4053(10) 0.5594(10) 0.7148(5) 0.112(4) Uani 0.677(5) 1 d D . P A 3
H2BA H 0.4378 0.5669 0.6879 0.134 Uiso 0.677(5) 1 calc R U P A 3
H2BB H 0.3500 0.5780 0.6953 0.134 Uiso 0.677(5) 1 calc R U P A 3
O1B O 0.4380(6) 0.6148(7) 0.7647(4) 0.091(2) Uani 0.677(5) 1 d D . P A 3
C4B C 0.5202(7) 0.6142(10) 0.7809(6) 0.086(3) Uani 0.677(5) 1 d D . P A 3
H4BA H 0.5408 0.6434 0.7520 0.103 Uiso 0.677(5) 1 calc R U P A 3
H4BB H 0.5404 0.5542 0.7852 0.103 Uiso 0.677(5) 1 calc R U P A 3
C5B C 0.5479(8) 0.6626(10) 0.8384(6) 0.101(4) Uani 0.677(5) 1 d D . P A 3
H5BA H 0.5349 0.7239 0.8323 0.151 Uiso 0.677(5) 1 calc R U P A 3
H5BB H 0.6059 0.6558 0.8544 0.151 Uiso 0.677(5) 1 calc R U P A 3
H5BC H 0.5205 0.6386 0.8647 0.151 Uiso 0.677(5) 1 calc R U P A 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 O1D 2.045(4) . ?
Fe01 N005 2.073(5) . ?
Fe01 N006 2.079(5) . ?
Fe01 C009 2.083(6) . ?
Fe02 O1D 1.942(4) . ?
Fe02 N008 2.026(5) . ?
Fe02 N00A 2.032(6) . ?
Fe02 O007 2.127(4) . ?
O1D H1D 1.0045 . ?
O004 C28 1.369(7) . ?
O004 C23 1.376(7) . ?
O007 C01V 1.453(8) . ?
O007 C01T 1.469(8) . ?
N00A C37 1.359(8) . ?
N00A C34 1.382(8) . ?
N005 C5 1.365(7) . ?
N005 C8 1.413(7) . ?
N006 C13 1.355(7) . ?
N006 C10 1.396(7) . ?
N008 C41 1.349(7) . ?
N008 C38 1.408(8) . ?
C5 C6 1.402(8) . ?
C5 C2 1.516(8) . ?
C10 C9 1.392(8) . ?
C10 C11 1.420(8) . ?
C8 C9 1.412(8) . ?
C8 C7 1.414(8) . ?
C6 C7 1.375(8) . ?
C6 H6 0.9500 . ?
C00F C00H 1.392(8) . ?
C00F C009 1.426(8) . ?
C00F C00S 1.515(8) . ?
C34 C33 1.397(9) . ?
C34 C35 1.412(9) . ?
C00H C00Z 1.393(8) . ?
C00H H00H 0.9500 . ?
C11 C12 1.351(8) . ?
C11 H11 0.9500 . ?
C41 C40 1.409(9) . ?
C41 C42 1.499(9) . ?
C23 C22 1.389(9) . ?
C23 C18 1.392(8) . ?
C12 C13 1.404(9) . ?
C12 H12 0.9500 . ?
C19 C18 1.382(8) . ?
C19 C20 1.392(8) . ?
C19 H19 0.9500 . ?
C13 C14 1.511(9) . ?
C9 C18 1.524(8) . ?
C33 C38 1.426(9) . ?
C33 C32 1.496(9) . ?
C14 C15 1.533(8) . ?
C14 C16 1.536(8) . ?
C14 C17 1.537(8) . ?
C00R C011 1.384(8) . ?
C00R C009 1.406(8) . ?
C00R C01D 1.535(8) . ?
C00S H00A 0.9800 . ?
C00S H00B 0.9800 . ?
C00S H00C 0.9800 . ?
C7 H7 0.9500 . ?
C28 C27 1.378(9) . ?
C28 C32 1.415(9) . ?
C42 C45 1.526(9) . ?
C42 C44 1.528(9) . ?
C42 C43 1.536(8) . ?
C2 C4 1.531(8) . ?
C2 C3 1.536(8) . ?
C2 C1 1.541(8) . ?
C20 C21 1.370(8) . ?
C20 H20 0.9500 . ?
C00Z C011 1.376(8) . ?
C00Z C01G 1.522(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C01D H01A 0.9800 . ?
C01D H01B 0.9800 . ?
C01D H01C 0.9800 . ?
C21 C22 1.387(9) . ?
C21 H21 0.9500 . ?
C37 C36 1.419(10) . ?
C37 C46 1.509(10) . ?
C01G H01D 0.9800 . ?
C01G H01E 0.9800 . ?
C01G H01F 0.9800 . ?
C24 C27 1.512(9) . ?
C24 C22 1.533(9) . ?
C24 C25 1.534(9) . ?
C24 C26 1.539(9) . ?
C36 C35 1.366(10) . ?
C36 H36 0.9500 . ?
C27 C29 1.398(9) . ?
C39 C40 1.368(9) . ?
C39 C38 1.381(9) . ?
C39 H39 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C49 C46 1.538(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 C46 1.538(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C46 C47 1.556(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C32 1.369(9) . ?
C31 C30 1.387(10) . ?
C31 H31 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C01T C01Z 1.504(10) . ?
C01T H01G 0.9900 . ?
C01T H01H 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C01V C01W 1.551(10) . ?
C01V H01I 0.9900 . ?
C01V H01J 0.9900 . ?
C01W C01Z 1.522(11) . ?
C01W H01K 0.9900 . ?
C01W H01L 0.9900 . ?
C30 C29 1.393(10) . ?
C30 H30 0.9500 . ?
C29 H29 0.9500 . ?
C01Z H01M 0.9900 . ?
C01Z H01N 0.9900 . ?
C011 H011 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C40 H40 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C35 H35 0.9500 . ?
C1C C2C 1.46(2) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C2C O1C 1.471(18) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
O1C C4C 1.382(17) . ?
C4C C5C 1.542(19) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C5A C4A 1.445(15) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C4A O1A 1.476(13) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
O1A C2A 1.388(14) . ?
C2A C1A 1.545(15) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B C2B 1.496(16) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B O1B 1.475(13) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
O1B C4B 1.374(13) . ?
C4B C5B 1.550(15) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 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
O1D Fe01 N005 100.47(17) . . ?
O1D Fe01 N006 109.32(17) . . ?
N005 Fe01 N006 96.3(2) . . ?
O1D Fe01 C009 119.8(2) . . ?
N005 Fe01 C009 114.7(2) . . ?
N006 Fe01 C009 113.2(2) . . ?
O1D Fe02 N008 117.47(18) . . ?
O1D Fe02 N00A 111.11(19) . . ?
N008 Fe02 N00A 97.8(2) . . ?
O1D Fe02 O007 132.67(18) . . ?
N008 Fe02 O007 94.09(18) . . ?
N00A Fe02 O007 97.21(19) . . ?
Fe02 O1D Fe01 139.6(2) . . ?
Fe02 O1D H1D 91.0 . . ?
Fe01 O1D H1D 121.7 . . ?
C28 O004 C23 119.3(5) . . ?
C01V O007 C01T 109.8(5) . . ?
C01V O007 Fe02 133.8(4) . . ?
C01T O007 Fe02 116.3(4) . . ?
C37 N00A C34 106.6(6) . . ?
C37 N00A Fe02 133.8(5) . . ?
C34 N00A Fe02 117.3(4) . . ?
C5 N005 C8 106.0(5) . . ?
C5 N005 Fe01 133.6(4) . . ?
C8 N005 Fe01 119.5(4) . . ?
C13 N006 C10 105.9(5) . . ?
C13 N006 Fe01 133.6(4) . . ?
C10 N006 Fe01 120.2(4) . . ?
C41 N008 C38 106.0(5) . . ?
C41 N008 Fe02 134.0(4) . . ?
C38 N008 Fe02 120.0(4) . . ?
N005 C5 C6 110.4(6) . . ?
N005 C5 C2 124.3(6) . . ?
C6 C5 C2 125.0(6) . . ?
C9 C10 N006 126.4(6) . . ?
C9 C10 C11 124.9(6) . . ?
N006 C10 C11 108.7(6) . . ?
C9 C8 N005 125.4(6) . . ?
C9 C8 C7 125.8(6) . . ?
N005 C8 C7 108.7(5) . . ?
C7 C6 C5 107.7(6) . . ?
C7 C6 H6 126.1 . . ?
C5 C6 H6 126.1 . . ?
C00H C00F C009 121.8(6) . . ?
C00H C00F C00S 118.9(5) . . ?
C009 C00F C00S 119.2(5) . . ?
N00A C34 C33 126.4(6) . . ?
N00A C34 C35 109.9(7) . . ?
C33 C34 C35 123.5(7) . . ?
C00F C00H C00Z 121.6(6) . . ?
C00F C00H H00H 119.2 . . ?
C00Z C00H H00H 119.2 . . ?
C12 C11 C10 107.3(6) . . ?
C12 C11 H11 126.4 . . ?
C10 C11 H11 126.4 . . ?
N008 C41 C40 110.4(6) . . ?
N008 C41 C42 124.7(6) . . ?
C40 C41 C42 124.8(6) . . ?
O004 C23 C22 122.8(6) . . ?
O004 C23 C18 114.4(6) . . ?
C22 C23 C18 122.8(6) . . ?
C11 C12 C13 107.5(6) . . ?
C11 C12 H12 126.2 . . ?
C13 C12 H12 126.2 . . ?
C18 C19 C20 120.3(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
N006 C13 C12 110.6(6) . . ?
N006 C13 C14 125.0(6) . . ?
C12 C13 C14 124.4(6) . . ?
C10 C9 C8 130.1(6) . . ?
C10 C9 C18 113.9(5) . . ?
C8 C9 C18 116.0(5) . . ?
C34 C33 C38 130.1(6) . . ?
C34 C33 C32 118.5(6) . . ?
C38 C33 C32 111.4(6) . . ?
C13 C14 C15 109.5(5) . . ?
C13 C14 C16 111.4(5) . . ?
C15 C14 C16 109.7(6) . . ?
C13 C14 C17 109.0(5) . . ?
C15 C14 C17 108.6(5) . . ?
C16 C14 C17 108.6(5) . . ?
C011 C00R C009 122.3(5) . . ?
C011 C00R C01D 117.4(5) . . ?
C009 C00R C01D 120.3(5) . . ?
C00F C00S H00A 109.5 . . ?
C00F C00S H00B 109.5 . . ?
H00A C00S H00B 109.5 . . ?
C00F C00S H00C 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00B C00S H00C 109.5 . . ?
C19 C18 C23 118.3(6) . . ?
C19 C18 C9 121.2(5) . . ?
C23 C18 C9 120.4(6) . . ?
C6 C7 C8 107.2(6) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 H7 126.4 . . ?
O004 C28 C27 122.9(6) . . ?
O004 C28 C32 113.2(6) . . ?
C27 C28 C32 123.9(6) . . ?
C41 C42 C45 111.9(5) . . ?
C41 C42 C44 111.0(6) . . ?
C45 C42 C44 108.5(6) . . ?
C41 C42 C43 108.5(5) . . ?
C45 C42 C43 109.7(5) . . ?
C44 C42 C43 107.0(5) . . ?
C5 C2 C4 114.0(5) . . ?
C5 C2 C3 107.9(5) . . ?
C4 C2 C3 107.7(5) . . ?
C5 C2 C1 109.7(5) . . ?
C4 C2 C1 108.2(5) . . ?
C3 C2 C1 109.3(5) . . ?
C21 C20 C19 119.5(6) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C011 C00Z C00H 117.0(6) . . ?
C011 C00Z C01G 122.3(6) . . ?
C00H C00Z C01G 120.7(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C00R C01D H01A 109.5 . . ?
C00R C01D H01B 109.5 . . ?
H01A C01D H01B 109.5 . . ?
C00R C01D H01C 109.5 . . ?
H01A C01D H01C 109.5 . . ?
H01B C01D H01C 109.5 . . ?
C20 C21 C22 122.4(6) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
N00A C37 C36 109.3(7) . . ?
N00A C37 C46 124.6(7) . . ?
C36 C37 C46 126.0(7) . . ?
C00Z C01G H01D 109.5 . . ?
C00Z C01G H01E 109.5 . . ?
H01D C01G H01E 109.5 . . ?
C00Z C01G H01F 109.5 . . ?
H01D C01G H01F 109.5 . . ?
H01E C01G H01F 109.5 . . ?
C27 C24 C22 110.3(5) . . ?
C27 C24 C25 108.7(6) . . ?
C22 C24 C25 107.9(5) . . ?
C27 C24 C26 109.5(6) . . ?
C22 C24 C26 110.2(6) . . ?
C25 C24 C26 110.2(6) . . ?
C35 C36 C37 107.9(7) . . ?
C35 C36 H36 126.0 . . ?
C37 C36 H36 126.0 . . ?
C28 C27 C29 116.4(7) . . ?
C28 C27 C24 122.5(6) . . ?
C29 C27 C24 121.1(7) . . ?
C40 C39 C38 108.3(6) . . ?
C40 C39 H39 125.9 . . ?
C38 C39 H39 125.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C37 C46 C49 110.7(6) . . ?
C37 C46 C48 113.4(6) . . ?
C49 C46 C48 108.5(7) . . ?
C37 C46 C47 107.2(6) . . ?
C49 C46 C47 109.0(6) . . ?
C48 C46 C47 107.8(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C31 C30 120.6(8) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O007 C01T C01Z 105.6(7) . . ?
O007 C01T H01G 110.6 . . ?
C01Z C01T H01G 110.6 . . ?
O007 C01T H01H 110.6 . . ?
C01Z C01T H01H 110.6 . . ?
H01G C01T H01H 108.7 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O007 C01V C01W 104.4(6) . . ?
O007 C01V H01I 110.9 . . ?
C01W C01V H01I 110.9 . . ?
O007 C01V H01J 110.9 . . ?
C01W C01V H01J 110.9 . . ?
H01I C01V H01J 108.9 . . ?
C01Z C01W C01V 102.4(6) . . ?
C01Z C01W H01K 111.3 . . ?
C01V C01W H01K 111.3 . . ?
C01Z C01W H01L 111.3 . . ?
C01V C01W H01L 111.3 . . ?
H01K C01W H01L 109.2 . . ?
C31 C30 C29 120.5(7) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C29 C27 121.0(7) . . ?
C30 C29 H29 119.5 . . ?
C27 C29 H29 119.5 . . ?
C01T C01Z C01W 102.2(7) . . ?
C01T C01Z H01M 111.3 . . ?
C01W C01Z H01M 111.3 . . ?
C01T C01Z H01N 111.3 . . ?
C01W C01Z H01N 111.3 . . ?
H01M C01Z H01N 109.2 . . ?
C00R C009 C00F 114.8(5) . . ?
C00R C009 Fe01 125.3(4) . . ?
C00F C009 Fe01 119.8(4) . . ?
C21 C22 C23 116.5(6) . . ?
C21 C22 C24 122.1(6) . . ?
C23 C22 C24 121.2(6) . . ?
C00Z C011 C00R 122.5(6) . . ?
C00Z C011 H011 118.8 . . ?
C00R C011 H011 118.8 . . ?
C39 C38 N008 108.9(6) . . ?
C39 C38 C33 127.5(7) . . ?
N008 C38 C33 123.6(6) . . ?
C31 C32 C28 117.4(7) . . ?
C31 C32 C33 122.0(6) . . ?
C28 C32 C33 120.4(6) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C39 C40 C41 106.5(6) . . ?
C39 C40 H40 126.8 . . ?
C41 C40 H40 126.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C35 C34 106.3(7) . . ?
C36 C35 H35 126.9 . . ?
C34 C35 H35 126.9 . . ?
C2C C1C H1CA 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
C2C C1C H1CC 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C1C C2C O1C 129(3) . . ?
C1C C2C H2CA 105.0 . . ?
O1C C2C H2CA 105.0 . . ?
C1C C2C H2CB 105.0 . . ?
O1C C2C H2CB 105.0 . . ?
H2CA C2C H2CB 105.8 . . ?
C4C O1C C2C 116.5(18) . . ?
O1C C4C C5C 105.2(19) . . ?
O1C C4C H4CA 110.7 . . ?
C5C C4C H4CA 110.7 . . ?
O1C C4C H4CB 110.7 . . ?
C5C C4C H4CB 110.7 . . ?
H4CA C4C H4CB 108.8 . . ?
C4C C5C H5CA 109.5 . . ?
C4C C5C H5CB 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
C4C C5C H5CC 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C5A C4A O1A 112.2(12) . . ?
C5A C4A H4AA 109.2 . . ?
O1A C4A H4AA 109.2 . . ?
C5A C4A H4AB 109.2 . . ?
O1A C4A H4AB 109.2 . . ?
H4AA C4A H4AB 107.9 . . ?
C2A O1A C4A 111.8(11) . . ?
O1A C2A C1A 105.7(12) . . ?
O1A C2A H2AA 110.6 . . ?
C1A C2A H2AA 110.6 . . ?
O1A C2A H2AB 110.6 . . ?
C1A C2A H2AB 110.6 . . ?
H2AA C2A H2AB 108.7 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
O1B C2B C1B 112.9(12) . . ?
O1B C2B H2BA 109.0 . . ?
C1B C2B H2BA 109.0 . . ?
O1B C2B H2BB 109.0 . . ?
C1B C2B H2BB 109.0 . . ?
H2BA C2B H2BB 107.8 . . ?
C4B O1B C2B 111.2(11) . . ?
O1B C4B C5B 106.9(10) . . ?
O1B C4B H4BA 110.3 . . ?
C5B C4B H4BA 110.3 . . ?
O1B C4B H4BB 110.3 . . ?
C5B C4B H4BB 110.3 . . ?
H4BA C4B H4BB 108.6 . . ?
C4B C5B H5BA 109.5 . . ?
C4B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C4B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N005 C5 C6 2.1(6) . . . . ?
Fe01 N005 C5 C6 -166.2(4) . . . . ?
C8 N005 C5 C2 -171.9(5) . . . . ?
Fe01 N005 C5 C2 19.8(8) . . . . ?
C13 N006 C10 C9 179.7(6) . . . . ?
Fe01 N006 C10 C9 -6.4(8) . . . . ?
C13 N006 C10 C11 -0.7(6) . . . . ?
Fe01 N006 C10 C11 173.2(4) . . . . ?
C5 N005 C8 C9 173.6(5) . . . . ?
Fe01 N005 C8 C9 -16.1(7) . . . . ?
C5 N005 C8 C7 -1.7(6) . . . . ?
Fe01 N005 C8 C7 168.6(3) . . . . ?
N005 C5 C6 C7 -1.8(7) . . . . ?
C2 C5 C6 C7 172.2(5) . . . . ?
C37 N00A C34 C33 173.2(6) . . . . ?
Fe02 N00A C34 C33 -21.6(8) . . . . ?
C37 N00A C34 C35 -2.0(7) . . . . ?
Fe02 N00A C34 C35 163.2(4) . . . . ?
C009 C00F C00H C00Z -0.7(10) . . . . ?
C00S C00F C00H C00Z -179.2(6) . . . . ?
C9 C10 C11 C12 179.5(6) . . . . ?
N006 C10 C11 C12 -0.1(7) . . . . ?
C38 N008 C41 C40 0.1(6) . . . . ?
Fe02 N008 C41 C40 177.6(4) . . . . ?
C38 N008 C41 C42 178.0(5) . . . . ?
Fe02 N008 C41 C42 -4.4(9) . . . . ?
C28 O004 C23 C22 -3.7(9) . . . . ?
C28 O004 C23 C18 178.2(5) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
C10 N006 C13 C12 1.2(6) . . . . ?
Fe01 N006 C13 C12 -171.5(4) . . . . ?
C10 N006 C13 C14 178.6(5) . . . . ?
Fe01 N006 C13 C14 5.9(9) . . . . ?
C11 C12 C13 N006 -1.3(7) . . . . ?
C11 C12 C13 C14 -178.7(5) . . . . ?
N006 C10 C9 C8 9.1(10) . . . . ?
C11 C10 C9 C8 -170.4(6) . . . . ?
N006 C10 C9 C18 -174.3(5) . . . . ?
C11 C10 C9 C18 6.1(8) . . . . ?
N005 C8 C9 C10 4.2(10) . . . . ?
C7 C8 C9 C10 178.7(6) . . . . ?
N005 C8 C9 C18 -172.3(5) . . . . ?
C7 C8 C9 C18 2.2(8) . . . . ?
N00A C34 C33 C38 4.7(11) . . . . ?
C35 C34 C33 C38 179.3(6) . . . . ?
N00A C34 C33 C32 -172.8(5) . . . . ?
C35 C34 C33 C32 1.8(9) . . . . ?
N006 C13 C14 C15 -91.2(7) . . . . ?
C12 C13 C14 C15 85.9(7) . . . . ?
N006 C13 C14 C16 30.4(8) . . . . ?
C12 C13 C14 C16 -152.6(6) . . . . ?
N006 C13 C14 C17 150.2(6) . . . . ?
C12 C13 C14 C17 -32.8(8) . . . . ?
C20 C19 C18 C23 -1.1(9) . . . . ?
C20 C19 C18 C9 174.3(5) . . . . ?
O004 C23 C18 C19 -177.4(5) . . . . ?
C22 C23 C18 C19 4.6(9) . . . . ?
O004 C23 C18 C9 7.2(8) . . . . ?
C22 C23 C18 C9 -170.9(6) . . . . ?
C10 C9 C18 C19 -112.2(6) . . . . ?
C8 C9 C18 C19 64.9(7) . . . . ?
C10 C9 C18 C23 63.1(7) . . . . ?
C8 C9 C18 C23 -119.8(6) . . . . ?
C5 C6 C7 C8 0.7(6) . . . . ?
C9 C8 C7 C6 -174.6(5) . . . . ?
N005 C8 C7 C6 0.6(6) . . . . ?
C23 O004 C28 C27 8.8(9) . . . . ?
C23 O004 C28 C32 -171.6(5) . . . . ?
N008 C41 C42 C45 24.8(8) . . . . ?
C40 C41 C42 C45 -157.6(6) . . . . ?
N008 C41 C42 C44 146.2(6) . . . . ?
C40 C41 C42 C44 -36.2(8) . . . . ?
N008 C41 C42 C43 -96.4(7) . . . . ?
C40 C41 C42 C43 81.2(8) . . . . ?
N005 C5 C2 C4 -42.7(8) . . . . ?
C6 C5 C2 C4 144.1(6) . . . . ?
N005 C5 C2 C3 76.8(7) . . . . ?
C6 C5 C2 C3 -96.4(7) . . . . ?
N005 C5 C2 C1 -164.3(5) . . . . ?
C6 C5 C2 C1 22.5(8) . . . . ?
C18 C19 C20 C21 -2.4(9) . . . . ?
C00F C00H C00Z C011 1.8(10) . . . . ?
C00F C00H C00Z C01G 179.8(6) . . . . ?
C19 C20 C21 C22 2.7(10) . . . . ?
C34 N00A C37 C36 2.1(7) . . . . ?
Fe02 N00A C37 C36 -159.5(5) . . . . ?
C34 N00A C37 C46 -173.6(6) . . . . ?
Fe02 N00A C37 C46 24.7(10) . . . . ?
N00A C37 C36 C35 -1.5(8) . . . . ?
C46 C37 C36 C35 174.2(6) . . . . ?
O004 C28 C27 C29 176.6(6) . . . . ?
C32 C28 C27 C29 -2.9(10) . . . . ?
O004 C28 C27 C24 -3.7(10) . . . . ?
C32 C28 C27 C24 176.8(6) . . . . ?
C22 C24 C27 C28 -5.6(9) . . . . ?
C25 C24 C27 C28 112.5(7) . . . . ?
C26 C24 C27 C28 -126.9(7) . . . . ?
C22 C24 C27 C29 174.2(6) . . . . ?
C25 C24 C27 C29 -67.8(9) . . . . ?
C26 C24 C27 C29 52.8(9) . . . . ?
N00A C37 C46 C49 -155.1(6) . . . . ?
C36 C37 C46 C49 29.8(10) . . . . ?
N00A C37 C46 C48 -32.8(9) . . . . ?
C36 C37 C46 C48 152.1(7) . . . . ?
N00A C37 C46 C47 86.1(8) . . . . ?
C36 C37 C46 C47 -89.0(8) . . . . ?
C01V O007 C01T C01Z -14.3(8) . . . . ?
Fe02 O007 C01T C01Z 164.3(5) . . . . ?
C01T O007 C01V C01W -10.6(8) . . . . ?
Fe02 O007 C01V C01W 171.2(5) . . . . ?
O007 C01V C01W C01Z 30.9(9) . . . . ?
C32 C31 C30 C29 -0.1(14) . . . . ?
C31 C30 C29 C27 2.9(14) . . . . ?
C28 C27 C29 C30 -1.4(11) . . . . ?
C24 C27 C29 C30 178.9(7) . . . . ?
O007 C01T C01Z C01W 33.4(8) . . . . ?
C01V C01W C01Z C01T -39.0(9) . . . . ?
C011 C00R C009 C00F 1.4(9) . . . . ?
C01D C00R C009 C00F -180.0(5) . . . . ?
C011 C00R C009 Fe01 -175.4(5) . . . . ?
C01D C00R C009 Fe01 3.2(9) . . . . ?
C00H C00F C009 C00R -0.9(9) . . . . ?
C00S C00F C009 C00R 177.6(5) . . . . ?
C00H C00F C009 Fe01 176.1(5) . . . . ?
C00S C00F C009 Fe01 -5.4(7) . . . . ?
C20 C21 C22 C23 0.6(10) . . . . ?
C20 C21 C22 C24 -175.2(6) . . . . ?
O004 C23 C22 C21 177.8(6) . . . . ?
C18 C23 C22 C21 -4.3(9) . . . . ?
O004 C23 C22 C24 -6.3(9) . . . . ?
C18 C23 C22 C24 171.6(6) . . . . ?
C27 C24 C22 C21 -174.1(6) . . . . ?
C25 C24 C22 C21 67.3(8) . . . . ?
C26 C24 C22 C21 -53.1(8) . . . . ?
C27 C24 C22 C23 10.3(9) . . . . ?
C25 C24 C22 C23 -108.3(7) . . . . ?
C26 C24 C22 C23 131.3(7) . . . . ?
C00H C00Z C011 C00R -1.3(10) . . . . ?
C01G C00Z C011 C00R -179.3(7) . . . . ?
C009 C00R C011 C00Z -0.3(10) . . . . ?
C01D C00R C011 C00Z -179.0(6) . . . . ?
C40 C39 C38 N008 1.0(7) . . . . ?
C40 C39 C38 C33 178.2(6) . . . . ?
C41 N008 C38 C39 -0.6(6) . . . . ?
Fe02 N008 C38 C39 -178.6(4) . . . . ?
C41 N008 C38 C33 -178.0(6) . . . . ?
Fe02 N008 C38 C33 4.0(8) . . . . ?
C34 C33 C38 C39 -171.0(6) . . . . ?
C32 C33 C38 C39 6.7(9) . . . . ?
C34 C33 C38 N008 5.9(10) . . . . ?
C32 C33 C38 N008 -176.4(5) . . . . ?
C30 C31 C32 C28 -3.9(12) . . . . ?
C30 C31 C32 C33 172.3(8) . . . . ?
O004 C28 C32 C31 -173.9(6) . . . . ?
C27 C28 C32 C31 5.6(11) . . . . ?
O004 C28 C32 C33 9.8(9) . . . . ?
C27 C28 C32 C33 -170.7(6) . . . . ?
C34 C33 C32 C31 66.6(9) . . . . ?
C38 C33 C32 C31 -111.4(8) . . . . ?
C34 C33 C32 C28 -117.3(7) . . . . ?
C38 C33 C32 C28 64.7(8) . . . . ?
C38 C39 C40 C41 -0.9(7) . . . . ?
N008 C41 C40 C39 0.5(7) . . . . ?
C42 C41 C40 C39 -177.4(6) . . . . ?
C37 C36 C35 C34 0.2(8) . . . . ?
N00A C34 C35 C36 1.2(8) . . . . ?
C33 C34 C35 C36 -174.2(6) . . . . ?
C1C C2C O1C C4C 160(3) . . . . ?
C2C O1C C4C C5C 166(2) . . . . ?
C5A C4A O1A C2A -179.4(13) . . . . ?
C4A O1A C2A C1A 172.0(11) . . . . ?
C1B C2B O1B C4B 80.8(17) . . . . ?
C2B O1B C4B C5B -171.6(12) . . . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.082

