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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_fl665_a
_database_code_depnum_ccdc_archive 'CCDC 1997271'
loop_
_audit_author_name
_audit_author_address
'Alexander Craze'
;Western Sydney University
Australia
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_audit_creation_date             2020-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C96 H66 Fe2 N12 O6 S6, 4(B F4), 0.5(C2 N), 3.5(C2 H3 N), 0.5(C O)'
_chemical_formula_sum            'C104.50 H76.50 B4 F16 Fe2 N16 O6.50 S6'
_chemical_formula_weight         2311.61
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   19.637(4)
_cell_length_b                   27.707(6)
_cell_length_c                   19.921(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10839(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7353
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4718
_exptl_crystal_preparation       
'To a stirring suspension of 0.35 mmol of L, an excess of Fe(II)BF4.6H2O (0.23 mmol) in 10 mL of acetonitrile was added dropwise at room temperature. The reaction mixture was then stirred and heated to reflux for 3 hours.,Magnetic properties'
_exptl_crystal_recrystallization_method 'Diethyl ether vapour diffusion.'
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            193699
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.246
_diffrn_reflns_theta_min         1.259
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'MX1 beamline Australian Synchrotron'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'silicon double crystal monochromated radiation'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.895
_reflns_number_gt                28205
_reflns_number_total             34115
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.286
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1598
_refine_ls_number_reflns         34115
_refine_ls_number_restraints     316
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1209P)²+4.3370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1904
_refine_special_details          
"'Due to low occupancy and effect on shift values, hydrogen atoms on C16 and C7AB have been ommitted from the model, although have been accounted for in the chemical formula."
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49(2)
 0.51(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O2C1-C18C
 1.415 with sigma of 0.01
 B03R-F00J = B03R-F02C = B03R-F02D = B03R-F02H = B03R-F0AA = B03R-F02E
 1.32 with sigma of 0.02
 F02E-F0AA
 2.28987 with sigma of 0.02
 F02{-F01I
 2.28987 with sigma of 0.02
 F02{-F03X
 2.28987 with sigma of 0.02
 F03X-F01I
 2.28987 with sigma of 0.02
 F03W-F01H
 2.28987 with sigma of 0.02
 F03W-F02Z
 2.28987 with sigma of 0.02
 F02Z-F01H
 2.28987 with sigma of 0.02
 F02H-F02D
 2.28987 with sigma of 0.02
 F02H-F02C
 2.28987 with sigma of 0.02
 F1AA-B03R
 1.40225 with sigma of 0.01
 F1AA-F0AA
 2.28987 with sigma of 0.01
 F1AA-F02E
 2.28987 with sigma of 0.01
 F1AA-F00J
 2.28987 with sigma of 0.01
 F0AA-F02E
 2.28987 with sigma of 0.01
 F0AA-F00J
 2.28987 with sigma of 0.01
 F02E-F00J
 2.28987 with sigma of 0.01
 F02C-F02D
 2.28987 with sigma of 0.01
 F02C-F02H
 2.28987 with sigma of 0.01
 F02C-F00J
 2.28987 with sigma of 0.01
 F02D-F02H
 2.28987 with sigma of 0.01
 F02D-F00J
 2.28987 with sigma of 0.01
 N0AA-C15
 1.12 with sigma of 0.02
 O1-C7AB
 1.45 with sigma of 0.02
 F01H-B03P \\sim F01I-B03P
 with sigma of 0.02
 F02Z-B03P \\sim F02{-B03P
 with sigma of 0.02
 B03P-F03W \\sim B03P-F03X
 with sigma of 0.02
4. Rigid body (RIGU) restrains
 N039, C02Y, C049
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C9, C10, C11, C21C, C22C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15C, C16C, C17C, C18C, C19C, C20C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9C2, C10C, C11C, C12C, C13C, C14C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1C, C2, C8C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1C1, C8C2, C9C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5C, C6C, C7C, C8C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5C2, C6C2, C7C2, C8C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28C, C29C, C12, C13, C14, C23C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28C, C29C, C24C, C25C, C26C, C27C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C02Y
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F02C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N048, C03T, C046
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N039
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N0AA, C15, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C7AB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1C)=1-FVAR(1)
 Sof(O1C1)=FVAR(1)
 Fixed Sof: O2C1(0.4) C6C2(0.4) H6C2(0.4) C5C2(0.4) H1AA(0.4) H1BB(0.6)
 H9C(0.4) H9CA(0.6) C8C2(0.4) C7C2(0.4) H7C2(0.4) C9C2(0.4) C10C(0.4) H10C(0.4)
 C11C(0.4) H11C(0.4) C12C(0.4) C13C(0.4) H13C(0.4) C14C(0.4) H14C(0.4) C12(0.4)
 H29D(0.6) H29C(0.4) H28C(0.4) H28D(0.6) C13(0.4) C23C(0.4) H23C(0.4) C14(0.4)
 H14(0.4) C16C(0.4) H16C(0.4) C17C(0.4) H17C(0.4) C18C(0.4) C19C(0.4) H19C(0.4)
 C20C(0.4) H20C(0.4) C15C(0.4) O2C(0.6) C2(0.6) C3(0.6) H3(0.6) C4(0.6) H4(0.6)
 C5(0.6) C6(0.6) H6(0.6) C7(0.6) H7(0.6) C5C(0.6) C6C(0.6) H6C(0.6) C7C(0.6)
 H7C(0.6) C8C(0.6) C22C(0.6) H22C(0.6) C8(0.6) C9(0.6) H9(0.6) C10(0.6)
 H10(0.6) C11(0.6) C21C(0.6) H21C(0.6) C24C(0.6) C25C(0.6) H25C(0.6) C26C(0.6)
 H26C(0.6) C27C(0.6) F01H(0.5) F02Z(0.5) F03W(0.5) F01I(0.5) F02{(0.5)
 F03X(0.5) F02D(0.5) F02C(0.75) F02H(0.5) F0AA(0.5) F1AA(0.25) F02E(0.5)
 N0AA(0.5) C15(0.5) C16(0.5) N039(0.75) C02Y(0.75) C049(0.75) H04A(0.75)
 H04B(0.75) H04C(0.75) O1(0.5) C7AB(0.5) N048(0.75) C03T(0.75) C046(0.75)
 H04D(0.75) H04E(0.75) H04F(0.75)
6.a Aromatic/amide H refined with riding coordinates:
 C1C(H1C), C1A(H1A), C1B(H1B), C2B(H2B), C2C(H2C), C2A(H2A), C4C(H4C),
 C4A(H4A), C4B(H4B), C6B(H6B), C6A(H6A), C7B(H7B), C7A(H7A), C9B(H9B), C9A(H9A),
  C10B(H10B), C10A(H10A), C12B(H12B), C12A(H12A), C13A(H13A), C13B(H13B),
 C15B(H15B), C15A(H15A), C16A(H16A), C16B(H16B), C18A(H18A), C18B(H18B),
 C19A(H19A), C19B(H19B), C21A(H21A), C21B(H21B), C22A(H22A), C22B(H22B),
 C24A(H24A), C24B(H24B), C25B(H25B), C25A(H25A), C27B(H27B), C27A(H27A),
 C28A(H28A), C28B(H28B), C29A(H29A), C29B(H29B), C30C(H30C), C31B(H31B),
 C31A(H31A), C32C(H32C), C32A(H32A), C32B(H32B), C33C(H33C), C6C2(H6C2),
 C1(H1AA), C1(H1BB), C9C(H9C), C9C(H9CA), C7C2(H7C2), C10C(H10C), C11C(H11C),
 C13C(H13C), C14C(H14C), C29C(H29D), C29C(H29C), C28C(H28C), C28C(H28D),
 C23C(H23C), C14(H14), C16C(H16C), C17C(H17C), C19C(H19C), C20C(H20C), C3(H3),
 C4(H4), C6(H6), C7(H7), C6C(H6C), C7C(H7C), C22C(H22C), C9(H9), C10(H10),
 C21C(H21C), C25C(H25C), C26C(H26C)
6.b Fitted hexagon refined as free rotating group:
 C6C2(C5C2,C1,C9C,C8C2,C7C2), C9C2(C10C,C11C,C12C,C13C,C14C), C12(C29C,C28C,
 C13,C23C,C14), C16C(C17C,C18C,C19C,C20C,C15C), C2(C3,C4,C5,C6,C7), C22C(C8,C9,
 C10,C11,C21C)
6.c Idealised Me refined as rotating group:
 C02X(H02A,H02B,H02C), C03L(H03A,H03B,H03C), C049(H04A,H04B,H04C), C046(H04D,
 H04E,H04F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.36109(3) -0.09241(2) 0.59447(3) 0.02704(15) Uani 1 1 d . . . . .
Fe02 Fe 0.35993(3) 0.59170(2) 0.40628(3) 0.02731(15) Uani 1 1 d . . . . .
S1B S 0.40879(9) 0.66839(6) 0.21293(8) 0.0505(4) Uani 1 1 d . . . . .
S1A S 0.20373(8) 0.71000(5) 0.42836(11) 0.0497(4) Uani 1 1 d . . . . .
S1C S 0.51789(7) 0.68907(5) 0.49694(11) 0.0511(4) Uani 1 1 d . . . . .
S2B S 0.20521(7) -0.21038(5) 0.56996(10) 0.0475(4) Uani 1 1 d . . . . .
S2A S 0.40895(9) -0.17021(6) 0.78683(9) 0.0511(4) Uani 1 1 d . . . . .
S2C S 0.51492(8) -0.19005(5) 0.49889(11) 0.0581(5) Uani 1 1 d . . . . .
O1B O 0.55544(19) 0.39639(14) 0.5278(3) 0.0480(11) Uani 1 1 d . . . . .
O1A O 0.2707(2) 0.36024(14) 0.2859(3) 0.0589(14) Uani 1 1 d . . . . .
O2A O 0.55720(18) 0.10211(13) 0.4744(3) 0.0464(11) Uani 1 1 d . . . . .
O2B O 0.2731(2) 0.13819(13) 0.7179(3) 0.0514(12) Uani 1 1 d . . . . .
N1C N 0.4261(2) 0.63436(13) 0.4519(2) 0.0293(8) Uani 1 1 d . . . . .
N1B N 0.3836(2) 0.61920(15) 0.3182(3) 0.0358(9) Uani 1 1 d . . . . .
N1A N 0.2860(2) 0.63939(15) 0.4175(2) 0.0327(9) Uani 1 1 d . . . . .
N2C N 0.34601(19) 0.56873(14) 0.5008(2) 0.0314(9) Uani 1 1 d . . . . .
N2A N 0.2810(2) 0.55187(15) 0.3712(2) 0.0325(9) Uani 1 1 d . . . . .
N2B N 0.4392(2) 0.54732(15) 0.3806(3) 0.0340(9) Uani 1 1 d . . . . .
N3B N 0.2818(2) -0.05368(15) 0.6308(2) 0.0329(9) Uani 1 1 d . . . . .
N3A N 0.4405(2) -0.04986(15) 0.6188(3) 0.0342(9) Uani 1 1 d . . . . .
N3C N 0.34562(19) -0.06829(14) 0.5016(2) 0.0309(9) Uani 1 1 d . . . . .
N4A N 0.3852(2) -0.12159(15) 0.6816(3) 0.0343(9) Uani 1 1 d . . . . .
N4B N 0.28805(19) -0.13997(13) 0.5816(2) 0.0288(8) Uani 1 1 d . . . . .
N4C N 0.4249(2) -0.13425(14) 0.5476(3) 0.0307(9) Uani 1 1 d . . . . .
C1C C 0.4714(3) 0.66549(19) 0.4335(4) 0.0418(13) Uani 1 1 d . . . . .
H1C H 0.4780 0.6744 0.3879 0.050 Uiso 1 1 calc R . . . .
C1A C 0.2839(3) 0.68501(18) 0.4376(3) 0.0391(12) Uani 1 1 d . . . . .
H1A H 0.3221 0.7020 0.4550 0.047 Uiso 1 1 calc R . . . .
C1B C 0.3624(3) 0.6576(2) 0.2852(3) 0.0386(12) Uani 1 1 d . . . . .
H1B H 0.3255 0.6772 0.2996 0.046 Uiso 1 1 calc R . . . .
C2B C 0.4589(4) 0.6190(3) 0.2303(4) 0.0548(16) Uani 1 1 d . . . . .
H2B H 0.4958 0.6082 0.2033 0.066 Uiso 1 1 calc R . . . .
C2C C 0.4719(3) 0.65642(19) 0.5538(4) 0.0416(12) Uani 1 1 d . . . . .
H2C H 0.4781 0.6571 0.6011 0.050 Uiso 1 1 calc R . . . .
C2A C 0.1719(3) 0.65672(19) 0.4002(4) 0.0407(12) Uani 1 1 d . . . . .
H2A H 0.1258 0.6510 0.3881 0.049 Uiso 1 1 calc R . . . .
C3A C 0.2227(3) 0.62358(18) 0.3976(3) 0.0347(11) Uani 1 1 d . . . . .
C3C C 0.4245(2) 0.62895(17) 0.5204(3) 0.0312(10) Uani 1 1 d . . . . .
C3B C 0.4388(3) 0.5984(2) 0.2864(4) 0.0468(14) Uani 1 1 d . . . . .
C4C C 0.3787(3) 0.59319(18) 0.5463(3) 0.0358(11) Uani 1 1 d . . . . .
H4C H 0.3727 0.5878 0.5930 0.043 Uiso 1 1 calc R . . . .
C4A C 0.2226(2) 0.57400(17) 0.3742(3) 0.0333(10) Uani 1 1 d . . . . .
H4A H 0.1815 0.5583 0.3616 0.040 Uiso 1 1 calc R . . . .
C4B C 0.4669(3) 0.5584(2) 0.3253(4) 0.0438(13) Uani 1 1 d . . . . .
H4B H 0.5053 0.5410 0.3094 0.053 Uiso 1 1 calc R . . . .
C5B C 0.4691(2) 0.50899(19) 0.4174(3) 0.0363(11) Uani 1 1 d . . . . .
C5A C 0.2783(3) 0.50282(18) 0.3503(3) 0.0391(12) Uani 1 1 d . . . . .
C6B C 0.4719(3) 0.4639(2) 0.3890(4) 0.0528(17) Uani 1 1 d . . . . .
H6B H 0.4557 0.4586 0.3446 0.063 Uiso 1 1 calc R . . . .
C6A C 0.2262(3) 0.47287(19) 0.3731(4) 0.0493(16) Uani 1 1 d . . . . .
H6A H 0.1932 0.4847 0.4038 0.059 Uiso 1 1 calc R . . . .
C7B C 0.4999(3) 0.4248(2) 0.4275(4) 0.0520(17) Uani 1 1 d . . . . .
H7B H 0.5004 0.3928 0.4102 0.062 Uiso 1 1 calc R . . . .
C7A C 0.2233(3) 0.4248(2) 0.3501(5) 0.060(2) Uani 1 1 d . . . . .
H7A H 0.1866 0.4045 0.3630 0.072 Uiso 1 1 calc R . . . .
C8A C 0.2734(3) 0.4076(2) 0.3092(4) 0.0485(16) Uani 1 1 d . . . . .
C8B C 0.5256(3) 0.43463(19) 0.4893(4) 0.0438(14) Uani 1 1 d . . . . .
C9B C 0.5254(2) 0.47991(18) 0.5189(3) 0.0362(11) Uani 1 1 d . . . . .
H9B H 0.5437 0.4850 0.5625 0.043 Uiso 1 1 calc R . . . .
C9A C 0.3236(3) 0.43754(18) 0.2854(4) 0.0457(14) Uani 1 1 d . . . . .
H9A H 0.3566 0.4250 0.2552 0.055 Uiso 1 1 calc R . . . .
C10B C 0.4975(3) 0.51756(17) 0.4821(3) 0.0356(11) Uani 1 1 d . . . . .
H10B H 0.4973 0.5493 0.5003 0.043 Uiso 1 1 calc R . . . .
C10A C 0.3274(3) 0.4855(2) 0.3043(3) 0.0426(13) Uani 1 1 d . . . . .
H10A H 0.3618 0.5061 0.2869 0.051 Uiso 1 1 calc R . . . .
C11B C 0.5109(2) 0.36042(17) 0.5484(3) 0.0360(11) Uani 1 1 d . . . . .
C11A C 0.3121(3) 0.32628(19) 0.3172(4) 0.0420(13) Uani 1 1 d . . . . .
C12B C 0.5378(2) 0.31332(16) 0.5519(3) 0.0364(11) Uani 1 1 d . . . . .
H12B H 0.5831 0.3069 0.5376 0.044 Uiso 1 1 calc R . . . .
C12A C 0.3067(3) 0.27957(19) 0.2944(3) 0.0409(12) Uani 1 1 d . . . . .
H12A H 0.2771 0.2725 0.2579 0.049 Uiso 1 1 calc R . . . .
C13A C 0.3435(3) 0.24312(18) 0.3235(3) 0.0364(10) Uani 1 1 d . . . . .
H13A H 0.3386 0.2111 0.3070 0.044 Uiso 1 1 calc R . . . .
C13B C 0.4975(2) 0.27708(17) 0.5761(3) 0.0354(11) Uani 1 1 d . . . . .
H13B H 0.5158 0.2454 0.5792 0.042 Uiso 1 1 calc R . . . .
C14A C 0.3882(3) 0.25187(15) 0.3774(3) 0.0348(11) Uani 1 1 d . . . . .
C14B C 0.4296(2) 0.28495(17) 0.5966(3) 0.0338(10) Uani 1 1 d . . . . .
C15B C 0.4050(3) 0.33241(18) 0.5909(4) 0.0434(13) Uani 1 1 d . . . . .
H15B H 0.3594 0.3392 0.6039 0.052 Uiso 1 1 calc R . . . .
C15A C 0.3936(2) 0.30008(17) 0.4003(3) 0.0355(10) Uani 1 1 d . . . . .
H15A H 0.4241 0.3072 0.4359 0.043 Uiso 1 1 calc R . . . .
C16A C 0.3558(2) 0.3371(2) 0.3720(3) 0.0405(13) Uani 1 1 d . . . . .
H16A H 0.3589 0.3691 0.3890 0.049 Uiso 1 1 calc R . . . .
C16B C 0.4445(3) 0.36861(19) 0.5674(4) 0.0457(14) Uani 1 1 d . . . . .
H16B H 0.4262 0.4002 0.5640 0.055 Uiso 1 1 calc R . . . .
C17B C 0.3887(3) 0.24553(16) 0.6255(3) 0.0310(10) Uani 1 1 d . . . . .
C17A C 0.4311(2) 0.21330(17) 0.4052(3) 0.0327(9) Uani 1 1 d . . . . .
C18A C 0.4058(2) 0.16668(18) 0.4099(3) 0.0396(12) Uani 1 1 d . . . . .
H18A H 0.3600 0.1605 0.3971 0.048 Uiso 1 1 calc R . . . .
C18B C 0.3923(2) 0.19843(18) 0.6023(3) 0.0354(10) Uani 1 1 d . . . . .
H18B H 0.4204 0.1914 0.5647 0.043 Uiso 1 1 calc R . . . .
C19A C 0.4467(3) 0.12799(18) 0.4336(4) 0.0416(13) Uani 1 1 d . . . . .
H19A H 0.4295 0.0960 0.4355 0.050 Uiso 1 1 calc R . . . .
C19B C 0.3561(2) 0.16122(18) 0.6326(3) 0.0371(12) Uani 1 1 d . . . . .
H19B H 0.3607 0.1290 0.6169 0.045 Uiso 1 1 calc R . . . .
C20B C 0.3138(3) 0.17137(18) 0.6850(4) 0.0419(13) Uani 1 1 d . . . . .
C20A C 0.5133(3) 0.13854(18) 0.4540(3) 0.0378(12) Uani 1 1 d . . . . .
C21A C 0.5380(2) 0.18431(18) 0.4502(3) 0.0352(10) Uani 1 1 d . . . . .
H21A H 0.5832 0.1909 0.4646 0.042 Uiso 1 1 calc R . . . .
C21B C 0.3069(3) 0.21868(19) 0.7099(3) 0.0392(12) Uani 1 1 d . . . . .
H21B H 0.2772 0.2256 0.7463 0.047 Uiso 1 1 calc R . . . .
C22A C 0.4978(3) 0.22179(18) 0.4254(3) 0.0344(11) Uani 1 1 d . . . . .
H22A H 0.5161 0.2534 0.4222 0.041 Uiso 1 1 calc R . . . .
C22B C 0.3447(3) 0.25477(18) 0.6796(3) 0.0400(12) Uani 1 1 d . . . . .
H22B H 0.3408 0.2869 0.6960 0.048 Uiso 1 1 calc R . . . .
C23A C 0.5283(2) 0.06550(19) 0.5095(4) 0.0385(12) Uani 1 1 d . . . . .
C23B C 0.2765(3) 0.09020(18) 0.6966(4) 0.0435(13) Uani 1 1 d . . . . .
C24A C 0.5271(2) 0.01905(19) 0.4826(3) 0.0369(11) Uani 1 1 d . . . . .
H24A H 0.5462 0.0131 0.4396 0.044 Uiso 1 1 calc R . . . .
C24B C 0.3276(3) 0.0605(2) 0.7183(3) 0.0426(12) Uani 1 1 d . . . . .
H24B H 0.3623 0.0722 0.7473 0.051 Uiso 1 1 calc R . . . .
C25B C 0.3274(3) 0.01269(18) 0.6969(3) 0.0364(11) Uani 1 1 d . . . . .
H25B H 0.3613 -0.0089 0.7130 0.044 Uiso 1 1 calc R . . . .
C25A C 0.4977(2) -0.01909(17) 0.5191(3) 0.0336(10) Uani 1 1 d . . . . .
H25A H 0.4962 -0.0507 0.5006 0.040 Uiso 1 1 calc R . . . .
C26B C 0.2795(2) -0.00361(17) 0.6533(3) 0.0352(11) Uani 1 1 d . . . . .
C26A C 0.4716(3) -0.01030(19) 0.5806(3) 0.0374(12) Uani 1 1 d . . . . .
C27B C 0.2279(3) 0.0269(2) 0.6314(5) 0.0524(18) Uani 1 1 d . . . . .
H27B H 0.1943 0.0151 0.6013 0.063 Uiso 1 1 calc R . . . .
C27A C 0.4750(3) 0.0358(2) 0.6096(4) 0.0475(15) Uani 1 1 d . . . . .
H27A H 0.4567 0.0414 0.6531 0.057 Uiso 1 1 calc R . . . .
C28A C 0.5046(3) 0.0723(2) 0.5749(4) 0.0496(16) Uani 1 1 d . . . . .
H28A H 0.5093 0.1031 0.5955 0.060 Uiso 1 1 calc R . . . .
C28B C 0.2251(3) 0.0739(2) 0.6529(5) 0.058(2) Uani 1 1 d . . . . .
H28B H 0.1895 0.0948 0.6387 0.069 Uiso 1 1 calc R . . . .
C29A C 0.4700(3) -0.0596(2) 0.6760(3) 0.0433(13) Uani 1 1 d . . . . .
H29A H 0.5081 -0.0420 0.6923 0.052 Uiso 1 1 calc R . . . .
C29B C 0.2241(3) -0.07568(19) 0.6297(3) 0.0373(11) Uani 1 1 d . . . . .
H29B H 0.1834 -0.0607 0.6449 0.045 Uiso 1 1 calc R . . . .
C30B C 0.2248(2) -0.12373(17) 0.6044(3) 0.0318(10) Uani 1 1 d . . . . .
C30A C 0.4403(3) -0.0988(2) 0.7122(3) 0.0393(11) Uani 1 1 d . . . . .
C30C C 0.3759(2) -0.09227(17) 0.4560(3) 0.0316(10) Uani 1 1 d . . . . .
H30C H 0.3676 -0.0866 0.4097 0.038 Uiso 1 1 calc R . . . .
C31B C 0.1742(3) -0.15674(19) 0.6000(4) 0.0428(13) Uani 1 1 d . . . . .
H31B H 0.1281 -0.1510 0.6120 0.051 Uiso 1 1 calc R . . . .
C31A C 0.4603(3) -0.1215(2) 0.7716(4) 0.0508(15) Uani 1 1 d . . . . .
H31A H 0.4969 -0.1113 0.7994 0.061 Uiso 1 1 calc R . . . .
C31C C 0.4236(3) -0.12864(18) 0.4783(3) 0.0328(10) Uani 1 1 d . . . . .
C32C C 0.4690(3) -0.15597(19) 0.4445(4) 0.0490(16) Uani 1 1 d . . . . .
H32C H 0.4744 -0.1561 0.3971 0.059 Uiso 1 1 calc R . . . .
C32A C 0.3641(3) -0.1589(2) 0.7162(3) 0.0399(12) Uani 1 1 d . . . . .
H32A H 0.3265 -0.1781 0.7027 0.048 Uiso 1 1 calc R . . . .
C32B C 0.2834(3) -0.18468(19) 0.5630(3) 0.0390(12) Uani 1 1 d . . . . .
H32B H 0.3216 -0.2021 0.5463 0.047 Uiso 1 1 calc R . . . .
C33C C 0.4720(3) -0.16560(18) 0.5656(4) 0.0396(12) Uani 1 1 d . . . . .
H33C H 0.4812 -0.1738 0.6110 0.047 Uiso 1 1 calc R . . . .
O1C1 O 0.1874(5) 0.4074(5) 0.5763(11) 0.038(4) Uani 0.35(2) 1 d . U P A 1
O2C1 O 0.1853(5) 0.0778(3) 0.3943(8) 0.050(4) Uani 0.4 1 d D . P A 1
C6C2 C 0.3292(3) 0.4805(2) 0.5113(8) 0.048(4) Uani 0.4 1 d . U P A 1
H6C2 H 0.3744 0.4757 0.4956 0.057 Uiso 0.4 1 calc R . P A 1
C5C2 C 0.3014(3) 0.52664(19) 0.5122(5) 0.038(5) Uani 0.4 1 d G U P A 1
C1 C 0.2353(2) 0.53369(13) 0.5351(3) 0.0349(10) Uani 1 1 d G . . . .
H1AA H 0.2163 0.5652 0.5357 0.042 Uiso 0.4 1 calc R . P A 1
H1BB H 0.2121 0.5627 0.5241 0.042 Uiso 0.6 1 calc R . P A 2
C9C C 0.19700(18) 0.49461(17) 0.5572(3) 0.0516(16) Uani 1 1 d G . . . .
H9C H 0.1518 0.4994 0.5729 0.062 Uiso 0.4 1 calc R . P A 1
H9CA H 0.1492 0.4936 0.5500 0.062 Uiso 0.6 1 calc R . P A 2
C8C2 C 0.2248(3) 0.44848(15) 0.5564(5) 0.039(3) Uani 0.4 1 d G U P A 1
C7C2 C 0.2909(3) 0.44143(17) 0.5334(8) 0.062(6) Uani 0.4 1 d G U P A 1
H7C2 H 0.3099 0.4099 0.5329 0.075 Uiso 0.4 1 calc R . P A 1
C9C2 C 0.1973(5) 0.3613(2) 0.5486(5) 0.039(3) Uani 0.4 1 d . U P A 1
C10C C 0.1835(5) 0.3223(3) 0.5902(4) 0.039(3) Uani 0.4 1 d G U P A 1
H10C H 0.1721 0.3275 0.6360 0.047 Uiso 0.4 1 calc R . P A 1
C11C C 0.1865(5) 0.2756(3) 0.5649(5) 0.037(3) Uani 0.4 1 d G U P A 1
H11C H 0.1771 0.2489 0.5933 0.045 Uiso 0.4 1 calc R . P A 1
C12C C 0.2032(4) 0.2680(2) 0.4979(5) 0.037(3) Uani 0.4 1 d G U P A 1
C13C C 0.2169(4) 0.3070(3) 0.4563(4) 0.037(3) Uani 0.4 1 d G U P A 1
H13C H 0.2283 0.3018 0.4105 0.044 Uiso 0.4 1 calc R . P A 1
C14C C 0.2140(4) 0.3537(3) 0.4816(5) 0.040(3) Uani 0.4 1 d G U P A 1
H14C H 0.2234 0.3804 0.4531 0.048 Uiso 0.4 1 calc R . P A 1
C12 C 0.2282(3) 0.04543(18) 0.4216(5) 0.038(3) Uani 0.4 1 d . U P A 1
C29C C 0.19588(17) 0.00372(16) 0.4438(3) 0.0433(13) Uani 1 1 d G U . . .
H29D H 0.1520 -0.0008 0.4248 0.052 Uiso 0.6 1 calc R . P A 2
H29C H 0.1476 0.0018 0.4435 0.052 Uiso 0.4 1 calc R . P A 1
C28C C 0.2343(2) -0.03519(13) 0.4663(3) 0.0393(11) Uani 1 1 d G U . . .
H28C H 0.2122 -0.0637 0.4815 0.047 Uiso 0.4 1 calc R . P A 1
H28D H 0.2157 -0.0668 0.4696 0.047 Uiso 0.6 1 calc R . P A 2
C13 C 0.3049(2) -0.0324(2) 0.4667(5) 0.030(3) Uani 0.4 1 d G U P A 1
C23C C 0.33723(18) 0.0093(3) 0.4445(7) 0.041(3) Uani 0.4 1 d G U P A 1
H23C H 0.3855 0.0112 0.4448 0.049 Uiso 0.4 1 calc R . P A 1
C14 C 0.2988(3) 0.0482(2) 0.4220(7) 0.059(6) Uani 0.4 1 d G U P A 1
H14 H 0.3209 0.0767 0.4068 0.071 Uiso 0.4 1 calc R . P A 1
C16C C 0.2219(5) 0.1781(4) 0.5086(5) 0.048(3) Uani 0.4 1 d . U P A 1
H16C H 0.2382 0.1835 0.5528 0.058 Uiso 0.4 1 calc R . P A 1
C17C C 0.2185(5) 0.1314(3) 0.4833(6) 0.047(3) Uani 0.4 1 d G U P A 1
H17C H 0.2324 0.1049 0.5102 0.056 Uiso 0.4 1 calc R . P A 1
C18C C 0.1946(5) 0.1235(2) 0.4185(6) 0.042(3) Uani 0.4 1 d DG U P A 1
C19C C 0.1742(5) 0.1623(3) 0.3791(5) 0.042(3) Uani 0.4 1 d G U P A 1
H19C H 0.1579 0.1569 0.3348 0.051 Uiso 0.4 1 calc R . P A 1
C20C C 0.1776(5) 0.2090(3) 0.4044(6) 0.041(3) Uani 0.4 1 d G U P A 1
H20C H 0.1637 0.2355 0.3774 0.049 Uiso 0.4 1 calc R . P A 1
C15C C 0.2015(5) 0.2169(3) 0.4691(6) 0.039(3) Uani 0.4 1 d G U P A 1
O1C O 0.1866(4) 0.4222(3) 0.6116(7) 0.052(3) Uani 0.65(2) 1 d . U P A 2
O2C O 0.1891(4) 0.0939(3) 0.4268(5) 0.047(2) Uani 0.6 1 d . . P A 2
C2 C 0.1952(3) 0.3767(2) 0.5836(4) 0.047(2) Uani 0.6 1 d . U P A 2
C3 C 0.1747(4) 0.3381(3) 0.6233(4) 0.052(2) Uani 0.6 1 d G U P A 2
H3 H 0.1583 0.3436 0.6675 0.062 Uiso 0.6 1 calc R . P A 2
C4 C 0.1782(4) 0.2913(2) 0.5982(4) 0.049(2) Uani 0.6 1 d G U P A 2
H4 H 0.1642 0.2649 0.6253 0.059 Uiso 0.6 1 calc R . P A 2
C5 C 0.2022(3) 0.28319(18) 0.5335(4) 0.042(2) Uani 0.6 1 d G U P A 2
C6 C 0.2226(3) 0.3218(2) 0.4939(4) 0.044(2) Uani 0.6 1 d G U P A 2
H6 H 0.2390 0.3163 0.4497 0.052 Uiso 0.6 1 calc R . P A 2
C7 C 0.2192(3) 0.3686(2) 0.5189(4) 0.044(2) Uani 0.6 1 d G U P A 2
H7 H 0.2332 0.3950 0.4918 0.053 Uiso 0.6 1 calc R . P A 2
C5C C 0.3048(4) 0.5327(4) 0.5283(7) 0.031(2) Uani 0.6 1 d . U P A 2
C6C C 0.3348(3) 0.4925(3) 0.5546(7) 0.047(3) Uani 0.6 1 d . U P A 2
H6C H 0.3829 0.4893 0.5524 0.056 Uiso 0.6 1 calc R . P A 2
C7C C 0.2962(4) 0.4561(3) 0.5848(6) 0.045(2) Uani 0.6 1 d . U P A 2
H7C H 0.3175 0.4285 0.6037 0.054 Uiso 0.6 1 calc R . P A 2
C8C C 0.2263(5) 0.4614(3) 0.5864(6) 0.044(2) Uani 0.6 1 d . U P A 2
C22C C 0.1860(4) 0.2248(2) 0.4352(4) 0.053(3) Uani 0.6 1 d . U P A 2
H22C H 0.1763 0.2512 0.4062 0.064 Uiso 0.6 1 calc R . P A 2
C8 C 0.2025(3) 0.2332(2) 0.5020(4) 0.047(2) Uani 0.6 1 d G U P A 2
C9 C 0.2166(4) 0.1946(3) 0.5444(4) 0.051(2) Uani 0.6 1 d G U P A 2
H9 H 0.2278 0.2003 0.5901 0.062 Uiso 0.6 1 calc R . P A 2
C10 C 0.2143(4) 0.1476(2) 0.5199(4) 0.049(2) Uani 0.6 1 d G U P A 2
H10 H 0.2240 0.1213 0.5488 0.059 Uiso 0.6 1 calc R . P A 2
C11 C 0.1978(3) 0.1393(2) 0.4530(4) 0.043(2) Uani 0.6 1 d G U P A 2
C21C C 0.1837(4) 0.1778(3) 0.4107(4) 0.056(3) Uani 0.6 1 d G U P A 2
H21C H 0.1724 0.1721 0.3650 0.068 Uiso 0.6 1 calc R . P A 2
C24C C 0.2285(5) 0.0566(3) 0.4511(5) 0.0396(18) Uani 0.6 1 d . U P A 2
C25C C 0.2964(4) 0.0620(3) 0.4706(5) 0.0428(19) Uani 0.6 1 d . U P A 2
H25C H 0.3167 0.0931 0.4716 0.051 Uiso 0.6 1 calc R . P A 2
C26C C 0.3335(3) 0.0218(3) 0.4883(6) 0.041(2) Uani 0.6 1 d . U P A 2
H26C H 0.3792 0.0253 0.5032 0.049 Uiso 0.6 1 calc R . P A 2
C27C C 0.3039(4) -0.0248(4) 0.4844(6) 0.030(2) Uani 0.6 1 d . U P A 2
F00A F 0.2995(2) 0.73421(16) 0.6915(3) 0.0643(11) Uani 1 1 d . . . . .
F00L F 0.3097(2) 0.70594(15) 0.5851(3) 0.0631(11) Uani 1 1 d . . . . .
F00O F 0.3988(2) 0.74260(12) 0.6341(2) 0.0509(9) Uani 1 1 d . . . . .
F009 F 0.36522(19) 0.66810(13) 0.6700(2) 0.0522(10) Uani 1 1 d . . . . .
B03K B 0.3437(4) 0.7123(3) 0.6446(5) 0.0486(16) Uani 1 1 d . . . . .
F00K F 0.3059(2) -0.20496(16) 0.4128(3) 0.0708(13) Uani 1 1 d . . . . .
F00E F 0.3629(2) -0.16666(14) 0.3287(2) 0.0581(11) Uani 1 1 d . . . . .
F00G F 0.3966(3) -0.24266(14) 0.3669(3) 0.0731(14) Uani 1 1 d . . . . .
F011 F 0.3021(3) -0.23496(17) 0.3075(3) 0.0793(15) Uani 1 1 d . . . . .
B03X B 0.3409(4) -0.2124(3) 0.3538(5) 0.0526(18) Uani 1 1 d . . . . .
F00N F 0.4631(2) -0.04452(17) 0.3565(3) 0.0725(13) Uani 1 1 d . . . . .
B03P B 0.5208(4) -0.0544(2) 0.3231(4) 0.0511(18) Uani 1 1 d D . . . .
F01H F 0.5695(6) -0.0158(4) 0.3213(8) 0.077(4) Uani 0.5 1 d D . P B 1
F02Z F 0.5592(5) -0.0940(4) 0.3413(7) 0.084(4) Uani 0.5 1 d D . P B 1
F03W F 0.5051(5) -0.0585(7) 0.2574(5) 0.121(7) Uani 0.5 1 d D . P B 1
F01I F 0.5448(7) -0.0117(4) 0.2960(8) 0.077(4) Uani 0.5 1 d D . P B 2
F02{ F 0.5573(5) -0.0726(3) 0.3718(5) 0.073(3) Uani 0.5 1 d D . P B 2
F03X F 0.5135(8) -0.0862(4) 0.2723(7) 0.117(7) Uani 0.5 1 d D . P B 2
F00J F 0.4662(2) 0.54513(16) 0.6420(2) 0.0649(11) Uani 1 1 d D . . . .
B03R B 0.5248(4) 0.5542(3) 0.6791(4) 0.0488(16) Uani 1 1 d D . . . .
F02D F 0.5543(5) 0.5134(3) 0.7003(5) 0.062(3) Uani 0.5 1 d D . P C 1
F02C F 0.5066(5) 0.5803(4) 0.7356(4) 0.106(3) Uani 0.75 1 d D U P C 1
F02H F 0.5636(4) 0.5770(4) 0.6324(6) 0.096(5) Uani 0.5 1 d D . P C 1
F0AA F 0.5543(5) 0.5993(3) 0.6710(8) 0.097(5) Uani 0.5 1 d D . P C 2
F1AA F 0.5064(7) 0.5499(5) 0.7484(5) 0.055(4) Uiso 0.25 1 d D . P C 2
F02E F 0.5738(4) 0.5191(3) 0.6684(7) 0.094(5) Uani 0.5 1 d D . P C 2
N0AA N 0.3857(8) 0.4443(5) 0.7249(8) 0.090(4) Uiso 0.5 1 d D U P . .
C15 C 0.3666(14) 0.4840(8) 0.7381(17) 0.129(9) Uiso 0.5 1 d D U P . .
C16 C 0.3388(8) 0.5395(6) 0.7361(8) 0.078(4) Uiso 0.5 1 d . U P . .
N01F N 0.5631(4) -0.2488(2) 0.3564(4) 0.0649(18) Uani 1 1 d . . . . .
C02X C 0.5068(4) -0.2033(3) 0.2572(4) 0.062(2) Uani 1 1 d . . . . .
H02A H 0.5423 -0.1873 0.2307 0.093 Uiso 1 1 calc GR . . . .
H02B H 0.4750 -0.1790 0.2746 0.093 Uiso 1 1 calc GR . . . .
H02C H 0.4822 -0.2262 0.2287 0.093 Uiso 1 1 calc GR . . . .
C037 C 0.5375(4) -0.2285(2) 0.3121(4) 0.0536(17) Uani 1 1 d . . . . .
N02B N 0.5646(3) 0.74771(17) 0.6417(4) 0.0535(14) Uani 1 1 d . . . . .
C01L C 0.5404(3) 0.7294(2) 0.6870(4) 0.0447(13) Uani 1 1 d . . . . .
C03L C 0.5069(4) 0.7045(3) 0.7443(4) 0.0584(18) Uani 1 1 d . . . . .
H03A H 0.4582 0.7009 0.7349 0.088 Uiso 1 1 calc GR . . . .
H03B H 0.5130 0.7237 0.7852 0.088 Uiso 1 1 calc GR . . . .
H03C H 0.5275 0.6726 0.7505 0.088 Uiso 1 1 calc GR . . . .
N039 N 0.6018(3) -0.1004(3) 0.5968(7) 0.085(3) Uani 0.75 1 d . U P . .
C02Y C 0.6360(4) -0.1231(3) 0.6301(6) 0.050(2) Uani 0.75 1 d . U P . .
C049 C 0.6822(6) -0.1502(3) 0.6742(7) 0.075(3) Uani 0.75 1 d . U P . .
H04A H 0.6795 -0.1847 0.6634 0.113 Uiso 0.75 1 calc GR . P . .
H04B H 0.6689 -0.1452 0.7211 0.113 Uiso 0.75 1 calc GR . P . .
H04C H 0.7290 -0.1389 0.6674 0.113 Uiso 0.75 1 calc GR . P . .
O1 O 0.5823(5) -0.0525(3) 0.7986(5) 0.065(2) Uani 0.5 1 d D U P D 1
C7AB C 0.6389(7) -0.0296(8) 0.7729(10) 0.099(5) Uani 0.5 1 d D U P D 1
N048 N 0.6025(5) 0.5980(4) 0.3963(10) 0.124(6) Uani 0.75 1 d . U P E 1
C03T C 0.6363(4) 0.6212(3) 0.3681(6) 0.052(2) Uani 0.75 1 d . U P E 1
C046 C 0.6776(7) 0.6549(4) 0.3418(13) 0.136(9) Uani 0.75 1 d . U P E 1
H04D H 0.6563 0.6689 0.3019 0.204 Uiso 0.75 1 calc GR . P E 1
H04E H 0.7211 0.6401 0.3294 0.204 Uiso 0.75 1 calc GR . P E 1
H04F H 0.6857 0.6803 0.3751 0.204 Uiso 0.75 1 calc GR . P E 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N3B 2.025(4) . ?
Fe01 N3A 2.014(4) . ?
Fe01 N3C 1.991(5) . ?
Fe01 N4A 1.972(5) . ?
Fe01 N4B 1.964(4) . ?
Fe01 N4C 1.946(4) . ?
Fe02 N1C 1.977(4) . ?
Fe02 N1B 1.969(5) . ?
Fe02 N1A 1.975(4) . ?
Fe02 N2C 2.007(5) . ?
Fe02 N2A 2.028(4) . ?
Fe02 N2B 2.048(4) . ?
S1B C1B 1.730(6) . ?
S1B C2B 1.721(8) . ?
S1A C1A 1.730(5) . ?
S1A C2A 1.698(6) . ?
S1C C1C 1.691(7) . ?
S1C C2C 1.708(7) . ?
S2B C31B 1.714(6) . ?
S2B C32B 1.699(5) . ?
S2A C31A 1.713(7) . ?
S2A C32A 1.689(7) . ?
S2C C32C 1.697(8) . ?
S2C C33C 1.713(7) . ?
O1B C8B 1.433(7) . ?
O1B C11B 1.387(7) . ?
O1A C8A 1.392(6) . ?
O1A C11A 1.392(7) . ?
O2A C20A 1.388(7) . ?
O2A C23A 1.356(7) . ?
O2B C20B 1.382(7) . ?
O2B C23B 1.397(6) . ?
N1C C1C 1.292(6) . ?
N1C C3C 1.373(7) . ?
N1B C1B 1.317(7) . ?
N1B C3B 1.382(8) . ?
N1A C1A 1.326(6) . ?
N1A C3A 1.376(7) . ?
N2C C4C 1.301(7) . ?
N2C C5C2 1.476(6) . ?
N2C C5C 1.398(10) . ?
N2A C4A 1.301(6) . ?
N2A C5A 1.422(6) . ?
N2B C4B 1.266(8) . ?
N2B C5B 1.418(7) . ?
N3B C26B 1.458(6) . ?
N3B C29B 1.287(6) . ?
N3A C26A 1.467(7) . ?
N3A C29A 1.306(8) . ?
N3C C30C 1.272(7) . ?
N3C C13 1.453(6) . ?
N3C C27C 1.497(10) . ?
N4A C30A 1.393(7) . ?
N4A C32A 1.309(7) . ?
N4B C30B 1.396(6) . ?
N4B C32B 1.297(6) . ?
N4C C31C 1.390(8) . ?
N4C C33C 1.317(6) . ?
C2B C3B 1.316(10) . ?
C2C C3C 1.374(7) . ?
C2A C3A 1.357(7) . ?
C3A C4A 1.451(7) . ?
C3C C4C 1.435(7) . ?
C3B C4B 1.460(10) . ?
C5B C6B 1.373(8) . ?
C5B C10B 1.425(9) . ?
C5A C6A 1.393(9) . ?
C5A C10A 1.415(8) . ?
C6B C7B 1.438(9) . ?
C6A C7A 1.411(7) . ?
C7B C8B 1.359(11) . ?
C7A C8A 1.364(10) . ?
C8A C9A 1.374(9) . ?
C8B C9B 1.386(8) . ?
C9B C10B 1.388(7) . ?
C9A C10A 1.383(7) . ?
C11B C12B 1.409(6) . ?
C11B C16B 1.376(7) . ?
C11A C12A 1.376(7) . ?
C11A C16A 1.420(8) . ?
C12B C13B 1.367(7) . ?
C12A C13A 1.371(8) . ?
C13A C14A 1.407(8) . ?
C13B C14B 1.412(7) . ?
C14A C15A 1.416(6) . ?
C14A C17A 1.470(7) . ?
C14B C15B 1.405(6) . ?
C14B C17B 1.472(7) . ?
C15B C16B 1.353(8) . ?
C15A C16A 1.386(8) . ?
C17B C18B 1.386(6) . ?
C17B C22B 1.405(8) . ?
C17A C18A 1.387(6) . ?
C17A C22A 1.389(7) . ?
C18A C19A 1.420(7) . ?
C18B C19B 1.391(7) . ?
C19A C20A 1.401(7) . ?
C19B C20B 1.364(9) . ?
C20B C21B 1.408(7) . ?
C20A C21A 1.360(7) . ?
C21A C22A 1.396(7) . ?
C21B C22B 1.384(8) . ?
C23A C24A 1.394(7) . ?
C23A C28A 1.398(10) . ?
C23B C24B 1.367(9) . ?
C23B C28B 1.408(10) . ?
C24A C25A 1.406(7) . ?
C24B C25B 1.392(7) . ?
C25B C26B 1.357(8) . ?
C25A C26A 1.351(9) . ?
C26B C27B 1.388(8) . ?
C26A C27A 1.404(7) . ?
C27B C28B 1.372(8) . ?
C27A C28A 1.357(9) . ?
C29A C30A 1.429(9) . ?
C29B C30B 1.424(7) . ?
C30B C31B 1.353(7) . ?
C30A C31A 1.396(9) . ?
C30C C31C 1.445(7) . ?
C31C C32C 1.350(8) . ?
O1C1 C8C2 1.411(11) . ?
O1C1 C9C2 1.404(19) . ?
O2C1 C12 1.346(11) . ?
O2C1 C18C 1.368(10) . ?
C6C2 C5C2 1.3900 . ?
C6C2 C7C2 1.3900 . ?
C5C2 C1 1.3900 . ?
C1 C9C 1.3900 . ?
C1 C5C 1.371(10) . ?
C9C C8C2 1.3900 . ?
C9C C8C 1.231(12) . ?
C8C2 C7C2 1.3900 . ?
C9C2 C10C 1.3900 . ?
C9C2 C14C 1.3900 . ?
C10C C11C 1.3900 . ?
C11C C12C 1.3900 . ?
C12C C13C 1.3900 . ?
C12C C15C 1.526(9) . ?
C13C C14C 1.3900 . ?
C12 C29C 1.3900 . ?
C12 C14 1.3900 . ?
C29C C28C 1.3900 . ?
C29C C24C 1.604(11) . ?
C28C C13 1.3900 . ?
C28C C27C 1.444(10) . ?
C13 C23C 1.3900 . ?
C23C C14 1.3900 . ?
C16C C17C 1.3900 . ?
C16C C15C 1.3900 . ?
C17C C18C 1.3900 . ?
C18C C19C 1.3900 . ?
C19C C20C 1.3900 . ?
C20C C15C 1.3900 . ?
O1C C2 1.388(13) . ?
O1C C8C 1.429(11) . ?
O2C C11 1.370(9) . ?
O2C C24C 1.380(11) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C8 1.522(8) . ?
C6 C7 1.3900 . ?
C5C C6C 1.364(11) . ?
C6C C7C 1.398(10) . ?
C7C C8C 1.381(11) . ?
C22C C8 1.3900 . ?
C22C C21C 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C21C 1.3900 . ?
C24C C25C 1.396(11) . ?
C25C C26C 1.378(9) . ?
C26C C27C 1.417(12) . ?
F00A B03K 1.412(8) . ?
F00L B03K 1.372(10) . ?
F00O B03K 1.385(8) . ?
F009 B03K 1.392(8) . ?
F00K B03X 1.377(9) . ?
F00E B03X 1.430(9) . ?
F00G B03X 1.404(9) . ?
F011 B03X 1.349(9) . ?
F00N B03P 1.343(9) . ?
B03P F01H 1.435(11) . ?
B03P F02Z 1.379(10) . ?
B03P F03W 1.350(12) . ?
B03P F01I 1.385(12) . ?
B03P F02{ 1.307(13) . ?
B03P F03X 1.350(12) . ?
F00J B03R 1.390(8) . ?
B03R F02D 1.339(9) . ?
B03R F02C 1.384(10) . ?
B03R F02H 1.357(10) . ?
B03R F0AA 1.386(10) . ?
B03R F1AA 1.433(10) . ?
B03R F02E 1.386(10) . ?
N0AA C15 1.19(2) . ?
C15 C16 1.63(3) . ?
N01F C037 1.162(11) . ?
C02X C037 1.431(12) . ?
N02B C01L 1.140(10) . ?
C01L C03L 1.485(11) . ?
N039 C02Y 1.135(13) . ?
C02Y C049 1.468(13) . ?
O1 C7AB 1.379(16) . ?
N048 C03T 1.083(13) . ?
C03T C046 1.342(14) . ?

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
N3A Fe01 N3B 101.46(18) . . ?
N3C Fe01 N3B 92.15(19) . . ?
N3C Fe01 N3A 98.36(18) . . ?
N4A Fe01 N3B 94.98(19) . . ?
N4A Fe01 N3A 80.93(19) . . ?
N4A Fe01 N3C 172.84(18) . . ?
N4B Fe01 N3B 80.85(16) . . ?
N4B Fe01 N3A 171.6(2) . . ?
N4B Fe01 N3C 89.59(18) . . ?
N4B Fe01 N4A 90.84(18) . . ?
N4C Fe01 N3B 169.33(19) . . ?
N4C Fe01 N3A 88.02(18) . . ?
N4C Fe01 N3C 81.52(19) . . ?
N4C Fe01 N4A 91.33(19) . . ?
N4C Fe01 N4B 90.48(17) . . ?
N1C Fe02 N2C 81.23(18) . . ?
N1C Fe02 N2A 170.46(19) . . ?
N1C Fe02 N2B 88.55(17) . . ?
N1B Fe02 N1C 91.36(19) . . ?
N1B Fe02 N1A 90.89(19) . . ?
N1B Fe02 N2C 172.53(18) . . ?
N1B Fe02 N2A 94.8(2) . . ?
N1B Fe02 N2B 80.25(19) . . ?
N1A Fe02 N1C 91.75(18) . . ?
N1A Fe02 N2C 90.32(18) . . ?
N1A Fe02 N2A 80.88(17) . . ?
N1A Fe02 N2B 171.1(2) . . ?
N2C Fe02 N2A 92.70(18) . . ?
N2C Fe02 N2B 98.48(18) . . ?
N2A Fe02 N2B 99.68(17) . . ?
C2B S1B C1B 89.8(3) . . ?
C2A S1A C1A 91.3(3) . . ?
C1C S1C C2C 90.3(3) . . ?
C32B S2B C31B 89.2(3) . . ?
C32A S2A C31A 90.7(3) . . ?
C32C S2C C33C 90.8(3) . . ?
C11B O1B C8B 115.6(4) . . ?
C11A O1A C8A 117.7(5) . . ?
C23A O2A C20A 115.8(4) . . ?
C20B O2B C23B 117.5(5) . . ?
C1C N1C Fe02 136.1(5) . . ?
C1C N1C C3C 111.7(5) . . ?
C3C N1C Fe02 112.2(4) . . ?
C1B N1B Fe02 133.0(4) . . ?
C1B N1B C3B 110.9(5) . . ?
C3B N1B Fe02 115.5(4) . . ?
C1A N1A Fe02 134.0(4) . . ?
C1A N1A C3A 111.2(4) . . ?
C3A N1A Fe02 114.7(3) . . ?
C4C N2C Fe02 114.9(4) . . ?
C4C N2C C5C2 126.7(6) . . ?
C4C N2C C5C 112.6(7) . . ?
C5C2 N2C Fe02 118.4(5) . . ?
C5C N2C Fe02 132.3(7) . . ?
C4A N2A Fe02 113.6(3) . . ?
C4A N2A C5A 115.5(4) . . ?
C5A N2A Fe02 130.5(3) . . ?
C4B N2B Fe02 113.5(4) . . ?
C4B N2B C5B 116.9(5) . . ?
C5B N2B Fe02 129.5(4) . . ?
C26B N3B Fe01 129.7(3) . . ?
C29B N3B Fe01 114.8(3) . . ?
C29B N3B C26B 115.4(4) . . ?
C26A N3A Fe01 129.4(4) . . ?
C29A N3A Fe01 115.6(4) . . ?
C29A N3A C26A 115.0(5) . . ?
C30C N3C Fe01 114.6(3) . . ?
C30C N3C C13 105.9(5) . . ?
C30C N3C C27C 120.9(6) . . ?
C13 N3C Fe01 139.3(5) . . ?
C27C N3C Fe01 124.5(5) . . ?
C30A N4A Fe01 112.7(4) . . ?
C32A N4A Fe01 135.4(4) . . ?
C32A N4A C30A 111.8(5) . . ?
C30B N4B Fe01 113.0(3) . . ?
C32B N4B Fe01 136.8(3) . . ?
C32B N4B C30B 109.8(4) . . ?
C31C N4C Fe01 113.5(3) . . ?
C33C N4C Fe01 135.6(5) . . ?
C33C N4C C31C 110.8(5) . . ?
N1C C1C S1C 114.7(5) . . ?
N1A C1A S1A 112.2(4) . . ?
N1B C1B S1B 112.9(4) . . ?
C3B C2B S1B 110.2(5) . . ?
C3C C2C S1C 109.3(5) . . ?
C3A C2A S1A 109.3(4) . . ?
N1A C3A C4A 113.3(4) . . ?
C2A C3A N1A 116.0(5) . . ?
C2A C3A C4A 130.7(5) . . ?
N1C C3C C2C 114.0(5) . . ?
N1C C3C C4C 116.5(5) . . ?
C2C C3C C4C 129.2(6) . . ?
N1B C3B C4B 111.8(6) . . ?
C2B C3B N1B 116.3(6) . . ?
C2B C3B C4B 131.8(6) . . ?
N2C C4C C3C 114.8(6) . . ?
N2A C4A C3A 117.4(4) . . ?
N2B C4B C3B 118.8(5) . . ?
N2B C5B C10B 120.3(5) . . ?
C6B C5B N2B 119.0(6) . . ?
C6B C5B C10B 120.6(6) . . ?
C6A C5A N2A 120.1(5) . . ?
C6A C5A C10A 120.6(5) . . ?
C10A C5A N2A 119.2(5) . . ?
C5B C6B C7B 118.8(7) . . ?
C5A C6A C7A 119.1(6) . . ?
C8B C7B C6B 118.3(5) . . ?
C8A C7A C6A 119.7(6) . . ?
C7A C8A O1A 120.0(6) . . ?
C7A C8A C9A 120.9(5) . . ?
C9A C8A O1A 118.8(6) . . ?
C7B C8B O1B 119.2(5) . . ?
C7B C8B C9B 124.5(6) . . ?
C9B C8B O1B 116.3(6) . . ?
C8B C9B C10B 117.2(6) . . ?
C8A C9A C10A 121.7(6) . . ?
C9B C10B C5B 120.5(5) . . ?
C9A C10A C5A 117.8(6) . . ?
O1B C11B C12B 116.3(4) . . ?
C16B C11B O1B 124.0(4) . . ?
C16B C11B C12B 119.6(5) . . ?
O1A C11A C16A 123.7(5) . . ?
C12A C11A O1A 116.2(5) . . ?
C12A C11A C16A 120.0(5) . . ?
C13B C12B C11B 118.7(5) . . ?
C13A C12A C11A 120.8(5) . . ?
C12A C13A C14A 121.6(5) . . ?
C12B C13B C14B 122.4(5) . . ?
C13A C14A C15A 117.1(5) . . ?
C13A C14A C17A 121.4(4) . . ?
C15A C14A C17A 121.4(5) . . ?
C13B C14B C17B 120.9(4) . . ?
C15B C14B C13B 116.4(5) . . ?
C15B C14B C17B 122.6(5) . . ?
C16B C15B C14B 121.7(5) . . ?
C16A C15A C14A 121.8(5) . . ?
C15A C16A C11A 118.6(5) . . ?
C15B C16B C11B 121.1(5) . . ?
C18B C17B C14B 122.7(5) . . ?
C18B C17B C22B 117.3(5) . . ?
C22B C17B C14B 120.0(4) . . ?
C18A C17A C14A 119.8(4) . . ?
C18A C17A C22A 118.4(5) . . ?
C22A C17A C14A 121.8(4) . . ?
C17A C18A C19A 121.5(4) . . ?
C17B C18B C19B 121.8(5) . . ?
C20A C19A C18A 117.8(4) . . ?
C20B C19B C18B 119.4(5) . . ?
O2B C20B C21B 113.4(5) . . ?
C19B C20B O2B 125.3(5) . . ?
C19B C20B C21B 121.3(5) . . ?
O2A C20A C19A 120.9(4) . . ?
C21A C20A O2A 118.3(5) . . ?
C21A C20A C19A 120.8(5) . . ?
C20A C21A C22A 120.8(5) . . ?
C22B C21B C20B 117.9(5) . . ?
C17A C22A C21A 120.7(4) . . ?
C21B C22B C17B 122.2(5) . . ?
O2A C23A C24A 120.0(6) . . ?
O2A C23A C28A 121.2(5) . . ?
C24A C23A C28A 118.5(6) . . ?
O2B C23B C28B 117.3(6) . . ?
C24B C23B O2B 120.8(6) . . ?
C24B C23B C28B 121.9(5) . . ?
C23A C24A C25A 120.2(6) . . ?
C23B C24B C25B 118.3(6) . . ?
C26B C25B C24B 121.0(5) . . ?
C26A C25A C24A 119.3(5) . . ?
C25B C26B N3B 119.4(5) . . ?
C25B C26B C27B 120.2(5) . . ?
C27B C26B N3B 120.4(5) . . ?
C25A C26A N3A 119.6(5) . . ?
C25A C26A C27A 121.3(5) . . ?
C27A C26A N3A 119.1(5) . . ?
C28B C27B C26B 120.6(6) . . ?
C28A C27A C26A 119.3(6) . . ?
C27A C28A C23A 121.1(5) . . ?
C27B C28B C23B 117.9(6) . . ?
N3A C29A C30A 114.6(5) . . ?
N3B C29B C30B 116.1(5) . . ?
N4B C30B C29B 115.1(4) . . ?
C31B C30B N4B 114.5(5) . . ?
C31B C30B C29B 130.3(5) . . ?
N4A C30A C29A 116.1(5) . . ?
N4A C30A C31A 112.7(5) . . ?
C31A C30A C29A 130.9(6) . . ?
N3C C30C C31C 116.6(5) . . ?
C30B C31B S2B 110.3(4) . . ?
C30A C31A S2A 109.8(5) . . ?
N4C C31C C30C 113.2(5) . . ?
C32C C31C N4C 114.9(6) . . ?
C32C C31C C30C 131.7(6) . . ?
C31C C32C S2C 110.1(6) . . ?
N4A C32A S2A 114.9(5) . . ?
N4B C32B S2B 116.1(4) . . ?
N4C C33C S2C 113.3(5) . . ?
C9C2 O1C1 C8C2 123.4(15) . . ?
C12 O2C1 C18C 113.0(10) . . ?
C5C2 C6C2 C7C2 120.0 . . ?
C6C2 C5C2 N2C 119.4(4) . . ?
C6C2 C5C2 C1 120.0 . . ?
C1 C5C2 N2C 119.6(4) . . ?
C9C C1 C5C2 120.0 . . ?
C5C C1 C9C 123.6(5) . . ?
C8C2 C9C C1 120.0 . . ?
C8C C9C C1 118.6(5) . . ?
C9C C8C2 O1C1 122.3(7) . . ?
C9C C8C2 C7C2 120.0 . . ?
C7C2 C8C2 O1C1 117.7(8) . . ?
C8C2 C7C2 C6C2 120.0 . . ?
C10C C9C2 O1C1 116.5(9) . . ?
C10C C9C2 C14C 120.0 . . ?
C14C C9C2 O1C1 123.3(10) . . ?
C9C2 C10C C11C 120.0 . . ?
C10C C11C C12C 120.0 . . ?
C11C C12C C15C 119.7(7) . . ?
C13C C12C C11C 120.0 . . ?
C13C C12C C15C 120.1(7) . . ?
C12C C13C C14C 120.0 . . ?
C13C C14C C9C2 120.0 . . ?
O2C1 C12 C29C 113.4(5) . . ?
O2C1 C12 C14 126.1(6) . . ?
C29C C12 C14 120.0 . . ?
C12 C29C C28C 120.0 . . ?
C28C C29C C24C 117.5(4) . . ?
C29C C28C C27C 116.1(5) . . ?
C13 C28C C29C 120.0 . . ?
C28C C13 N3C 120.9(4) . . ?
C28C C13 C23C 120.0 . . ?
C23C C13 N3C 118.1(4) . . ?
C14 C23C C13 120.0 . . ?
C23C C14 C12 120.0 . . ?
C17C C16C C15C 120.0 . . ?
C16C C17C C18C 120.0 . . ?
O2C1 C18C C17C 121.2(8) . . ?
O2C1 C18C C19C 118.5(8) . . ?
C19C C18C C17C 120.0 . . ?
C20C C19C C18C 120.0 . . ?
C15C C20C C19C 120.0 . . ?
C16C C15C C12C 119.9(7) . . ?
C20C C15C C12C 120.1(7) . . ?
C20C C15C C16C 120.0 . . ?
C2 O1C C8C 118.9(9) . . ?
C11 O2C C24C 119.0(8) . . ?
O1C C2 C3 115.8(6) . . ?
O1C C2 C7 124.1(6) . . ?
C3 C2 C7 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C8 122.1(5) . . ?
C6 C5 C8 117.8(5) . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C2 120.0 . . ?
C1 C5C N2C 126.9(7) . . ?
C6C C5C N2C 118.8(7) . . ?
C6C C5C C1 114.2(8) . . ?
C5C C6C C7C 121.3(7) . . ?
C8C C7C C6C 118.2(7) . . ?
C9C C8C O1C 118.6(8) . . ?
C9C C8C C7C 122.2(8) . . ?
C7C C8C O1C 118.1(8) . . ?
C8 C22C C21C 120.0 . . ?
C22C C8 C5 123.1(5) . . ?
C22C C8 C9 120.0 . . ?
C9 C8 C5 116.8(5) . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
O2C C11 C10 123.1(6) . . ?
O2C C11 C21C 116.6(6) . . ?
C10 C11 C21C 120.0 . . ?
C11 C21C C22C 120.0 . . ?
O2C C24C C29C 115.4(7) . . ?
O2C C24C C25C 123.4(8) . . ?
C25C C24C C29C 120.3(7) . . ?
C26C C25C C24C 119.3(7) . . ?
C25C C26C C27C 120.4(7) . . ?
C28C C27C N3C 114.5(7) . . ?
C26C C27C N3C 119.8(7) . . ?
C26C C27C C28C 125.7(7) . . ?
F00L B03K F00A 109.2(5) . . ?
F00L B03K F00O 109.1(7) . . ?
F00L B03K F009 110.3(6) . . ?
F00O B03K F00A 108.7(6) . . ?
F00O B03K F009 110.5(5) . . ?
F009 B03K F00A 108.9(7) . . ?
F00K B03X F00E 108.5(5) . . ?
F00K B03X F00G 108.6(8) . . ?
F00G B03X F00E 111.0(6) . . ?
F011 B03X F00K 111.9(6) . . ?
F011 B03X F00E 110.0(8) . . ?
F011 B03X F00G 106.8(6) . . ?
F00N B03P F01H 115.0(8) . . ?
F00N B03P F02Z 119.6(7) . . ?
F00N B03P F03W 107.6(8) . . ?
F00N B03P F01I 107.8(8) . . ?
F00N B03P F03X 114.5(9) . . ?
F02Z B03P F01H 103.7(9) . . ?
F03W B03P F01H 101.0(10) . . ?
F03W B03P F02Z 108.3(11) . . ?
F02{ B03P F00N 100.1(7) . . ?
F02{ B03P F01I 115.7(10) . . ?
F02{ B03P F03X 111.4(9) . . ?
F03X B03P F01I 107.5(10) . . ?
F00J B03R F1AA 106.7(7) . . ?
F02D B03R F00J 111.9(7) . . ?
F02D B03R F02C 107.2(7) . . ?
F02D B03R F02H 111.4(8) . . ?
F02C B03R F00J 108.3(6) . . ?
F02H B03R F00J 100.6(7) . . ?
F02H B03R F02C 117.4(8) . . ?
F0AA B03R F00J 116.6(7) . . ?
F0AA B03R F1AA 107.1(8) . . ?
F02E B03R F00J 111.5(7) . . ?
F02E B03R F0AA 109.0(8) . . ?
F02E B03R F1AA 105.2(8) . . ?
N0AA C15 C16 166(3) . . ?
N01F C037 C02X 179.2(7) . . ?
N02B C01L C03L 177.7(7) . . ?
N039 C02Y C049 177.0(11) . . ?
N048 C03T C046 170.6(18) . . ?


_olex2_exptl_crystal_mounting_method 
'Cold mounted in a carbon dioxide atomosphere in cryotox oil.'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(2)
2 0.51(2)


# start Validation Reply Form
_vrf_STRVA01_fl665_a             
;
PROBLEM: Flack test results are ambiguous.
RESPONSE: 'For intermediate values of _refine_ls_abs_structure_flack, a partial 
mix of enantiomers may be present and this fact is discussed in the manuscript,
i.e racemic twinning.'
;
_vrf_PLAT113_fl665_a             
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       Pccn Check
RESPONSE: 'disordered atoms (i.e. atoms with population less
than 1.0) are not taken into account in these tests. The majority of one whole 
ligand (lablled in the model as arm 3) is disordered over 2 parts. This may 
artificially lead to a symmetry higher than the actual one. Also, refinements 
in the suggested higher symmetry (Pccn) were attempted, and these returned much 
higher values of the R1, wR2 and Goof parameters.'
;
_vrf_PLAT213_fl665_a             
;
PROBLEM: Atom C8C2 has ADP max/min Ratio ..... 6.1 prolat
RESPONSE: 'Atom C8C2 represnts a carbon atom of the 2nd part of a disordered
benzene ring, with an occupancy of 0.4. Therefore, with such a low occupancy
the thermal ellipsoids do not cope as well with anisotropic modelling.' 
;
_vrf_PLAT315_fl665_a             
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C16 and C7AB
RESPONSE: 'Due to low occupancy and effect on shift values, hydrogen atoms on 
solvent atoms C16 and C7AB have been ommitted from the model, although have been 
accounted for in the chemical formula.'
;
_vrf_PLAT601_fl665_a             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 37 Ang**3
RESPONSE: 'The max and min residual peak parameters are well within acceptable
ranges, and there is therefore no evidence of missing solvent.'
;
_vrf_PLAT907_fl665_a             
;
PROBLEM: Flack x > 0.5, Structure Needs to be Inverted? . 0.51 Check
RESPONSE: 'A mix of isomers is present and this is discussed in the manuscript
i.e racemic twinning.'  
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fl665_150k_a
_database_code_depnum_ccdc_archive 'CCDC 1997272'
loop_
_audit_author_name
_audit_author_address
'Alexander Craze'
;Western Sydney University
Australia
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_audit_creation_date             2020-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C96.27 H66.18 Fe2 N12 O6 S6, 4(B F4), 2.5(C2 H3 N), 0.5(C2 N), 0.25(O)'
_chemical_formula_sum            'C102.22 H75.65 B4 F16 Fe2 N15 O6.25 S6'
_chemical_formula_weight         2265.38
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   19.690(4)
_cell_length_b                   27.779(6)
_cell_length_c                   19.967(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10921(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7422
_cell_measurement_temperature    150
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4616
_exptl_crystal_preparation       
'To a stirring suspension of 0.35 mmol of L, an excess of Fe(II)BF4.6H2O (0.23 mmol) in 10 mL of acetonitrile was added dropwise at room temperature. The reaction mixture was then stirred and heated to reflux for 3 hours.,Magnetic properties'
_exptl_crystal_recrystallization_method 'Diethyl ether vapour diffusion.'
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            170538
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.256
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'MX1 beamline Australian Synchrotron'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'silicon double crystal monochromated radiation'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                21543
_reflns_number_total             27015
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.53(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1576
_refine_ls_number_reflns         27015
_refine_ls_number_restraints     377
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1245P)²+2.3933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1901
_refine_special_details          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.47(3)
 0.53(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 F00X-F03S
 2.28987 with sigma of 0.02
 F00X-F00V
 2.28987 with sigma of 0.02
 F00X-F03N
 2.28987 with sigma of 0.02
 F03N-F03S
 2.28987 with sigma of 0.02
 F03N-F00V
 2.28987 with sigma of 0.02
 F03S-F00V
 2.28987 with sigma of 0.02
 F0-B03L
 1.40225 with sigma of 0.02
 F00X-B03T \\sim F00Y-B03T
 with sigma of 0.02
 F03N-B03T \\sim F03O-B03T
 with sigma of 0.02
 F03S-B03T \\sim F03T-B03T
 with sigma of 0.02
4. Restrained angles
 N03S-C4AA-C3AA
 fixed at 180 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(C03D) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N03S) \\sim Ueq, Uanis(F03T) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
6. Rigid body (RIGU) restrains
 C7C, C8C, C9C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11C, C12C, C13C, C14C, C15C, C16C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, C7, C8, C9, C10, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C14, C15, C16, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22C, C21C, C20C, C19C, C18C, C17C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28C, C27C, C4, C3, C2, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27C, C28C, C23C, C24C, C25C, C26C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5C, C6C, C7C1, C8C1, C9C1, C10C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5C, C6C, C7C, C8C, C9C, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F03O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F03N, F00X, F03S, B03T, F00V
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F00V, F03T, F00Y, F03O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F00M, F03H, F0, F0AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F00M, F032, F03G, F03M
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4AA, N03S, C3AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C04C, C03D, N048
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32B, S2B, C31B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, S1A, C2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=
 Sof(H16)=Sof(C17)=1-FVAR(1)
 Fixed Sof: F00X(0.5) O7C(0.5) C23C(0.6) C24C(0.6) H24C(0.6) C25C(0.6)
 H25C(0.6) C26C(0.6) F032(0.75) O03A(0.5) C03D(0.5) F03G(0.75) C10C(0.5)
 C9C1(0.5) H9C1(0.5) C8C1(0.5) H8C1(0.5) C7C1(0.5) C9C(0.5) H9C(0.5) C8C(0.5)
 H8C(0.5) C7C(0.5) H6C(0.5) H6CA(0.5) H5C(0.5) H5CA(0.5) C1(0.5) F03M(0.25)
 F03N(0.75) F03S(0.5) N048(0.5) C04C(0.5) H04A(0.5) H04B(0.5) H04C(0.5)
 C17C(0.5) C22C(0.5) H22C(0.5) C21C(0.5) H21C(0.5) C20C(0.5) C19C(0.5)
 H19C(0.5) C18C(0.5) H18C(0.5) C13C(0.6) H13C(0.6) C14C(0.6) C15C(0.6)
 H15C(0.6) C16C(0.6) H16C(0.6) C11C(0.6) C12C(0.6) H12C(0.6) C2(0.4) H2(0.4)
 C3(0.4) H3(0.4) C4(0.4) H27C(0.6) H27D(0.4) H28C(0.6) H28D(0.4) C5(0.4)
 C6(0.4) H6(0.4) C7(0.4) H7(0.4) C8(0.4) C9(0.4) H9(0.4) C10(0.4) H10(0.4)
 C11(0.4) O8C1(0.5) O7C1(0.5) F03O(0.5) F03T(0.25) F00Y(0.5) F03H(0.25)
 F0AA(0.5) F0(0.5) C3AA(0.5) N03S(0.5) C4AA(0.5) O1(0.25)
8.a Aromatic/amide H refined with riding coordinates:
 C29C(H29C), C15A(H15A), C13B(H13B), C31C(H31C), C4A(H4A), C25A(H25A),
 C32A(H32A), C29A(H29A), C16A(H16A), C12B(H12B), C22A(H22A), C19A(H19A),
 C22B(H22B), C13A(H13A), C24A(H24A), C7B(H7B), C31B(H31B), C6B(H6B), C25B(H25B),
  C9B(H9B), C31A(H31A), C27A(H27A), C19B(H19B), C21B(H21B), C21A(H21A),
 C6A(H6A), C1C(H1C), C7A(H7A), C18A(H18A), C15B(H15B), C27B(H27B), C32C(H32C),
 C28A(H28A), C24C(H24C), C25C(H25C), C12A(H12A), C16B(H16B), C28B(H28B),
 C32B(H32B), C10B(H10B), C1A(H1A), C29B(H29B), C9A(H9A), C4C(H4C), C4B(H4B),
 C18B(H18B), C24B(H24B), C1B(H1B), C2C(H2C), C10A(H10A), C2A(H2A), C9C1(H9C1),
 C8C1(H8C1), C9C(H9C), C8C(H8C), C6C(H6C), C6C(H6CA), C5C(H5C), C5C(H5CA),
 C2B(H2B), C22C(H22C), C21C(H21C), C19C(H19C), C18C(H18C), C13C(H13C),
 C15C(H15C), C16C(H16C), C12C(H12C), C2(H2), C3(H3), C27C(H27C), C27C(H27D),
 C28C(H28C), C28C(H28D), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16)
8.b Fitted hexagon refined as free rotating group:
 C9C(C8C,C7C,C6C,C5C,C1), C17C(C22C,C21C,C20C,C19C,C18C), C13C(C14C,C15C,C16C,
 C11C,C12C), C2(C3,C4,C27C,C28C,C5), C6(C7,C8,C9,C10,C11), C12(C13,C14,C15,C16,
 C17)
8.c Idealised Me refined as rotating group:
 C02U(H02A,H02B,H02C), C03Y(H03A,H03B,H03C), C04C(H04A,H04B,H04C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.36062(4) 0.40899(3) 0.40809(4) 0.0345(2) Uani 1 1 d . . . . .
Fe02 Fe 0.36033(4) 1.09122(3) 0.59586(4) 0.0346(2) Uani 1 1 d . . . . .
S7C S 0.51469(10) 0.31057(7) 0.50133(16) 0.0668(7) Uani 1 1 d . . . . .
S8C S 0.51427(11) 1.18970(7) 0.50127(16) 0.0719(7) Uani 1 1 d . . . . .
S1B S 0.40903(11) 0.33134(8) 0.21517(12) 0.0640(5) Uani 1 1 d . . . . .
S2A S 0.40969(12) 1.16829(9) 0.78810(12) 0.0676(6) Uani 1 1 d . . . . .
S2B S 0.20388(9) 1.20799(8) 0.56949(16) 0.0707(8) Uani 1 1 d . U . . .
S1A S 0.20378(11) 0.29165(7) 0.43196(15) 0.0667(6) Uani 1 1 d . U . . .
N9C N 0.3467(2) 1.06772(18) 0.5019(4) 0.0421(13) Uani 1 1 d . . . . .
O1B O 0.5558(2) 0.60346(18) 0.5294(4) 0.0564(15) Uani 1 1 d . . . . .
N2A N 0.2815(3) 0.4483(2) 0.3712(4) 0.0463(14) Uani 1 1 d . . . . .
F00C F 0.3627(3) 0.3308(2) 0.6729(3) 0.0764(16) Uani 1 1 d . . . . .
O2B O 0.2715(3) 0.86068(18) 0.7172(4) 0.076(2) Uani 1 1 d . . . . .
F00E F 0.3624(3) 0.16816(17) 0.3328(3) 0.0739(16) Uani 1 1 d . . . . .
N1A N 0.2856(3) 0.36178(19) 0.4194(3) 0.0430(13) Uani 1 1 d . . . . .
F00G F 0.3976(2) 0.24384(15) 0.3682(3) 0.0700(14) Uani 1 1 d . . . . .
N10C N 0.4250(2) 1.13372(18) 0.5477(3) 0.0387(12) Uani 1 1 d . . . . .
O2A O 0.5553(2) 0.89626(17) 0.4772(4) 0.0602(17) Uani 1 1 d . . . . .
F00J F 0.3069(3) 0.2063(2) 0.4146(4) 0.097(2) Uani 1 1 d . . . . .
N4A N 0.3850(3) 1.1198(2) 0.6839(3) 0.0451(13) Uani 1 1 d . . . . .
N3A N 0.4397(2) 1.0478(2) 0.6204(3) 0.0427(13) Uani 1 1 d . . . . .
F00M F 0.4647(3) 1.0443(2) 0.3569(4) 0.096(2) Uani 1 1 d . U . . .
F00N F 0.2994(3) 0.2635(2) 0.6902(4) 0.098(2) Uani 1 1 d . . . . .
C29C C 0.3778(3) 1.0916(2) 0.4559(4) 0.0425(15) Uani 1 1 d . . . . .
H29C H 0.3705 1.0861 0.4095 0.051 Uiso 1 1 calc R . . . .
N7C N 0.4253(2) 0.36639(19) 0.4535(3) 0.0363(11) Uani 1 1 d . . . . .
N2B N 0.4407(3) 0.45236(19) 0.3818(3) 0.0422(13) Uani 1 1 d . . . . .
C15A C 0.3447(4) 0.7557(2) 0.3236(5) 0.0484(17) Uani 1 1 d . . . . .
H15A H 0.3409 0.7875 0.3066 0.058 Uiso 1 1 calc R . . . .
N4B N 0.2872(3) 1.13941(19) 0.5835(3) 0.0394(12) Uani 1 1 d . . . . .
N1B N 0.3843(3) 0.38017(19) 0.3202(3) 0.0447(13) Uani 1 1 d . . . . .
C11B C 0.5118(3) 0.6388(2) 0.5491(5) 0.0441(16) Uani 1 1 d . . . . .
F00V F 0.4648(3) 0.4559(2) 0.6438(3) 0.0877(17) Uani 1 1 d D U . . .
C13B C 0.4958(3) 0.7223(2) 0.5779(4) 0.0391(15) Uani 1 1 d . . . . .
H13B H 0.5138 0.7540 0.5817 0.047 Uiso 1 1 calc R . . . .
F00X F 0.5677(7) 0.4857(5) 0.6794(8) 0.091(4) Uani 0.5 1 d D U P A 1
C8B C 0.5268(3) 0.5670(2) 0.4921(5) 0.0487(18) Uani 1 1 d . . . . .
O1A O 0.2722(3) 0.63946(17) 0.2852(4) 0.072(2) Uani 1 1 d . . . . .
C30C C 0.4245(3) 1.1274(2) 0.4806(4) 0.0386(14) Uani 1 1 d . . . . .
C31C C 0.4682(4) 1.1550(3) 0.4473(5) 0.0547(19) Uani 1 1 d . . . . .
H31C H 0.4732 1.1553 0.4000 0.066 Uiso 1 1 calc R . . . .
N8C N 0.3456(2) 0.43293(17) 0.5022(3) 0.0373(12) Uani 1 1 d . . . . .
C17A C 0.4298(3) 0.7860(2) 0.4058(4) 0.0417(14) Uani 1 1 d . . . . .
C8A C 0.2743(4) 0.5904(3) 0.3054(5) 0.064(3) Uani 1 1 d . . . . .
C4A C 0.2239(3) 0.4270(2) 0.3739(4) 0.0469(17) Uani 1 1 d . . . . .
H4A H 0.1833 0.4432 0.3612 0.056 Uiso 1 1 calc R . . . .
C25A C 0.4974(3) 1.0171(2) 0.5220(4) 0.0396(15) Uani 1 1 d . . . . .
H25A H 0.4975 1.0488 0.5045 0.048 Uiso 1 1 calc R . . . .
C26A C 0.4708(3) 1.0092(2) 0.5816(4) 0.0466(17) Uani 1 1 d . . . . .
C32A C 0.3640(4) 1.1576(3) 0.7167(4) 0.0462(16) Uani 1 1 d . . . . .
H32A H 0.3272 1.1772 0.7024 0.055 Uiso 1 1 calc R . . . .
C17B C 0.3885(3) 0.7530(2) 0.6261(4) 0.0436(17) Uani 1 1 d . . . . .
C29A C 0.4688(4) 1.0586(3) 0.6783(5) 0.057(2) Uani 1 1 d . . . . .
H29A H 0.5063 1.0408 0.6951 0.068 Uiso 1 1 calc R . . . .
C16A C 0.3074(4) 0.7198(3) 0.2947(5) 0.0546(19) Uani 1 1 d . . . . .
H16A H 0.2777 0.7268 0.2586 0.066 Uiso 1 1 calc R . . . .
F01E F 0.3947(4) 0.25730(19) 0.6366(5) 0.108(2) Uani 1 1 d . . . . .
N3B N 0.2813(3) 1.05198(19) 0.6314(3) 0.0429(13) Uani 1 1 d . . . . .
C30B C 0.2249(3) 1.1222(2) 0.6041(4) 0.0437(15) Uani 1 1 d . . . . .
C26B C 0.2798(4) 1.0027(2) 0.6524(4) 0.0497(17) Uani 1 1 d . . . . .
F01I F 0.3011(4) 0.2350(2) 0.3097(4) 0.106(2) Uani 1 1 d . . . . .
C3C C 0.4231(3) 0.3717(2) 0.5235(4) 0.0408(15) Uani 1 1 d . . . . .
C12B C 0.5366(3) 0.6865(2) 0.5525(4) 0.0438(16) Uani 1 1 d . . . . .
H12B H 0.5811 0.6938 0.5373 0.053 Uiso 1 1 calc R . . . .
C30A C 0.4414(4) 1.0973(3) 0.7135(4) 0.0536(18) Uani 1 1 d . . . . .
C22A C 0.4044(3) 0.8325(2) 0.4106(5) 0.0480(16) Uani 1 1 d . . . . .
H22A H 0.3592 0.8389 0.3966 0.058 Uiso 1 1 calc R . . . .
C5B C 0.4702(3) 0.4914(2) 0.4183(4) 0.0437(15) Uani 1 1 d . . . . .
C19A C 0.5376(3) 0.8151(2) 0.4512(4) 0.0436(15) Uani 1 1 d . . . . .
H19A H 0.5828 0.8092 0.4655 0.052 Uiso 1 1 calc R . . . .
C11A C 0.3133(3) 0.6744(2) 0.3181(5) 0.0540(19) Uani 1 1 d . . . . .
C22B C 0.3926(3) 0.7999(2) 0.6027(4) 0.0416(14) Uani 1 1 d . . . . .
H22B H 0.4212 0.8071 0.5657 0.050 Uiso 1 1 calc R . . . .
C13A C 0.3926(3) 0.6989(2) 0.3998(4) 0.0481(17) Uani 1 1 d . . . . .
H13A H 0.4222 0.6919 0.4361 0.058 Uiso 1 1 calc R . . . .
C24A C 0.5263(3) 0.9787(2) 0.4828(4) 0.0410(14) Uani 1 1 d . . . . .
H24A H 0.5441 0.9838 0.4392 0.049 Uiso 1 1 calc R . . . .
C7B C 0.5253(3) 0.5198(2) 0.5172(4) 0.0476(16) Uani 1 1 d . . . . .
H7B H 0.5448 0.5139 0.5599 0.057 Uiso 1 1 calc R . . . .
C31B C 0.1737(4) 1.1542(2) 0.6018(5) 0.057(2) Uani 1 1 d . U . . .
H31B H 0.1283 1.1483 0.6158 0.068 Uiso 1 1 calc R . . . .
C6B C 0.4982(3) 0.4830(2) 0.4843(4) 0.0445(16) Uani 1 1 d . . . . .
H6B H 0.4971 0.4517 0.5037 0.053 Uiso 1 1 calc R . . . .
C25B C 0.2256(4) 0.9721(2) 0.6299(6) 0.063(2) Uani 1 1 d . . . . .
H25B H 0.1916 0.9839 0.6004 0.075 Uiso 1 1 calc R . . . .
C14A C 0.3879(3) 0.74689(19) 0.3769(4) 0.0396(16) Uani 1 1 d . . . . .
C9B C 0.4995(4) 0.5749(3) 0.4284(5) 0.065(3) Uani 1 1 d . . . . .
H9B H 0.4973 0.6065 0.4104 0.078 Uiso 1 1 calc R . . . .
F01Z F 0.3092(3) 0.2930(2) 0.5857(4) 0.0930(19) Uani 1 1 d . . . . .
C31A C 0.4595(5) 1.1209(4) 0.7719(4) 0.068(2) Uani 1 1 d . . . . .
H31A H 0.4961 1.1113 0.7997 0.082 Uiso 1 1 calc R . . . .
C27A C 0.4715(4) 0.9623(3) 0.6114(5) 0.062(2) Uani 1 1 d . . . . .
H27A H 0.4510 0.9565 0.6537 0.074 Uiso 1 1 calc R . . . .
C19B C 0.3059(3) 0.7804(2) 0.7096(5) 0.0518(19) Uani 1 1 d . . . . .
H19B H 0.2757 0.7731 0.7453 0.062 Uiso 1 1 calc R . . . .
C21B C 0.3550(3) 0.8371(3) 0.6329(5) 0.054(2) Uani 1 1 d . . . . .
H21B H 0.3591 0.8690 0.6160 0.065 Uiso 1 1 calc R . . . .
C21A C 0.4450(3) 0.8707(3) 0.4362(5) 0.056(2) Uani 1 1 d . . . . .
H21A H 0.4274 0.9024 0.4404 0.067 Uiso 1 1 calc R . . . .
C6A C 0.3271(4) 0.5145(3) 0.3055(4) 0.056(2) Uani 1 1 d . . . . .
H6A H 0.3621 0.4942 0.2892 0.067 Uiso 1 1 calc R . . . .
C1C C 0.4703(3) 0.3348(2) 0.4366(5) 0.053(2) Uani 1 1 d . . . . .
H1C H 0.4781 0.3259 0.3913 0.063 Uiso 1 1 calc R . . . .
C7A C 0.3231(4) 0.5625(2) 0.2866(5) 0.060(2) Uani 1 1 d . . . . .
H7A H 0.3576 0.5753 0.2586 0.072 Uiso 1 1 calc R . . . .
C18A C 0.4979(3) 0.7775(3) 0.4265(4) 0.0469(17) Uani 1 1 d . . . . .
H18A H 0.5165 0.7460 0.4235 0.056 Uiso 1 1 calc R . . . .
C5A C 0.2782(4) 0.4974(2) 0.3491(4) 0.0500(19) Uani 1 1 d . . . . .
C14B C 0.4304(3) 0.7141(2) 0.5978(4) 0.0428(15) Uani 1 1 d . . . . .
C15B C 0.4064(3) 0.6672(2) 0.5920(5) 0.056(2) Uani 1 1 d . . . . .
H15B H 0.3606 0.6605 0.6038 0.067 Uiso 1 1 calc R . . . .
C3A C 0.2223(3) 0.3769(2) 0.3973(4) 0.0469(17) Uani 1 1 d . . . . .
C27B C 0.3276(4) 0.9859(2) 0.6975(4) 0.0501(18) Uani 1 1 d . . . . .
H27B H 0.3609 1.0075 0.7143 0.060 Uiso 1 1 calc R . . . .
O7C O 0.1896(7) 0.5947(5) 0.5759(8) 0.053(3) Uani 0.5 1 d . . P B 2
C32C C 0.4707(3) 1.1658(2) 0.5670(5) 0.0496(17) Uani 1 1 d . . . . .
H32C H 0.4784 1.1745 0.6124 0.060 Uiso 1 1 calc R . . . .
C28A C 0.5035(4) 0.9256(3) 0.5757(6) 0.062(2) Uani 1 1 d . . . . .
H28A H 0.5092 0.8946 0.5949 0.075 Uiso 1 1 calc R . . . .
C23C C 0.2281(6) 0.9444(4) 0.4527(7) 0.053(3) Uani 0.6 1 d . U P C 1
C24C C 0.2972(5) 0.9380(4) 0.4731(9) 0.072(4) Uani 0.6 1 d . U P C 1
H24C H 0.3169 0.9068 0.4742 0.086 Uiso 0.6 1 calc R . P C 1
C25C C 0.3341(5) 0.9771(4) 0.4908(9) 0.062(4) Uani 0.6 1 d . U P C 1
H25C H 0.3794 0.9735 0.5064 0.075 Uiso 0.6 1 calc R . P C 1
C26C C 0.3039(5) 1.0241(4) 0.4858(7) 0.038(3) Uani 0.6 1 d . U P C 1
C12A C 0.3560(3) 0.6623(2) 0.3718(4) 0.0454(16) Uani 1 1 d . . . . .
H12A H 0.3594 0.6302 0.3879 0.054 Uiso 1 1 calc R . . . .
C16B C 0.4467(3) 0.6303(2) 0.5696(5) 0.055(2) Uani 1 1 d . . . . .
H16B H 0.4293 0.5984 0.5684 0.067 Uiso 1 1 calc R . . . .
C28B C 0.3283(4) 0.9383(3) 0.7188(4) 0.0557(18) Uani 1 1 d . . . . .
H28B H 0.3620 0.9268 0.7488 0.067 Uiso 1 1 calc R . . . .
C20B C 0.3123(4) 0.8286(2) 0.6868(4) 0.0522(19) Uani 1 1 d . . . . .
C32B C 0.2794(4) 1.1830(3) 0.5643(4) 0.0551(19) Uani 1 1 d . U . . .
H32B H 0.3168 1.2007 0.5473 0.066 Uiso 1 1 calc R . . . .
C23A C 0.5264(3) 0.9350(3) 0.5126(5) 0.0515(19) Uani 1 1 d . . . . .
C10B C 0.4754(4) 0.5357(3) 0.3915(5) 0.061(2) Uani 1 1 d . . . . .
H10B H 0.4624 0.5405 0.3461 0.074 Uiso 1 1 calc R . . . .
N02R N 0.5640(4) 0.2524(2) 0.6442(5) 0.075(2) Uani 1 1 d . . . . .
C02S C 0.5364(5) 0.2289(3) 0.3110(6) 0.074(3) Uani 1 1 d . . . . .
C1A C 0.2857(3) 0.3161(2) 0.4407(5) 0.0511(19) Uani 1 1 d . U . . .
H1A H 0.3241 0.2995 0.4578 0.061 Uiso 1 1 calc R . . . .
C02U C 0.5076(5) 0.2034(4) 0.2564(7) 0.086(3) Uani 1 1 d . . . . .
H02A H 0.5166 0.2208 0.2147 0.129 Uiso 1 1 calc GR . . . .
H02B H 0.4584 0.2005 0.2630 0.129 Uiso 1 1 calc GR . . . .
H02C H 0.5278 0.1712 0.2538 0.129 Uiso 1 1 calc GR . . . .
C02V C 0.5391(4) 0.2726(3) 0.6872(5) 0.060(2) Uani 1 1 d . . . . .
C3B C 0.4385(4) 0.4015(3) 0.2882(4) 0.0550(19) Uani 1 1 d . . . . .
N02X N 0.5601(6) 0.2458(3) 0.3583(6) 0.096(3) Uani 1 1 d . . . . .
C29B C 0.2228(4) 1.0753(3) 0.6293(4) 0.0512(18) Uani 1 1 d . . . . .
H29B H 0.1817 1.0610 0.6441 0.061 Uiso 1 1 calc R . . . .
C9A C 0.2259(4) 0.5733(3) 0.3482(7) 0.080(3) Uani 1 1 d . . . . .
H9A H 0.1899 0.5936 0.3627 0.095 Uiso 1 1 calc R . . . .
C4C C 0.3774(3) 0.4087(2) 0.5463(4) 0.0410(15) Uani 1 1 d . . . . .
H4C H 0.3712 0.4148 0.5927 0.049 Uiso 1 1 calc R . . . .
C20A C 0.5113(3) 0.8599(2) 0.4547(5) 0.0471(17) Uani 1 1 d . . . . .
F032 F 0.5631(5) 1.0742(4) 0.3734(9) 0.163(7) Uani 0.75 1 d . U P D 1
C4B C 0.4687(4) 0.4423(3) 0.3275(4) 0.0526(18) Uani 1 1 d . . . . .
H4B H 0.5071 0.4596 0.3118 0.063 Uiso 1 1 calc R . . . .
C18B C 0.3437(4) 0.7437(2) 0.6799(4) 0.0485(17) Uani 1 1 d . . . . .
H18B H 0.3393 0.7117 0.6962 0.058 Uiso 1 1 calc R . . . .
C24B C 0.2243(4) 0.9237(3) 0.6528(6) 0.073(3) Uani 1 1 d . . . . .
H24B H 0.1883 0.9029 0.6403 0.087 Uiso 1 1 calc R . . . .
C1B C 0.3636(4) 0.3422(3) 0.2854(5) 0.0534(19) Uani 1 1 d . . . . .
H1B H 0.3264 0.3228 0.2989 0.064 Uiso 1 1 calc R . . . .
C2C C 0.4709(4) 0.3442(2) 0.5577(5) 0.060(2) Uani 1 1 d . . . . .
H2C H 0.4780 0.3443 0.6048 0.072 Uiso 1 1 calc R . . . .
O03A O 0.1873(6) 0.9224(5) 0.3887(9) 0.067(4) Uani 0.5 1 d . . P B 2
C10A C 0.2294(4) 0.5266(3) 0.3703(6) 0.075(3) Uani 1 1 d . . . . .
H10A H 0.1965 0.5149 0.4011 0.089 Uiso 1 1 calc R . . . .
C03D C 0.6377(5) 1.1213(4) 0.6300(9) 0.046(3) Uani 0.5 1 d . U P . .
C2A C 0.1724(4) 0.3439(3) 0.4036(6) 0.060(2) Uani 1 1 d . U . . .
H2A H 0.1260 0.3495 0.3933 0.072 Uiso 1 1 calc R . . . .
C23B C 0.2762(4) 0.9073(2) 0.6937(5) 0.061(2) Uani 1 1 d . . . . .
F03G F 0.5553(5) 1.0137(3) 0.3064(6) 0.106(4) Uani 0.75 1 d . U P D 1
C10C C 0.3057(7) 0.4683(6) 0.5330(10) 0.040(4) Uani 0.5 1 d . U P C 1
C9C1 C 0.3338(5) 0.5075(5) 0.5574(9) 0.052(4) Uani 0.5 1 d . U P C 1
H9C1 H 0.3817 0.5109 0.5557 0.062 Uiso 0.5 1 calc R . P C 1
C8C1 C 0.2955(6) 0.5437(4) 0.5853(8) 0.055(4) Uani 0.5 1 d . U P C 1
H8C1 H 0.3166 0.5720 0.6023 0.066 Uiso 0.5 1 calc R . P C 1
C7C1 C 0.2272(6) 0.5383(5) 0.5881(8) 0.049(3) Uani 0.5 1 d . U P C 1
C9C C 0.3308(3) 0.5199(3) 0.5166(8) 0.061(5) Uani 0.5 1 d . U P B 2
H9C H 0.3764 0.5245 0.5026 0.074 Uiso 0.5 1 calc R . P B 2
C8C C 0.2924(4) 0.5590(2) 0.5379(7) 0.069(5) Uani 0.5 1 d G U P B 2
H8C H 0.3119 0.5903 0.5384 0.083 Uiso 0.5 1 calc R . P B 2
C7C C 0.2256(3) 0.55234(18) 0.5585(5) 0.055(4) Uani 0.5 1 d G U P B 2
C6C C 0.1972(2) 0.5065(2) 0.5578(4) 0.060(2) Uani 1 1 d G U . . .
H6C H 0.1499 0.5085 0.5492 0.072 Uiso 0.5 1 calc R . P C 1
H6CA H 0.1516 0.5020 0.5718 0.072 Uiso 0.5 1 calc R . P C 2
C5C C 0.2356(2) 0.46741(16) 0.5365(4) 0.0477(17) Uani 1 1 d G U . . .
H5C H 0.2126 0.4388 0.5238 0.057 Uiso 0.5 1 calc R . P C 1
H5CA H 0.2162 0.4361 0.5360 0.057 Uiso 0.5 1 calc R . P C 2
C1 C 0.3024(3) 0.4741(2) 0.5159(6) 0.039(4) Uani 0.5 1 d G U P B 2
C2B C 0.4598(4) 0.3814(3) 0.2309(5) 0.066(2) Uani 1 1 d . . . . .
H2B H 0.4961 0.3925 0.2037 0.079 Uiso 1 1 calc R . . . .
B03L B 0.5222(7) 1.0539(3) 0.3257(5) 0.072(3) Uani 1 1 d D . . . .
F03M F 0.5122(10) 1.0455(11) 0.2584(9) 0.078(7) Uani 0.25 1 d . U P D 1
F03N F 0.5577(4) 0.4070(3) 0.6587(7) 0.122(4) Uani 0.75 1 d D U P A 1
B03O B 0.3390(5) 0.2113(4) 0.3547(7) 0.082(4) Uani 1 1 d . . . . .
F03S F 0.5031(7) 0.4380(7) 0.7452(6) 0.099(5) Uani 0.5 1 d D U P A 1
B03T B 0.5240(5) 0.4467(4) 0.6800(6) 0.067(2) Uani 1 1 d D U . . .
C03Y C 0.5054(5) 0.2965(3) 0.7443(5) 0.079(3) Uani 1 1 d . . . . .
H03A H 0.4742 0.3211 0.7276 0.119 Uiso 1 1 calc GR . . . .
H03B H 0.5398 0.3116 0.7730 0.119 Uiso 1 1 calc GR . . . .
H03C H 0.4801 0.2725 0.7703 0.119 Uiso 1 1 calc GR . . . .
B041 B 0.3423(4) 0.2855(3) 0.6465(5) 0.058(2) Uani 1 1 d . . . . .
N048 N 0.6070(6) 1.0976(6) 0.5997(12) 0.092(6) Uani 0.5 1 d . U P . .
C04C C 0.6767(12) 1.1505(7) 0.6750(13) 0.094(6) Uani 0.5 1 d . U P . .
H04A H 0.7152 1.1646 0.6509 0.141 Uiso 0.5 1 calc GR . P . .
H04B H 0.6935 1.1306 0.7119 0.141 Uiso 0.5 1 calc GR . P . .
H04C H 0.6480 1.1763 0.6929 0.141 Uiso 0.5 1 calc GR . P . .
C17C C 0.2014(5) 0.7828(3) 0.4686(7) 0.049(3) Uani 0.5 1 d . U P B 2
C22C C 0.1777(5) 0.7909(3) 0.4040(6) 0.054(3) Uani 0.5 1 d G U P B 2
H22C H 0.1636 0.7645 0.3770 0.065 Uiso 0.5 1 calc R . P B 2
C21C C 0.1746(5) 0.8375(4) 0.3789(6) 0.064(4) Uani 0.5 1 d G U P B 2
H21C H 0.1585 0.8430 0.3347 0.077 Uiso 0.5 1 calc R . P B 2
C20C C 0.1953(5) 0.8760(3) 0.4184(7) 0.064(4) Uani 0.5 1 d G U P B 2
C19C C 0.2189(5) 0.8679(3) 0.4830(7) 0.060(4) Uani 0.5 1 d G U P B 2
H19C H 0.2330 0.8942 0.5100 0.072 Uiso 0.5 1 calc R . P B 2
C18C C 0.2220(5) 0.8213(4) 0.5081(6) 0.065(4) Uani 0.5 1 d G U P B 2
H18C H 0.2381 0.8158 0.5522 0.078 Uiso 0.5 1 calc R . P B 2
C13C C 0.2225(4) 0.6793(4) 0.4947(6) 0.067(4) Uani 0.6 1 d . U P C 1
H13C H 0.2388 0.6848 0.4506 0.081 Uiso 0.6 1 calc R . P C 1
C14C C 0.2018(4) 0.7178(3) 0.5342(7) 0.066(4) Uani 0.6 1 d G U P C 1
C15C C 0.1780(5) 0.7097(3) 0.5988(6) 0.073(4) Uani 0.6 1 d G U P C 1
H15C H 0.1638 0.7360 0.6257 0.087 Uiso 0.6 1 calc R . P C 1
C16C C 0.1749(5) 0.6631(4) 0.6239(6) 0.071(4) Uani 0.6 1 d G U P C 1
H16C H 0.1587 0.6575 0.6680 0.085 Uiso 0.6 1 calc R . P C 1
C11C C 0.1957(5) 0.6246(3) 0.5844(6) 0.066(4) Uani 0.6 1 d G U P C 1
C12C C 0.2195(5) 0.6327(3) 0.5199(6) 0.074(4) Uani 0.6 1 d G U P C 1
H12C H 0.2336 0.6063 0.4929 0.088 Uiso 0.6 1 calc R . P C 1
C2 C 0.2996(3) 0.9528(3) 0.4161(8) 0.067(7) Uani 0.4 1 d . U P B 2
H2 H 0.3216 0.9251 0.3984 0.081 Uiso 0.4 1 calc R . P B 2
C3 C 0.3380(2) 0.9911(3) 0.4399(8) 0.052(5) Uani 0.4 1 d G U P B 2
H3 H 0.3862 0.9897 0.4385 0.062 Uiso 0.4 1 calc R . P B 2
C4 C 0.3059(2) 1.0317(2) 0.4657(6) 0.037(4) Uani 0.4 1 d G U P B 2
C27C C 0.2354(2) 1.03382(17) 0.4677(3) 0.0450(15) Uani 1 1 d G U . . .
H27C H 0.2167 1.0652 0.4717 0.054 Uiso 0.6 1 calc R . P C 1
H27D H 0.2134 1.0615 0.4853 0.054 Uiso 0.4 1 calc R . P C 2
C28C C 0.1970(2) 0.9955(2) 0.4439(4) 0.0551(19) Uani 1 1 d G U . . .
H28C H 0.1540 1.0002 0.4234 0.066 Uiso 0.6 1 calc R . P C 1
H28D H 0.1488 0.9969 0.4453 0.066 Uiso 0.4 1 calc R . P C 2
C5 C 0.2291(3) 0.9550(2) 0.4181(6) 0.049(5) Uani 0.4 1 d G U P B 2
C6 C 0.2131(6) 0.6476(4) 0.4810(7) 0.046(4) Uani 0.4 1 d . U P B 2
H6 H 0.2213 0.6211 0.4520 0.056 Uiso 0.4 1 calc R . P B 2
C7 C 0.2148(6) 0.6943(4) 0.4560(6) 0.046(4) Uani 0.4 1 d G U P B 2
H7 H 0.2241 0.6997 0.4099 0.055 Uiso 0.4 1 calc R . P B 2
C8 C 0.2028(6) 0.7331(3) 0.4984(7) 0.046(4) Uani 0.4 1 d G U P B 2
C9 C 0.1891(7) 0.7252(4) 0.5658(7) 0.052(4) Uani 0.4 1 d G U P B 2
H9 H 0.1809 0.7517 0.5948 0.062 Uiso 0.4 1 calc R . P B 2
C10 C 0.1875(7) 0.6785(5) 0.5908(6) 0.052(4) Uani 0.4 1 d G U P B 2
H10 H 0.1781 0.6731 0.6369 0.062 Uiso 0.4 1 calc R . P B 2
C11 C 0.1994(6) 0.6397(4) 0.5484(7) 0.045(4) Uani 0.4 1 d G U P B 2
C12 C 0.1846(5) 0.7752(3) 0.4396(6) 0.058(3) Uani 0.544(6) 1 d . U P C 1
H12 H 0.1748 0.7487 0.4111 0.070 Uiso 0.544(6) 1 calc R . P C 1
C13 C 0.1815(5) 0.8218(4) 0.4147(5) 0.062(3) Uani 0.544(6) 1 d G U P C 1
H13 H 0.1696 0.8273 0.3692 0.074 Uiso 0.544(6) 1 calc R . P C 1
C14 C 0.1958(5) 0.8606(3) 0.4564(6) 0.055(3) Uani 0.544(6) 1 d G U P C 1
C15 C 0.2133(5) 0.8527(3) 0.5229(6) 0.060(4) Uani 0.544(6) 1 d G U P C 1
H15 H 0.2231 0.8792 0.5514 0.072 Uiso 0.544(6) 1 calc R . P C 1
C16 C 0.2164(5) 0.8060(4) 0.5478(6) 0.064(4) Uani 0.544(6) 1 d G U P C 1
H16 H 0.2284 0.8006 0.5933 0.077 Uiso 0.544(6) 1 calc R . P C 1
C17 C 0.2021(5) 0.7672(3) 0.5061(6) 0.052(3) Uani 0.544(6) 1 d G U P C 1
O8C1 O 0.1874(6) 0.9079(4) 0.4280(10) 0.065(4) Uani 0.5 1 d . . P C 1
O7C1 O 0.1864(6) 0.5792(4) 0.6088(10) 0.063(4) Uani 0.5 1 d . . P C 1
F03O F 0.5582(8) 0.4355(6) 0.6274(7) 0.128(6) Uani 0.5 1 d D U P A 2
F03T F 0.5108(15) 0.4127(6) 0.7300(12) 0.083(8) Uani 0.25 1 d D U P A 2
F00Y F 0.5491(10) 0.4866(6) 0.7096(8) 0.103(5) Uani 0.5 1 d D U P A 2
F03H F 0.5786(9) 1.0211(8) 0.3454(13) 0.075(7) Uani 0.25 1 d . U P D 2
F0AA F 0.5060(8) 1.0779(5) 0.2681(8) 0.093(4) Uani 0.5 1 d . U P D 2
F0 F 0.5460(11) 1.1005(4) 0.3074(15) 0.174(11) Uani 0.5 1 d D U P D 2
C3AA C 0.1803(10) 0.1556(6) 0.3478(16) 0.109(9) Uani 0.5 1 d . U P E 2
N03S N 0.0989(5) 0.1021(5) 0.4035(12) 0.085(5) Uani 0.5 1 d . U P E 2
C4AA C 0.1321(6) 0.1249(5) 0.3743(10) 0.049(3) Uani 0.5 1 d . U P E 2
O1 O 0.5922(7) 1.0532(5) 0.7938(7) 0.048(3) Uiso 0.25 1 d . . P . .


_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 N2A 2.039(6) . ?
Fe01 N1A 1.989(6) . ?
Fe01 N7C 1.961(6) . ?
Fe01 N2B 2.053(5) . ?
Fe01 N1B 1.985(7) . ?
Fe01 N8C 2.014(6) . ?
Fe02 N9C 2.004(7) . ?
Fe02 N10C 1.985(5) . ?
Fe02 N4A 1.990(7) . ?
Fe02 N3A 2.033(5) . ?
Fe02 N4B 1.982(5) . ?
Fe02 N3B 2.028(6) . ?
S7C C1C 1.699(9) . ?
S7C C2C 1.698(10) . ?
S8C C31C 1.707(9) . ?
S8C C32C 1.702(9) . ?
S1B C1B 1.691(10) . ?
S1B C2B 1.742(9) . ?
S2A C32A 1.711(8) . ?
S2A C31A 1.672(10) . ?
S2B C31B 1.733(7) . ?
S2B C32B 1.644(8) . ?
S1A C1A 1.759(6) . ?
S1A C2A 1.676(8) . ?
N9C C29C 1.289(9) . ?
N9C C26C 1.511(11) . ?
N9C C4 1.474(8) . ?
O1B C11B 1.368(8) . ?
O1B C8B 1.382(9) . ?
N2A C4A 1.281(8) . ?
N2A C5A 1.437(8) . ?
F00C B041 1.421(11) . ?
O2B C20B 1.344(9) . ?
O2B C23B 1.381(8) . ?
F00E B03O 1.356(13) . ?
N1A C3A 1.386(8) . ?
N1A C1A 1.338(8) . ?
F00G B03O 1.491(13) . ?
N10C C30C 1.351(10) . ?
N10C C32C 1.324(8) . ?
O2A C23A 1.408(9) . ?
O2A C20A 1.405(9) . ?
F00J B03O 1.361(13) . ?
N4A C32A 1.305(9) . ?
N4A C30A 1.404(9) . ?
N3A C26A 1.457(9) . ?
N3A C29A 1.326(11) . ?
F00M B03L 1.319(13) . ?
F00N B041 1.359(11) . ?
C29C C30C 1.442(9) . ?
N7C C3C 1.406(9) . ?
N7C C1C 1.292(8) . ?
N2B C5B 1.430(9) . ?
N2B C4B 1.247(10) . ?
C15A C16A 1.364(10) . ?
C15A C14A 1.384(11) . ?
N4B C30B 1.379(8) . ?
N4B C32B 1.279(8) . ?
N1B C3B 1.377(9) . ?
N1B C1B 1.326(10) . ?
C11B C12B 1.414(8) . ?
C11B C16B 1.365(9) . ?
F00V B03T 1.395(11) . ?
C13B C12B 1.376(9) . ?
C13B C14B 1.368(8) . ?
F00X B03T 1.382(14) . ?
C8B C7B 1.403(9) . ?
C8B C9B 1.399(13) . ?
O1A C8A 1.422(8) . ?
O1A C11A 1.424(9) . ?
C30C C31C 1.330(10) . ?
N8C C4C 1.273(9) . ?
N8C C10C 1.401(15) . ?
N8C C1 1.452(7) . ?
C17A C22A 1.388(8) . ?
C17A C14A 1.482(9) . ?
C17A C18A 1.424(9) . ?
C8A C7A 1.290(12) . ?
C8A C9A 1.367(14) . ?
C4A C3A 1.469(8) . ?
C25A C26A 1.318(11) . ?
C25A C24A 1.439(9) . ?
C26A C27A 1.431(9) . ?
C17B C22B 1.388(8) . ?
C17B C14B 1.470(10) . ?
C17B C18B 1.414(11) . ?
C29A C30A 1.393(12) . ?
C16A C11A 1.351(9) . ?
F01E B041 1.311(11) . ?
N3B C26B 1.432(8) . ?
N3B C29B 1.321(8) . ?
C30B C31B 1.345(9) . ?
C30B C29B 1.396(10) . ?
C26B C25B 1.436(11) . ?
C26B C27B 1.383(11) . ?
F01I B03O 1.340(12) . ?
C3C C4C 1.440(9) . ?
C3C C2C 1.390(10) . ?
C30A C31A 1.385(12) . ?
C22A C21A 1.424(9) . ?
C5B C6B 1.447(11) . ?
C5B C10B 1.347(10) . ?
C19A C18A 1.394(10) . ?
C19A C20A 1.349(8) . ?
C11A C12A 1.405(11) . ?
C22B C21B 1.407(10) . ?
C13A C14A 1.413(8) . ?
C13A C12A 1.366(9) . ?
C24A C23A 1.351(10) . ?
C7B C6B 1.328(10) . ?
C25B C24B 1.420(10) . ?
C9B C10B 1.395(12) . ?
F01Z B041 1.393(13) . ?
C27A C28A 1.396(12) . ?
C19B C20B 1.418(8) . ?
C19B C18B 1.395(10) . ?
C21B C20B 1.387(11) . ?
C21A C20A 1.390(8) . ?
C6A C7A 1.386(9) . ?
C6A C5A 1.381(12) . ?
C5A C10A 1.325(13) . ?
C14B C15B 1.394(8) . ?
C15B C16B 1.371(10) . ?
C3A C2A 1.350(9) . ?
C27B C28B 1.389(9) . ?
O7C C7C 1.417(14) . ?
O7C C11 1.379(15) . ?
C28A C23A 1.363(14) . ?
C23C C24C 1.431(14) . ?
C23C C28C 1.555(12) . ?
C23C O8C1 1.384(16) . ?
C24C C25C 1.354(13) . ?
C25C C26C 1.439(15) . ?
C26C C27C 1.421(12) . ?
C28B C23B 1.429(12) . ?
N02R C02V 1.135(13) . ?
C02S C02U 1.419(17) . ?
C02S N02X 1.154(16) . ?
C02V C03Y 1.478(15) . ?
C3B C4B 1.501(12) . ?
C3B C2B 1.341(12) . ?
C9A C10A 1.372(11) . ?
F032 B03L 1.369(18) . ?
C24B C23B 1.385(14) . ?
O03A C20C 1.426(15) . ?
O03A C5 1.357(13) . ?
C03D N048 1.08(2) . ?
C03D C04C 1.43(2) . ?
F03G B03L 1.348(12) . ?
C10C C9C1 1.315(18) . ?
C10C C5C 1.383(15) . ?
C9C1 C8C1 1.374(14) . ?
C8C1 C7C1 1.355(16) . ?
C7C1 C6C 1.222(15) . ?
C7C1 O7C1 1.453(17) . ?
C9C C8C 1.3900 . ?
C9C C1 1.3900 . ?
C8C C7C 1.3900 . ?
C7C C6C 1.3900 . ?
C6C C5C 1.3900 . ?
C5C C1 1.3900 . ?
B03L F03M 1.38(2) . ?
B03L F03H 1.49(2) . ?
B03L F0AA 1.367(16) . ?
B03L F0 1.425(13) . ?
F03N B03T 1.356(12) . ?
F03S B03T 1.387(16) . ?
B03T F03O 1.286(17) . ?
B03T F03T 1.40(2) . ?
B03T F00Y 1.350(15) . ?
C17C C22C 1.3900 . ?
C17C C18C 1.3900 . ?
C17C C8 1.503(12) . ?
C22C C21C 1.3900 . ?
C21C C20C 1.3900 . ?
C20C C19C 1.3900 . ?
C19C C18C 1.3900 . ?
C13C C14C 1.3900 . ?
C13C C12C 1.3900 . ?
C14C C15C 1.3900 . ?
C14C C17 1.484(11) . ?
C15C C16C 1.3900 . ?
C16C C11C 1.3900 . ?
C11C C12C 1.3900 . ?
C11C O7C1 1.362(15) . ?
C2 C3 1.3900 . ?
C2 C5 1.3900 . ?
C3 C4 1.3900 . ?
C4 C27C 1.3900 . ?
C27C C28C 1.3900 . ?
C28C C5 1.3900 . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 O8C1 1.440(15) . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C3AA C4AA 1.38(2) . ?
N03S C4AA 1.08(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A Fe01 N2B 100.4(2) . . ?
N1A Fe01 N2A 80.0(2) . . ?
N1A Fe01 N2B 170.7(3) . . ?
N1A Fe01 N8C 90.2(2) . . ?
N7C Fe01 N2A 170.4(2) . . ?
N7C Fe01 N1A 91.8(2) . . ?
N7C Fe01 N2B 88.5(2) . . ?
N7C Fe01 N1B 90.7(2) . . ?
N7C Fe01 N8C 82.1(2) . . ?
N1B Fe01 N2A 94.3(3) . . ?
N1B Fe01 N1A 90.5(2) . . ?
N1B Fe01 N2B 80.2(2) . . ?
N1B Fe01 N8C 172.9(2) . . ?
N8C Fe01 N2A 92.8(3) . . ?
N8C Fe01 N2B 99.1(2) . . ?
N9C Fe02 N3A 97.8(2) . . ?
N9C Fe02 N3B 92.8(2) . . ?
N10C Fe02 N9C 80.0(2) . . ?
N10C Fe02 N4A 91.9(3) . . ?
N10C Fe02 N3A 88.6(2) . . ?
N10C Fe02 N3B 168.9(3) . . ?
N4A Fe02 N9C 171.8(2) . . ?
N4A Fe02 N3A 80.6(2) . . ?
N4A Fe02 N3B 95.3(3) . . ?
N4B Fe02 N9C 90.3(2) . . ?
N4B Fe02 N10C 90.2(2) . . ?
N4B Fe02 N4A 91.0(2) . . ?
N4B Fe02 N3A 171.5(3) . . ?
N4B Fe02 N3B 81.3(2) . . ?
N3B Fe02 N3A 100.8(2) . . ?
C2C S7C C1C 91.4(4) . . ?
C32C S8C C31C 89.9(4) . . ?
C1B S1B C2B 90.6(4) . . ?
C31A S2A C32A 90.6(4) . . ?
C32B S2B C31B 88.2(4) . . ?
C2A S1A C1A 92.1(3) . . ?
C29C N9C Fe02 115.9(4) . . ?
C29C N9C C26C 121.7(8) . . ?
C29C N9C C4 105.0(7) . . ?
C26C N9C Fe02 122.4(6) . . ?
C4 N9C Fe02 139.0(6) . . ?
C11B O1B C8B 114.8(5) . . ?
C4A N2A Fe01 114.6(4) . . ?
C4A N2A C5A 114.2(6) . . ?
C5A N2A Fe01 130.9(4) . . ?
C20B O2B C23B 115.5(6) . . ?
C3A N1A Fe01 115.5(4) . . ?
C1A N1A Fe01 131.3(4) . . ?
C1A N1A C3A 113.0(5) . . ?
C30C N10C Fe02 113.5(5) . . ?
C32C N10C Fe02 134.1(6) . . ?
C32C N10C C30C 112.3(6) . . ?
C20A O2A C23A 117.5(5) . . ?
C32A N4A Fe02 133.4(5) . . ?
C32A N4A C30A 113.5(7) . . ?
C30A N4A Fe02 112.8(5) . . ?
C26A N3A Fe02 129.1(5) . . ?
C29A N3A Fe02 114.1(5) . . ?
C29A N3A C26A 116.6(6) . . ?
N9C C29C C30C 114.5(7) . . ?
C3C N7C Fe01 112.2(4) . . ?
C1C N7C Fe01 137.3(6) . . ?
C1C N7C C3C 110.6(7) . . ?
C5B N2B Fe01 128.8(5) . . ?
C4B N2B Fe01 115.5(5) . . ?
C4B N2B C5B 115.7(6) . . ?
C16A C15A C14A 121.8(6) . . ?
C30B N4B Fe02 112.0(4) . . ?
C32B N4B Fe02 139.8(5) . . ?
C32B N4B C30B 108.2(6) . . ?
C3B N1B Fe01 114.7(5) . . ?
C1B N1B Fe01 135.4(6) . . ?
C1B N1B C3B 109.7(7) . . ?
O1B C11B C12B 117.9(6) . . ?
C16B C11B O1B 123.8(6) . . ?
C16B C11B C12B 118.2(6) . . ?
C14B C13B C12B 122.4(6) . . ?
O1B C8B C7B 120.1(8) . . ?
O1B C8B C9B 122.3(7) . . ?
C9B C8B C7B 117.6(7) . . ?
C8A O1A C11A 120.3(6) . . ?
N10C C30C C29C 115.6(6) . . ?
C31C C30C N10C 114.7(7) . . ?
C31C C30C C29C 129.7(8) . . ?
C30C C31C S8C 110.7(7) . . ?
C4C N8C Fe01 113.5(4) . . ?
C4C N8C C10C 110.0(10) . . ?
C4C N8C C1 125.1(8) . . ?
C10C N8C Fe01 136.4(9) . . ?
C1 N8C Fe01 121.5(6) . . ?
C22A C17A C14A 120.6(6) . . ?
C22A C17A C18A 118.3(6) . . ?
C18A C17A C14A 121.1(6) . . ?
C7A C8A O1A 121.0(8) . . ?
C7A C8A C9A 119.5(7) . . ?
C9A C8A O1A 119.4(9) . . ?
N2A C4A C3A 117.9(6) . . ?
C26A C25A C24A 121.7(6) . . ?
C25A C26A N3A 121.6(6) . . ?
C25A C26A C27A 121.4(7) . . ?
C27A C26A N3A 117.0(7) . . ?
N4A C32A S2A 113.0(6) . . ?
C22B C17B C14B 121.9(7) . . ?
C22B C17B C18B 117.6(6) . . ?
C18B C17B C14B 120.5(6) . . ?
N3A C29A C30A 116.5(7) . . ?
C11A C16A C15A 119.4(7) . . ?
C26B N3B Fe02 129.2(4) . . ?
C29B N3B Fe02 113.2(5) . . ?
C29B N3B C26B 117.4(6) . . ?
N4B C30B C29B 117.2(6) . . ?
C31B C30B N4B 115.2(6) . . ?
C31B C30B C29B 127.3(7) . . ?
N3B C26B C25B 119.2(7) . . ?
C27B C26B N3B 120.0(7) . . ?
C27B C26B C25B 120.7(7) . . ?
N7C C3C C4C 114.0(6) . . ?
C2C C3C N7C 114.2(7) . . ?
C2C C3C C4C 131.3(8) . . ?
C13B C12B C11B 119.6(6) . . ?
C29A C30A N4A 116.0(7) . . ?
C31A C30A N4A 110.2(8) . . ?
C31A C30A C29A 133.7(8) . . ?
C17A C22A C21A 121.1(6) . . ?
N2B C5B C6B 119.7(6) . . ?
C10B C5B N2B 121.4(7) . . ?
C10B C5B C6B 118.8(7) . . ?
C20A C19A C18A 119.6(6) . . ?
C16A C11A O1A 115.4(7) . . ?
C16A C11A C12A 122.6(7) . . ?
C12A C11A O1A 122.0(6) . . ?
C17B C22B C21B 121.1(7) . . ?
C12A C13A C14A 122.4(7) . . ?
C23A C24A C25A 115.2(7) . . ?
C6B C7B C8B 123.4(8) . . ?
C30B C31B S2B 109.0(6) . . ?
C7B C6B C5B 118.6(7) . . ?
C24B C25B C26B 118.2(8) . . ?
C15A C14A C17A 120.8(6) . . ?
C15A C14A C13A 117.2(6) . . ?
C13A C14A C17A 122.0(6) . . ?
C10B C9B C8B 119.3(8) . . ?
C30A C31A S2A 112.7(7) . . ?
C28A C27A C26A 117.2(8) . . ?
C18B C19B C20B 120.4(7) . . ?
C20B C21B C22B 121.7(7) . . ?
C20A C21A C22A 117.5(6) . . ?
C5A C6A C7A 117.5(8) . . ?
N7C C1C S7C 115.0(7) . . ?
C8A C7A C6A 122.7(8) . . ?
C19A C18A C17A 120.4(6) . . ?
C6A C5A N2A 119.2(7) . . ?
C10A C5A N2A 121.0(8) . . ?
C10A C5A C6A 119.7(7) . . ?
C13B C14B C17B 121.2(6) . . ?
C13B C14B C15B 116.8(6) . . ?
C15B C14B C17B 121.9(6) . . ?
C16B C15B C14B 122.0(6) . . ?
N1A C3A C4A 111.8(6) . . ?
C2A C3A N1A 114.7(6) . . ?
C2A C3A C4A 133.5(7) . . ?
C26B C27B C28B 121.8(8) . . ?
C11 O7C C7C 125.8(13) . . ?
N10C C32C S8C 112.4(6) . . ?
C23A C28A C27A 118.8(8) . . ?
C24C C23C C28C 121.3(9) . . ?
O8C1 C23C C24C 124.1(10) . . ?
O8C1 C23C C28C 113.6(9) . . ?
C25C C24C C23C 119.0(10) . . ?
C24C C25C C26C 119.3(10) . . ?
C25C C26C N9C 118.8(8) . . ?
C27C C26C N9C 115.5(8) . . ?
C27C C26C C25C 125.6(9) . . ?
C13A C12A C11A 116.7(6) . . ?
C11B C16B C15B 120.8(6) . . ?
C27B C28B C23B 117.3(7) . . ?
O2B C20B C19B 115.3(6) . . ?
O2B C20B C21B 126.7(6) . . ?
C21B C20B C19B 117.7(7) . . ?
N4B C32B S2B 119.3(6) . . ?
C24A C23A O2A 117.8(8) . . ?
C24A C23A C28A 125.3(7) . . ?
C28A C23A O2A 116.8(8) . . ?
C5B C10B C9B 121.9(9) . . ?
N02X C02S C02U 173.9(12) . . ?
N1A C1A S1A 109.5(5) . . ?
N02R C02V C03Y 177.1(10) . . ?
N1B C3B C4B 113.0(7) . . ?
C2B C3B N1B 117.3(8) . . ?
C2B C3B C4B 129.5(7) . . ?
N3B C29B C30B 116.3(6) . . ?
C8A C9A C10A 119.6(9) . . ?
N8C C4C C3C 117.8(7) . . ?
C19A C20A O2A 116.3(6) . . ?
C19A C20A C21A 123.1(7) . . ?
C21A C20A O2A 120.5(6) . . ?
N2B C4B C3B 116.6(7) . . ?
C19B C18B C17B 121.5(6) . . ?
C23B C24B C25B 119.2(8) . . ?
N1B C1B S1B 114.5(6) . . ?
C3C C2C S7C 108.7(7) . . ?
C5 O03A C20C 110.9(11) . . ?
C5A C10A C9A 120.8(9) . . ?
N048 C03D C04C 175(2) . . ?
C3A C2A S1A 110.6(6) . . ?
O2B C23B C28B 119.6(9) . . ?
O2B C23B C24B 117.4(8) . . ?
C24B C23B C28B 122.5(6) . . ?
C9C1 C10C N8C 120.6(11) . . ?
C9C1 C10C C5C 114.5(12) . . ?
C5C C10C N8C 124.8(12) . . ?
C10C C9C1 C8C1 121.8(11) . . ?
C7C1 C8C1 C9C1 118.6(11) . . ?
C8C1 C7C1 O7C1 118.3(12) . . ?
C6C C7C1 C8C1 122.7(12) . . ?
C6C C7C1 O7C1 116.0(10) . . ?
C8C C9C C1 120.0 . . ?
C7C C8C C9C 120.0 . . ?
C8C C7C O7C 115.8(7) . . ?
C6C C7C O7C 124.1(7) . . ?
C6C C7C C8C 120.0 . . ?
C7C1 C6C C5C 116.9(7) . . ?
C7C C6C C5C 120.0 . . ?
C10C C5C C6C 123.0(8) . . ?
C1 C5C C6C 120.0 . . ?
C9C C1 N8C 119.1(4) . . ?
C5C C1 N8C 120.4(5) . . ?
C5C C1 C9C 120.0 . . ?
C3B C2B S1B 107.9(7) . . ?
F00M B03L F032 105.1(9) . . ?
F00M B03L F03G 112.5(9) . . ?
F00M B03L F03M 107.6(13) . . ?
F00M B03L F03H 113.1(10) . . ?
F00M B03L F0AA 107.1(12) . . ?
F00M B03L F0 125.9(10) . . ?
F032 B03L F03M 146.3(14) . . ?
F03G B03L F032 104.8(11) . . ?
F03G B03L F03M 69.6(14) . . ?
F0AA B03L F03H 134.0(14) . . ?
F0AA B03L F0 54.4(13) . . ?
F0 B03L F03H 112.3(15) . . ?
F00E B03O F00G 109.3(7) . . ?
F00E B03O F00J 110.6(8) . . ?
F00J B03O F00G 105.2(11) . . ?
F01I B03O F00E 114.1(11) . . ?
F01I B03O F00G 104.7(7) . . ?
F01I B03O F00J 112.3(8) . . ?
F00V B03T F03T 109.8(14) . . ?
F00X B03T F00V 111.8(11) . . ?
F00X B03T F03S 109.3(11) . . ?
F03N B03T F00V 113.3(9) . . ?
F03N B03T F00X 109.2(10) . . ?
F03N B03T F03S 107.3(13) . . ?
F03S B03T F00V 105.7(9) . . ?
F03O B03T F00V 93.3(9) . . ?
F03O B03T F03T 121.1(15) . . ?
F03O B03T F00Y 111.4(13) . . ?
F00Y B03T F00V 112.5(12) . . ?
F00Y B03T F03T 108.1(14) . . ?
F00N B041 F00C 109.6(8) . . ?
F00N B041 F01Z 109.6(7) . . ?
F01E B041 F00C 111.2(7) . . ?
F01E B041 F00N 108.5(8) . . ?
F01E B041 F01Z 109.0(9) . . ?
F01Z B041 F00C 108.9(8) . . ?
C22C C17C C18C 120.0 . . ?
C22C C17C C8 121.5(8) . . ?
C18C C17C C8 118.5(9) . . ?
C17C C22C C21C 120.0 . . ?
C20C C21C C22C 120.0 . . ?
C21C C20C O03A 115.3(9) . . ?
C21C C20C C19C 120.0 . . ?
C19C C20C O03A 124.6(10) . . ?
C18C C19C C20C 120.0 . . ?
C19C C18C C17C 120.0 . . ?
C14C C13C C12C 120.0 . . ?
C13C C14C C17 119.8(8) . . ?
C15C C14C C13C 120.0 . . ?
C15C C14C C17 120.1(8) . . ?
C14C C15C C16C 120.0 . . ?
C11C C16C C15C 120.0 . . ?
C16C C11C C12C 120.0 . . ?
O7C1 C11C C16C 118.0(9) . . ?
O7C1 C11C C12C 121.8(10) . . ?
C11C C12C C13C 120.0 . . ?
C3 C2 C5 120.0 . . ?
C2 C3 C4 120.0 . . ?
C3 C4 N9C 119.0(4) . . ?
C3 C4 C27C 120.0 . . ?
C27C C4 N9C 120.0(5) . . ?
C28C C27C C26C 117.2(6) . . ?
C28C C27C C4 120.0 . . ?
C27C C28C C23C 116.5(5) . . ?
C27C C28C C5 120.0 . . ?
O03A C5 C2 124.3(8) . . ?
O03A C5 C28C 115.2(7) . . ?
C28C C5 C2 120.0 . . ?
C7 C6 C11 120.0 . . ?
C6 C7 C8 120.0 . . ?
C7 C8 C17C 118.3(9) . . ?
C9 C8 C17C 121.7(9) . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
C9 C10 C11 120.0 . . ?
O7C C11 C6 123.8(11) . . ?
O7C C11 C10 115.9(11) . . ?
C10 C11 C6 120.0 . . ?
C13 C12 C17 120.0 . . ?
C12 C13 C14 120.0 . . ?
C13 C14 O8C1 116.6(10) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 O8C1 123.3(10) . . ?
C14 C15 C16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C12 C17 C14C 120.5(8) . . ?
C16 C17 C14C 119.4(8) . . ?
C16 C17 C12 120.0 . . ?
C23C O8C1 C14 117.5(13) . . ?
C11C O7C1 C7C1 123.2(13) . . ?
N03S C4AA C3AA 170(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.224 0.017 0.242 181.8 51.0 ?
2 0.276 0.517 0.742 181.8 51.0 ?
3 0.724 0.483 0.242 181.8 51.1 ?
4 0.776 -0.017 0.742 181.8 51.0 ?

_olex2_exptl_crystal_mounting_method 
'Cold mounted in a CO2 atmosphere in cryotox crystallographic oil. '
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.47(3)
2 0.53(3)




# start Validation Reply Form
_vrf_STRVA01_fl665_150k_a        
;
PROBLEM: Flack test results are ambiguous.
RESPONSE: For intermediate values of _refine_ls_abs_structure_flack, a partial 
mix of enantiomers may be present and this fact is discussed in the manuscript,
i.e racemic twinning.
;
_vrf_PLAT113_fl665_150k_a        
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group.       Pccn Check
RESPONSE: disordered atoms (i.e. atoms with population less
than 1.0) are not taken into account in these tests. The majority of one whole 
ligand (lablled in the model as arm 3) is disordered over 2 parts. This may 
artificially lead to a symmetry higher than the actual one. Also, refinements 
in the suggested higher symmetry (Pccn) were attempted, and these returned much 
higher values of the R1, wR2 and Goof parameters.
;
_vrf_PLAT315_fl665_150k_a        
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C3AA Check
RESPONSE: Due to low occupancy and effect on shift values, hydrogen atoms on 
solvent atom C3AA has been ommitted from the model, although have been 
accounted for in the chemical formula.
;
_vrf_PLAT907_fl665_150k_a        
;
PROBLEM: Flack x > 0.5, Structure Needs to be Inverted? . 0.53 Check
RESPONSE: A mix of isomers is present and this is discussed in the manuscript
i.e racemic twinning.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fl665_250k_a
_database_code_depnum_ccdc_archive 'CCDC 1997274'
loop_
_audit_author_name
_audit_author_address
'Alexander Craze'
;Western Sydney University
Australia
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_audit_creation_date             2020-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C96 H65 Fe2 N12 O6 S6, 2(B F4), 2(B0.5 F2.1), 2.5(C2 H3 N), 2(B0.5 F1.8)'
_chemical_formula_sum            'C101 H72.50 B4 F15.80 Fe2 N14.50 O6 S6'
_chemical_formula_weight         2232.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   20.127(4)
_cell_length_b                   27.951(6)
_cell_length_c                   19.854(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11169(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7579
_cell_measurement_temperature    250
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4553
_exptl_crystal_preparation       
'To a stirring suspension of 0.35 mmol of L, an excess of Fe(II)BF4.6H2O (0.23 mmol) in 10 mL of acetonitrile was added dropwise at room temperature. The reaction mixture was then stirred and heated to reflux for 3 hours.'
_exptl_crystal_recrystallization_method 'Diethyl ether vapour diffusion.'
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            141260
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.247
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'MX1 beamline Australian Synchrotron'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'silicon double crystal monochromated radiation'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8179
_reflns_number_total             11425
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         11425
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0960
_refine_ls_restrained_S_all      1.280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2987
_refine_ls_wR_factor_ref         0.3219
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{B01T, B01U}
3. Restrained distances
 F00W-B01T \\sim F00X-B01U
 with sigma of 0.02
 F01C-B01T \\sim F0AA-B01U
 with sigma of 0.02
 F01P-B01T \\sim F01Q-B01U
 with sigma of 0.02
 B01T-F01W \\sim B01U-F01X
 with sigma of 0.02
 F00W-F01C \\sim F00X-F0AA
 with sigma of 0.04
 F00W-F01P \\sim F00X-F01Q
 with sigma of 0.04
 F00W-F01W \\sim F00X-F01X
 with sigma of 0.04
 F01C-F01P \\sim F0AA-F01Q
 with sigma of 0.04
 F01C-F01W \\sim F0AA-F01X
 with sigma of 0.04
 F01P-F01W \\sim F01Q-F01X
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C12 \\sim C021: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(B01T) = Uanis(B01U)
5. Rigid body (RIGU) restrains
 C11B, C12B, C13B, C14B, C15B, C16B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C01L, C01U
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F01D, F00F, F01J, F01O, B01Z
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B01T, F01C, F01P, F00W, F01W
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N023, C12, C021
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N023, C12, C021
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F0AA, F01Q, B01T, F00X, F01X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F01C, F01P, B01U, F00W, F01W
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: F00W(0.6) C5B(0.5) F01C(0.5) C11B(0.5) C16B(0.5) H01Y(0.5)
 C15B(0.5) H01X(0.5) C14B(0.5) C13B(0.5) H01R(0.5) C12B(0.5) H01V(0.5) O1B(0.5)
 F01P(0.5) C8B(0.5) B01T(0.5) F01W(0.5) C021(0.25) C6B(0.5) H022(0.5)
 N023(0.25) C7B(0.5) H024(0.5) C12(0.25) H12A(0.25) H12B(0.25) H12C(0.25)
 C01W(0.5) H01W(0.5) C9B1(0.5) C10B(0.5) H01Z(0.5) C1(0.5) H1AA(0.5) C2(0.5)
 C3(0.5) O1B1(0.5) C5B1(0.5) H00U(0.5) H00A(0.5) H01B(0.5) H01A(0.5) C8B1(0.5)
 C7B1(0.5) H2(0.5) C6B1(0.5) H1(0.5) F01X(0.5) F01Q(0.5) B01U(0.5) F0AA(0.5)
 F00X(0.3)
7.a Aromatic/amide H refined with riding coordinates:
 C4B(H00I), C18A(H00J), C6A(H00K), C13A(H00L), C7A(H00M), C21A(H00O),
 C22A(H00Q), C12A(H00R), C15A(H00T), C19A(H00V), C4A(H00Y), C10A(H00Z),
 C16A(H012), C9A(H013), C29A(H014), C1A(H015), C24A(H016), C1B(H017),
 C25A(H019), C2B(H01E), C27A(H01F), C16B(H01Y), C15B(H01X), C13B(H01R),
 C12B(H01V), C28A(H01I), C32A(H01K), C31A(H01M), C2A(H01N), C6B(H022),
 C7B(H024), C01W(H01W), C10B(H01Z), C1(H1AA), C4(H00U), C4(H00A), C9B(H01B),
 C9B(H01A), C7B1(H2), C6B1(H1)
7.b Fitted hexagon refined as free rotating group:
 C11B(C16B,C15B,C14B,C13B,C12B), C01W(C9B1,C10B,C1,C2,C3), C5B1(C4,C9B,C8B1,
 C7B1,C6B1)
7.c Idealised Me refined as rotating group:
 C01U(H01C,H01D,H01G), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.34372(3) 0.41048(2) 0.60983(3) 0.0648(2) Uani 1 1 d . . . . .
S002 S 0.53627(8) 0.33242(7) 0.66684(10) 0.1198(6) Uani 1 1 d . . . . .
S003 S 0.24102(11) 0.30981(6) 0.75905(10) 0.1271(7) Uani 1 1 d . . . . .
S004 S 0.17930(15) 1.20584(7) 0.44660(11) 0.1522(9) Uani 1 1 d . . . . .
O005 O 0.2262(2) 0.60697(12) 0.80184(14) 0.0990(11) Uani 1 1 d . . . . .
N006 N 0.24598(19) 0.43479(13) 0.59566(15) 0.0730(8) Uani 1 1 d . . . . .
N007 N 0.29221(17) 0.36579(12) 0.67370(16) 0.0714(8) Uani 1 1 d . . . . .
N008 N 0.37034(18) 0.45456(12) 0.69398(17) 0.0740(8) Uani 1 1 d . . . . .
N009 N 0.43343(19) 0.38036(14) 0.63867(19) 0.0810(9) Uani 1 1 d . . . . .
N00A N 0.11920(19) 1.05026(13) 0.5267(2) 0.0855(10) Uani 1 1 d . . . . .
O00B O 0.0381(3) 0.85970(13) 0.5171(2) 0.1289(18) Uani 1 1 d . . . . .
N00C N 0.1660(2) 1.13914(14) 0.5318(2) 0.0851(10) Uani 1 1 d . . . . .
C00D C 0.2255(2) 0.37438(14) 0.6730(2) 0.0740(9) Uani 1 1 d . . . . .
C00E C 0.3335(2) 0.49360(15) 0.7228(2) 0.0751(10) Uani 1 1 d . . . . .
F00F F 0.0790(3) 0.33095(17) 0.6079(2) 0.1537(16) Uani 1 1 d . U . . .
C00G C 0.1247(2) 0.75354(14) 0.63573(19) 0.0702(9) Uani 1 1 d . . . . .
C00H C 0.1535(2) 0.71472(15) 0.6777(2) 0.0711(9) Uani 1 1 d . . . . .
C00I C 0.2027(2) 0.41114(15) 0.6287(2) 0.0748(10) Uani 1 1 d . . . . .
H00I H 0.1576 0.4177 0.6242 0.090 Uiso 1 1 calc R . . . .
C00J C 0.1491(2) 0.80032(16) 0.6390(2) 0.0746(10) Uani 1 1 d . . . . .
H00J H 0.1850 0.8072 0.6668 0.090 Uiso 1 1 calc R . . . .
C00K C 0.2706(2) 0.48634(15) 0.74790(19) 0.0725(9) Uani 1 1 d . . . . .
H00K H 0.2523 0.4558 0.7474 0.087 Uiso 1 1 calc R . . . .
C00L C 0.1741(2) 0.72377(15) 0.74301(19) 0.0725(9) Uani 1 1 d . . . . .
H00L H 0.1708 0.7546 0.7602 0.087 Uiso 1 1 calc R . . . .
C00M C 0.2345(2) 0.52425(15) 0.7740(2) 0.0774(10) Uani 1 1 d . . . . .
H00M H 0.1919 0.5194 0.7908 0.093 Uiso 1 1 calc R . . . .
C00N C 0.2044(2) 0.64180(15) 0.75839(19) 0.0760(10) Uani 1 1 d . . . . .
C00O C 0.0429(3) 0.78035(17) 0.5552(2) 0.0914(14) Uani 1 1 d . . . . .
H00O H 0.0065 0.7738 0.5278 0.110 Uiso 1 1 calc R . . . .
C00P C 0.2621(3) 0.56869(17) 0.7745(2) 0.0828(12) Uani 1 1 d . . . . .
C00Q C 0.0721(2) 0.74435(16) 0.5915(2) 0.0807(11) Uani 1 1 d . . . . .
H00Q H 0.0566 0.7132 0.5867 0.097 Uiso 1 1 calc R . . . .
C00R C 0.1995(2) 0.68723(15) 0.78342(19) 0.0751(10) Uani 1 1 d . . . . .
H00R H 0.2131 0.6938 0.8272 0.090 Uiso 1 1 calc R . . . .
C00S C 0.0677(3) 0.82680(16) 0.5592(2) 0.0893(13) Uani 1 1 d . . . . .
C00T C 0.1590(3) 0.66817(17) 0.6539(2) 0.0851(12) Uani 1 1 d . . . . .
H00T H 0.1450 0.6612 0.6103 0.102 Uiso 1 1 calc R . . . .
C00V C 0.1204(2) 0.83676(17) 0.6012(2) 0.0833(12) Uani 1 1 d . . . . .
H00V H 0.1368 0.8678 0.6042 0.100 Uiso 1 1 calc R . . . .
F00W F 0.0939(6) 0.4559(7) 0.7117(5) 0.172(5) Uani 0.6 1 d D U P A 1
C00X C 0.0992(3) 1.00077(18) 0.5226(3) 0.0978(15) Uani 1 1 d . . . . .
C00Y C 0.4255(3) 0.4436(2) 0.7213(3) 0.0913(13) Uani 1 1 d . . . . .
H00Y H 0.4421 0.4611 0.7573 0.110 Uiso 1 1 calc R . . . .
C00Z C 0.3627(3) 0.53866(18) 0.7250(3) 0.0968(15) Uani 1 1 d . . . . .
H00Z H 0.4056 0.5435 0.7091 0.116 Uiso 1 1 calc R . . . .
C010 C 0.2119(5) 0.4715(4) 0.5570(5) 0.064(2) Uani 0.5 1 d . . P B 1
C011 C 0.4621(2) 0.40234(19) 0.6942(3) 0.0895(12) Uani 1 1 d . . . . .
C012 C 0.1848(3) 0.63212(17) 0.6935(2) 0.0910(13) Uani 1 1 d . . . . .
H012 H 0.1889 0.6013 0.6763 0.109 Uiso 1 1 calc R . . . .
C013 C 0.3253(3) 0.57686(19) 0.7518(3) 0.1015(16) Uani 1 1 d . . . . .
H013 H 0.3435 0.6074 0.7540 0.122 Uiso 1 1 calc R . . . .
C014 C 0.1210(3) 1.07331(19) 0.4699(3) 0.0961(15) Uani 1 1 d . . . . .
H014 H 0.1072 1.0588 0.4301 0.115 Uiso 1 1 calc R . . . .
C015 C 0.4677(3) 0.34341(19) 0.6204(3) 0.0927(13) Uani 1 1 d . . . . .
H015 H 0.4554 0.3242 0.5842 0.111 Uiso 1 1 calc R . . . .
C016 C 0.0387(3) 0.9354(2) 0.5728(3) 0.110(2) Uani 1 1 d . . . . .
H016 H 0.0125 0.9229 0.6071 0.132 Uiso 1 1 calc R . . . .
C017 C 0.3068(3) 0.33242(18) 0.7177(3) 0.0960(15) Uani 1 1 d . . . . .
H017 H 0.3501 0.3221 0.7255 0.115 Uiso 1 1 calc R . . . .
C018 C 0.1450(3) 1.12208(18) 0.4703(3) 0.0906(13) Uani 1 1 d . . . . .
C019 C 0.0583(3) 0.98378(19) 0.5733(3) 0.0964(15) Uani 1 1 d . . . . .
H019 H 0.0439 1.0041 0.6074 0.116 Uiso 1 1 calc R . . . .
C01A C 0.0598(4) 0.9067(2) 0.5194(4) 0.119(2) Uani 1 1 d . . . . .
F01C F 0.0359(6) 0.4816(4) 0.8025(9) 0.157(5) Uani 0.5 1 d D U P A 1
F01D F 0.1140(4) 0.2569(2) 0.6417(3) 0.184(2) Uani 1 1 d . U . . .
C01E C 0.1900(3) 0.34705(19) 0.7172(3) 0.1073(18) Uani 1 1 d . . . . .
H01E H 0.1442 0.3488 0.7233 0.129 Uiso 1 1 calc R . . . .
C01F C 0.1188(4) 0.9715(2) 0.4703(3) 0.118(2) Uani 1 1 d . . . . .
H01F H 0.1457 0.9834 0.4361 0.142 Uiso 1 1 calc R . . . .
C01Q C 0.1621(5) 0.6240(2) 0.4461(4) 0.093(3) Uani 0.5 1 d . U P B 1
C01Y C 0.2264(4) 0.6321(2) 0.4688(4) 0.094(3) Uani 0.5 1 d G U P B 1
H01Y H 0.2527 0.6066 0.4826 0.113 Uiso 0.5 1 calc R . P B 1
C01X C 0.2514(4) 0.6785(3) 0.4710(4) 0.096(3) Uani 0.5 1 d G U P B 1
H01X H 0.2945 0.6839 0.4862 0.115 Uiso 0.5 1 calc R . P B 1
C01G C 0.2121(4) 0.7167(2) 0.4505(4) 0.082(3) Uani 0.5 1 d G U P B 1
C01R C 0.1478(4) 0.7085(3) 0.4278(4) 0.098(3) Uani 0.5 1 d G U P B 1
H01R H 0.1215 0.7341 0.4140 0.117 Uiso 0.5 1 calc R . P B 1
C01V C 0.1228(4) 0.6622(3) 0.4256(4) 0.107(3) Uani 0.5 1 d G U P B 1
H01V H 0.0797 0.6567 0.4104 0.128 Uiso 0.5 1 calc R . P B 1
O01H O 0.1343(7) 0.5791(3) 0.4393(5) 0.115(3) Uani 0.5 1 d . . P B 1
C01I C 0.0979(4) 0.9244(2) 0.4690(3) 0.128(3) Uani 1 1 d . . . . .
H01I H 0.1101 0.9047 0.4333 0.154 Uiso 1 1 calc R . . . .
F01J F 0.1621(3) 0.2938(2) 0.5569(4) 0.206(3) Uani 1 1 d . U . . .
C01K C 0.1875(4) 1.1827(2) 0.5251(3) 0.1109(18) Uani 1 1 d . . . . .
H01K H 0.2059 1.1999 0.5606 0.133 Uiso 1 1 calc R . . . .
C01L C 0.0562(6) 0.2727(3) 0.7827(5) 0.139(3) Uani 1 1 d . U . . .
C01M C 0.1490(4) 1.1533(2) 0.4187(4) 0.122(2) Uani 1 1 d . . . . .
H01M H 0.1368 1.1468 0.3744 0.146 Uiso 1 1 calc R . . . .
C01N C 0.5194(3) 0.3813(2) 0.7141(3) 0.1127(18) Uani 1 1 d . . . . .
H01N H 0.5461 0.3922 0.7491 0.135 Uiso 1 1 calc R . . . .
F01O F 0.0639(4) 0.2633(2) 0.5500(4) 0.211(3) Uani 1 1 d . U . . .
F01P F 0.1309(4) 0.4396(3) 0.8122(5) 0.134(3) Uani 0.5 1 d D U P A 1
C01S C 0.1606(7) 0.5444(5) 0.4798(5) 0.097(4) Uani 0.5 1 d . . P B 1
B01T B 0.0743(4) 0.4493(3) 0.7751(5) 0.1210(19) Uani 0.5 1 d D U P C 2
C01U C 0.0014(5) 0.2994(3) 0.7550(5) 0.150(3) Uani 1 1 d . U . . .
H01C H -0.0051 0.2904 0.7088 0.225 Uiso 1 1 calc GR . . . .
H01D H 0.0109 0.3330 0.7575 0.225 Uiso 1 1 calc GR . . . .
H01G H -0.0382 0.2926 0.7802 0.225 Uiso 1 1 calc GR . . . .
F01W F 0.0454(8) 0.4036(4) 0.7905(8) 0.178(4) Uani 0.5 1 d D U P A 1
B01Z B 0.1027(5) 0.2859(4) 0.5874(5) 0.130(2) Uani 1 1 d . U . . .
C021 C 0.3684(10) 0.3748(5) 0.8800(7) 0.071(4) Uani 0.25 1 d . U P D 1
C022 C 0.1846(7) 0.5095(4) 0.5856(5) 0.099(3) Uani 0.5 1 d . . P B 1
H022 H 0.1848 0.5118 0.6323 0.119 Uiso 0.5 1 calc R . P B 1
N023 N 0.3381(10) 0.3959(6) 0.8539(7) 0.096(5) Uani 0.25 1 d . U P D 1
C024 C 0.1559(7) 0.5457(4) 0.5488(5) 0.104(4) Uani 0.5 1 d . . P B 1
H024 H 0.1337 0.5706 0.5702 0.125 Uiso 0.5 1 calc R . P B 1
N1 N 0.0999(5) 0.2522(4) 0.8023(4) 0.170(3) Uani 1 1 d . U . . .
C12 C 0.4161(19) 0.3479(10) 0.9189(16) 0.137(10) Uani 0.25 1 d . U P D 1
H12A H 0.4595 0.3614 0.9127 0.206 Uiso 0.25 1 calc GR . P D 1
H12B H 0.4162 0.3152 0.9041 0.206 Uiso 0.25 1 calc GR . P D 1
H12C H 0.4043 0.3492 0.9657 0.206 Uiso 0.25 1 calc GR . P D 1
C01W C 0.1619(3) 0.6778(3) 0.4347(4) 0.107(4) Uani 0.5 1 d . . P B 2
H01W H 0.1171 0.6725 0.4259 0.128 Uiso 0.5 1 calc R . P B 2
C0AA C 0.2041(4) 0.6393(2) 0.4461(4) 0.087(3) Uani 0.5 1 d G . P B 2
C01Z C 0.2711(4) 0.6472(2) 0.4592(4) 0.092(3) Uani 0.5 1 d G . P B 2
H01Z H 0.2993 0.6214 0.4669 0.111 Uiso 0.5 1 calc R . P B 2
C1AA C 0.2958(4) 0.6936(2) 0.4610(3) 0.095(3) Uani 0.5 1 d G . P B 2
H1AA H 0.3405 0.6989 0.4698 0.115 Uiso 0.5 1 calc R . P B 2
C01H C 0.2535(5) 0.73212(19) 0.4496(3) 0.091(3) Uani 0.5 1 d G . P B 2
C2AA C 0.1866(4) 0.7242(3) 0.4364(4) 0.107(5) Uani 0.5 1 d G . P B 2
O01I O 0.1774(5) 0.5942(3) 0.4375(4) 0.096(2) Uani 0.5 1 d . . P B 2
C0 C 0.2365(3) 0.47700(16) 0.55287(18) 0.065(3) Uani 0.5 1 d . . P B 2
C00U C 0.2144(2) 0.47033(11) 0.48722(17) 0.0815(11) Uani 1 1 d G . . . .
H00U H 0.2294 0.4428 0.4657 0.098 Uiso 0.5 1 calc R . P B 1
H00A H 0.2126 0.4397 0.4690 0.098 Uiso 0.5 1 calc R . P B 2
C01B C 0.1948(2) 0.50944(14) 0.44877(15) 0.0998(15) Uani 1 1 d G . . . .
H01B H 0.2051 0.5114 0.4032 0.120 Uiso 0.5 1 calc R . P B 1
H01A H 0.1800 0.5050 0.4048 0.120 Uiso 0.5 1 calc R . P B 2
C01T C 0.1975(4) 0.55522(12) 0.4760(2) 0.079(3) Uani 0.5 1 d G . P B 2
C2 C 0.2196(4) 0.56189(14) 0.5416(3) 0.111(4) Uani 0.5 1 d G . P B 2
H2 H 0.2213 0.5925 0.5598 0.133 Uiso 0.5 1 calc R . P B 2
C1 C 0.2391(4) 0.52278(19) 0.58007(19) 0.095(3) Uani 0.5 1 d G . P B 2
H1 H 0.2539 0.5272 0.6240 0.114 Uiso 0.5 1 calc R . P B 2
F01X F 0.0132(5) 0.4317(6) 0.7519(7) 0.191(4) Uani 0.5 1 d D U P C 2
F01Q F 0.0987(9) 0.4124(5) 0.8068(7) 0.188(5) Uani 0.5 1 d D U P C 2
B01U B 0.0743(4) 0.4493(3) 0.7751(5) 0.1210(19) Uani 0.5 1 d D U P A 1
F0AA F 0.0687(8) 0.4872(5) 0.8141(8) 0.167(5) Uani 0.5 1 d D U P C 2
F00X F 0.1136(10) 0.4586(9) 0.7194(7) 0.119(5) Uani 0.3 1 d D U P C 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
Fe01 N006 2.100(4) . ?
Fe01 N007 2.060(3) . ?
Fe01 N008 2.144(3) . ?
Fe01 N009 2.073(4) . ?
Fe01 N00A 2.119(4) 2_565 ?
Fe01 N00C 2.088(4) 2_565 ?
S002 C015 1.687(6) . ?
S002 C01N 1.691(7) . ?
S003 C017 1.681(6) . ?
S003 C01E 1.682(7) . ?
S004 C01K 1.696(7) . ?
S004 C01M 1.684(7) . ?
O005 C00N 1.372(6) . ?
O005 C00P 1.401(6) . ?
N006 C00I 1.275(6) . ?
N006 C010 1.453(10) . ?
N006 C0 1.466(5) . ?
N007 C00D 1.365(6) . ?
N007 C017 1.312(6) . ?
N008 C00E 1.438(5) . ?
N008 C00Y 1.273(6) . ?
N009 C011 1.388(7) . ?
N009 C015 1.294(6) . ?
N00A Fe01 2.119(4) 2_565 ?
N00A C00X 1.443(6) . ?
N00A C014 1.299(6) . ?
O00B C00S 1.378(6) . ?
O00B C01A 1.386(6) . ?
N00C Fe01 2.088(4) 2_565 ?
N00C C018 1.379(7) . ?
N00C C01K 1.299(6) . ?
C00D C00I 1.427(6) . ?
C00D C01E 1.366(7) . ?
C00E C00K 1.375(6) . ?
C00E C00Z 1.390(6) . ?
F00F B01Z 1.407(11) . ?
C00G C00H 1.486(6) . ?
C00G C00J 1.398(6) . ?
C00G C00Q 1.399(6) . ?
C00H C00L 1.384(6) . ?
C00H C00T 1.389(6) . ?
C00J C00V 1.390(6) . ?
C00K C00M 1.386(6) . ?
C00L C00R 1.396(6) . ?
C00M C00P 1.361(7) . ?
C00N C00R 1.367(6) . ?
C00N C012 1.375(6) . ?
C00O C00Q 1.371(7) . ?
C00O C00S 1.393(6) . ?
C00P C013 1.369(8) . ?
C00S C00V 1.378(6) . ?
C00T C012 1.380(7) . ?
F00W B01U 1.332(12) . ?
C00X C019 1.384(8) . ?
C00X C01F 1.380(9) . ?
C00Y C011 1.469(7) . ?
C00Z C013 1.410(8) . ?
C010 C022 1.325(13) . ?
C010 C00U 1.387(10) . ?
C011 C01N 1.355(7) . ?
C014 C018 1.446(7) . ?
C016 C019 1.408(7) . ?
C016 C01A 1.395(11) . ?
C018 C01M 1.348(8) . ?
C01A C01I 1.354(11) . ?
F01C B01U 1.308(11) . ?
F01D B01Z 1.368(11) . ?
C01F C01I 1.383(7) . ?
C01Q C01Y 1.3900 . ?
C01Q C01V 1.3900 . ?
C01Q O01H 1.380(12) . ?
C01Y C01X 1.3900 . ?
C01X C01G 1.3900 . ?
C01G C01R 1.3900 . ?
C01R C01V 1.3900 . ?
O01H C01S 1.367(14) . ?
F01J B01Z 1.358(11) . ?
C01L C01U 1.440(14) . ?
C01L N1 1.120(13) . ?
F01O B01Z 1.248(9) . ?
F01P B01U 1.385(12) . ?
C01S C024 1.373(15) . ?
C01S C01B 1.346(14) . ?
B01T F01X 1.402(12) . ?
B01T F01Q 1.303(13) . ?
B01T F0AA 1.317(12) . ?
B01T F00X 1.384(15) . ?
F01W B01U 1.437(12) . ?
C021 N023 0.99(2) . ?
C021 C12 1.44(3) . ?
C022 C024 1.375(14) . ?
C01W C0AA 1.3900 . ?
C01W C2AA 1.3900 . ?
C0AA C01Z 1.3900 . ?
C0AA O01I 1.381(12) . ?
C01Z C1AA 1.3900 . ?
C1AA C01H 1.3900 . ?
C01H C01H 1.010(11) 2_565 ?
C01H C2AA 1.736(16) 2_565 ?
C01H C2AA 1.3900 . ?
C2AA C01H 1.74(2) 2_565 ?
O01I C01T 1.390(8) . ?
C0 C00U 1.3900 . ?
C0 C1 1.3900 . ?
C00U C01B 1.3900 . ?
C01B C01T 1.3900 . ?
C01T C2 1.3900 . ?
C2 C1 1.3900 . ?

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
N006 Fe01 N008 98.77(13) . . ?
N006 Fe01 N00A 93.33(15) . 2_565 ?
N007 Fe01 N006 78.89(13) . . ?
N007 Fe01 N008 89.69(14) . . ?
N007 Fe01 N009 91.26(14) . . ?
N007 Fe01 N00A 166.23(15) . 2_565 ?
N007 Fe01 N00C 90.38(14) . 2_565 ?
N009 Fe01 N006 169.84(14) . . ?
N009 Fe01 N008 78.50(14) . . ?
N009 Fe01 N00A 96.82(16) . 2_565 ?
N009 Fe01 N00C 90.95(15) . 2_565 ?
N00A Fe01 N008 102.81(15) 2_565 . ?
N00C Fe01 N006 91.59(15) 2_565 . ?
N00C Fe01 N008 169.45(15) 2_565 . ?
N00C Fe01 N00A 78.40(15) 2_565 2_565 ?
C015 S002 C01N 89.6(3) . . ?
C017 S003 C01E 90.4(3) . . ?
C01M S004 C01K 90.3(3) . . ?
C00N O005 C00P 117.6(3) . . ?
C00I N006 Fe01 113.8(3) . . ?
C00I N006 C010 108.4(5) . . ?
C00I N006 C0 128.8(4) . . ?
C010 N006 Fe01 137.8(5) . . ?
C0 N006 Fe01 117.4(3) . . ?
C00D N007 Fe01 112.5(3) . . ?
C017 N007 Fe01 136.8(4) . . ?
C017 N007 C00D 110.7(4) . . ?
C00E N008 Fe01 128.1(3) . . ?
C00Y N008 Fe01 114.3(3) . . ?
C00Y N008 C00E 117.6(4) . . ?
C011 N009 Fe01 113.7(3) . . ?
C015 N009 Fe01 135.4(4) . . ?
C015 N009 C011 110.7(4) . . ?
C00X N00A Fe01 129.6(3) . 2_565 ?
C014 N00A Fe01 114.2(3) . 2_565 ?
C014 N00A C00X 115.8(4) . . ?
C00S O00B C01A 118.5(3) . . ?
C018 N00C Fe01 113.5(3) . 2_565 ?
C01K N00C Fe01 136.9(4) . 2_565 ?
C01K N00C C018 109.6(5) . . ?
N007 C00D C00I 116.7(4) . . ?
N007 C00D C01E 114.2(4) . . ?
C01E C00D C00I 129.1(5) . . ?
C00K C00E N008 120.4(4) . . ?
C00K C00E C00Z 120.7(4) . . ?
C00Z C00E N008 118.8(4) . . ?
C00J C00G C00H 121.3(4) . . ?
C00J C00G C00Q 117.8(4) . . ?
C00Q C00G C00H 120.9(4) . . ?
C00L C00H C00G 120.6(4) . . ?
C00L C00H C00T 117.8(4) . . ?
C00T C00H C00G 121.6(4) . . ?
N006 C00I C00D 118.1(4) . . ?
C00V C00J C00G 121.0(4) . . ?
C00E C00K C00M 120.4(4) . . ?
C00H C00L C00R 121.0(4) . . ?
C00P C00M C00K 119.1(4) . . ?
O005 C00N C012 122.8(4) . . ?
C00R C00N O005 117.0(3) . . ?
C00R C00N C012 120.2(4) . . ?
C00Q C00O C00S 120.1(4) . . ?
C00M C00P O005 119.3(5) . . ?
C00M C00P C013 122.0(5) . . ?
C013 C00P O005 118.7(5) . . ?
C00O C00Q C00G 121.3(4) . . ?
C00N C00R C00L 119.8(4) . . ?
O00B C00S C00O 115.7(4) . . ?
O00B C00S C00V 124.4(4) . . ?
C00V C00S C00O 119.9(4) . . ?
C012 C00T C00H 121.3(4) . . ?
C00S C00V C00J 119.9(4) . . ?
C019 C00X N00A 117.0(6) . . ?
C01F C00X N00A 122.0(5) . . ?
C01F C00X C019 121.0(5) . . ?
N008 C00Y C011 118.1(4) . . ?
C00E C00Z C013 118.2(5) . . ?
C022 C010 N006 122.5(8) . . ?
C022 C010 C00U 117.5(8) . . ?
C00U C010 N006 119.6(7) . . ?
N009 C011 C00Y 115.4(4) . . ?
C01N C011 N009 113.2(5) . . ?
C01N C011 C00Y 131.4(5) . . ?
C00N C012 C00T 119.9(4) . . ?
C00P C013 C00Z 119.6(5) . . ?
N00A C014 C018 118.1(4) . . ?
N009 C015 S002 115.4(5) . . ?
C01A C016 C019 118.2(6) . . ?
N007 C017 S003 114.5(4) . . ?
N00C C018 C014 115.7(4) . . ?
C01M C018 N00C 115.5(5) . . ?
C01M C018 C014 128.8(5) . . ?
C00X C019 C016 119.4(6) . . ?
O00B C01A C016 118.3(7) . . ?
C01I C01A O00B 120.0(7) . . ?
C01I C01A C016 121.6(5) . . ?
C00D C01E S003 110.1(4) . . ?
C00X C01F C01I 119.4(7) . . ?
C01Y C01Q C01V 120.0 . . ?
O01H C01Q C01Y 124.0(7) . . ?
O01H C01Q C01V 116.0(7) . . ?
C01X C01Y C01Q 120.0 . . ?
C01G C01X C01Y 120.0 . . ?
C01X C01G C01R 120.0 . . ?
C01V C01R C01G 120.0 . . ?
C01R C01V C01Q 120.0 . . ?
C01S O01H C01Q 115.4(10) . . ?
C01A C01I C01F 120.4(7) . . ?
N00C C01K S004 114.8(5) . . ?
N1 C01L C01U 177.7(9) . . ?
C018 C01M S004 109.7(5) . . ?
C011 C01N S002 111.1(5) . . ?
O01H C01S C024 122.8(11) . . ?
C01B C01S O01H 116.4(9) . . ?
C01B C01S C024 120.7(10) . . ?
F01Q B01T F01X 102.2(11) . . ?
F01Q B01T F0AA 112.6(13) . . ?
F01Q B01T F00X 108.5(13) . . ?
F0AA B01T F01X 113.7(10) . . ?
F0AA B01T F00X 111.5(12) . . ?
F00X B01T F01X 107.8(11) . . ?
F01D B01Z F00F 111.0(7) . . ?
F01J B01Z F00F 106.4(7) . . ?
F01J B01Z F01D 107.5(9) . . ?
F01O B01Z F00F 114.3(10) . . ?
F01O B01Z F01D 105.9(8) . . ?
F01O B01Z F01J 111.6(9) . . ?
N023 C021 C12 175(3) . . ?
C010 C022 C024 122.6(9) . . ?
C01S C024 C022 118.8(10) . . ?
C0AA C01W C2AA 120.0 . . ?
C01Z C0AA C01W 120.0 . . ?
O01I C0AA C01W 116.6(6) . . ?
O01I C0AA C01Z 123.1(7) . . ?
C0AA C01Z C1AA 120.0 . . ?
C01Z C1AA C01H 120.0 . . ?
C1AA C01H C2AA 98.3(8) . 2_565 ?
C01H C01H C1AA 148.5(13) 2_565 . ?
C01H C01H C2AA 53.2(8) 2_565 2_565 ?
C01H C01H C2AA 91.2(14) 2_565 . ?
C2AA C01H C1AA 120.0 . . ?
C2AA C01H C2AA 139.2(8) . 2_565 ?
C01W C2AA C01H 155.4(5) . 2_565 ?
C01H C2AA C01W 120.0 . . ?
C01H C2AA C01H 35.6(6) . 2_565 ?
C0AA O01I C01T 122.3(8) . . ?
C00U C0 N006 118.5(3) . . ?
C00U C0 C1 120.0 . . ?
C1 C0 N006 120.7(3) . . ?
C010 C00U C01B 121.3(5) . . ?
C01B C00U C0 120.0 . . ?
C01S C01B C00U 117.7(5) . . ?
C00U C01B C01T 120.0 . . ?
O01I C01T C01B 119.8(5) . . ?
O01I C01T C2 120.2(5) . . ?
C01B C01T C2 120.0 . . ?
C1 C2 C01T 120.0 . . ?
C2 C1 C0 120.0 . . ?
F00W B01U F01P 106.7(8) . . ?
F00W B01U F01W 116.4(11) . . ?
F01C B01U F00W 118.2(12) . . ?
F01C B01U F01P 113.5(11) . . ?
F01C B01U F01W 106.7(10) . . ?
F01P B01U F01W 92.7(10) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 226.6 55.0 ?
2 0.000 0.500 0.500 226.6 55.0 ?
3 0.500 0.000 0.500 226.6 55.0 ?
4 0.500 0.500 0.000 226.6 55.0 ?


_olex2_exptl_crystal_mounting_method 
'Cold mounted in a CO2 atmosphere, uisng cryotox oil. '
_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT084_fl665_250k_a        
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.32 Report
RESPONSE: The structure was obtianed at 200 K, therefore a significant degree of
disotrion to the thermal eelpsiods is observed due to molecular vibration. 
;
_vrf_PLAT232_fl665_250k_a        
;
PROBLEM:Hirshfeld Test Diff (M-X)  Fe01     --N006     .       11.1 s.u.
RESPONSE: This alert arises from a metal-to-ligand bond. The shape of the 
metal and ligand anisotropic thermal parameters is not unreasonable.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fl665_200k_a
_database_code_depnum_ccdc_archive 'CCDC 1997273'
loop_
_audit_author_name
_audit_author_address
'Alexander Craze'
;Western Sydney University
Australia
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_audit_creation_date             2020-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C96 H65 Fe2 N12 O6 S6, 3(B F4), 2.25(C2 H3 N), 0.33(C2 N), B0.5 F2.8, B0.5 F1.2'
_chemical_formula_sum            'C101.17 H72.75 B4 F16 Fe2 N14.58 O6 S6'
_chemical_formula_weight         2239.94
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   19.772(4)
_cell_length_b                   27.872(6)
_cell_length_c                   20.025(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11035(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7505
_cell_measurement_temperature    200
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4563
_exptl_crystal_preparation       
'To a stirring suspension of 0.35 mmol of L, an excess of Fe(II)BF4.6H2O (0.23 mmol) in 10 mL of acetonitrile was added dropwise at room temperature. The reaction mixture was then stirred and heated to reflux for 3 hours.'
_exptl_crystal_recrystallization_method 'Diethyl ether vapour diffusion.'
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            151118
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.252
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'MX1 beamline Australian Synchrotron'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'silicon double crystal monochromated radiation'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                18694
_reflns_number_total             24258
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1517
_refine_ls_number_reflns         24258
_refine_ls_number_restraints     369
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0888
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2465
_refine_ls_wR_factor_ref         0.2745
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.62(3)
 0.38(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{B0, B041}
{B11A, B11}
4. Restrained distances
 F00S-F02N
 2.28987 with sigma of 0.02
 F00S-F024
 2.28987 with sigma of 0.02
 B03H-F00S = B03H-F024 = B03H-F02N = B03H-F03U
 1.40225 with sigma of 0.02
 O2C1-C19C = O2C1-C1
 1.4 with sigma of 0.02
 B03H-F00S = B03H-F024 = B03H-F02N = B03H-F03U = B03H-F02O = B03H-F0
 1.40225 with sigma of 0.02
 F9-B03H
 1.40225 with sigma of 0.02
 F03U-F00S
 2.28987 with sigma of 0.02
 F03U-F024
 2.28987 with sigma of 0.02
 F03U-F02N
 2.28987 with sigma of 0.02
 F024-F02N
 2.28987 with sigma of 0.02
 F024-F00S
 2.28987 with sigma of 0.02
 F02N-F00S
 2.28987 with sigma of 0.02
 F02O-F9
 2.28987 with sigma of 0.02
 F02O-F00S
 2.28987 with sigma of 0.02
 F02O-F0
 2.28987 with sigma of 0.02
 F0-F9
 2.28987 with sigma of 0.02
 F0-F00S
 2.28987 with sigma of 0.02
 B0-F1 = B0-F02H = B0-F2 = B0-F0AA
 1.40225 with sigma of 0.02
 B041-F011 = B041-F02G = B041-F03T = B041-F040
 1.40225 with sigma of 0.02
 F0AA-F02H
 2.28987 with sigma of 0.02
 F0AA-F1
 2.28987 with sigma of 0.02
 F0AA-F2
 2.28987 with sigma of 0.02
 F1-F2
 2.28987 with sigma of 0.02
 F2-F02H
 2.28987 with sigma of 0.02
 F02H-F1
 2.28987 with sigma of 0.02
 F03T-F02G
 2.28987 with sigma of 0.02
 F03T-F040
 2.28987 with sigma of 0.02
 F03T-F011
 2.28987 with sigma of 0.02
 F011-F02G
 2.28987 with sigma of 0.02
 F011-F040
 2.28987 with sigma of 0.02
 F040-F02G
 2.28987 with sigma of 0.02
 F02Q-F03H
 2.28987 with sigma of 0.02
 F02Q-F03W
 2.28987 with sigma of 0.02
 F02Q-F00P
 2.28987 with sigma of 0.02
 F03W-F00P
 2.28987 with sigma of 0.02
 F03W-F03H
 2.28987 with sigma of 0.02
 F03H-F03W
 2.28987 with sigma of 0.02
 F02P-F03G
 2.28987 with sigma of 0.02
 F02P-F03V
 2.28987 with sigma of 0.02
 F00O-F02P
 2.28987 with sigma of 0.02
 F03G-F03V
 2.28987 with sigma of 0.02
 F03G-F00O
 2.28987 with sigma of 0.02
 F03V-F00O
 2.28987 with sigma of 0.02
 B11-F00O = B11-F02P = B11-F03G = B11-F03V
 1.40225 with sigma of 0.02
 B11A-F00P = B11A-F02Q = B11A-F03H
 1.40225 with sigma of 0.02
 C7-C6
 1.40225 with sigma of 0.02
 C02W-C02J
 1.40225 with sigma of 0.02
 F00O-B11 \\sim F00P-B11
 with sigma of 0.02
 F02P-B11 \\sim F02Q-B11
 with sigma of 0.02
 F03G-B11 \\sim F03H-B11
 with sigma of 0.02
 F03V-B11 \\sim F03W-B11
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
C7C \\sim C7C1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C6C \\sim C6C1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
F024 \\sim F9: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(B0) = Uanis(B041)
Uanis(B11A) = Uanis(B11)
6. Rigid body (RIGU) restrains
 C3, C11C, C12C, C13C, C14C, C15C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, C19C, O2C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C2, C26C, C27C, C22C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16C, C17C, C18C, C19C, C20C, C21C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F024, F0, F9, F02N, F02O, F03U
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F011, F040, B041, F02G, F03T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, B0, F0AA, F02H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B11A, F03H, F00P, F02Q, F03W
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B11, F03G, F00O, F02P, F03V
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C049, N03B, C03C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1B, C1B, C2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2A, C30A, C31A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, C19C, O2C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9C, C7C1, C8C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10C, C5C1, C6C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26C, C22C, C23C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: C1(0.3) C2(0.3) H2(0.3) C22C(0.3) H22C(0.3) C23C(0.3) H26C(0.3)
 H26A(0.7) H27C(0.3) H27A(0.7) C4(0.7) C5(0.7) H5(0.7) O2A(0.6) O2A1(0.4)
 H10A(0.8) H10C(0.2) C5C1(0.2) C6C1(0.2) H6C1(0.2) C7C1(0.2) H7C1(0.2)
 C8C1(0.2) H9CA(0.8) H9C(0.2) O2C(0.5) C5C(0.8) C6C(0.8) H6C(0.8) C7C(0.8)
 H7C(0.8) C8C(0.8) C24C(0.7) H24C(0.7) C25C(0.7) O2C1(0.5) C6(0.25) C7(0.25)
 H7A(0.25) H7D(0.25) H7E(0.25) N2AA(0.25) C049(0.33333) N03B(0.33333)
 C03C(0.33333) F011(0.5) F040(0.5) B041(0.5) F02G(0.5) F03T(0.5) F024(0.5)
 F0(0.5) F9(0.5) F02N(0.5) F02O(0.5) F03U(0.5) B11(0.5) F03G(0.7) F00O(0.7)
 F02P(0.7) F03V(0.7) F1(0.5) F2(0.5) B0(0.5) F0AA(0.5) F02H(0.5) B11A(0.5)
 F03H(0.3) F00P(0.3) F02Q(0.3) F03W(0.3)
8.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C22C(H22C), C26C(H26C), C26C(H26A), C27C(H27C), C27C(H27A), C5(H5),
 C1A(H1A), C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C8A(H8A), C9A(H9A),
 C11A(H11A), C12A(H12A), C14A(H14A), C15A(H15A), C17A(H17A), C18A(H18A),
 C20A(H20A), C21A(H21A), C23A(H23A), C24A(H24A), C26A(H26B), C27A(H27B),
 C28A(H28A), C30A(H30A), C31A(H31A), C1B(H1B), C2B(H2B), C4B(H4B), C6B(H6B),
 C7B(H7B), C9B(H9B), C10B(H10B), C12B(H12B), C13B(H13B), C15B(H15B), C16B(H16B),
  C18B(H18B), C19B(H19B), C21B(H21B), C22B(H22B), C24B(H24B), C25B(H25B),
 C27B(H27D), C28B(H28B), C29B(H29B), C31B(H31B), C32B(H32B), C1C(H1C), C2C(H2C),
  C4C(H4C), C10C(H10A), C10C(H10C), C6C1(H6C1), C7C1(H7C1), C9C(H9CA), C9C(H9C),
  C12C(H12C), C13C(H13C), C3(H3), C21C(H21C), C17C(H17C), C18C(H18C),
 C20C(H20C), C28C(H28C), C30C(H30C), C31C(H31C), C6C(H6C), C7C(H7C), C24C(H24C)
8.b Fitted hexagon refined as free rotating group:
 C1(C2,C22C,C23C,C26C,C27C), C10C(C5C1,C6C1,C7C1,C8C1,C9C), C12C(C13C,C14C,
 C15C,C3,C11C), C21C(C16C,C17C,C18C,C19C,C20C)
8.c Idealised Me refined as rotating group:
 C02W(H02A,H02B,H02C), C7(H7A,H7D,H7E), C043(H04A,H04B,H04C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.36238(4) -0.09094(3) 0.59666(5) 0.0474(2) Uani 1 1 d . . . . .
Fe02 Fe 0.35763(4) 0.58892(3) 0.40921(5) 0.0495(3) Uani 1 1 d . . . . .
C1 C 0.2244(5) 0.4469(2) 0.5610(10) 0.072(8) Uani 0.3 1 d D U P A 1
C2 C 0.2881(7) 0.4388(3) 0.5340(16) 0.097(12) Uani 0.3 1 d G U P A 1
H2 H 0.3059 0.4072 0.5322 0.116 Uiso 0.3 1 calc R . P A 1
C22C C 0.3259(7) 0.4771(4) 0.5097(16) 0.093(11) Uani 0.3 1 d G U P A 1
H22C H 0.3695 0.4716 0.4912 0.112 Uiso 0.3 1 calc R . P A 1
C23C C 0.2999(5) 0.5234(4) 0.5123(10) 0.068(12) Uani 0.3 1 d G U P A 1
C26C C 0.2362(3) 0.5314(2) 0.5393(5) 0.0643(19) Uani 1 1 d G U . . .
H26C H 0.2184 0.5631 0.5411 0.077 Uiso 0.3 1 calc R . P A 1
H26A H 0.2135 0.5588 0.5223 0.077 Uiso 0.7 1 calc R . P A 2
C27C C 0.1984(3) 0.4932(3) 0.5636(5) 0.081(3) Uani 1 1 d G U . . .
H27C H 0.1548 0.4987 0.5821 0.097 Uiso 0.3 1 calc R . P A 1
H27A H 0.1507 0.4925 0.5582 0.097 Uiso 0.7 1 calc R . P A 2
C4 C 0.2308(6) 0.4568(5) 0.5952(10) 0.078(4) Uani 0.7 1 d . U P A 2
C5 C 0.3000(5) 0.4549(4) 0.5991(11) 0.093(5) Uani 0.7 1 d . . P A 2
H5 H 0.3221 0.4301 0.6231 0.112 Uiso 0.7 1 calc R . P A 2
S1A S 0.41314(15) -0.17060(10) 0.78672(14) 0.0867(7) Uani 1 1 d . . . . .
S2A S 0.19406(19) 0.70540(11) 0.4308(2) 0.1152(12) Uani 1 1 d . U . . .
O1A O 0.5569(2) 0.10362(19) 0.4796(4) 0.0723(17) Uani 1 1 d . . . . .
N1A N 0.3887(3) -0.1209(2) 0.6831(4) 0.0590(14) Uani 1 1 d . . . . .
N2A N 0.4435(3) -0.0484(2) 0.6226(3) 0.0547(14) Uani 1 1 d . . . . .
N3A N 0.2747(4) 0.5479(2) 0.3752(4) 0.0701(18) Uani 1 1 d . . . . .
N4A N 0.2788(4) 0.6373(2) 0.4189(4) 0.0665(16) Uani 1 1 d . . . . .
C1A C 0.3667(4) -0.1583(3) 0.7175(5) 0.066(2) Uani 1 1 d . . . . .
H1A H 0.3283 -0.1766 0.7046 0.079 Uiso 1 1 calc R . . . .
C2A C 0.4652(5) -0.1232(4) 0.7698(5) 0.080(2) Uani 1 1 d . . . . .
H2A H 0.5031 -0.1142 0.7961 0.096 Uiso 1 1 calc R . . . .
C3A C 0.4724(4) -0.0607(3) 0.6768(5) 0.069(2) Uani 1 1 d . . . . .
H3A H 0.5113 -0.0442 0.6926 0.083 Uiso 1 1 calc R . . . .
C4A C 0.4737(3) -0.0097(3) 0.5846(4) 0.0585(18) Uani 1 1 d . . . . .
C5A C 0.4784(4) 0.0348(3) 0.6138(5) 0.075(2) Uani 1 1 d . . . . .
H5A H 0.4628 0.0394 0.6582 0.090 Uiso 1 1 calc R . . . .
C6A C 0.5061(4) 0.0733(3) 0.5786(5) 0.070(2) Uani 1 1 d . . . . .
H6A H 0.5097 0.1042 0.5984 0.084 Uiso 1 1 calc R . . . .
C7A C 0.5284(3) 0.0650(3) 0.5134(5) 0.0616(18) Uani 1 1 d . . . . .
C8A C 0.5266(3) 0.0206(3) 0.4860(5) 0.0582(17) Uani 1 1 d . . . . .
H8A H 0.5444 0.0155 0.4425 0.070 Uiso 1 1 calc R . . . .
C9A C 0.4987(3) -0.0178(3) 0.5213(4) 0.0538(15) Uani 1 1 d . . . . .
H9A H 0.4970 -0.0490 0.5022 0.065 Uiso 1 1 calc R . . . .
C10A C 0.5130(3) 0.1377(3) 0.4553(4) 0.0577(16) Uani 1 1 d . . . . .
C11A C 0.5374(3) 0.1844(3) 0.4513(5) 0.0591(18) Uani 1 1 d . . . . .
H11A H 0.5823 0.1913 0.4654 0.071 Uiso 1 1 calc R . . . .
C12A C 0.4964(3) 0.2213(3) 0.4267(4) 0.0542(16) Uani 1 1 d . . . . .
H12A H 0.5135 0.2531 0.4243 0.065 Uiso 1 1 calc R . . . .
C13A C 0.4300(3) 0.2114(2) 0.4054(4) 0.0529(14) Uani 1 1 d . . . . .
C14A C 0.4072(4) 0.1643(3) 0.4118(6) 0.069(2) Uani 1 1 d . . . . .
H14A H 0.3619 0.1570 0.3995 0.082 Uiso 1 1 calc R . . . .
C15A C 0.4478(4) 0.1278(3) 0.4353(5) 0.071(2) Uani 1 1 d . . . . .
H15A H 0.4309 0.0959 0.4378 0.085 Uiso 1 1 calc R . . . .
C16A C 0.3873(3) 0.2501(2) 0.3775(4) 0.0553(17) Uani 1 1 d . . . . .
C17A C 0.3433(4) 0.2414(3) 0.3268(5) 0.0646(18) Uani 1 1 d . . . . .
H17A H 0.3403 0.2098 0.3096 0.077 Uiso 1 1 calc R . . . .
C18A C 0.3032(4) 0.2760(3) 0.2998(5) 0.073(2) Uani 1 1 d . . . . .
H18A H 0.2724 0.2686 0.2648 0.087 Uiso 1 1 calc R . . . .
C19A C 0.3083(4) 0.3233(3) 0.3248(6) 0.076(3) Uani 1 1 d . . . . .
C20A C 0.3515(4) 0.3337(3) 0.3770(5) 0.068(2) Uani 1 1 d . . . . .
H20A H 0.3542 0.3652 0.3948 0.081 Uiso 1 1 calc R . . . .
C21A C 0.3910(3) 0.2968(3) 0.4031(4) 0.0608(18) Uani 1 1 d . . . . .
H21A H 0.4210 0.3034 0.4390 0.073 Uiso 1 1 calc R . . . .
C22A C 0.2673(6) 0.4047(3) 0.3182(7) 0.098(4) Uani 1 1 d . . . . .
C23A C 0.3168(5) 0.4328(3) 0.2955(6) 0.084(3) Uani 1 1 d . . . . .
H23A H 0.3506 0.4202 0.2668 0.101 Uiso 1 1 calc R . . . .
C24A C 0.3183(6) 0.4799(4) 0.3137(6) 0.087(3) Uani 1 1 d . . . . .
H24A H 0.3528 0.5003 0.2968 0.105 Uiso 1 1 calc R . . . .
C25A C 0.2697(5) 0.4982(3) 0.3567(5) 0.077(3) Uani 1 1 d . . . . .
C26A C 0.2176(6) 0.4684(4) 0.3808(7) 0.097(4) Uani 1 1 d . . . . .
H26B H 0.1834 0.4809 0.4093 0.116 Uiso 1 1 calc R . . . .
C27A C 0.2169(6) 0.4196(4) 0.3617(7) 0.100(4) Uani 1 1 d . . . . .
H27B H 0.1835 0.3981 0.3779 0.119 Uiso 1 1 calc R . . . .
C28A C 0.2164(5) 0.5706(3) 0.3788(5) 0.075(2) Uani 1 1 d . . . . .
H28A H 0.1750 0.5550 0.3680 0.090 Uiso 1 1 calc R . . . .
C29A C 0.2182(5) 0.6205(3) 0.4001(5) 0.072(2) Uani 1 1 d . . . . .
C30A C 0.1645(6) 0.6509(4) 0.4047(8) 0.094(3) Uani 1 1 d . U . . .
H30A H 0.1188 0.6432 0.3951 0.113 Uiso 1 1 calc R . . . .
C31A C 0.2727(5) 0.6823(3) 0.4379(6) 0.086(3) Uani 1 1 d . U . . .
H31A H 0.3098 0.7004 0.4543 0.103 Uiso 1 1 calc R . . . .
O2A O 0.2719(9) 0.3585(7) 0.2859(10) 0.086(6) Uani 0.6 1 d . . P B 1
O2A1 O 0.2541(11) 0.3520(10) 0.3100(11) 0.059(5) Uani 0.4 1 d . . P B 2
S1B S 0.20459(13) -0.20609(10) 0.5672(2) 0.1024(11) Uani 1 1 d . U . . .
S2B S 0.41147(16) 0.66655(11) 0.21416(15) 0.0922(8) Uani 1 1 d . . . . .
O1B O 0.2767(4) 0.1364(2) 0.7254(4) 0.092(2) Uani 1 1 d . . . . .
O2B O 0.5517(3) 0.3925(2) 0.5266(5) 0.085(2) Uani 1 1 d . . . . .
N1B N 0.2888(3) -0.1389(2) 0.5842(3) 0.0557(13) Uani 1 1 d . . . . .
N2B N 0.2838(3) -0.0533(2) 0.6364(4) 0.0632(16) Uani 1 1 d . . . . .
N3B N 0.4405(3) 0.5447(2) 0.3818(4) 0.0588(15) Uani 1 1 d . . . . .
N4B N 0.3837(3) 0.6180(2) 0.3174(4) 0.0611(14) Uani 1 1 d . . . . .
C1B C 0.2837(5) -0.1816(3) 0.5615(6) 0.077(2) Uani 1 1 d . U . . .
H1B H 0.3210 -0.1985 0.5429 0.093 Uiso 1 1 calc R . . . .
C2B C 0.1760(4) -0.1554(3) 0.6037(7) 0.081(3) Uani 1 1 d . U . . .
H2B H 0.1310 -0.1506 0.6189 0.098 Uiso 1 1 calc R . . . .
C3B C 0.2258(4) -0.1228(3) 0.6082(5) 0.068(2) Uani 1 1 d . . . . .
C4B C 0.2255(4) -0.0754(3) 0.6358(5) 0.068(2) Uani 1 1 d . . . . .
H4B H 0.1855 -0.0610 0.6526 0.081 Uiso 1 1 calc R . . . .
C5B C 0.2826(4) -0.0040(3) 0.6594(5) 0.0652(19) Uani 1 1 d . . . . .
C6B C 0.2294(5) 0.0255(3) 0.6419(7) 0.088(3) Uani 1 1 d . . . . .
H6B H 0.1946 0.0136 0.6136 0.105 Uiso 1 1 calc R . . . .
C7B C 0.2264(5) 0.0715(3) 0.6649(6) 0.086(3) Uani 1 1 d . . . . .
H7B H 0.1891 0.0917 0.6544 0.103 Uiso 1 1 calc R . . . .
C8B C 0.2804(5) 0.0883(3) 0.7048(6) 0.078(3) Uani 1 1 d . . . . .
C9B C 0.3303(5) 0.0594(3) 0.7227(6) 0.081(3) Uani 1 1 d . . . . .
H9B H 0.3653 0.0711 0.7508 0.097 Uiso 1 1 calc R . . . .
C10B C 0.3321(5) 0.0122(3) 0.7007(5) 0.070(2) Uani 1 1 d . . . . .
H10B H 0.3675 -0.0085 0.7145 0.084 Uiso 1 1 calc R . . . .
C11B C 0.3154(4) 0.1699(3) 0.6914(5) 0.069(2) Uani 1 1 d . . . . .
C12B C 0.3091(4) 0.2164(3) 0.7144(5) 0.069(2) Uani 1 1 d . . . . .
H12B H 0.2806 0.2231 0.7514 0.083 Uiso 1 1 calc R . . . .
C13B C 0.3444(4) 0.2535(3) 0.6837(5) 0.065(2) Uani 1 1 d . . . . .
H13B H 0.3397 0.2854 0.6997 0.078 Uiso 1 1 calc R . . . .
C14B C 0.3876(3) 0.2437(3) 0.6281(4) 0.0546(16) Uani 1 1 d . . . . .
C15B C 0.3907(3) 0.1972(3) 0.6053(4) 0.0555(15) Uani 1 1 d . . . . .
H15B H 0.4174 0.1902 0.5671 0.067 Uiso 1 1 calc R . . . .
C16B C 0.3559(3) 0.1604(3) 0.6364(5) 0.0623(19) Uani 1 1 d . . . . .
H16B H 0.3598 0.1285 0.6201 0.075 Uiso 1 1 calc R . . . .
C17B C 0.4291(3) 0.2826(3) 0.5984(5) 0.0569(15) Uani 1 1 d . . . . .
C18B C 0.4029(3) 0.3295(3) 0.5934(6) 0.068(2) Uani 1 1 d . . . . .
H18B H 0.3584 0.3363 0.6085 0.082 Uiso 1 1 calc R . . . .
C19B C 0.4426(4) 0.3657(3) 0.5664(6) 0.075(3) Uani 1 1 d . . . . .
H19B H 0.4243 0.3971 0.5621 0.090 Uiso 1 1 calc R . . . .
C20B C 0.5082(3) 0.3570(3) 0.5457(5) 0.063(2) Uani 1 1 d . . . . .
C21B C 0.5336(3) 0.3111(3) 0.5516(4) 0.0576(17) Uani 1 1 d . . . . .
H21B H 0.5783 0.3043 0.5369 0.069 Uiso 1 1 calc R . . . .
C22B C 0.4953(4) 0.2759(3) 0.5782(4) 0.0607(18) Uani 1 1 d . . . . .
H22B H 0.5148 0.2449 0.5832 0.073 Uiso 1 1 calc R . . . .
C23B C 0.5235(4) 0.4298(3) 0.4888(6) 0.071(2) Uani 1 1 d . . . . .
C24B C 0.5235(4) 0.4751(3) 0.5166(5) 0.0650(19) Uani 1 1 d . . . . .
H24B H 0.5418 0.4803 0.5598 0.078 Uiso 1 1 calc R . . . .
C25B C 0.4965(4) 0.5127(3) 0.4802(5) 0.0596(18) Uani 1 1 d . . . . .
H25B H 0.4961 0.5441 0.4990 0.072 Uiso 1 1 calc R . . . .
C26B C 0.4702(3) 0.5056(3) 0.4174(5) 0.0614(19) Uani 1 1 d . . . . .
C27B C 0.4724(5) 0.4603(3) 0.3881(6) 0.082(3) Uani 1 1 d . . . . .
H27D H 0.4580 0.4554 0.3433 0.098 Uiso 1 1 calc R . . . .
C28B C 0.4972(5) 0.4216(3) 0.4277(7) 0.091(4) Uani 1 1 d . . . . .
H28B H 0.4952 0.3898 0.4109 0.110 Uiso 1 1 calc R . . . .
C29B C 0.4672(4) 0.5553(3) 0.3234(5) 0.071(2) Uani 1 1 d . . . . .
H29B H 0.5037 0.5373 0.3055 0.085 Uiso 1 1 calc R . . . .
C30B C 0.4385(5) 0.5959(4) 0.2874(6) 0.076(2) Uani 1 1 d . . . . .
C31B C 0.4590(6) 0.6181(4) 0.2309(6) 0.090(3) Uani 1 1 d . . . . .
H31B H 0.4957 0.6075 0.2040 0.108 Uiso 1 1 calc R . . . .
C32B C 0.3648(5) 0.6567(3) 0.2849(5) 0.073(2) Uani 1 1 d . . . . .
H32B H 0.3291 0.6770 0.2991 0.088 Uiso 1 1 calc R . . . .
S1C S 0.50729(14) -0.19112(9) 0.49347(18) 0.0922(9) Uani 1 1 d . . . . .
S2C S 0.51511(14) 0.68861(9) 0.50230(19) 0.0938(9) Uani 1 1 d . . . . .
O1C O 0.1889(3) 0.0934(3) 0.4301(5) 0.098(2) Uani 1 1 d . U . . .
N1C N 0.4250(3) -0.1336(2) 0.5462(3) 0.0537(13) Uani 1 1 d . . . . .
N2C N 0.3466(3) -0.0650(2) 0.5035(4) 0.0563(14) Uani 1 1 d . . . . .
N3C N 0.3465(3) 0.5664(2) 0.5085(4) 0.0586(15) Uani 1 1 d . . . . .
N4C N 0.4245(3) 0.6336(2) 0.4575(4) 0.0539(14) Uani 1 1 d . . . . .
C1C C 0.4679(4) -0.1666(3) 0.5606(6) 0.071(2) Uani 1 1 d . . . . .
H1C H 0.4768 -0.1765 0.6051 0.085 Uiso 1 1 calc R . . . .
C2C C 0.4637(5) -0.1552(3) 0.4434(6) 0.080(3) Uani 1 1 d . . . . .
H2C H 0.4676 -0.1548 0.3961 0.096 Uiso 1 1 calc R . . . .
C3C C 0.4218(4) -0.1266(3) 0.4788(4) 0.0567(17) Uani 1 1 d . . . . .
C4C C 0.3763(4) -0.0882(3) 0.4578(5) 0.0585(17) Uani 1 1 d . . . . .
H4C H 0.3693 -0.0810 0.4119 0.070 Uiso 1 1 calc R . . . .
C10C C 0.2373(3) -0.0307(2) 0.4684(5) 0.066(2) Uani 1 1 d . U . . .
H10A H 0.2183 -0.0620 0.4691 0.079 Uiso 0.8 1 calc R . P C 2
H10C H 0.2158 -0.0578 0.4878 0.079 Uiso 0.2 1 calc R . P D 1
C5C1 C 0.3070(3) -0.0305(4) 0.4594(9) 0.046(7) Uani 0.2 1 d G U P E 1
C6C1 C 0.3385(3) 0.0091(7) 0.4310(14) 0.059(8) Uani 0.2 1 d G U P E 1
H6C1 H 0.3862 0.0092 0.4248 0.071 Uiso 0.2 1 calc R . P E 1
C7C1 C 0.3003(6) 0.0486(6) 0.4116(15) 0.083(13) Uani 0.2 1 d G U P E 1
H7C1 H 0.3218 0.0757 0.3922 0.100 Uiso 0.2 1 calc R . P E 1
C8C1 C 0.2306(6) 0.0484(4) 0.4206(11) 0.073(15) Uani 0.2 1 d G U P E 1
C9C C 0.1991(3) 0.0088(3) 0.4490(6) 0.079(3) Uani 1 1 d G U . E .
H9CA H 0.1547 0.0046 0.4319 0.095 Uiso 0.8 1 calc R . P F 2
H9C H 0.1515 0.0087 0.4552 0.095 Uiso 0.2 1 calc R . P G 1
C12C C 0.1860(3) 0.1774(2) 0.4174(3) 0.107(3) Uani 1 1 d . U . . .
H12C H 0.1764 0.1718 0.3716 0.129 Uiso 1 1 calc R . . . .
C13C C 0.1883(3) 0.2240(2) 0.4420(4) 0.096(3) Uani 1 1 d G U . . .
H13C H 0.1802 0.2503 0.4130 0.115 Uiso 1 1 calc R . . . .
C14C C 0.2025(3) 0.23206(17) 0.5090(4) 0.091(3) Uani 1 1 d G U . . .
C15C C 0.2143(3) 0.1935(2) 0.5515(3) 0.094(3) Uani 1 1 d G U . . .
C3 C 0.2121(3) 0.14691(19) 0.5269(4) 0.092(3) Uani 1 1 d G U . . .
H3 H 0.2202 0.1206 0.5560 0.111 Uiso 1 1 calc R . . . .
C11C C 0.1979(3) 0.13883(17) 0.4599(4) 0.084(2) Uani 1 1 d G U . . .
C21C C 0.1789(3) 0.2895(2) 0.6038(4) 0.108(3) Uani 1 1 d . U . . .
H21C H 0.1653 0.2633 0.6311 0.130 Uiso 1 1 calc R . . . .
C16C C 0.2011(3) 0.28118(17) 0.5389(4) 0.090(3) Uani 1 1 d G U . . .
C17C C 0.2210(3) 0.3194(2) 0.4989(4) 0.108(4) Uani 1 1 d G U . . .
H17C H 0.2361 0.3138 0.4546 0.130 Uiso 1 1 calc R . . . .
C18C C 0.2188(3) 0.36595(19) 0.5238(4) 0.115(4) Uani 1 1 d G U . . .
H18C H 0.2324 0.3921 0.4965 0.138 Uiso 1 1 calc R . . . .
C19C C 0.1966(3) 0.37424(18) 0.5887(4) 0.106(3) Uani 1 1 d DG U . . .
C20C C 0.1767(3) 0.3360(2) 0.6287(4) 0.104(3) Uani 1 1 d G U . . .
H20C H 0.1616 0.3417 0.6730 0.125 Uiso 1 1 calc R . . . .
C28C C 0.3812(4) 0.5903(2) 0.5508(4) 0.0585(17) Uani 1 1 d . . . . .
H28C H 0.3775 0.5845 0.5975 0.070 Uiso 1 1 calc R . . . .
C29C C 0.4259(4) 0.6262(2) 0.5247(4) 0.0549(16) Uani 1 1 d . . . . .
C30C C 0.4720(5) 0.6534(3) 0.5587(6) 0.080(3) Uani 1 1 d . . . . .
H30C H 0.4791 0.6529 0.6056 0.096 Uiso 1 1 calc R . . . .
C31C C 0.4690(4) 0.6658(3) 0.4382(5) 0.068(2) Uani 1 1 d . . . . .
H31C H 0.4748 0.6754 0.3930 0.081 Uiso 1 1 calc R . . . .
O2C O 0.1961(9) 0.4185(7) 0.6307(11) 0.081(5) Uani 0.5 1 d . U P A 2
C5C C 0.3048(4) -0.0229(4) 0.4870(5) 0.053(2) Uani 0.8 1 d . . P E 2
C6C C 0.3336(4) 0.0228(4) 0.4917(8) 0.083(4) Uani 0.8 1 d . U P E 2
H6C H 0.3785 0.0267 0.5077 0.099 Uiso 0.8 1 calc R . P E 2
C7C C 0.2957(5) 0.0618(4) 0.4728(9) 0.089(4) Uani 0.8 1 d . U P E 2
H7C H 0.3161 0.0927 0.4716 0.107 Uiso 0.8 1 calc R . P E 2
C8C C 0.2278(5) 0.0567(4) 0.4552(7) 0.070(3) Uani 0.8 1 d . . P E 2
C24C C 0.3374(5) 0.4911(5) 0.5664(12) 0.105(7) Uani 0.7 1 d . . P A 2
H24C H 0.3851 0.4880 0.5630 0.126 Uiso 0.7 1 calc R . P A 2
C25C C 0.3063(5) 0.5304(4) 0.5394(9) 0.057(3) Uani 0.7 1 d . . P A 2
O2C1 O 0.1830(10) 0.4194(6) 0.6049(13) 0.106(7) Uani 0.5 1 d D U P A 1
C01X C 0.4444(4) -0.0999(3) 0.7127(5) 0.0666(19) Uani 1 1 d . . . . .
F019 F 0.3131(4) 0.7073(3) 0.5833(5) 0.131(3) Uani 1 1 d . . . . .
B026 B 0.3436(5) 0.7153(5) 0.6449(9) 0.093(4) Uani 1 1 d . . . . .
F00E F 0.3627(3) 0.6705(2) 0.6697(4) 0.103(2) Uani 1 1 d . . . . .
F00J F 0.2993(4) 0.7369(3) 0.6856(5) 0.127(3) Uani 1 1 d . . . . .
F00W F 0.3979(4) 0.7441(2) 0.6340(5) 0.117(3) Uani 1 1 d . . . . .
N028 N 0.5632(6) 0.7465(4) 0.6433(7) 0.108(3) Uani 1 1 d . . . . .
C02J C 0.5383(7) 0.7274(4) 0.6899(8) 0.097(4) Uani 1 1 d D . . . .
C02W C 0.5064(8) 0.7051(5) 0.7485(8) 0.116(5) Uani 1 1 d D . . . .
H02A H 0.4572 0.7049 0.7426 0.174 Uiso 1 1 calc GR . . . .
H02B H 0.5180 0.7234 0.7886 0.174 Uiso 1 1 calc GR . . . .
H02C H 0.5228 0.6720 0.7532 0.174 Uiso 1 1 calc GR . . . .
C6 C 0.6322(13) 0.6202(9) 0.3749(15) 0.051(5) Uiso 0.25 1 d D . P . .
C7 C 0.666(2) 0.6522(15) 0.336(2) 0.094(11) Uiso 0.25 1 d D . P . .
H7A H 0.6395 0.6585 0.2951 0.141 Uiso 0.25 1 calc GR . P . .
H7D H 0.7101 0.6388 0.3232 0.141 Uiso 0.25 1 calc GR . P . .
H7E H 0.6725 0.6822 0.3602 0.141 Uiso 0.25 1 calc GR . P . .
N2AA N 0.6012(15) 0.5984(11) 0.4048(18) 0.074(7) Uiso 0.25 1 d . . P . .
C043 C 0.5017(7) -0.2003(5) 0.2562(7) 0.117(5) Uani 1 1 d . . . . .
H04A H 0.4909 -0.2221 0.2193 0.176 Uiso 1 1 calc GR . . . .
H04B H 0.5337 -0.1758 0.2407 0.176 Uiso 1 1 calc GR . . . .
H04C H 0.4602 -0.1847 0.2718 0.176 Uiso 1 1 calc GR . . . .
C03P C 0.5310(8) -0.2267(5) 0.3093(9) 0.103(4) Uani 1 1 d . . . . .
N03Q N 0.5505(8) -0.2448(5) 0.3513(9) 0.134(5) Uani 1 1 d . . . . .
C049 C 0.6839(15) 0.8448(9) 0.652(2) 0.105(13) Uani 0.3333 1 d . U P . .
N03B N 0.6023(7) 0.8960(8) 0.5889(17) 0.093(9) Uani 0.3333 1 d . U P . .
C03C C 0.6345(7) 0.8721(6) 0.6186(12) 0.050(4) Uani 0.3333 1 d . U P . .
F011 F 0.4632(8) -0.0372(10) 0.3650(10) 0.113(6) Uani 0.5 1 d D U P H 1
F040 F 0.4931(12) -0.0593(10) 0.2599(9) 0.163(8) Uani 0.5 1 d D U P H 1
B041 B 0.5144(7) -0.0500(4) 0.3235(6) 0.104(3) Uani 0.5 1 d D U P H 1
F02G F 0.5657(9) -0.0132(6) 0.3205(12) 0.127(6) Uani 0.5 1 d D U P H 1
F03T F 0.5495(10) -0.0909(6) 0.3438(14) 0.155(7) Uani 0.5 1 d D U P H 1
F024 F 0.5622(11) 0.5178(6) 0.7094(9) 0.122(8) Uani 0.5 1 d D U P I 1
F0 F 0.5751(11) 0.5147(7) 0.6780(17) 0.161(12) Uani 0.5 1 d D U P I 2
F9 F 0.5071(12) 0.5579(13) 0.7423(8) 0.225(16) Uani 0.5 1 d D U P I 2
B03H B 0.5332(6) 0.5536(4) 0.6736(6) 0.098(4) Uani 1 1 d D . . . .
F02N F 0.5716(7) 0.5608(6) 0.6125(7) 0.122(6) Uani 0.5 1 d D U P I 1
F02O F 0.5629(10) 0.5931(7) 0.6617(16) 0.170(13) Uani 0.5 1 d D U P I 2
F00S F 0.4696(4) 0.5446(3) 0.6514(5) 0.137(3) Uani 1 1 d D . . . .
F03U F 0.5407(13) 0.5950(6) 0.7096(12) 0.177(13) Uani 0.5 1 d D U P I 1
B11 B 0.3355(6) -0.2133(4) 0.3556(7) 0.102(3) Uani 0.5 1 d D U P J 1
F03G F 0.3057(6) -0.2078(4) 0.4158(6) 0.118(4) Uani 0.7 1 d D U P J 1
F00O F 0.3583(9) -0.1703(4) 0.3264(9) 0.102(4) Uani 0.7 1 d D U P J 1
F02P F 0.3921(5) -0.2452(4) 0.3645(7) 0.109(3) Uani 0.7 1 d D U P J 1
F03V F 0.2950(7) -0.2368(5) 0.3107(7) 0.138(5) Uani 0.7 1 d D U P J 1
F1 F 0.5120(13) -0.0873(7) 0.2762(11) 0.159(8) Uani 0.5 1 d D U P K 2
F2 F 0.4482(8) -0.0429(10) 0.3486(11) 0.132(7) Uani 0.5 1 d D U P K 2
B0 B 0.5144(7) -0.0500(4) 0.3235(6) 0.104(3) Uani 0.5 1 d D U P K 2
F0AA F 0.5539(8) -0.0667(5) 0.3758(7) 0.104(4) Uani 0.5 1 d D U P K 2
F02H F 0.5367(10) -0.0094(6) 0.2944(10) 0.113(5) Uani 0.5 1 d D U P K 2
B11A B 0.3355(6) -0.2133(4) 0.3556(7) 0.102(3) Uani 0.5 1 d D U P L 2
F03H F 0.2716(11) -0.2099(11) 0.3794(18) 0.149(9) Uani 0.3 1 d D U P L 2
F00P F 0.354(3) -0.1653(7) 0.3443(19) 0.115(11) Uani 0.3 1 d D U P L 2
F02Q F 0.3772(17) -0.2354(11) 0.4038(16) 0.153(10) Uani 0.3 1 d D U P L 2
F03W F 0.3425(17) -0.2379(10) 0.2958(12) 0.142(9) Uani 0.3 1 d D U P L 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
Fe01 N1A 1.992(7) . ?
Fe01 N2A 2.061(6) . ?
Fe01 N1B 1.991(6) . ?
Fe01 N2B 2.035(6) . ?
Fe01 N1C 1.993(6) . ?
Fe01 N2C 2.025(8) . ?
Fe02 N3A 2.112(8) . ?
Fe02 N4A 2.069(7) . ?
Fe02 N3B 2.121(6) . ?
Fe02 N4B 2.076(7) . ?
Fe02 N3C 2.096(8) . ?
Fe02 N4C 2.058(6) . ?
C1 C2 1.3900 . ?
C1 C27C 1.3900 . ?
C1 O2C1 1.426(19) . ?
C2 C22C 1.3900 . ?
C22C C23C 1.3900 . ?
C23C C26C 1.3900 . ?
C23C N3C 1.514(10) . ?
C26C C27C 1.3900 . ?
C26C C25C 1.388(13) . ?
C27C C4 1.357(16) . ?
C4 C5 1.371(16) . ?
C4 O2C 1.45(2) . ?
C5 C24C 1.411(16) . ?
S1A C1A 1.698(10) . ?
S1A C2A 1.708(11) . ?
S2A C30A 1.710(11) . ?
S2A C31A 1.689(12) . ?
O1A C7A 1.391(9) . ?
O1A C10A 1.375(10) . ?
N1A C1A 1.323(10) . ?
N1A C01X 1.380(11) . ?
N2A C3A 1.273(11) . ?
N2A C4A 1.450(10) . ?
N3A C25A 1.437(10) . ?
N3A C28A 1.316(12) . ?
N4A C29A 1.341(12) . ?
N4A C31A 1.316(11) . ?
C2A C01X 1.379(13) . ?
C3A C01X 1.421(13) . ?
C4A C5A 1.375(11) . ?
C4A C9A 1.378(12) . ?
C5A C6A 1.395(12) . ?
C6A C7A 1.398(13) . ?
C7A C8A 1.355(11) . ?
C8A C9A 1.397(10) . ?
C10A C11A 1.390(10) . ?
C10A C15A 1.378(10) . ?
C11A C12A 1.401(11) . ?
C12A C13A 1.407(9) . ?
C13A C14A 1.397(10) . ?
C13A C16A 1.480(10) . ?
C14A C15A 1.378(12) . ?
C16A C17A 1.359(12) . ?
C16A C21A 1.399(9) . ?
C17A C18A 1.361(12) . ?
C18A C19A 1.414(10) . ?
C19A C20A 1.381(12) . ?
C19A O2A 1.45(2) . ?
C19A O2A1 1.37(2) . ?
C20A C21A 1.394(12) . ?
C22A C23A 1.333(18) . ?
C22A C27A 1.388(19) . ?
C22A O2A 1.443(19) . ?
C22A O2A1 1.50(3) . ?
C23A C24A 1.362(13) . ?
C24A C25A 1.388(16) . ?
C25A C26A 1.410(17) . ?
C26A C27A 1.412(12) . ?
C28A C29A 1.455(11) . ?
C29A C30A 1.361(13) . ?
S1B C1B 1.711(9) . ?
S1B C2B 1.688(10) . ?
S2B C31B 1.680(12) . ?
S2B C32B 1.712(12) . ?
O1B C8B 1.404(10) . ?
O1B C11B 1.387(10) . ?
O2B C20B 1.366(10) . ?
O2B C23B 1.401(11) . ?
N1B C1B 1.279(10) . ?
N1B C3B 1.409(10) . ?
N2B C4B 1.307(10) . ?
N2B C5B 1.450(9) . ?
N3B C26B 1.430(10) . ?
N3B C29B 1.318(12) . ?
N4B C30B 1.382(11) . ?
N4B C32B 1.312(12) . ?
C2B C3B 1.344(11) . ?
C3B C4B 1.430(11) . ?
C5B C6B 1.381(14) . ?
C5B C10B 1.359(13) . ?
C6B C7B 1.365(12) . ?
C7B C8B 1.413(16) . ?
C8B C9B 1.323(15) . ?
C9B C10B 1.388(11) . ?
C11B C12B 1.382(11) . ?
C11B C16B 1.387(12) . ?
C12B C13B 1.389(12) . ?
C13B C14B 1.431(11) . ?
C14B C15B 1.377(9) . ?
C14B C17B 1.484(11) . ?
C15B C16B 1.384(11) . ?
C17B C18B 1.409(10) . ?
C17B C22B 1.383(10) . ?
C18B C19B 1.388(12) . ?
C19B C20B 1.384(10) . ?
C20B C21B 1.381(10) . ?
C21B C22B 1.349(11) . ?
C23B C24B 1.379(13) . ?
C23B C28B 1.349(17) . ?
C24B C25B 1.385(11) . ?
C25B C26B 1.375(13) . ?
C26B C27B 1.393(12) . ?
C27B C28B 1.425(15) . ?
C29B C30B 1.457(14) . ?
C30B C31B 1.352(15) . ?
S1C C1C 1.697(10) . ?
S1C C2C 1.658(11) . ?
S2C C30C 1.723(12) . ?
S2C C31C 1.697(10) . ?
O1C C8C1 1.511(15) . ?
O1C C11C 1.412(9) . ?
O1C C8C 1.375(13) . ?
N1C C1C 1.283(9) . ?
N1C C3C 1.364(11) . ?
N2C C4C 1.265(11) . ?
N2C C5C1 1.522(12) . ?
N2C C5C 1.473(10) . ?
N3C C28C 1.278(11) . ?
N3C C25C 1.421(12) . ?
N4C C29C 1.362(11) . ?
N4C C31C 1.317(10) . ?
C2C C3C 1.352(11) . ?
C3C C4C 1.460(10) . ?
C10C C5C1 1.3900 . ?
C10C C9C 1.3900 . ?
C10C C5C 1.402(11) . ?
C5C1 C6C1 1.3900 . ?
C6C1 C7C1 1.3900 . ?
C7C1 C8C1 1.3900 . ?
C8C1 C9C 1.3900 . ?
C9C C8C 1.456(14) . ?
C12C C13C 1.3900 . ?
C12C C11C 1.3900 . ?
C13C C14C 1.3900 . ?
C14C C15C 1.3900 . ?
C14C C16C 1.494(8) . ?
C15C C3 1.3900 . ?
C3 C11C 1.3900 . ?
C21C C16C 1.3900 . ?
C21C C20C 1.3900 . ?
C16C C17C 1.3900 . ?
C17C C18C 1.3900 . ?
C18C C19C 1.3900 . ?
C19C C20C 1.3900 . ?
C19C O2C 1.49(2) . ?
C19C O2C1 1.33(2) . ?
C28C C29C 1.434(11) . ?
C29C C30C 1.367(11) . ?
C5C C6C 1.399(14) . ?
C6C C7C 1.374(14) . ?
C7C C8C 1.395(15) . ?
C24C C25C 1.367(15) . ?
F019 B026 1.391(17) . ?
B026 F00E 1.395(16) . ?
B026 F00J 1.340(14) . ?
B026 F00W 1.358(15) . ?
N028 C02J 1.182(18) . ?
C02J C02W 1.470(18) . ?
C6 C7 1.37(3) . ?
C6 N2AA 1.05(4) . ?
C043 C03P 1.42(2) . ?
C03P N03Q 1.05(2) . ?
C049 C03C 1.41(3) . ?
N03B C03C 1.10(3) . ?
F011 B041 1.357(18) . ?
F040 B041 1.367(18) . ?
B041 F02G 1.444(17) . ?
B041 F03T 1.395(17) . ?
F024 B03H 1.355(13) . ?
F0 B03H 1.367(17) . ?
F9 B03H 1.474(17) . ?
B03H F02N 1.453(15) . ?
B03H F02O 1.270(16) . ?
B03H F00S 1.357(12) . ?
B03H F03U 1.368(13) . ?
B11 F03G 1.349(15) . ?
B11 F00O 1.408(15) . ?
B11 F02P 1.441(15) . ?
B11 F03V 1.369(14) . ?
F1 B0 1.407(18) . ?
F2 B0 1.416(18) . ?
B0 F0AA 1.387(16) . ?
B0 F02H 1.348(15) . ?
B11A F03H 1.352(18) . ?
B11A F00P 1.404(18) . ?
B11A F02Q 1.410(18) . ?
B11A F03W 1.39(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Fe01 N2A 79.5(3) . . ?
N1A Fe01 N2B 94.4(3) . . ?
N1A Fe01 N1C 91.6(3) . . ?
N1A Fe01 N2C 172.2(3) . . ?
N1B Fe01 N1A 91.1(3) . . ?
N1B Fe01 N2A 170.5(3) . . ?
N1B Fe01 N2B 80.6(2) . . ?
N1B Fe01 N1C 89.4(2) . . ?
N1B Fe01 N2C 90.7(3) . . ?
N2B Fe01 N2A 101.5(3) . . ?
N1C Fe01 N2A 89.3(2) . . ?
N1C Fe01 N2B 168.4(3) . . ?
N1C Fe01 N2C 80.8(3) . . ?
N2C Fe01 N2A 98.4(2) . . ?
N2C Fe01 N2B 93.4(3) . . ?
N3A Fe02 N3B 101.7(3) . . ?
N4A Fe02 N3A 78.3(3) . . ?
N4A Fe02 N3B 169.7(3) . . ?
N4A Fe02 N4B 90.9(3) . . ?
N4A Fe02 N3C 91.5(3) . . ?
N4B Fe02 N3A 96.8(3) . . ?
N4B Fe02 N3B 78.8(3) . . ?
N4B Fe02 N3C 169.6(3) . . ?
N3C Fe02 N3A 93.6(3) . . ?
N3C Fe02 N3B 98.8(3) . . ?
N4C Fe02 N3A 168.0(3) . . ?
N4C Fe02 N4A 92.6(3) . . ?
N4C Fe02 N3B 88.7(2) . . ?
N4C Fe02 N4B 91.2(3) . . ?
N4C Fe02 N3C 78.6(3) . . ?
C2 C1 C27C 120.0 . . ?
C2 C1 O2C1 132.4(10) . . ?
C27C C1 O2C1 105.3(11) . . ?
C1 C2 C22C 120.0 . . ?
C23C C22C C2 120.0 . . ?
C22C C23C N3C 120.6(6) . . ?
C26C C23C C22C 120.0 . . ?
C26C C23C N3C 116.3(7) . . ?
C23C C26C C27C 120.0 . . ?
C25C C26C C27C 121.4(7) . . ?
C26C C27C C1 120.0 . . ?
C4 C27C C26C 118.9(8) . . ?
C27C C4 C5 121.7(11) . . ?
C27C C4 O2C 123.6(11) . . ?
C5 C4 O2C 114.6(13) . . ?
C4 C5 C24C 118.0(11) . . ?
C1A S1A C2A 90.5(4) . . ?
C31A S2A C30A 90.0(5) . . ?
C10A O1A C7A 116.8(5) . . ?
C1A N1A Fe01 134.1(6) . . ?
C1A N1A C01X 112.0(8) . . ?
C01X N1A Fe01 113.8(5) . . ?
C3A N2A Fe01 114.2(6) . . ?
C3A N2A C4A 117.6(6) . . ?
C4A N2A Fe01 128.0(5) . . ?
C25A N3A Fe02 131.1(6) . . ?
C28A N3A Fe02 113.8(6) . . ?
C28A N3A C25A 114.7(8) . . ?
C29A N4A Fe02 114.8(5) . . ?
C31A N4A Fe02 135.8(7) . . ?
C31A N4A C29A 109.4(8) . . ?
N1A C1A S1A 113.9(7) . . ?
C01X C2A S1A 110.5(7) . . ?
N2A C3A C01X 117.6(8) . . ?
C5A C4A N2A 118.4(8) . . ?
C5A C4A C9A 121.0(8) . . ?
C9A C4A N2A 120.5(7) . . ?
C4A C5A C6A 120.4(9) . . ?
C5A C6A C7A 117.9(8) . . ?
O1A C7A C6A 117.0(8) . . ?
C8A C7A O1A 121.4(8) . . ?
C8A C7A C6A 121.5(8) . . ?
C7A C8A C9A 120.3(8) . . ?
C4A C9A C8A 118.8(7) . . ?
O1A C10A C11A 116.6(6) . . ?
O1A C10A C15A 123.7(7) . . ?
C15A C10A C11A 119.7(7) . . ?
C10A C11A C12A 120.5(6) . . ?
C11A C12A C13A 120.2(6) . . ?
C12A C13A C16A 120.3(6) . . ?
C14A C13A C12A 117.3(7) . . ?
C14A C13A C16A 122.4(6) . . ?
C15A C14A C13A 122.5(7) . . ?
C14A C15A C10A 119.7(7) . . ?
C17A C16A C13A 121.2(7) . . ?
C17A C16A C21A 118.2(7) . . ?
C21A C16A C13A 120.6(7) . . ?
C16A C17A C18A 122.9(8) . . ?
C17A C18A C19A 118.5(8) . . ?
C18A C19A O2A 114.0(10) . . ?
C20A C19A C18A 120.5(8) . . ?
C20A C19A O2A 125.1(9) . . ?
O2A1 C19A C18A 114.3(13) . . ?
O2A1 C19A C20A 121.7(12) . . ?
C19A C20A C21A 118.4(7) . . ?
C20A C21A C16A 121.3(7) . . ?
C23A C22A C27A 124.3(9) . . ?
C23A C22A O2A 109.0(13) . . ?
C23A C22A O2A1 131.8(13) . . ?
C27A C22A O2A 126.4(13) . . ?
C27A C22A O2A1 103.7(13) . . ?
C22A C23A C24A 119.5(11) . . ?
C23A C24A C25A 120.3(12) . . ?
C24A C25A N3A 117.9(10) . . ?
C24A C25A C26A 120.1(9) . . ?
C26A C25A N3A 122.0(9) . . ?
C25A C26A C27A 118.8(12) . . ?
C22A C27A C26A 116.9(13) . . ?
N3A C28A C29A 116.9(8) . . ?
N4A C29A C28A 116.0(7) . . ?
N4A C29A C30A 117.4(8) . . ?
C30A C29A C28A 126.6(9) . . ?
C29A C30A S2A 108.0(8) . . ?
N4A C31A S2A 115.1(8) . . ?
C22A O2A C19A 113.2(14) . . ?
C19A O2A1 C22A 114.3(17) . . ?
C2B S1B C1B 90.1(4) . . ?
C31B S2B C32B 90.4(5) . . ?
C11B O1B C8B 118.0(7) . . ?
C20B O2B C23B 116.0(6) . . ?
C1B N1B Fe01 136.6(6) . . ?
C1B N1B C3B 110.5(7) . . ?
C3B N1B Fe01 112.9(5) . . ?
C4B N2B Fe01 115.3(5) . . ?
C4B N2B C5B 115.8(6) . . ?
C5B N2B Fe01 128.7(5) . . ?
C26B N3B Fe02 129.1(6) . . ?
C29B N3B Fe02 114.2(6) . . ?
C29B N3B C26B 116.7(7) . . ?
C30B N4B Fe02 113.9(6) . . ?
C32B N4B Fe02 133.6(7) . . ?
C32B N4B C30B 111.9(8) . . ?
N1B C1B S1B 114.8(6) . . ?
C3B C2B S1B 110.5(7) . . ?
N1B C3B C4B 115.5(7) . . ?
C2B C3B N1B 114.2(8) . . ?
C2B C3B C4B 130.3(8) . . ?
N2B C4B C3B 115.7(7) . . ?
C6B C5B N2B 119.8(8) . . ?
C10B C5B N2B 119.9(8) . . ?
C10B C5B C6B 120.3(8) . . ?
C7B C6B C5B 120.5(10) . . ?
C6B C7B C8B 117.9(10) . . ?
O1B C8B C7B 116.2(10) . . ?
C9B C8B O1B 122.7(10) . . ?
C9B C8B C7B 121.1(8) . . ?
C8B C9B C10B 120.6(10) . . ?
C5B C10B C9B 119.4(10) . . ?
O1B C11B C16B 125.4(7) . . ?
C12B C11B O1B 114.8(7) . . ?
C12B C11B C16B 119.8(8) . . ?
C11B C12B C13B 120.3(8) . . ?
C12B C13B C14B 120.2(7) . . ?
C13B C14B C17B 120.3(7) . . ?
C15B C14B C13B 117.6(7) . . ?
C15B C14B C17B 122.1(7) . . ?
C14B C15B C16B 121.9(7) . . ?
C15B C16B C11B 120.1(7) . . ?
C18B C17B C14B 120.2(6) . . ?
C22B C17B C14B 122.7(7) . . ?
C22B C17B C18B 117.0(7) . . ?
C19B C18B C17B 119.7(7) . . ?
C20B C19B C18B 121.2(7) . . ?
O2B C20B C19B 123.1(7) . . ?
O2B C20B C21B 117.8(6) . . ?
C21B C20B C19B 118.6(7) . . ?
C22B C21B C20B 120.3(7) . . ?
C21B C22B C17B 123.2(7) . . ?
C24B C23B O2B 117.4(10) . . ?
C28B C23B O2B 121.2(9) . . ?
C28B C23B C24B 121.4(9) . . ?
C23B C24B C25B 118.8(10) . . ?
C26B C25B C24B 121.1(8) . . ?
C25B C26B N3B 120.0(7) . . ?
C25B C26B C27B 120.3(8) . . ?
C27B C26B N3B 119.6(9) . . ?
C26B C27B C28B 117.5(10) . . ?
C23B C28B C27B 120.6(9) . . ?
N3B C29B C30B 117.1(7) . . ?
N4B C30B C29B 115.9(9) . . ?
C31B C30B N4B 113.3(9) . . ?
C31B C30B C29B 130.6(9) . . ?
C30B C31B S2B 111.5(8) . . ?
N4B C32B S2B 112.9(8) . . ?
C2C S1C C1C 89.8(5) . . ?
C31C S2C C30C 91.0(4) . . ?
C11C O1C C8C1 136.8(9) . . ?
C8C O1C C11C 116.3(9) . . ?
C1C N1C Fe01 136.4(7) . . ?
C1C N1C C3C 110.9(7) . . ?
C3C N1C Fe01 112.8(5) . . ?
C4C N2C Fe01 114.4(5) . . ?
C4C N2C C5C1 98.1(9) . . ?
C4C N2C C5C 120.3(8) . . ?
C5C1 N2C Fe01 147.0(7) . . ?
C5C N2C Fe01 125.3(6) . . ?
C23C N3C Fe02 110.5(9) . . ?
C28C N3C Fe02 114.7(5) . . ?
C28C N3C C23C 134.8(10) . . ?
C28C N3C C25C 112.2(10) . . ?
C25C N3C Fe02 133.1(8) . . ?
C29C N4C Fe02 112.7(5) . . ?
C31C N4C Fe02 134.8(7) . . ?
C31C N4C C29C 112.4(7) . . ?
N1C C1C S1C 114.4(8) . . ?
C3C C2C S1C 111.0(8) . . ?
N1C C3C C4C 114.8(7) . . ?
C2C C3C N1C 113.9(8) . . ?
C2C C3C C4C 131.2(9) . . ?
N2C C4C C3C 116.8(8) . . ?
C5C1 C10C C9C 120.0 . . ?
C9C C10C C5C 118.0(7) . . ?
C10C C5C1 N2C 115.7(7) . . ?
C10C C5C1 C6C1 120.0 . . ?
C6C1 C5C1 N2C 120.5(7) . . ?
C5C1 C6C1 C7C1 120.0 . . ?
C8C1 C7C1 C6C1 120.0 . . ?
C7C1 C8C1 O1C 123.7(7) . . ?
C7C1 C8C1 C9C 120.0 . . ?
C9C C8C1 O1C 111.3(9) . . ?
C10C C9C C8C 119.3(7) . . ?
C8C1 C9C C10C 120.0 . . ?
C13C C12C C11C 120.0 . . ?
C12C C13C C14C 120.0 . . ?
C13C C14C C15C 120.0 . . ?
C13C C14C C16C 122.1(6) . . ?
C15C C14C C16C 117.8(6) . . ?
C3 C15C C14C 120.0 . . ?
C15C C3 C11C 120.0 . . ?
C12C C11C O1C 114.5(6) . . ?
C3 C11C O1C 125.4(6) . . ?
C3 C11C C12C 120.0 . . ?
C16C C21C C20C 120.0 . . ?
C21C C16C C14C 122.1(5) . . ?
C17C C16C C14C 117.8(5) . . ?
C17C C16C C21C 120.0 . . ?
C16C C17C C18C 120.0 . . ?
C17C C18C C19C 120.0 . . ?
C18C C19C C20C 120.0 . . ?
C18C C19C O2C 131.8(9) . . ?
C20C C19C O2C 107.9(9) . . ?
O2C1 C19C C18C 116.8(11) . . ?
O2C1 C19C C20C 121.9(10) . . ?
C19C C20C C21C 120.0 . . ?
N3C C28C C29C 116.9(8) . . ?
N4C C29C C28C 117.0(7) . . ?
N4C C29C C30C 114.9(8) . . ?
C30C C29C C28C 128.1(9) . . ?
C29C C30C S2C 108.6(8) . . ?
N4C C31C S2C 113.1(8) . . ?
C4 O2C C19C 109.1(16) . . ?
C10C C5C N2C 118.1(8) . . ?
C6C C5C N2C 118.7(7) . . ?
C6C C5C C10C 123.1(8) . . ?
C7C C6C C5C 118.7(9) . . ?
C6C C7C C8C 120.8(10) . . ?
O1C C8C C9C 115.6(9) . . ?
O1C C8C C7C 123.6(10) . . ?
C7C C8C C9C 119.4(10) . . ?
C25C C24C C5 121.4(10) . . ?
C26C C25C N3C 122.9(9) . . ?
C24C C25C C26C 117.7(9) . . ?
C24C C25C N3C 119.2(9) . . ?
C19C O2C1 C1 104.0(16) . . ?
N1A C01X C3A 114.8(8) . . ?
C2A C01X N1A 113.2(8) . . ?
C2A C01X C3A 131.8(9) . . ?
F019 B026 F00E 106.8(10) . . ?
F00J B026 F019 109.2(9) . . ?
F00J B026 F00E 111.2(14) . . ?
F00J B026 F00W 110.4(10) . . ?
F00W B026 F019 107.2(14) . . ?
F00W B026 F00E 111.9(8) . . ?
N028 C02J C02W 178.3(14) . . ?
N2AA C6 C7 173(4) . . ?
N03Q C03P C043 175.7(16) . . ?
N03B C03C C049 172(2) . . ?
F011 B041 F040 113.0(15) . . ?
F011 B041 F02G 111.3(15) . . ?
F011 B041 F03T 114.1(15) . . ?
F040 B041 F02G 108.2(15) . . ?
F040 B041 F03T 105.6(16) . . ?
F03T B041 F02G 104.1(13) . . ?
F024 B03H F02N 109.0(13) . . ?
F024 B03H F00S 115.4(13) . . ?
F024 B03H F03U 107.2(13) . . ?
F0 B03H F9 102.6(16) . . ?
F02O B03H F0 114.8(15) . . ?
F02O B03H F9 105.4(17) . . ?
F02O B03H F00S 121.8(13) . . ?
F00S B03H F0 115.8(14) . . ?
F00S B03H F9 89.9(14) . . ?
F00S B03H F02N 103.5(9) . . ?
F00S B03H F03U 115.4(13) . . ?
F03U B03H F02N 105.6(15) . . ?
F03G B11 F00O 114.5(12) . . ?
F03G B11 F02P 107.4(12) . . ?
F03G B11 F03V 112.7(12) . . ?
F00O B11 F02P 109.0(12) . . ?
F03V B11 F00O 108.7(14) . . ?
F03V B11 F02P 103.9(11) . . ?
F1 B0 F2 108.2(15) . . ?
F0AA B0 F1 106.3(14) . . ?
F0AA B0 F2 107.5(13) . . ?
F02H B0 F1 109.9(14) . . ?
F02H B0 F2 109.7(15) . . ?
F02H B0 F0AA 115.1(14) . . ?
F03H B11A F00P 103(3) . . ?
F03H B11A F02Q 109.6(19) . . ?
F03H B11A F03W 115.6(17) . . ?
F00P B11A F02Q 112(2) . . ?
F03W B11A F00P 107.8(19) . . ?
F03W B11A F02Q 108.4(17) . . ?


_olex2_exptl_crystal_mounting_method 
'Cold mounted in a CO2 atmosphere in cryotox oil.'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.62(3)
2 0.38(3)


# start Validation Reply Form
_vrf_STRVA01_fl665_200k_a        
;
PROBLEM: Flack test results are ambiguous.
RESPONSE:'For intermediate values of _refine_ls_abs_structure_flack, a partial 
mix of enantiomers may be present and this fact is discussed in the manuscript,
i.e racemic twinning. A low s.u. 0.030 is within the 3 sigma confidnece limits, and 
a heavy atom (Fe) is present in the material.'
;
_vrf_PLAT601_fl665_200k_a        
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 210 Ang**3
RESPONSE: 'The max and min residual peak parameters are well within acceptable
ranges, and there is therefore no evidence of missing solvent. The residual peaks 
are small, and not of any chemical sense.'
;
_vrf_PLAT084_fl665_200k_a        
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.27 Report
RESPONSE: The structure was obtianed at 200 K, therefore a significant degree of
disotrion to the thermal eelpsiods is observed due to molecular vibration. There is
also a significant amount of sacttered residual electron density of very low
quantities leading to this value being slightly higher.'
;
_vrf_PLAT315_fl665_200k_a        
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C049 Check
RESPONSE:'Due to low occupancy and effect on shift values, hydrogen atoms on 
the partially occupied (0.33) solvent atoms, the hydrogens on the corresponding 
C049 have been ommitted from the model, although have been 
accounted for in the chemical formula.'
;
# end Validation Reply Form

