# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_id175
_database_code_depnum_ccdc_archive 'CCDC 1825075'
_audit_update_record             
;
2018-02-21 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;
_audit_creation_date             2017-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C54 H42 B2 F2 Fe N6 O8, 3(C H2 Cl2)'
_chemical_formula_sum            'C57 H48 B2 Cl6 F2 Fe N6 O8'
_chemical_formula_weight         1273.18
_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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.9086(17)
_cell_length_b                   15.6856(13)
_cell_length_c                   31.456(3)
_cell_angle_alpha                90
_cell_angle_beta                 139.855(2)
_cell_angle_gamma                90
_cell_volume                     5696.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3465
_cell_measurement_temperature    120
_cell_measurement_theta_max      22.77
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0732 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.8228.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1120
_diffrn_reflns_av_unetI/netI     0.1355
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            47833
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.598
_diffrn_reflns_theta_min         1.760
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7849
_reflns_number_total             15863
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         15863
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.004
_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)+(0.0100P)²+5.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1174
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H8(0.031) H9(0.037) H10(0.038) H11(0.034) H12(0.027) H14(0.029)
 H15(0.033) H16(0.035) H17(0.032) H18(0.029) H20(0.03) H21(0.038) H22(0.04)
 H23(0.043) H24(0.033) H26(0.047) H27(0.074) H28(0.082) H29(0.06) H30(0.038)
 H32(0.039) H33(0.049) H35(0.057) H37(0.057) H38(0.051) H40(0.034) H41A(0.099)
 H41B(0.099) H42A(0.118) H42B(0.118) H42C(0.118) H44(0.03) H46(0.037)
 H47(0.037) H49(0.033) H51(0.037) H52(0.036) H53A(0.04) H53B(0.04) H54A(0.065)
 H54B(0.065) H54C(0.065) H3SA(0.066) H3SB(0.066) H2SA(0.064) H2SB(0.064)
 H1SA(0.099) H1SB(0.099)
 Fixed X: H8(0.7243) H9(0.8514) H10(0.7866) H11(0.5959) H12(0.4663)
 H14(0.4435) H15(0.3576) H16(0.1897) H17(0.1094) H18(0.1948) H20(0.0795) H21(-
 0.0973) H22(-0.1748) H23(-0.0785) H24(0.1017) H26(0.2638) H27(0.2614)
 H28(0.317) H29(0.3869) H30(0.393) H32(0.6458) H33(0.7959) H35(0.9477)
 H37(0.9839) H38(0.8344) H40(0.6747) H41A(1.2089) H41B(1.1496) H42A(1.0043)
 H42B(1.0627) H42C(1.1295) H44(0.4253) H46(0.3795) H47(0.3401) H49(0.3878)
 H51(0.4336) H52(0.4508) H53A(0.3772) H53B(0.2505) H54A(0.1814) H54B(0.3076)
 H54C(0.2347) H3SA(0.2135) H3SB(0.2297) H2SA(0.9321) H2SB(1.0334) H1SA(0.8693)
 H1SB(0.8728)
 Fixed Y: H8(0.2054) H9(0.1131) H10(0.0298) H11(0.0426) H12(0.1314)
 H14(0.0437) H15(-0.0871) H16(-0.0906) H17(0.0363) H18(0.1663) H20(0.5286)
 H21(0.5997) H22(0.6271) H23(0.5808) H24(0.5138) H26(0.6564) H27(0.7835)
 H28(0.7826) H29(0.6592) H30(0.5318) H32(0.5452) H33(0.5798) H35(0.5358)
 H37(0.2851) H38(0.2519) H40(0.2963) H41A(0.4052) H41B(0.3322) H42A(0.3154)
 H42B(0.389) H42C(0.3008) H44(0.4232) H46(0.4478) H47(0.3943) H49(0.1521)
 H51(0.1286) H52(0.1802) H53A(0.1215) H53B(0.1342) H54A(0.1802) H54B(0.1669)
 H54C(0.0863) H3SA(0.6457) H3SB(0.5593) H2SA(0.2873) H2SB(0.3189) H1SA(0.3537)
 H1SB(0.3668)
 Fixed Z: H8(0.2084) H9(0.2288) H10(0.1439) H11(0.0373) H12(0.0168)
 H14(0.1063) H15(0.0523) H16(-0.062) H17(-0.1226) H18(-0.0688) H20(0.0076) H21(-
 0.076) H22(-0.1767) H23(-0.1956) H24(-0.1114) H26(0.0248) H27(-0.0155) H28(-
 0.0621) H29(-0.0631) H30(-0.0216) H32(0.2964) H33(0.4072) H35(0.5263)
 H37(0.5701) H38(0.4596) H40(0.3414) H41A(0.7146) H41B(0.6607) H42A(0.6496)
 H42B(0.7029) H42C(0.7247) H44(0.2747) H46(0.3321) H47(0.3819) H49(0.3605)
 H51(0.3042) H52(0.2436) H53A(0.4284) H53B(0.3531) H54A(0.3893) H54B(0.4642)
 H54C(0.4164) H3SA(0.1444) H3SB(0.178) H2SA(0.4024) H2SB(0.4155) H1SA(0.1747)
 H1SB(0.2267)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.40122(4) 0.35942(3) 0.10605(2) 0.01754(10) Uani 1 1 d . . . . .
F1 F 0.71226(15) 0.47164(11) 0.18823(9) 0.0252(4) Uani 1 1 d . . . . .
F2 F 0.09039(15) 0.24705(11) 0.02384(9) 0.0264(4) Uani 1 1 d . . . . .
O1 O 0.61035(17) 0.45877(13) 0.20704(10) 0.0219(5) Uani 1 1 d . . . . .
O2 O 0.28364(19) 0.26990(13) 0.12243(11) 0.0242(5) Uani 1 1 d . . . . .
O3 O 0.51414(17) 0.47217(13) 0.09589(10) 0.0222(5) Uani 1 1 d . . . . .
O4 O 0.16539(17) 0.37470(12) 0.03236(10) 0.0207(5) Uani 1 1 d . . . . .
O5 O 0.62165(17) 0.34227(13) 0.15985(10) 0.0212(5) Uani 1 1 d . . . . .
O6 O 0.21471(17) 0.23839(13) 0.02060(10) 0.0218(5) Uani 1 1 d . . . . .
O7 O 1.0638(3) 0.4422(2) 0.62266(15) 0.0696(10) Uani 1 1 d . . . . .
O8 O 0.3293(2) 0.24422(14) 0.40262(12) 0.0326(6) Uani 1 1 d . . . . .
N1 N 0.5243(2) 0.41393(15) 0.19013(13) 0.0193(6) Uani 1 1 d . . . . .
N2 N 0.3810(2) 0.31421(15) 0.15308(13) 0.0200(6) Uani 1 1 d . . . . .
N3 N 0.4112(2) 0.44928(16) 0.07014(13) 0.0207(6) Uani 1 1 d . . . . .
N4 N 0.2529(2) 0.41176(15) 0.04761(12) 0.0193(6) Uani 1 1 d . . . . .
N5 N 0.5201(2) 0.30209(15) 0.12647(12) 0.0178(6) Uani 1 1 d . . . . .
N6 N 0.3227(2) 0.26010(15) 0.05269(12) 0.0180(6) Uani 1 1 d . . . . .
C1 C 0.5441(3) 0.39204(19) 0.23838(15) 0.0211(7) Uani 1 1 d . . . . .
C2 C 0.4520(3) 0.33698(18) 0.21421(15) 0.0206(7) Uani 1 1 d . . . . .
C3 C 0.3247(3) 0.50249(19) 0.02874(15) 0.0187(7) Uani 1 1 d . . . . .
C4 C 0.2250(3) 0.47583(19) 0.01044(15) 0.0182(7) Uani 1 1 d . . . . .
C5 C 0.4978(3) 0.22786(19) 0.09902(15) 0.0191(7) Uani 1 1 d . . . . .
C6 C 0.3809(3) 0.20126(19) 0.05782(15) 0.0195(7) Uani 1 1 d . . . . .
C7 C 0.5817(3) 0.17642(19) 0.11060(16) 0.0204(7) Uani 1 1 d . . . . .
C8 C 0.6974(3) 0.1714(2) 0.17371(16) 0.0259(8) Uani 1 1 d . . . . .
H8 H 0.7243 0.2054 0.2084 0.031 Uiso 1 1 calc R . . . .
C9 C 0.7731(3) 0.1169(2) 0.18575(18) 0.0307(8) Uani 1 1 d . . . . .
H9 H 0.8514 0.1131 0.2288 0.037 Uiso 1 1 calc R . . . .
C10 C 0.7349(3) 0.0679(2) 0.13526(18) 0.0313(8) Uani 1 1 d . . . . .
H10 H 0.7866 0.0298 0.1439 0.038 Uiso 1 1 calc R . . . .
C11 C 0.6214(3) 0.0746(2) 0.07227(18) 0.0284(8) Uani 1 1 d . . . . .
H11 H 0.5959 0.0426 0.0373 0.034 Uiso 1 1 calc R . . . .
C12 C 0.5446(3) 0.12795(19) 0.06001(16) 0.0225(7) Uani 1 1 d . . . . .
H12 H 0.4663 0.1314 0.0168 0.027 Uiso 1 1 calc R . . . .
C13 C 0.3281(3) 0.11747(19) 0.02436(15) 0.0199(7) Uani 1 1 d . . . . .
C14 C 0.3755(3) 0.04228(19) 0.05975(16) 0.0241(7) Uani 1 1 d . . . . .
H14 H 0.4435 0.0437 0.1063 0.029 Uiso 1 1 calc R . . . .
C15 C 0.3244(3) -0.0355(2) 0.02776(17) 0.0275(8) Uani 1 1 d . . . . .
H15 H 0.3576 -0.0871 0.0523 0.033 Uiso 1 1 calc R . . . .
C16 C 0.2251(3) -0.0376(2) -0.04003(18) 0.0289(8) Uani 1 1 d . . . . .
H16 H 0.1897 -0.0906 -0.0620 0.035 Uiso 1 1 calc R . . . .
C17 C 0.1772(3) 0.0379(2) -0.07605(17) 0.0263(8) Uani 1 1 d . . . . .
H17 H 0.1094 0.0363 -0.1226 0.032 Uiso 1 1 calc R . . . .
C18 C 0.2279(3) 0.1148(2) -0.04416(16) 0.0246(7) Uani 1 1 d . . . . .
H18 H 0.1948 0.1663 -0.0688 0.029 Uiso 1 1 calc R . . . .
C19 C 0.1091(3) 0.51475(19) -0.04310(15) 0.0197(7) Uani 1 1 d . . . . .
C20 C 0.0486(3) 0.5400(2) -0.03328(16) 0.0249(7) Uani 1 1 d . . . . .
H20 H 0.0795 0.5286 0.0076 0.030 Uiso 1 1 calc R . . . .
C21 C -0.0568(3) 0.5819(2) -0.08315(18) 0.0321(8) Uani 1 1 d . . . . .
H21 H -0.0973 0.5997 -0.0760 0.038 Uiso 1 1 calc R . . . .
C22 C -0.1031(3) 0.5978(2) -0.14300(18) 0.0336(9) Uani 1 1 d . . . . .
H22 H -0.1748 0.6271 -0.1767 0.040 Uiso 1 1 calc R . . . .
C23 C -0.0453(3) 0.5713(2) -0.15393(18) 0.0354(9) Uani 1 1 d . . . . .
H23 H -0.0785 0.5808 -0.1956 0.043 Uiso 1 1 calc R . . . .
C24 C 0.0612(3) 0.5307(2) -0.10411(16) 0.0275(8) Uani 1 1 d . . . . .
H24 H 0.1017 0.5138 -0.1114 0.033 Uiso 1 1 calc R . . . .
C25 C 0.3278(3) 0.5818(2) 0.00514(16) 0.0250(8) Uani 1 1 d . . . . .
C26 C 0.2889(3) 0.6566(2) 0.00698(19) 0.0388(9) Uani 1 1 d . . . . .
H26 H 0.2638 0.6564 0.0248 0.047 Uiso 1 1 calc R . . . .
C27 C 0.2866(4) 0.7320(3) -0.0174(2) 0.0616(14) Uani 1 1 d . . . . .
H27 H 0.2614 0.7835 -0.0155 0.074 Uiso 1 1 calc R . . . .
C28 C 0.3211(4) 0.7315(3) -0.0442(2) 0.0680(16) Uani 1 1 d . . . . .
H28 H 0.3170 0.7826 -0.0621 0.082 Uiso 1 1 calc R . . . .
C29 C 0.3615(3) 0.6582(3) -0.04542(19) 0.0498(12) Uani 1 1 d . . . . .
H29 H 0.3869 0.6592 -0.0631 0.060 Uiso 1 1 calc R . . . .
C30 C 0.3652(3) 0.5826(2) -0.02077(17) 0.0318(8) Uani 1 1 d . . . . .
H30 H 0.3930 0.5318 -0.0216 0.038 Uiso 1 1 calc R . . . .
C31 C 0.6446(3) 0.4155(2) 0.30805(16) 0.0253(8) Uani 1 1 d . . . . .
C32 C 0.6827(3) 0.5017(2) 0.32851(18) 0.0325(8) Uani 1 1 d . . . . .
H32 H 0.6458 0.5452 0.2964 0.039 Uiso 1 1 calc R . . . .
C33 C 0.7724(3) 0.5220(2) 0.3943(2) 0.0408(10) Uani 1 1 d . . . . .
H33 H 0.7959 0.5798 0.4072 0.049 Uiso 1 1 calc R . . . .
C34 C 0.8299(3) 0.4590(3) 0.44275(18) 0.0358(9) Uani 1 1 d . . . . .
C35 C 0.9234(3) 0.4784(3) 0.5120(2) 0.0477(11) Uani 1 1 d . . . . .
H35 H 0.9477 0.5358 0.5263 0.057 Uiso 1 1 calc R . . . .
C36 C 0.9772(3) 0.4149(3) 0.5573(2) 0.0492(11) Uani 1 1 d . . . . .
C37 C 0.9447(3) 0.3289(3) 0.5380(2) 0.0475(11) Uani 1 1 d . . . . .
H37 H 0.9839 0.2851 0.5701 0.057 Uiso 1 1 calc R . . . .
C38 C 0.8563(3) 0.3098(3) 0.47267(19) 0.0427(10) Uani 1 1 d . . . . .
H38 H 0.8344 0.2519 0.4596 0.051 Uiso 1 1 calc R . . . .
C39 C 0.7962(3) 0.3730(2) 0.42389(18) 0.0325(9) Uani 1 1 d . . . . .
C40 C 0.7002(3) 0.3537(2) 0.35491(16) 0.0285(8) Uani 1 1 d . . . . .
H40 H 0.6747 0.2963 0.3414 0.034 Uiso 1 1 calc R . . . .
C41 C 1.1338(4) 0.3792(4) 0.6740(2) 0.0821(18) Uani 1 1 d . . . . .
H41A H 1.2089 0.4052 0.7146 0.099 Uiso 1 1 calc R . . . .
H41B H 1.1496 0.3322 0.6607 0.099 Uiso 1 1 calc R . . . .
C42 C 1.0776(4) 0.3429(4) 0.6891(2) 0.0786(17) Uani 1 1 d . . . . .
H42A H 1.0043 0.3154 0.6496 0.118 Uiso 1 1 calc GR . . . .
H42B H 1.0627 0.3890 0.7029 0.118 Uiso 1 1 calc GR . . . .
H42C H 1.1295 0.3008 0.7247 0.118 Uiso 1 1 calc GR . . . .
C43 C 0.4386(3) 0.3082(2) 0.25306(15) 0.0236(7) Uani 1 1 d . . . . .
C44 C 0.4236(3) 0.3636(2) 0.27932(15) 0.0254(7) Uani 1 1 d . . . . .
H44 H 0.4253 0.4232 0.2747 0.030 Uiso 1 1 calc R . . . .
C45 C 0.4053(3) 0.3334(2) 0.31386(15) 0.0231(7) Uani 1 1 d . . . . .
C46 C 0.3804(3) 0.3879(2) 0.33703(17) 0.0306(8) Uani 1 1 d . . . . .
H46 H 0.3795 0.4478 0.3321 0.037 Uiso 1 1 calc R . . . .
C47 C 0.3573(3) 0.3562(2) 0.36671(17) 0.0306(8) Uani 1 1 d . . . . .
H47 H 0.3401 0.3943 0.3819 0.037 Uiso 1 1 calc R . . . .
C48 C 0.3587(3) 0.2674(2) 0.37497(16) 0.0264(8) Uani 1 1 d . . . . .
C49 C 0.3850(3) 0.2117(2) 0.35403(17) 0.0273(8) Uani 1 1 d . . . . .
H49 H 0.3878 0.1521 0.3605 0.033 Uiso 1 1 calc R . . . .
C50 C 0.4080(3) 0.2446(2) 0.32247(16) 0.0247(7) Uani 1 1 d . . . . .
C51 C 0.4285(3) 0.1882(2) 0.29694(17) 0.0308(8) Uani 1 1 d . . . . .
H51 H 0.4336 0.1286 0.3042 0.037 Uiso 1 1 calc R . . . .
C52 C 0.4407(3) 0.2188(2) 0.26213(17) 0.0299(8) Uani 1 1 d . . . . .
H52 H 0.4508 0.1802 0.2436 0.036 Uiso 1 1 calc R . . . .
C53 C 0.3049(3) 0.1553(2) 0.39876(18) 0.0337(9) Uani 1 1 d . . . . .
H53A H 0.3772 0.1215 0.4284 0.040 Uiso 1 1 calc R . . . .
H53B H 0.2505 0.1342 0.3531 0.040 Uiso 1 1 calc R . . . .
C54 C 0.2527(4) 0.1464(2) 0.4189(2) 0.0436(10) Uani 1 1 d . . . . .
H54A H 0.1814 0.1802 0.3893 0.065 Uiso 1 1 calc GR . . . .
H54B H 0.3076 0.1669 0.4642 0.065 Uiso 1 1 calc GR . . . .
H54C H 0.2347 0.0863 0.4164 0.065 Uiso 1 1 calc GR . . . .
B1 B 0.6152(3) 0.4365(2) 0.16322(18) 0.0211(8) Uani 1 1 d . . . . .
B2 B 0.1886(3) 0.2820(2) 0.04986(19) 0.0212(8) Uani 1 1 d . . . . .
Cl4 Cl 0.96680(10) 0.18706(7) 0.36546(6) 0.0579(3) Uani 1 1 d . . . . .
Cl5 Cl 0.31987(10) 0.54959(7) 0.15292(6) 0.0574(3) Uani 1 1 d . . . . .
Cl6 Cl 0.38338(13) 0.64760(9) 0.25484(7) 0.0814(4) Uani 1 1 d . . . . .
Cl1 Cl 0.94621(10) 0.48242(8) 0.22482(6) 0.0593(3) Uani 1 1 d . . . . .
Cl2 Cl 1.04515(13) 0.31487(10) 0.27771(7) 0.0926(5) Uani 1 1 d . . . . .
Cl3 Cl 0.85978(14) 0.35380(11) 0.31405(7) 0.1103(6) Uani 1 1 d . U . . .
C3S C 0.2700(4) 0.6011(3) 0.1771(2) 0.0554(12) Uani 1 1 d . . . . .
H3SA H 0.2135 0.6457 0.1444 0.066 Uiso 1 1 calc R . . . .
H3SB H 0.2297 0.5593 0.1780 0.066 Uiso 1 1 calc R . . . .
C2S C 0.9562(4) 0.2915(3) 0.3827(2) 0.0537(12) Uani 1 1 d . . . . .
H2SA H 0.9321 0.2873 0.4024 0.064 Uiso 1 1 calc R . . . .
H2SB H 1.0334 0.3189 0.4155 0.064 Uiso 1 1 calc R . . . .
C1S C 0.9174(4) 0.3746(3) 0.2195(2) 0.0828(17) Uani 1 1 d . . . . .
H1SA H 0.8693 0.3537 0.1747 0.099 Uiso 1 1 calc R . . . .
H1SB H 0.8728 0.3668 0.2267 0.099 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.916(3) . ?
Fe1 N2 1.908(3) . ?
Fe1 N3 1.898(3) . ?
Fe1 N4 1.909(3) . ?
Fe1 N5 1.914(2) . ?
Fe1 N6 1.901(2) . ?
F1 B1 1.361(4) . ?
F2 B2 1.364(4) . ?
O1 N1 1.378(3) . ?
O1 B1 1.487(4) . ?
O2 N2 1.372(3) . ?
O2 B2 1.485(4) . ?
O3 N3 1.379(3) . ?
O3 B1 1.488(4) . ?
O4 N4 1.369(3) . ?
O4 B2 1.497(4) . ?
O5 N5 1.374(3) . ?
O5 B1 1.493(4) . ?
O6 N6 1.375(3) . ?
O6 B2 1.481(4) . ?
O7 C36 1.393(5) . ?
O7 C41 1.435(6) . ?
O8 C48 1.366(4) . ?
O8 C53 1.439(4) . ?
N1 C1 1.314(4) . ?
N2 C2 1.305(4) . ?
N3 C3 1.306(4) . ?
N4 C4 1.317(4) . ?
N5 C5 1.317(4) . ?
N6 C6 1.307(4) . ?
C1 C2 1.458(4) . ?
C1 C31 1.466(4) . ?
C2 C43 1.485(4) . ?
C3 C4 1.457(4) . ?
C3 C25 1.471(4) . ?
C4 C19 1.474(4) . ?
C5 C6 1.446(4) . ?
C5 C7 1.484(4) . ?
C6 C13 1.486(4) . ?
C7 C8 1.397(4) . ?
C7 C12 1.392(4) . ?
C8 C9 1.388(4) . ?
C9 C10 1.386(5) . ?
C10 C11 1.382(5) . ?
C11 C12 1.389(4) . ?
C13 C14 1.381(4) . ?
C13 C18 1.398(4) . ?
C14 C15 1.389(4) . ?
C15 C16 1.383(5) . ?
C16 C17 1.390(4) . ?
C17 C18 1.376(4) . ?
C19 C20 1.392(4) . ?
C19 C24 1.402(4) . ?
C20 C21 1.389(4) . ?
C21 C22 1.381(5) . ?
C22 C23 1.381(5) . ?
C23 C24 1.389(5) . ?
C25 C26 1.388(5) . ?
C25 C30 1.395(5) . ?
C26 C27 1.394(5) . ?
C27 C28 1.373(6) . ?
C28 C29 1.374(6) . ?
C29 C30 1.391(5) . ?
C31 C32 1.427(5) . ?
C31 C40 1.364(5) . ?
C32 C33 1.372(5) . ?
C33 C34 1.400(5) . ?
C34 C35 1.438(5) . ?
C34 C39 1.410(5) . ?
C35 C36 1.361(6) . ?
C36 C37 1.409(6) . ?
C37 C38 1.359(5) . ?
C38 C39 1.404(5) . ?
C39 C40 1.433(5) . ?
C41 C42 1.515(7) . ?
C43 C44 1.360(4) . ?
C43 C52 1.425(4) . ?
C44 C45 1.434(4) . ?
C45 C46 1.400(4) . ?
C45 C50 1.413(4) . ?
C46 C47 1.372(4) . ?
C47 C48 1.414(5) . ?
C48 C49 1.375(4) . ?
C49 C50 1.431(4) . ?
C50 C51 1.418(4) . ?
C51 C52 1.358(4) . ?
C53 C54 1.482(5) . ?
Cl4 C2S 1.782(4) . ?
Cl5 C3S 1.752(4) . ?
Cl6 C3S 1.744(4) . ?
Cl1 C1S 1.738(5) . ?
Cl2 C1S 1.750(5) . ?
Cl3 C2S 1.703(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 78.21(11) . . ?
N2 Fe1 N4 87.57(11) . . ?
N2 Fe1 N5 112.75(11) . . ?
N3 Fe1 N1 87.58(11) . . ?
N3 Fe1 N2 153.79(11) . . ?
N3 Fe1 N4 78.57(11) . . ?
N3 Fe1 N5 87.85(10) . . ?
N3 Fe1 N6 115.20(11) . . ?
N4 Fe1 N1 115.04(10) . . ?
N4 Fe1 N5 153.80(11) . . ?
N5 Fe1 N1 86.30(11) . . ?
N6 Fe1 N1 151.46(11) . . ?
N6 Fe1 N2 85.94(10) . . ?
N6 Fe1 N4 87.50(11) . . ?
N6 Fe1 N5 78.09(10) . . ?
N1 O1 B1 111.3(2) . . ?
N2 O2 B2 111.3(2) . . ?
N3 O3 B1 111.3(2) . . ?
N4 O4 B2 111.2(2) . . ?
N5 O5 B1 112.3(2) . . ?
N6 O6 B2 111.4(2) . . ?
C36 O7 C41 118.5(4) . . ?
C48 O8 C53 116.4(3) . . ?
O1 N1 Fe1 121.85(18) . . ?
C1 N1 Fe1 119.2(2) . . ?
C1 N1 O1 117.0(3) . . ?
O2 N2 Fe1 122.40(19) . . ?
C2 N2 Fe1 119.5(2) . . ?
C2 N2 O2 117.2(2) . . ?
O3 N3 Fe1 122.38(18) . . ?
C3 N3 Fe1 119.3(2) . . ?
C3 N3 O3 116.9(2) . . ?
O4 N4 Fe1 122.15(18) . . ?
C4 N4 Fe1 119.2(2) . . ?
C4 N4 O4 117.2(2) . . ?
O5 N5 Fe1 121.60(17) . . ?
C5 N5 Fe1 119.6(2) . . ?
C5 N5 O5 117.8(2) . . ?
O6 N6 Fe1 121.84(18) . . ?
C6 N6 Fe1 119.2(2) . . ?
C6 N6 O6 117.2(2) . . ?
N1 C1 C2 110.7(3) . . ?
N1 C1 C31 126.9(3) . . ?
C2 C1 C31 122.3(3) . . ?
N2 C2 C1 111.7(3) . . ?
N2 C2 C43 122.8(3) . . ?
C1 C2 C43 125.5(3) . . ?
N3 C3 C4 111.8(3) . . ?
N3 C3 C25 124.8(3) . . ?
C4 C3 C25 123.4(3) . . ?
N4 C4 C3 110.5(3) . . ?
N4 C4 C19 125.3(3) . . ?
C3 C4 C19 124.2(3) . . ?
N5 C5 C6 110.3(3) . . ?
N5 C5 C7 125.3(3) . . ?
C6 C5 C7 124.3(3) . . ?
N6 C6 C5 112.3(3) . . ?
N6 C6 C13 121.4(3) . . ?
C5 C6 C13 126.3(3) . . ?
C8 C7 C5 120.2(3) . . ?
C12 C7 C5 120.5(3) . . ?
C12 C7 C8 119.1(3) . . ?
C9 C8 C7 120.0(3) . . ?
C10 C9 C8 120.4(3) . . ?
C11 C10 C9 119.8(3) . . ?
C10 C11 C12 120.1(3) . . ?
C11 C12 C7 120.4(3) . . ?
C14 C13 C6 121.2(3) . . ?
C14 C13 C18 119.4(3) . . ?
C18 C13 C6 119.4(3) . . ?
C13 C14 C15 120.5(3) . . ?
C16 C15 C14 119.7(3) . . ?
C15 C16 C17 120.1(3) . . ?
C18 C17 C16 120.0(3) . . ?
C17 C18 C13 120.3(3) . . ?
C20 C19 C4 121.3(3) . . ?
C20 C19 C24 119.1(3) . . ?
C24 C19 C4 119.5(3) . . ?
C21 C20 C19 120.0(3) . . ?
C22 C21 C20 120.5(3) . . ?
C23 C22 C21 120.1(3) . . ?
C22 C23 C24 120.1(3) . . ?
C23 C24 C19 120.1(3) . . ?
C26 C25 C3 118.7(3) . . ?
C26 C25 C30 119.8(3) . . ?
C30 C25 C3 121.5(3) . . ?
C25 C26 C27 119.9(4) . . ?
C28 C27 C26 119.7(4) . . ?
C27 C28 C29 121.0(4) . . ?
C28 C29 C30 119.9(4) . . ?
C29 C30 C25 119.6(4) . . ?
C32 C31 C1 122.0(3) . . ?
C40 C31 C1 119.0(3) . . ?
C40 C31 C32 118.9(3) . . ?
C33 C32 C31 120.3(3) . . ?
C32 C33 C34 121.1(3) . . ?
C33 C34 C35 122.4(4) . . ?
C33 C34 C39 119.7(3) . . ?
C39 C34 C35 117.9(4) . . ?
C36 C35 C34 120.3(4) . . ?
O7 C36 C37 124.0(4) . . ?
C35 C36 O7 114.7(4) . . ?
C35 C36 C37 121.4(4) . . ?
C38 C37 C36 118.9(4) . . ?
C37 C38 C39 122.1(4) . . ?
C34 C39 C40 118.2(3) . . ?
C38 C39 C34 119.4(4) . . ?
C38 C39 C40 122.4(4) . . ?
C31 C40 C39 121.7(3) . . ?
O7 C41 C42 113.2(4) . . ?
C44 C43 C2 122.5(3) . . ?
C44 C43 C52 119.7(3) . . ?
C52 C43 C2 117.9(3) . . ?
C43 C44 C45 120.9(3) . . ?
C46 C45 C44 122.7(3) . . ?
C46 C45 C50 118.8(3) . . ?
C50 C45 C44 118.5(3) . . ?
C47 C46 C45 121.0(3) . . ?
C46 C47 C48 120.7(3) . . ?
O8 C48 C47 114.7(3) . . ?
O8 C48 C49 125.2(3) . . ?
C49 C48 C47 120.2(3) . . ?
C48 C49 C50 119.3(3) . . ?
C45 C50 C49 120.1(3) . . ?
C45 C50 C51 119.5(3) . . ?
C51 C50 C49 120.3(3) . . ?
C52 C51 C50 120.4(3) . . ?
C51 C52 C43 120.9(3) . . ?
O8 C53 C54 107.7(3) . . ?
F1 B1 O1 108.9(3) . . ?
F1 B1 O3 107.3(3) . . ?
F1 B1 O5 107.9(3) . . ?
O1 B1 O3 111.2(3) . . ?
O1 B1 O5 111.1(3) . . ?
O3 B1 O5 110.3(3) . . ?
F2 B2 O2 108.0(3) . . ?
F2 B2 O4 107.6(3) . . ?
F2 B2 O6 108.5(3) . . ?
O2 B2 O4 111.0(3) . . ?
O6 B2 O2 111.2(3) . . ?
O6 B2 O4 110.5(3) . . ?
Cl6 C3S Cl5 111.6(2) . . ?
Cl3 C2S Cl4 112.5(2) . . ?
Cl1 C1S Cl2 111.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -9.3(3) . . . . ?
Fe1 N1 C1 C31 169.0(2) . . . . ?
Fe1 N2 C2 C1 -3.9(3) . . . . ?
Fe1 N2 C2 C43 176.8(2) . . . . ?
Fe1 N3 C3 C4 -7.3(3) . . . . ?
Fe1 N3 C3 C25 170.3(2) . . . . ?
Fe1 N4 C4 C3 -7.8(3) . . . . ?
Fe1 N4 C4 C19 171.2(2) . . . . ?
Fe1 N5 C5 C6 -2.2(3) . . . . ?
Fe1 N5 C5 C7 -179.7(2) . . . . ?
Fe1 N6 C6 C5 -7.9(3) . . . . ?
Fe1 N6 C6 C13 171.5(2) . . . . ?
O1 N1 C1 C2 -173.5(2) . . . . ?
O1 N1 C1 C31 4.8(4) . . . . ?
O2 N2 C2 C1 -173.1(2) . . . . ?
O2 N2 C2 C43 7.5(4) . . . . ?
O3 N3 C3 C4 -173.9(2) . . . . ?
O3 N3 C3 C25 3.6(4) . . . . ?
O4 N4 C4 C3 -174.3(2) . . . . ?
O4 N4 C4 C19 4.6(4) . . . . ?
O5 N5 C5 C6 -171.1(2) . . . . ?
O5 N5 C5 C7 11.3(4) . . . . ?
O6 N6 C6 C5 -173.1(2) . . . . ?
O6 N6 C6 C13 6.3(4) . . . . ?
O7 C36 C37 C38 177.8(3) . . . . ?
O8 C48 C49 C50 176.5(3) . . . . ?
N1 Fe1 N3 O3 52.4(2) . . . . ?
N1 Fe1 N3 C3 -113.5(2) . . . . ?
N1 O1 B1 F1 -170.4(2) . . . . ?
N1 O1 B1 O3 71.6(3) . . . . ?
N1 O1 B1 O5 -51.6(3) . . . . ?
N1 C1 C2 N2 8.1(4) . . . . ?
N1 C1 C2 C43 -172.6(3) . . . . ?
N1 C1 C31 C32 50.5(5) . . . . ?
N1 C1 C31 C40 -132.4(3) . . . . ?
N2 Fe1 N3 O3 109.1(3) . . . . ?
N2 Fe1 N3 C3 -56.8(4) . . . . ?
N2 O2 B2 F2 -171.1(2) . . . . ?
N2 O2 B2 O4 -53.4(3) . . . . ?
N2 O2 B2 O6 70.0(3) . . . . ?
N2 C2 C43 C44 -120.2(4) . . . . ?
N2 C2 C43 C52 59.2(4) . . . . ?
N3 O3 B1 F1 -171.7(2) . . . . ?
N3 O3 B1 O1 -52.8(3) . . . . ?
N3 O3 B1 O5 71.0(3) . . . . ?
N3 C3 C4 N4 9.3(4) . . . . ?
N3 C3 C4 C19 -169.7(3) . . . . ?
N3 C3 C25 C26 -131.2(3) . . . . ?
N3 C3 C25 C30 50.9(5) . . . . ?
N4 Fe1 N3 O3 168.5(2) . . . . ?
N4 Fe1 N3 C3 2.6(2) . . . . ?
N4 O4 B2 F2 -170.5(2) . . . . ?
N4 O4 B2 O2 71.6(3) . . . . ?
N4 O4 B2 O6 -52.3(3) . . . . ?
N4 C4 C19 C20 50.0(4) . . . . ?
N4 C4 C19 C24 -133.3(3) . . . . ?
N5 Fe1 N3 O3 -34.0(2) . . . . ?
N5 Fe1 N3 C3 160.1(2) . . . . ?
N5 O5 B1 F1 -171.2(2) . . . . ?
N5 O5 B1 O1 69.5(3) . . . . ?
N5 O5 B1 O3 -54.3(3) . . . . ?
N5 C5 C6 N6 6.2(4) . . . . ?
N5 C5 C6 C13 -173.2(3) . . . . ?
N5 C5 C7 C8 38.9(5) . . . . ?
N5 C5 C7 C12 -145.6(3) . . . . ?
N6 Fe1 N3 O3 -109.8(2) . . . . ?
N6 Fe1 N3 C3 84.3(2) . . . . ?
N6 O6 B2 F2 -169.7(2) . . . . ?
N6 O6 B2 O2 -51.1(3) . . . . ?
N6 O6 B2 O4 72.7(3) . . . . ?
N6 C6 C13 C14 -120.7(3) . . . . ?
N6 C6 C13 C18 58.6(4) . . . . ?
C1 C2 C43 C44 60.5(5) . . . . ?
C1 C2 C43 C52 -120.0(3) . . . . ?
C1 C31 C32 C33 175.7(3) . . . . ?
C1 C31 C40 C39 -177.6(3) . . . . ?
C2 C1 C31 C32 -131.4(3) . . . . ?
C2 C1 C31 C40 45.7(4) . . . . ?
C2 C43 C44 C45 176.9(3) . . . . ?
C2 C43 C52 C51 -179.8(3) . . . . ?
C3 C4 C19 C20 -131.2(3) . . . . ?
C3 C4 C19 C24 45.5(4) . . . . ?
C3 C25 C26 C27 -177.5(3) . . . . ?
C3 C25 C30 C29 176.9(3) . . . . ?
C4 C3 C25 C26 46.1(4) . . . . ?
C4 C3 C25 C30 -131.8(3) . . . . ?
C4 C19 C20 C21 175.5(3) . . . . ?
C4 C19 C24 C23 -176.7(3) . . . . ?
C5 C6 C13 C14 58.6(4) . . . . ?
C5 C6 C13 C18 -122.1(3) . . . . ?
C5 C7 C8 C9 173.8(3) . . . . ?
C5 C7 C12 C11 -174.8(3) . . . . ?
C6 C5 C7 C8 -138.3(3) . . . . ?
C6 C5 C7 C12 37.2(4) . . . . ?
C6 C13 C14 C15 179.4(3) . . . . ?
C6 C13 C18 C17 -179.5(3) . . . . ?
C7 C5 C6 N6 -176.3(3) . . . . ?
C7 C5 C6 C13 4.3(5) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C8 C7 C12 C11 0.7(5) . . . . ?
C8 C9 C10 C11 1.3(5) . . . . ?
C9 C10 C11 C12 -2.3(5) . . . . ?
C10 C11 C12 C7 1.3(5) . . . . ?
C12 C7 C8 C9 -1.8(5) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C13 C18 C17 -0.1(5) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C16 C17 C18 C13 0.4(5) . . . . ?
C18 C13 C14 C15 0.1(5) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
C20 C19 C24 C23 0.0(5) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
C21 C22 C23 C24 -1.9(6) . . . . ?
C22 C23 C24 C19 1.5(5) . . . . ?
C24 C19 C20 C21 -1.2(5) . . . . ?
C25 C3 C4 N4 -168.3(3) . . . . ?
C25 C3 C4 C19 12.7(5) . . . . ?
C25 C26 C27 C28 1.1(6) . . . . ?
C26 C25 C30 C29 -0.9(5) . . . . ?
C26 C27 C28 C29 -2.1(7) . . . . ?
C27 C28 C29 C30 1.6(7) . . . . ?
C28 C29 C30 C25 -0.1(6) . . . . ?
C30 C25 C26 C27 0.4(5) . . . . ?
C31 C1 C2 N2 -170.3(3) . . . . ?
C31 C1 C2 C43 9.0(5) . . . . ?
C31 C32 C33 C34 1.2(5) . . . . ?
C32 C31 C40 C39 -0.4(5) . . . . ?
C32 C33 C34 C35 -179.4(3) . . . . ?
C32 C33 C34 C39 0.7(5) . . . . ?
C33 C34 C35 C36 -179.5(4) . . . . ?
C33 C34 C39 C38 178.2(3) . . . . ?
C33 C34 C39 C40 -2.4(5) . . . . ?
C34 C35 C36 O7 -178.0(3) . . . . ?
C34 C35 C36 C37 1.1(6) . . . . ?
C34 C39 C40 C31 2.3(5) . . . . ?
C35 C34 C39 C38 -1.7(5) . . . . ?
C35 C34 C39 C40 177.7(3) . . . . ?
C35 C36 C37 C38 -1.2(6) . . . . ?
C36 O7 C41 C42 -83.0(5) . . . . ?
C36 C37 C38 C39 -0.2(6) . . . . ?
C37 C38 C39 C34 1.6(5) . . . . ?
C37 C38 C39 C40 -177.7(3) . . . . ?
C38 C39 C40 C31 -178.4(3) . . . . ?
C39 C34 C35 C36 0.4(5) . . . . ?
C40 C31 C32 C33 -1.4(5) . . . . ?
C41 O7 C36 C35 -173.3(4) . . . . ?
C41 O7 C36 C37 7.7(6) . . . . ?
C43 C44 C45 C46 -174.8(3) . . . . ?
C43 C44 C45 C50 2.6(5) . . . . ?
C44 C43 C52 C51 -0.3(5) . . . . ?
C44 C45 C46 C47 176.5(3) . . . . ?
C44 C45 C50 C49 -177.2(3) . . . . ?
C44 C45 C50 C51 -0.1(5) . . . . ?
C45 C46 C47 C48 0.4(5) . . . . ?
C45 C50 C51 C52 -2.7(5) . . . . ?
C46 C45 C50 C49 0.4(5) . . . . ?
C46 C45 C50 C51 177.5(3) . . . . ?
C46 C47 C48 O8 -177.3(3) . . . . ?
C46 C47 C48 C49 0.9(5) . . . . ?
C47 C48 C49 C50 -1.5(5) . . . . ?
C48 O8 C53 C54 -168.8(3) . . . . ?
C48 C49 C50 C45 0.9(5) . . . . ?
C48 C49 C50 C51 -176.2(3) . . . . ?
C49 C50 C51 C52 174.5(3) . . . . ?
C50 C45 C46 C47 -1.0(5) . . . . ?
C50 C51 C52 C43 2.9(5) . . . . ?
C52 C43 C44 C45 -2.5(5) . . . . ?
C53 O8 C48 C47 166.8(3) . . . . ?
C53 O8 C48 C49 -11.2(5) . . . . ?
B1 O1 N1 Fe1 -17.6(3) . . . . ?
B1 O1 N1 C1 146.2(3) . . . . ?
B1 O3 N3 Fe1 -16.2(3) . . . . ?
B1 O3 N3 C3 150.0(3) . . . . ?
B1 O5 N5 Fe1 -13.3(3) . . . . ?
B1 O5 N5 C5 155.4(3) . . . . ?
B2 O2 N2 Fe1 -14.9(3) . . . . ?
B2 O2 N2 C2 154.0(3) . . . . ?
B2 O4 N4 Fe1 -16.8(3) . . . . ?
B2 O4 N4 C4 149.3(3) . . . . ?
B2 O6 N6 Fe1 -19.1(3) . . . . ?
B2 O6 N6 C6 145.7(3) . . . . ?

#==
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_id181_sq
_database_code_depnum_ccdc_archive 'CCDC 1825076'
_audit_update_record             
;
2018-02-21 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;
_audit_creation_date             2016-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H42 B2 F2 Fe N6 O8'
_chemical_formula_sum            'C54 H42 B2 F2 Fe N6 O8'
_chemical_formula_weight         1018.40
_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 0.0080 0.0030 '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 0.0040 0.0010 '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 0.3180 1.4890 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0230 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.219(4)
_cell_length_b                   14.037(3)
_cell_length_c                   18.998(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.87(3)
_cell_angle_gamma                90
_cell_volume                     5234.8(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    219
_cell_measurement_temperature    100
_cell_measurement_theta_max      37.02
_cell_measurement_theta_min      3.72
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCALA
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26858
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        35.587
_diffrn_reflns_theta_max         38.421
_diffrn_reflns_theta_min         3.602
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Mar CCD'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  'Si(111) DCM'
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.9699
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3229
_reflns_number_total             5377
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0055(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0881
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2262
_refine_special_details          SQUEEZE
_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. Others
 Fixed Sof: C16A(0.6) H16A(0.6) C17A(0.6) C18A(0.6) H18A(0.6) C25A(0.6)
 H25A(0.6) C19A(0.6) C20A(0.6) C21A(0.6) H21A(0.6) C22A(0.6) H22A(0.6)
 C23A(0.6) C24A(0.6) H24A(0.6) C16(0.4) H16(0.4) C17(0.4) C18(0.4) H18(0.4)
 C19(0.4) H19(0.4) C20(0.4) C21(0.4) C25(0.4) H25(0.4) C24(0.4) H24(0.4)
 C23(0.4) C22(0.4) H22(0.4)
3.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16A(H16A), C18A(H18A), C25A(H25A), C21A(H21A), C22A(H22A),
  C24A(H24A), C16(H16), C18(H18), C19(H19), C25(H25), C24(H24), C22(H22)
3.c Naphthalene refined as free rotating group:
 C16A(C17A,C18A,C25A,C19A,C20A,C21A,C22A,C23A,C24A), C16(C17,C18,C19,C20,C21,
 C25,C24,C23,C22)
3.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.36458(7) 0.7500 0.0668(4) Uani 1 2 d S T P . .
F1 F 0.71542(12) 0.3648(2) 0.85884(15) 0.0833(8) Uani 1 1 d . . . . .
O1 O 0.63552(14) 0.2870(2) 0.76964(17) 0.0756(9) Uani 1 1 d . . . . .
O2 O 0.39148(15) 0.3455(2) 0.61927(17) 0.0743(9) Uani 1 1 d . . . . .
O3 O 0.63096(15) 0.4604(2) 0.79131(17) 0.0779(9) Uani 1 1 d . . . . .
O4 O 0.7399(2) 1.0409(3) 0.8557(3) 0.1239(15) Uani 1 1 d . . . . .
N1 N 0.56990(17) 0.2892(3) 0.7270(2) 0.0707(10) Uani 1 1 d . . . . .
N2 N 0.45979(18) 0.3295(3) 0.6509(2) 0.0708(10) Uani 1 1 d . . . . .
N3 N 0.56179(18) 0.4710(3) 0.7635(2) 0.0761(11) Uani 1 1 d . . . . .
C1 C 0.5600(2) 0.2495(4) 0.6619(3) 0.0737(13) Uani 1 1 d . . . . .
C2 C 0.4916(2) 0.2684(4) 0.6191(3) 0.0727(13) Uani 1 1 d . . . . .
C3 C 0.5368(3) 0.5574(4) 0.7626(3) 0.0892(16) Uani 1 1 d . . . . .
C4 C 0.6143(2) 0.1964(4) 0.6359(3) 0.0812(14) Uani 1 1 d . . . . .
C5 C 0.6521(3) 0.1248(4) 0.6784(4) 0.0922(17) Uani 1 1 d . . . . .
H5 H 0.6425 0.1094 0.7236 0.111 Uiso 1 1 calc R . . . .
C6 C 0.7027(3) 0.0759(5) 0.6567(5) 0.115(2) Uani 1 1 d . . . . .
H6 H 0.7269 0.0252 0.6847 0.138 Uiso 1 1 calc R . . . .
C7 C 0.7167(3) 0.1046(6) 0.5914(5) 0.126(3) Uani 1 1 d . . . . .
H7 H 0.7532 0.0746 0.5763 0.152 Uiso 1 1 calc R . . . .
C8 C 0.6809(4) 0.1729(6) 0.5486(4) 0.118(2) Uani 1 1 d . . . . .
H8 H 0.6915 0.1892 0.5040 0.142 Uiso 1 1 calc R . . . .
C9 C 0.6269(3) 0.2204(5) 0.5709(4) 0.1050(19) Uani 1 1 d . . . . .
H9 H 0.6003 0.2676 0.5410 0.126 Uiso 1 1 calc R . . . .
C10 C 0.4595(2) 0.2202(4) 0.5490(3) 0.0779(14) Uani 1 1 d . . . . .
C11 C 0.4615(3) 0.1225(5) 0.5431(3) 0.0972(18) Uani 1 1 d . . . . .
H11 H 0.4847 0.0851 0.5832 0.117 Uiso 1 1 calc R . . . .
C12 C 0.4290(3) 0.0786(5) 0.4773(4) 0.112(2) Uani 1 1 d . . . . .
H12 H 0.4289 0.0111 0.4735 0.134 Uiso 1 1 calc R . . . .
C13 C 0.3972(3) 0.1330(6) 0.4185(4) 0.112(2) Uani 1 1 d . . . . .
H13 H 0.3761 0.1027 0.3741 0.134 Uiso 1 1 calc R . . . .
C14 C 0.3957(3) 0.2286(6) 0.4234(3) 0.114(2) Uani 1 1 d . . . . .
H14 H 0.3745 0.2659 0.3824 0.136 Uiso 1 1 calc R . . . .
C15 C 0.4260(3) 0.2728(5) 0.4898(3) 0.1009(18) Uani 1 1 d . . . . .
H15 H 0.4233 0.3400 0.4940 0.121 Uiso 1 1 calc R . . . .
C26 C 0.7130(4) 1.1178(5) 0.8925(4) 0.131(3) Uani 1 1 d . . . . .
H26A H 0.7263 1.1797 0.8749 0.157 Uiso 1 1 calc R . . . .
H26B H 0.6626 1.1145 0.8796 0.157 Uiso 1 1 calc R . . . .
C27 C 0.7353(5) 1.1146(8) 0.9651(5) 0.193(5) Uani 1 1 d . . . . .
H27A H 0.7212 1.0544 0.9831 0.290 Uiso 1 1 calc GR . . . .
H27B H 0.7157 1.1679 0.9866 0.290 Uiso 1 1 calc GR . . . .
H27C H 0.7851 1.1193 0.9785 0.290 Uiso 1 1 calc GR . . . .
B1 B 0.6482(3) 0.3648(4) 0.8256(3) 0.0751(16) Uani 1 1 d . . . . .
C16A C 0.6279(2) 0.6801(2) 0.7763(2) 0.0614(17) Uiso 0.6 1 d . . . A 1
H16A H 0.6482 0.6404 0.7469 0.074 Uiso 0.6 1 calc R . . A 1
C17A C 0.5701(2) 0.6498(3) 0.7973(3) 0.0643(18) Uiso 0.6 1 d G . . A 1
C18A C 0.54046(19) 0.7080(3) 0.8404(3) 0.076(2) Uiso 0.6 1 d G . . A 1
H18A H 0.5009 0.6873 0.8547 0.091 Uiso 0.6 1 calc R . . A 1
C25A C 0.5688(2) 0.7965(3) 0.8626(2) 0.084(2) Uiso 0.6 1 d G . . A 1
H25A H 0.5485 0.8363 0.8921 0.100 Uiso 0.6 1 calc R . . A 1
C19A C 0.62663(18) 0.8268(2) 0.84167(19) 0.073(2) Uiso 0.6 1 d G . . A 1
C20A C 0.65623(16) 0.7686(2) 0.79854(17) 0.0631(18) Uiso 0.6 1 d G . . A 1
C21A C 0.71411(19) 0.7989(3) 0.7776(2) 0.070(2) Uiso 0.6 1 d G . . A 1
H21A H 0.7343 0.7591 0.7481 0.084 Uiso 0.6 1 calc R . . A 1
C22A C 0.7424(2) 0.8874(3) 0.7998(3) 0.079(2) Uiso 0.6 1 d G . . A 1
H22A H 0.7820 0.9081 0.7855 0.095 Uiso 0.6 1 calc R . . A 1
C23A C 0.7128(3) 0.9456(3) 0.8429(3) 0.101(4) Uiso 0.6 1 d G . . A 1
C24A C 0.6549(3) 0.9153(2) 0.8639(3) 0.094(3) Uiso 0.6 1 d G . . A 1
H24A H 0.6347 0.9551 0.8933 0.112 Uiso 0.6 1 calc R . . A 1
C16 C 0.5726(3) 0.7180(5) 0.8080(5) 0.100(4) Uiso 0.4 1 d . . . A 2
H16 H 0.5317 0.7149 0.8242 0.120 Uiso 0.4 1 calc R . . A 2
C17 C 0.5921(4) 0.6411(4) 0.7715(4) 0.071(3) Uiso 0.4 1 d G . . A 2
C18 C 0.6519(4) 0.6456(4) 0.7477(4) 0.080(3) Uiso 0.4 1 d G . . A 2
H18 H 0.6653 0.5931 0.7227 0.096 Uiso 0.4 1 calc R . . A 2
C19 C 0.6922(3) 0.7270(5) 0.7604(4) 0.088(4) Uiso 0.4 1 d G . . A 2
H19 H 0.7331 0.7301 0.7441 0.105 Uiso 0.4 1 calc R . . A 2
C20 C 0.6727(3) 0.8039(4) 0.7969(3) 0.079(3) Uiso 0.4 1 d G . . A 2
C21 C 0.6129(3) 0.7993(4) 0.8207(3) 0.105(5) Uiso 0.4 1 d G . . A 2
C25 C 0.5934(4) 0.8762(5) 0.8572(5) 0.136(7) Uiso 0.4 1 d G . . A 2
H25 H 0.5525 0.8731 0.8734 0.164 Uiso 0.4 1 calc R . . A 2
C24 C 0.6336(5) 0.9576(5) 0.8699(5) 0.127(6) Uiso 0.4 1 d G . . A 2
H24 H 0.6203 1.0101 0.8948 0.153 Uiso 0.4 1 calc R . . A 2
C23 C 0.6934(5) 0.9621(5) 0.8461(5) 0.083(4) Uiso 0.4 1 d G . . A 2
C22 C 0.7129(4) 0.8852(5) 0.8096(5) 0.112(5) Uiso 0.4 1 d G . . A 2
H22 H 0.7538 0.8883 0.7933 0.134 Uiso 0.4 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.898(4) 2_656 ?
Fe1 N1 1.898(4) . ?
Fe1 N2 1.928(4) 2_656 ?
Fe1 N2 1.928(4) . ?
Fe1 N3 1.924(4) 2_656 ?
Fe1 N3 1.924(4) . ?
F1 B1 1.355(5) . ?
O1 N1 1.379(4) . ?
O1 B1 1.503(7) . ?
O2 N2 1.386(4) . ?
O2 B1 1.489(7) 2_656 ?
O3 N3 1.379(4) . ?
O3 B1 1.496(7) . ?
O4 C26 1.460(8) . ?
O4 C23A 1.445(5) . ?
O4 C23 1.435(7) . ?
N1 C1 1.329(6) . ?
N2 C2 1.304(6) . ?
N3 C3 1.312(6) . ?
C1 C2 1.449(6) . ?
C1 C4 1.506(7) . ?
C2 C10 1.497(7) . ?
C3 C3 1.449(10) 2_656 ?
C3 C17A 1.536(6) . ?
C3 C17 1.604(8) . ?
C4 C5 1.397(8) . ?
C4 C9 1.361(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.350(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.428(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(8) . ?
C10 C15 1.378(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.408(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.347(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.408(8) . ?
C15 H15 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.345(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
B1 O2 1.489(7) 2_656 ?
C16A H16A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A C20A 1.3900 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9500 . ?
C18A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 C22 1.3900 . ?
C21 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C23 1.3900 . ?
C23 C22 1.3900 . ?
C22 H22 0.9500 . ?

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
N1 Fe1 N1 112.2(2) 2_656 . ?
N1 Fe1 N2 78.23(15) . . ?
N1 Fe1 N2 85.37(16) . 2_656 ?
N1 Fe1 N2 85.37(16) 2_656 . ?
N1 Fe1 N2 78.23(16) 2_656 2_656 ?
N1 Fe1 N3 153.83(18) 2_656 . ?
N1 Fe1 N3 153.83(18) . 2_656 ?
N1 Fe1 N3 88.16(17) 2_656 2_656 ?
N1 Fe1 N3 88.16(17) . . ?
N2 Fe1 N2 150.4(2) 2_656 . ?
N3 Fe1 N2 115.88(17) 2_656 2_656 ?
N3 Fe1 N2 115.88(17) . . ?
N3 Fe1 N2 87.71(16) 2_656 . ?
N3 Fe1 N2 87.71(16) . 2_656 ?
N3 Fe1 N3 78.2(2) . 2_656 ?
N1 O1 B1 112.1(3) . . ?
N2 O2 B1 112.0(3) . 2_656 ?
N3 O3 B1 111.8(3) . . ?
C23A O4 C26 126.6(6) . . ?
C23 O4 C26 108.9(6) . . ?
O1 N1 Fe1 122.8(3) . . ?
C1 N1 Fe1 119.6(3) . . ?
C1 N1 O1 116.5(4) . . ?
O2 N2 Fe1 121.7(3) . . ?
C2 N2 Fe1 118.7(3) . . ?
C2 N2 O2 117.2(4) . . ?
O3 N3 Fe1 122.3(3) . . ?
C3 N3 Fe1 118.7(3) . . ?
C3 N3 O3 117.2(4) . . ?
N1 C1 C2 110.8(4) . . ?
N1 C1 C4 123.7(4) . . ?
C2 C1 C4 125.4(4) . . ?
N2 C2 C1 111.8(4) . . ?
N2 C2 C10 123.5(4) . . ?
C1 C2 C10 124.6(5) . . ?
N3 C3 C3 111.5(3) . 2_656 ?
N3 C3 C17A 130.3(4) . . ?
N3 C3 C17 114.8(5) . . ?
C3 C3 C17A 116.8(4) 2_656 . ?
C3 C3 C17 132.1(3) 2_656 . ?
C5 C4 C1 120.4(5) . . ?
C9 C4 C1 119.0(5) . . ?
C9 C4 C5 120.6(6) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.9(7) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 121.7 . . ?
C5 C6 C7 116.5(7) . . ?
C7 C6 H6 121.7 . . ?
C6 C7 H7 118.5 . . ?
C8 C7 C6 123.1(7) . . ?
C8 C7 H7 118.5 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(7) . . ?
C9 C8 H8 120.3 . . ?
C4 C9 C8 118.4(7) . . ?
C4 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C11 C10 C2 120.4(5) . . ?
C15 C10 C2 120.5(5) . . ?
C15 C10 C11 119.1(5) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(6) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(7) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(6) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(7) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 C14 121.2(7) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
O4 C26 H26A 108.9 . . ?
O4 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 O4 113.3(7) . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F1 B1 O1 108.1(4) . . ?
F1 B1 O2 108.8(4) . 2_656 ?
F1 B1 O3 107.9(4) . . ?
O2 B1 O1 109.6(4) 2_656 . ?
O2 B1 O3 111.2(4) 2_656 . ?
O3 B1 O1 111.2(4) . . ?
C17A C16A H16A 120.0 . . ?
C17A C16A C20A 120.0 . . ?
C20A C16A H16A 120.0 . . ?
C16A C17A C3 116.6(3) . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A C3 122.9(3) . . ?
C17A C18A H18A 120.0 . . ?
C25A C18A C17A 120.0 . . ?
C25A C18A H18A 120.0 . . ?
C18A C25A H25A 120.0 . . ?
C18A C25A C19A 120.0 . . ?
C19A C25A H25A 120.0 . . ?
C25A C19A C20A 120.0 . . ?
C25A C19A C24A 120.0 . . ?
C20A C19A C24A 120.0 . . ?
C19A C20A C16A 120.0 . . ?
C21A C20A C16A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A O4 116.4(4) . . ?
C22A C23A C24A 120.0 . . ?
C24A C23A O4 123.1(4) . . ?
C19A C24A H24A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C21 120.0 . . ?
C21 C16 H16 120.0 . . ?
C16 C17 C3 110.3(5) . . ?
C18 C17 C3 129.7(5) . . ?
C18 C17 C16 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C22 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 C22 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 C25 120.0 . . ?
C25 C21 C16 120.0 . . ?
C21 C25 H25 120.0 . . ?
C24 C25 C21 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 O4 126.0(6) . . ?
C22 C23 O4 114.0(6) . . ?
C22 C23 C24 120.0 . . ?
C20 C22 H22 120.0 . . ?
C23 C22 C20 120.0 . . ?
C23 C22 H22 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -3.3(6) . . . . ?
Fe1 N1 C1 C4 174.0(4) . . . . ?
Fe1 N2 C2 C1 -10.3(6) . . . . ?
Fe1 N2 C2 C10 166.6(4) . . . . ?
Fe1 N3 C3 C3 -10.9(8) . . . 2_656 ?
Fe1 N3 C3 C17A 155.0(5) . . . . ?
Fe1 N3 C3 C17 -178.0(4) . . . . ?
O1 N1 C1 C2 -171.9(4) . . . . ?
O1 N1 C1 C4 5.4(7) . . . . ?
O2 N2 C2 C1 -173.1(4) . . . . ?
O2 N2 C2 C10 3.9(7) . . . . ?
O3 N3 C3 C3 -175.5(5) . . . 2_656 ?
O3 N3 C3 C17A -9.6(9) . . . . ?
O3 N3 C3 C17 17.5(7) . . . . ?
O4 C23A C24A C19A 171.7(5) . . . . ?
O4 C23 C22 C20 179.7(6) . . . . ?
N1 Fe1 N1 O1 -113.7(4) 2_656 . . . ?
N1 Fe1 N1 C1 78.5(4) 2_656 . . . ?
N1 O1 B1 F1 -172.7(4) . . . . ?
N1 O1 B1 O2 68.9(5) . . . 2_656 ?
N1 O1 B1 O3 -54.5(5) . . . . ?
N1 C1 C2 N2 8.5(6) . . . . ?
N1 C1 C2 C10 -168.4(5) . . . . ?
N1 C1 C4 C5 50.3(7) . . . . ?
N1 C1 C4 C9 -128.6(6) . . . . ?
N2 Fe1 N1 O1 166.4(4) . . . . ?
N2 Fe1 N1 O1 -38.4(3) 2_656 . . . ?
N2 Fe1 N1 C1 -1.5(4) . . . . ?
N2 Fe1 N1 C1 153.8(4) 2_656 . . . ?
N2 C2 C10 C11 -127.7(6) . . . . ?
N2 C2 C10 C15 50.6(8) . . . . ?
N3 Fe1 N1 O1 107.5(4) 2_656 . . . ?
N3 Fe1 N1 O1 49.4(3) . . . . ?
N3 Fe1 N1 C1 -60.3(5) 2_656 . . . ?
N3 Fe1 N1 C1 -118.4(4) . . . . ?
N3 O3 B1 F1 -172.8(4) . . . . ?
N3 O3 B1 O1 68.8(5) . . . . ?
N3 O3 B1 O2 -53.6(5) . . . 2_656 ?
N3 C3 C17A C16A 58.9(7) . . . . ?
N3 C3 C17A C18A -129.0(6) . . . . ?
N3 C3 C17 C16 -147.7(4) . . . . ?
N3 C3 C17 C18 33.4(8) . . . . ?
C1 C2 C10 C11 48.8(8) . . . . ?
C1 C2 C10 C15 -132.8(6) . . . . ?
C1 C4 C5 C6 -179.1(5) . . . . ?
C1 C4 C9 C8 176.8(5) . . . . ?
C2 C1 C4 C5 -132.8(5) . . . . ?
C2 C1 C4 C9 48.3(7) . . . . ?
C2 C10 C11 C12 177.9(5) . . . . ?
C2 C10 C15 C14 179.8(5) . . . . ?
C3 C3 C17A C16A -135.8(6) 2_656 . . . ?
C3 C3 C17A C18A 36.3(7) 2_656 . . . ?
C3 C3 C17 C16 48.6(10) 2_656 . . . ?
C3 C3 C17 C18 -130.2(8) 2_656 . . . ?
C3 C17A C18A C25A -171.8(4) . . . . ?
C3 C17 C18 C19 178.8(6) . . . . ?
C4 C1 C2 N2 -168.8(5) . . . . ?
C4 C1 C2 C10 14.3(8) . . . . ?
C4 C5 C6 C7 2.9(9) . . . . ?
C5 C4 C9 C8 -2.1(9) . . . . ?
C5 C6 C7 C8 -3.5(11) . . . . ?
C6 C7 C8 C9 1.4(11) . . . . ?
C7 C8 C9 C4 1.5(10) . . . . ?
C9 C4 C5 C6 -0.1(9) . . . . ?
C10 C11 C12 C13 2.0(10) . . . . ?
C11 C10 C15 C14 -1.9(9) . . . . ?
C11 C12 C13 C14 -1.2(11) . . . . ?
C12 C13 C14 C15 -1.2(11) . . . . ?
C13 C14 C15 C10 2.7(10) . . . . ?
C15 C10 C11 C12 -0.5(9) . . . . ?
C26 O4 C23A C22A 173.2(5) . . . . ?
C26 O4 C23A C24A 1.3(8) . . . . ?
C26 O4 C23 C24 -2.0(8) . . . . ?
C26 O4 C23 C22 178.3(4) . . . . ?
B1 O1 N1 Fe1 -12.0(5) . . . . ?
B1 O1 N1 C1 156.1(4) . . . . ?
B1 O2 N2 Fe1 -16.2(5) 2_656 . . . ?
B1 O2 N2 C2 146.0(4) 2_656 . . . ?
B1 O3 N3 Fe1 -14.2(5) . . . . ?
B1 O3 N3 C3 149.8(5) . . . . ?
C16A C17A C18A C25A 0.0 . . . . ?
C16A C20A C21A C22A 180.0 . . . . ?
C17A C3 C17 C16 -16.5(7) . . . . ?
C17A C3 C17 C18 164.6(12) . . . . ?
C17A C16A C20A C19A 0.0 . . . . ?
C17A C16A C20A C21A 180.0 . . . . ?
C17A C18A C25A C19A 0.0 . . . . ?
C18A C25A C19A C20A 0.0 . . . . ?
C18A C25A C19A C24A 180.0 . . . . ?
C25A C19A C20A C16A 0.0 . . . . ?
C25A C19A C20A C21A 180.0 . . . . ?
C25A C19A C24A C23A 180.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C16A C17A C3 172.3(4) . . . . ?
C20A C16A C17A C18A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A O4 -172.2(4) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C23A O4 C26 C27 84.2(10) . . . . ?
C23A O4 C23 C24 159(2) . . . . ?
C23A O4 C23 C22 -20.3(14) . . . . ?
C24A C19A C20A C16A 180.0 . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C21 C25 C24 180.0 . . . . ?
C17 C3 C17A C16A -4.8(7) . . . . ?
C17 C3 C17A C18A 167.3(9) . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C17 C16 C21 C25 180.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 C22 180.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C19 C20 C21 C25 180.0 . . . . ?
C19 C20 C22 C23 180.0 . . . . ?
C20 C21 C25 C24 0.0 . . . . ?
C21 C16 C17 C3 -179.0(5) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C21 C20 C22 C23 0.0 . . . . ?
C21 C25 C24 C23 0.0 . . . . ?
C25 C24 C23 O4 -179.7(7) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 C23 C22 C20 0.0 . . . . ?
C23 O4 C26 C27 91.6(9) . . . . ?
C23 O4 C23A C22A 151.1(18) . . . . ?
C23 O4 C23A C24A -20.8(15) . . . . ?
C22 C20 C21 C16 180.0 . . . . ?
C22 C20 C21 C25 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_id177
_database_code_depnum_ccdc_archive 'CCDC 1825077'
_audit_update_record             
;
2018-02-21 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;
_audit_creation_date             2016-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H30 B2 F2 Fe N6 O6 Si'
_chemical_formula_sum            'C35 H30 B2 F2 Fe N6 O6 Si'
_chemical_formula_weight         774.21
_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 0.0080 0.0030 '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 0.0040 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0340 0.0200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3180 1.4890 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0230 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.1360 0.1320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.652(3)
_cell_length_b                   10.702(2)
_cell_length_c                   13.227(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.42(3)
_cell_angle_gamma                90
_cell_volume                     1790.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    468
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.284
_cell_measurement_theta_min      3.45
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.126
_exptl_absorpt_correction_T_min  0.098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCALA
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_unetI/netI     0.1228
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19586
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        35.587
_diffrn_reflns_theta_max         38.451
_diffrn_reflns_theta_min         3.342
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Mar CCD'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  'Si(111) DCM'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.9699
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.854
_reflns_number_gt                5090
_reflns_number_total             6974
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Flack x determined using 1971 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.046(5)
_refine_ls_extinction_coef       0.0094(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6974
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1578
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.38235(6) 0.43559(8) 0.61593(8) 0.0272(3) Uani 1 1 d . . . . .
Si1 Si 0.09682(16) 0.89998(19) 0.89399(19) 0.0379(6) Uani 1 1 d . . . . .
F1 F 0.1513(3) 0.3068(4) 0.8352(3) 0.0353(10) Uani 1 1 d . . . . .
F2 F 0.6124(3) 0.5652(4) 0.3953(3) 0.0338(10) Uani 1 1 d . . . . .
O1 O 0.2037(3) 0.4826(5) 0.7463(4) 0.0339(13) Uani 1 1 d . . . . .
O2 O 0.5205(4) 0.6309(4) 0.5356(4) 0.0326(12) Uani 1 1 d . . . . .
O3 O 0.3313(3) 0.3294(4) 0.8114(4) 0.0305(12) Uani 1 1 d . . . . .
O4 O 0.5885(3) 0.4169(4) 0.5194(4) 0.0301(11) Uani 1 1 d . . . . .
O5 O 0.2104(3) 0.2708(4) 0.6736(4) 0.0310(12) Uani 1 1 d . . . . .
O6 O 0.4437(3) 0.4885(4) 0.4097(4) 0.0309(12) Uani 1 1 d . . . . .
N1 N 0.2814(4) 0.5340(5) 0.6882(5) 0.0316(15) Uani 1 1 d . . . . .
N2 N 0.4411(4) 0.6016(5) 0.6022(5) 0.0272(13) Uani 1 1 d . . . . .
N3 N 0.4103(4) 0.3531(5) 0.7410(5) 0.0328(15) Uani 1 1 d . . . . .
N4 N 0.5267(4) 0.3768(5) 0.5988(5) 0.0275(14) Uani 1 1 d . . . . .
N5 N 0.2722(4) 0.3119(5) 0.5953(5) 0.0307(14) Uani 1 1 d . . . . .
N6 N 0.3707(3) 0.4306(6) 0.4725(4) 0.0228(11) Uani 1 1 d . . . . .
C1 C 0.3008(5) 0.6546(7) 0.7002(6) 0.0333(18) Uani 1 1 d . . . . .
C2 C 0.3913(5) 0.6932(7) 0.6443(7) 0.0348(18) Uani 1 1 d . . . . .
H2 H 0.4128 0.7779 0.6386 0.042 Uiso 1 1 calc R . . . .
C3 C 0.5011(5) 0.2955(7) 0.7572(6) 0.0282(16) Uani 1 1 d . . . . .
C4 C 0.5738(5) 0.3208(6) 0.6752(5) 0.0266(16) Uani 1 1 d . . . . .
C5 C 0.2426(5) 0.2820(6) 0.5026(6) 0.0296(17) Uani 1 1 d . . . . .
C6 C 0.3077(5) 0.3487(6) 0.4281(6) 0.0306(18) Uani 1 1 d . . . . .
C7 C 0.2399(5) 0.7346(7) 0.7619(6) 0.0350(18) Uani 1 1 d . . . . .
C8 C 0.1870(6) 0.8050(7) 0.8126(7) 0.0386(19) Uani 1 1 d . . . . .
C9 C 0.0081(8) 0.7852(10) 0.9578(9) 0.071(3) Uani 1 1 d . . . . .
H9A H -0.0388 0.8295 1.0043 0.107 Uiso 1 1 calc GR . . . .
H9B H 0.0509 0.7247 0.9958 0.107 Uiso 1 1 calc GR . . . .
H9C H -0.0344 0.7411 0.9069 0.107 Uiso 1 1 calc GR . . . .
C10 C 0.1813(8) 0.9893(10) 0.9834(8) 0.065(3) Uani 1 1 d . . . . .
H10A H 0.2264 1.0469 0.9455 0.098 Uiso 1 1 calc GR . . . .
H10B H 0.2257 0.9313 1.0222 0.098 Uiso 1 1 calc GR . . . .
H10C H 0.1365 1.0368 1.0297 0.098 Uiso 1 1 calc GR . . . .
C11 C 0.0229(7) 1.0075(9) 0.8095(8) 0.051(2) Uani 1 1 d . . . . .
H11A H 0.0725 1.0641 0.7760 0.077 Uiso 1 1 calc GR . . . .
H11B H -0.0273 1.0565 0.8494 0.077 Uiso 1 1 calc GR . . . .
H11C H -0.0157 0.9590 0.7584 0.077 Uiso 1 1 calc GR . . . .
C12 C 0.5182(5) 0.2074(6) 0.8431(6) 0.0303(17) Uani 1 1 d . . . . .
C13 C 0.4684(6) 0.0907(7) 0.8400(7) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.4259 0.0688 0.7831 0.051 Uiso 1 1 calc R . . . .
C14 C 0.4803(6) 0.0065(8) 0.9192(7) 0.047(2) Uani 1 1 d . . . . .
H14 H 0.4463 -0.0726 0.9168 0.057 Uiso 1 1 calc R . . . .
C15 C 0.5432(6) 0.0394(8) 1.0028(7) 0.046(2) Uani 1 1 d . . . . .
H15 H 0.5516 -0.0176 1.0573 0.055 Uiso 1 1 calc R . . . .
C16 C 0.5919(7) 0.1522(9) 1.0064(7) 0.050(2) Uani 1 1 d . . . . .
H16 H 0.6342 0.1737 1.0635 0.060 Uiso 1 1 calc R . . . .
C17 C 0.5802(6) 0.2383(8) 0.9257(7) 0.0418(19) Uani 1 1 d . . . . .
H17 H 0.6149 0.3170 0.9284 0.050 Uiso 1 1 calc R . . . .
C18 C 0.6894(5) 0.2927(6) 0.6758(6) 0.0306(17) Uani 1 1 d . . . . .
C19 C 0.7557(5) 0.3396(8) 0.7503(7) 0.045(2) Uani 1 1 d . . . . .
H19 H 0.7268 0.3878 0.8037 0.054 Uiso 1 1 calc R . . . .
C20 C 0.8634(6) 0.3173(10) 0.7482(7) 0.053(2) Uani 1 1 d . . . . .
H20 H 0.9082 0.3531 0.7983 0.063 Uiso 1 1 calc R . . . .
C21 C 0.9059(6) 0.2431(9) 0.6732(8) 0.051(2) Uani 1 1 d . . . . .
H21 H 0.9794 0.2251 0.6731 0.062 Uiso 1 1 calc R . . . .
C22 C 0.8409(6) 0.1956(7) 0.5988(7) 0.044(2) Uani 1 1 d . . . . .
H22 H 0.8702 0.1456 0.5466 0.053 Uiso 1 1 calc R . . . .
C23 C 0.7333(6) 0.2197(7) 0.5989(7) 0.039(2) Uani 1 1 d . . . . .
H23 H 0.6894 0.1867 0.5469 0.047 Uiso 1 1 calc R . . . .
C24 C 0.1573(5) 0.1931(6) 0.4761(6) 0.0266(16) Uani 1 1 d . . . . .
C25 C 0.1473(5) 0.0801(6) 0.5281(6) 0.0335(18) Uani 1 1 d . . . . .
H25 H 0.1928 0.0623 0.5836 0.040 Uiso 1 1 calc R . . . .
C26 C 0.0715(5) -0.0055(7) 0.4989(7) 0.0368(19) Uani 1 1 d . . . . .
H26 H 0.0658 -0.0826 0.5341 0.044 Uiso 1 1 calc R . . . .
C27 C 0.0026(5) 0.0203(7) 0.4175(7) 0.038(2) Uani 1 1 d . . . . .
H27 H -0.0491 -0.0391 0.3971 0.046 Uiso 1 1 calc R . . . .
C28 C 0.0112(5) 0.1320(7) 0.3682(7) 0.0367(19) Uani 1 1 d . . . . .
H28 H -0.0362 0.1502 0.3141 0.044 Uiso 1 1 calc R . . . .
C29 C 0.0872(5) 0.2196(7) 0.3949(6) 0.0332(18) Uani 1 1 d . . . . .
H29 H 0.0923 0.2963 0.3591 0.040 Uiso 1 1 calc R . . . .
C30 C 0.3039(5) 0.3250(7) 0.3163(6) 0.0309(17) Uani 1 1 d . . . . .
C31 C 0.2804(5) 0.4227(8) 0.2516(6) 0.0364(18) Uani 1 1 d . . . . .
H31 H 0.2692 0.5043 0.2777 0.044 Uiso 1 1 calc R . . . .
C32 C 0.2732(6) 0.4011(8) 0.1472(7) 0.049(2) Uani 1 1 d . . . . .
H32 H 0.2543 0.4673 0.1028 0.058 Uiso 1 1 calc R . . . .
C33 C 0.2935(7) 0.2846(9) 0.1092(7) 0.050(2) Uani 1 1 d . . . . .
H33 H 0.2907 0.2709 0.0383 0.060 Uiso 1 1 calc R . . . .
C34 C 0.3185(6) 0.1854(8) 0.1747(7) 0.047(2) Uani 1 1 d . . . . .
H34 H 0.3333 0.1049 0.1480 0.057 Uiso 1 1 calc R . . . .
C35 C 0.3217(5) 0.2054(7) 0.2806(6) 0.0366(19) Uani 1 1 d . . . . .
H35 H 0.3357 0.1384 0.3259 0.044 Uiso 1 1 calc R . . . .
B1 B 0.2245(6) 0.3471(8) 0.7669(7) 0.031(2) Uani 1 1 d . . . . .
B2 B 0.5406(6) 0.5247(7) 0.4661(7) 0.0286(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.915(6) . ?
Fe1 N2 1.935(6) . ?
Fe1 N3 1.906(7) . ?
Fe1 N4 1.947(5) . ?
Fe1 N5 1.940(6) . ?
Fe1 N6 1.902(5) . ?
Si1 C8 1.874(9) . ?
Si1 C9 1.870(10) . ?
Si1 C10 1.853(10) . ?
Si1 C11 1.853(9) . ?
F1 B1 1.369(10) . ?
F2 B2 1.380(10) . ?
O1 N1 1.368(8) . ?
O1 B1 1.499(10) . ?
O2 N2 1.377(8) . ?
O2 B2 1.485(10) . ?
O3 N3 1.394(7) . ?
O3 B1 1.482(9) . ?
O4 N4 1.382(7) . ?
O4 B2 1.479(10) . ?
O5 N5 1.375(8) . ?
O5 B1 1.489(10) . ?
O6 N6 1.393(7) . ?
O6 B2 1.482(9) . ?
N1 C1 1.324(9) . ?
N2 C2 1.293(9) . ?
N3 C3 1.320(8) . ?
N4 C4 1.314(9) . ?
N5 C5 1.319(9) . ?
N6 C6 1.320(8) . ?
C1 C2 1.428(10) . ?
C1 C7 1.415(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.452(10) . ?
C3 C12 1.492(10) . ?
C4 C18 1.493(9) . ?
C5 C6 1.474(10) . ?
C5 C24 1.479(9) . ?
C6 C30 1.501(11) . ?
C7 C8 1.213(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.400(10) . ?
C12 C17 1.380(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.402(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.356(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.418(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(11) . ?
C18 C23 1.400(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(10) . ?
C24 C29 1.416(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.409(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.367(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(11) . ?
C30 C35 1.383(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.402(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.369(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.405(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.417(12) . ?
C35 H35 0.9500 . ?

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
N1 Fe1 N2 78.5(2) . . ?
N1 Fe1 N4 149.9(3) . . ?
N1 Fe1 N5 88.0(2) . . ?
N2 Fe1 N4 85.7(2) . . ?
N2 Fe1 N5 152.8(2) . . ?
N3 Fe1 N1 86.7(3) . . ?
N3 Fe1 N2 116.0(3) . . ?
N3 Fe1 N4 77.5(2) . . ?
N3 Fe1 N5 86.3(3) . . ?
N5 Fe1 N4 115.9(2) . . ?
N6 Fe1 N1 117.8(3) . . ?
N6 Fe1 N2 87.7(3) . . ?
N6 Fe1 N3 149.9(3) . . ?
N6 Fe1 N4 86.6(2) . . ?
N6 Fe1 N5 77.9(3) . . ?
C9 Si1 C8 105.8(4) . . ?
C10 Si1 C8 107.2(4) . . ?
C10 Si1 C9 113.3(6) . . ?
C11 Si1 C8 107.3(4) . . ?
C11 Si1 C9 112.2(4) . . ?
C11 Si1 C10 110.5(5) . . ?
N1 O1 B1 111.4(5) . . ?
N2 O2 B2 110.5(5) . . ?
N3 O3 B1 111.6(6) . . ?
N4 O4 B2 111.9(5) . . ?
N5 O5 B1 112.6(5) . . ?
N6 O6 B2 111.4(6) . . ?
O1 N1 Fe1 123.0(4) . . ?
C1 N1 Fe1 118.2(5) . . ?
C1 N1 O1 117.2(6) . . ?
O2 N2 Fe1 123.5(4) . . ?
C2 N2 Fe1 117.8(5) . . ?
C2 N2 O2 117.6(6) . . ?
O3 N3 Fe1 122.3(4) . . ?
C3 N3 Fe1 120.8(5) . . ?
C3 N3 O3 115.7(6) . . ?
O4 N4 Fe1 121.6(4) . . ?
C4 N4 Fe1 118.6(5) . . ?
C4 N4 O4 118.1(5) . . ?
O5 N5 Fe1 121.6(4) . . ?
C5 N5 Fe1 119.7(5) . . ?
C5 N5 O5 117.6(5) . . ?
O6 N6 Fe1 122.4(4) . . ?
C6 N6 Fe1 120.4(5) . . ?
C6 N6 O6 115.5(6) . . ?
N1 C1 C2 111.6(7) . . ?
N1 C1 C7 124.0(7) . . ?
C7 C1 C2 124.4(7) . . ?
N2 C2 C1 113.5(6) . . ?
N2 C2 H2 123.3 . . ?
C1 C2 H2 123.3 . . ?
N3 C3 C4 110.3(6) . . ?
N3 C3 C12 122.7(6) . . ?
C4 C3 C12 126.7(6) . . ?
N4 C4 C3 111.9(6) . . ?
N4 C4 C18 122.3(6) . . ?
C3 C4 C18 125.7(6) . . ?
N5 C5 C6 110.3(6) . . ?
N5 C5 C24 125.3(7) . . ?
C6 C5 C24 124.3(7) . . ?
N6 C6 C5 111.2(7) . . ?
N6 C6 C30 124.5(6) . . ?
C5 C6 C30 124.2(6) . . ?
C8 C7 C1 178.3(9) . . ?
C7 C8 Si1 174.3(7) . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C3 118.6(6) . . ?
C17 C12 C3 122.0(7) . . ?
C17 C12 C13 119.4(7) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(8) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(8) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(8) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(8) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 119.7(8) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C4 121.3(7) . . ?
C19 C18 C23 118.5(6) . . ?
C23 C18 C4 120.2(7) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(8) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(8) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(7) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(8) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.0(8) . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C5 120.5(6) . . ?
C25 C24 C29 119.2(6) . . ?
C29 C24 C5 120.2(6) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(7) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(7) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(7) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.8(7) . . ?
C29 C28 H28 119.1 . . ?
C24 C29 H29 120.4 . . ?
C28 C29 C24 119.2(7) . . ?
C28 C29 H29 120.4 . . ?
C31 C30 C6 119.2(7) . . ?
C31 C30 C35 121.6(8) . . ?
C35 C30 C6 119.3(7) . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(8) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(9) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(9) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(8) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 118.3(8) . . ?
C30 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
F1 B1 O1 107.8(6) . . ?
F1 B1 O3 108.5(7) . . ?
F1 B1 O5 107.3(6) . . ?
O3 B1 O1 110.8(6) . . ?
O3 B1 O5 111.2(6) . . ?
O5 B1 O1 111.1(7) . . ?
F2 B2 O2 107.2(5) . . ?
F2 B2 O4 107.4(6) . . ?
F2 B2 O6 106.6(7) . . ?
O4 B2 O2 111.9(7) . . ?
O4 B2 O6 111.8(5) . . ?
O6 B2 O2 111.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 7.2(9) . . . . ?
Fe1 N1 C1 C7 -172.1(6) . . . . ?
Fe1 N2 C2 C1 3.1(9) . . . . ?
Fe1 N3 C3 C4 7.7(8) . . . . ?
Fe1 N3 C3 C12 -166.4(5) . . . . ?
Fe1 N4 C4 C3 8.8(7) . . . . ?
Fe1 N4 C4 C18 -169.0(5) . . . . ?
Fe1 N5 C5 C6 3.1(7) . . . . ?
Fe1 N5 C5 C24 -177.6(5) . . . . ?
Fe1 N6 C6 C5 7.9(7) . . . . ?
Fe1 N6 C6 C30 -171.2(5) . . . . ?
O1 N1 C1 C2 173.2(6) . . . . ?
O1 N1 C1 C7 -6.2(11) . . . . ?
O2 N2 C2 C1 171.3(6) . . . . ?
O3 N3 C3 C4 175.9(5) . . . . ?
O3 N3 C3 C12 1.8(9) . . . . ?
O4 N4 C4 C3 174.0(5) . . . . ?
O4 N4 C4 C18 -3.8(9) . . . . ?
O5 N5 C5 C6 171.5(5) . . . . ?
O5 N5 C5 C24 -9.2(9) . . . . ?
O6 N6 C6 C5 173.2(5) . . . . ?
O6 N6 C6 C30 -5.9(9) . . . . ?
N1 O1 B1 F1 172.5(6) . . . . ?
N1 O1 B1 O3 54.0(9) . . . . ?
N1 O1 B1 O5 -70.2(7) . . . . ?
N1 C1 C2 N2 -6.5(10) . . . . ?
N2 O2 B2 F2 173.8(5) . . . . ?
N2 O2 B2 O4 -68.7(7) . . . . ?
N2 O2 B2 O6 57.3(8) . . . . ?
N3 O3 B1 F1 172.2(5) . . . . ?
N3 O3 B1 O1 -69.7(8) . . . . ?
N3 O3 B1 O5 54.4(7) . . . . ?
N3 C3 C4 N4 -10.1(8) . . . . ?
N3 C3 C4 C18 167.6(6) . . . . ?
N3 C3 C12 C13 71.2(9) . . . . ?
N3 C3 C12 C17 -107.9(8) . . . . ?
N4 O4 B2 F2 174.2(5) . . . . ?
N4 O4 B2 O2 56.8(7) . . . . ?
N4 O4 B2 O6 -69.2(8) . . . . ?
N4 C4 C18 C19 121.2(8) . . . . ?
N4 C4 C18 C23 -57.5(9) . . . . ?
N5 O5 B1 F1 173.4(5) . . . . ?
N5 O5 B1 O1 55.7(7) . . . . ?
N5 O5 B1 O3 -68.2(7) . . . . ?
N5 C5 C6 N6 -6.7(7) . . . . ?
N5 C5 C6 C30 172.4(6) . . . . ?
N5 C5 C24 C25 -42.8(10) . . . . ?
N5 C5 C24 C29 139.7(7) . . . . ?
N6 O6 B2 F2 172.1(5) . . . . ?
N6 O6 B2 O2 -71.1(7) . . . . ?
N6 O6 B2 O4 55.0(8) . . . . ?
N6 C6 C30 C31 -58.5(9) . . . . ?
N6 C6 C30 C35 122.9(7) . . . . ?
C3 C4 C18 C19 -56.4(10) . . . . ?
C3 C4 C18 C23 124.9(8) . . . . ?
C3 C12 C13 C14 -178.8(7) . . . . ?
C3 C12 C17 C16 178.5(7) . . . . ?
C4 C3 C12 C13 -101.9(8) . . . . ?
C4 C3 C12 C17 79.0(10) . . . . ?
C4 C18 C19 C20 -177.4(8) . . . . ?
C4 C18 C23 C22 178.9(7) . . . . ?
C5 C6 C30 C31 122.5(7) . . . . ?
C5 C6 C30 C35 -56.1(9) . . . . ?
C5 C24 C25 C26 -176.1(7) . . . . ?
C5 C24 C29 C28 176.8(7) . . . . ?
C6 C5 C24 C25 136.4(7) . . . . ?
C6 C5 C24 C29 -41.1(9) . . . . ?
C6 C30 C31 C32 -178.0(6) . . . . ?
C6 C30 C35 C34 -179.5(6) . . . . ?
C7 C1 C2 N2 172.9(7) . . . . ?
C12 C3 C4 N4 163.7(6) . . . . ?
C12 C3 C4 C18 -18.6(11) . . . . ?
C12 C13 C14 C15 0.0(13) . . . . ?
C13 C12 C17 C16 -0.6(11) . . . . ?
C13 C14 C15 C16 -0.1(13) . . . . ?
C14 C15 C16 C17 -0.1(13) . . . . ?
C15 C16 C17 C12 0.4(13) . . . . ?
C17 C12 C13 C14 0.4(11) . . . . ?
C18 C19 C20 C21 -2.6(14) . . . . ?
C19 C18 C23 C22 0.2(11) . . . . ?
C19 C20 C21 C22 2.4(14) . . . . ?
C20 C21 C22 C23 -0.9(13) . . . . ?
C21 C22 C23 C18 -0.4(12) . . . . ?
C23 C18 C19 C20 1.3(12) . . . . ?
C24 C5 C6 N6 174.0(6) . . . . ?
C24 C5 C6 C30 -6.9(10) . . . . ?
C24 C25 C26 C27 -0.8(11) . . . . ?
C25 C24 C29 C28 -0.7(11) . . . . ?
C25 C26 C27 C28 -0.5(11) . . . . ?
C26 C27 C28 C29 1.3(12) . . . . ?
C27 C28 C29 C24 -0.6(11) . . . . ?
C29 C24 C25 C26 1.4(11) . . . . ?
C30 C31 C32 C33 -2.6(11) . . . . ?
C31 C30 C35 C34 1.9(10) . . . . ?
C31 C32 C33 C34 1.9(12) . . . . ?
C32 C33 C34 C35 0.7(12) . . . . ?
C33 C34 C35 C30 -2.5(11) . . . . ?
C35 C30 C31 C32 0.6(10) . . . . ?
B1 O1 N1 Fe1 14.4(8) . . . . ?
B1 O1 N1 C1 -150.8(7) . . . . ?
B1 O3 N3 Fe1 13.8(7) . . . . ?
B1 O3 N3 C3 -154.3(6) . . . . ?
B1 O5 N5 Fe1 10.5(7) . . . . ?
B1 O5 N5 C5 -157.6(6) . . . . ?
B2 O2 N2 Fe1 9.4(7) . . . . ?
B2 O2 N2 C2 -158.1(7) . . . . ?
B2 O4 N4 Fe1 11.9(7) . . . . ?
B2 O4 N4 C4 -152.9(6) . . . . ?
B2 O6 N6 Fe1 13.8(7) . . . . ?
B2 O6 N6 C6 -151.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
