# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_XSF-SH93-100K
_database_code_depnum_ccdc_archive 'CCDC 2086382'
loop_
_audit_author_name
_audit_author_address
'shufang xue'
;Zhejiang Sci Tec University
China
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
_audit_creation_date             2021-05-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H44 B2 Fe N10 O4'
_chemical_formula_sum            'C34 H44 B2 Fe N10 O4'
_chemical_formula_weight         734.26
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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                   30.2819(3)
_cell_length_b                   14.2215(2)
_cell_length_c                   16.6969(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.2920(10)
_cell_angle_gamma                90
_cell_volume                     7132.43(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11114
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.2280
_cell_measurement_theta_min      2.9350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21171
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.787
_diffrn_reflns_theta_min         2.942
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6045
_reflns_number_total             7199
_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       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7199
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.087
_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)+(0.0928P)²+11.7813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
2.a Secondary CH2 refined with riding coordinates:
 B1(H1A,H1B), B2(H2A,H2B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C25(H25), C26(H26),
  C28(H28)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C34(H34A,H34B,H34C)
;
_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
Fe Fe 0.38308(2) 0.39441(3) 0.48604(3) 0.03034(15) Uani 1 1 d . . . . .
B1 B 0.43085(12) 0.2316(3) 0.3767(2) 0.0394(8) Uani 1 1 d . . . . .
H1A H 0.4572 0.2380 0.4159 0.047 Uiso 1 1 calc R U . . .
H1B H 0.4369 0.1856 0.3366 0.047 Uiso 1 1 calc R U . . .
B2 B 0.29839(12) 0.5014(3) 0.5629(2) 0.0395(8) Uani 1 1 d . . . . .
H2A H 0.3163 0.5581 0.5655 0.047 Uiso 1 1 calc R U . . .
H2B H 0.2705 0.5157 0.5830 0.047 Uiso 1 1 calc R U . . .
C1 C 0.33426(11) 0.2099(2) 0.48619(19) 0.0399(7) Uani 1 1 d . . . . .
H1 H 0.3137 0.2333 0.5181 0.048 Uiso 1 1 calc R U . . .
C2 C 0.33240(13) 0.1215(3) 0.4525(2) 0.0497(8) Uani 1 1 d . . . . .
H2 H 0.3113 0.0749 0.4568 0.060 Uiso 1 1 calc R U . . .
C3 C 0.36885(12) 0.1175(2) 0.4109(2) 0.0458(8) Uani 1 1 d . . . . .
H3 H 0.3770 0.0660 0.3818 0.055 Uiso 1 1 calc R U . . .
C4 C 0.39358(10) 0.4694(2) 0.31992(17) 0.0354(6) Uani 1 1 d . . . . .
H4 H 0.3818 0.5279 0.3302 0.042 Uiso 1 1 calc R U . . .
C5 C 0.40481(11) 0.4406(2) 0.24532(18) 0.0411(7) Uani 1 1 d . . . . .
H5 H 0.4023 0.4746 0.1974 0.049 Uiso 1 1 calc R U . . .
C6 C 0.42035(12) 0.3511(3) 0.25851(19) 0.0442(7) Uani 1 1 d . . . . .
H6 H 0.4306 0.3125 0.2199 0.053 Uiso 1 1 calc R U . . .
C7 C 0.37462(11) 0.3222(2) 0.65514(17) 0.0365(6) Uani 1 1 d . . . . .
H7 H 0.3995 0.2837 0.6571 0.044 Uiso 1 1 calc R U . . .
C8 C 0.34634(11) 0.3271(2) 0.71414(19) 0.0406(7) Uani 1 1 d . . . . .
H8 H 0.3487 0.2939 0.7625 0.049 Uiso 1 1 calc R U . . .
C9 C 0.31438(11) 0.3910(2) 0.6864(2) 0.0409(7) Uani 1 1 d . . . . .
H9 H 0.2905 0.4090 0.7129 0.049 Uiso 1 1 calc R U . . .
C10 C 0.30117(11) 0.3988(2) 0.36221(19) 0.0381(7) Uani 1 1 d . . . . .
H10 H 0.3150 0.3674 0.3234 0.046 Uiso 1 1 calc R U . . .
C11 C 0.25714(11) 0.4268(3) 0.3523(2) 0.0444(7) Uani 1 1 d . . . . .
H11 H 0.2362 0.4189 0.3070 0.053 Uiso 1 1 calc R U . . .
C12 C 0.25126(11) 0.4689(3) 0.4244(2) 0.0436(7) Uani 1 1 d . . . . .
H12 H 0.2249 0.4954 0.4366 0.052 Uiso 1 1 calc R U . . .
C13 C 0.37790(10) 0.6046(2) 0.47313(18) 0.0342(6) Uani 1 1 d . . . . .
H13 H 0.3498 0.5963 0.4444 0.041 Uiso 1 1 calc R U . . .
C14 C 0.39448(10) 0.6955(2) 0.48343(17) 0.0368(6) Uani 1 1 d . . . . .
C15 C 0.43612(10) 0.7087(2) 0.52789(18) 0.0368(6) Uani 1 1 d . . . . .
H15 H 0.4480 0.7687 0.5362 0.044 Uiso 1 1 calc R U . . .
C16 C 0.45929(10) 0.6309(2) 0.55929(17) 0.0351(6) Uani 1 1 d . . . . .
H16 H 0.4871 0.6380 0.5895 0.042 Uiso 1 1 calc R U . . .
C17 C 0.44103(10) 0.5421(2) 0.54576(17) 0.0335(6) Uani 1 1 d . . . . .
C18 C 0.36907(11) 0.7801(2) 0.45020(19) 0.0396(7) Uani 1 1 d . . . . .
C19 C 0.30164(12) 0.8361(2) 0.3801(2) 0.0463(8) Uani 1 1 d . . . . .
H19A H 0.3165 0.8736 0.3432 0.056 Uiso 1 1 calc R U . . .
H19B H 0.2957 0.8757 0.4248 0.056 Uiso 1 1 calc R U . . .
C20 C 0.25895(12) 0.7980(3) 0.3377(2) 0.0491(8) Uani 1 1 d . . . . .
H20A H 0.2655 0.7596 0.2927 0.059 Uiso 1 1 calc R U . . .
H20B H 0.2406 0.8502 0.3158 0.059 Uiso 1 1 calc R U . . .
C21 C 0.23257(14) 0.7396(3) 0.3910(2) 0.0599(10) Uani 1 1 d . . . . .
H21A H 0.2314 0.7726 0.4415 0.072 Uiso 1 1 calc R U . . .
H21B H 0.2480 0.6805 0.4034 0.072 Uiso 1 1 calc R U . . .
C22 C 0.18423(17) 0.7186(4) 0.3514(3) 0.0782(13) Uani 1 1 d . U . . .
H22A H 0.1691 0.6808 0.3879 0.094 Uiso 1 1 calc R U . . .
H22B H 0.1681 0.7773 0.3421 0.094 Uiso 1 1 calc R U . . .
C23 C 0.1841(2) 0.6682(4) 0.2738(3) 0.0849(15) Uani 1 1 d . U . . .
H23A H 0.1957 0.7086 0.2354 0.127 Uiso 1 1 calc R U . . .
H23B H 0.1542 0.6502 0.2537 0.127 Uiso 1 1 calc R U . . .
H23C H 0.2024 0.6130 0.2821 0.127 Uiso 1 1 calc R U . . .
C24 C 0.46395(10) 0.4555(2) 0.57434(17) 0.0337(6) Uani 1 1 d . . . . .
C25 C 0.50241(10) 0.4542(2) 0.62905(18) 0.0373(6) Uani 1 1 d . . . . .
H25 H 0.5153 0.5102 0.6491 0.045 Uiso 1 1 calc R U . . .
C26 C 0.52136(10) 0.3693(2) 0.65342(18) 0.0376(6) Uani 1 1 d . . . . .
H26 H 0.5472 0.3672 0.6901 0.045 Uiso 1 1 calc R U . . .
C27 C 0.50148(10) 0.2871(2) 0.62257(17) 0.0356(6) Uani 1 1 d . . . . .
C28 C 0.46225(10) 0.2929(2) 0.56914(17) 0.0349(6) Uani 1 1 d . . . . .
H28 H 0.4487 0.2375 0.5493 0.042 Uiso 1 1 calc R U . . .
C29 C 0.52142(11) 0.1945(2) 0.64735(18) 0.0394(7) Uani 1 1 d . . . . .
C30 C 0.51438(12) 0.0291(2) 0.6293(2) 0.0459(8) Uani 1 1 d . . . . .
H30A H 0.5200 0.0243 0.6876 0.055 Uiso 1 1 calc R U . . .
H30B H 0.5415 0.0125 0.6073 0.055 Uiso 1 1 calc R U . . .
C31 C 0.47743(12) -0.0365(2) 0.5972(2) 0.0497(8) Uani 1 1 d . . . . .
H31A H 0.4893 -0.0999 0.5986 0.060 Uiso 1 1 calc R U . . .
H31B H 0.4682 -0.0208 0.5410 0.060 Uiso 1 1 calc R U . . .
C32 C 0.43647(12) -0.0361(2) 0.6410(2) 0.0461(8) Uani 1 1 d . . . . .
H32A H 0.4165 -0.0852 0.6181 0.055 Uiso 1 1 calc R U . . .
H32B H 0.4456 -0.0519 0.6972 0.055 Uiso 1 1 calc R U . . .
C33 C 0.41095(12) 0.0558(2) 0.6377(2) 0.0464(8) Uani 1 1 d . . . . .
H33A H 0.4301 0.1043 0.6638 0.056 Uiso 1 1 calc R U . . .
H33B H 0.4031 0.0738 0.5816 0.056 Uiso 1 1 calc R U . . .
C34 C 0.36889(13) 0.0508(3) 0.6779(3) 0.0574(9) Uani 1 1 d . . . . .
H34A H 0.3496 0.0031 0.6522 0.086 Uiso 1 1 calc R U . . .
H34B H 0.3540 0.1105 0.6730 0.086 Uiso 1 1 calc R U . . .
H34C H 0.3764 0.0356 0.7340 0.086 Uiso 1 1 calc R U . . .
N1 N 0.36966(8) 0.25808(17) 0.46699(15) 0.0340(5) Uani 1 1 d . . . . .
N2 N 0.39066(9) 0.19967(18) 0.41905(15) 0.0367(5) Uani 1 1 d . . . . .
N3 N 0.40219(8) 0.40097(17) 0.37455(15) 0.0335(5) Uani 1 1 d . . . . .
N4 N 0.41859(9) 0.32757(19) 0.33566(14) 0.0369(6) Uani 1 1 d . . . . .
N5 N 0.36058(8) 0.38170(17) 0.59461(14) 0.0330(5) Uani 1 1 d . . . . .
N6 N 0.32310(8) 0.42358(18) 0.61423(15) 0.0355(5) Uani 1 1 d . . . . .
N7 N 0.32118(8) 0.42293(18) 0.43524(15) 0.0335(5) Uani 1 1 d . . . . .
N8 N 0.28941(8) 0.46561(18) 0.47398(15) 0.0360(5) Uani 1 1 d . . . . .
N9 N 0.44323(8) 0.37552(17) 0.54510(14) 0.0322(5) Uani 1 1 d . . . . .
N10 N 0.40042(8) 0.52803(17) 0.50264(14) 0.0332(5) Uani 1 1 d . . . . .
O1 O 0.38297(9) 0.85844(17) 0.46009(17) 0.0529(6) Uani 1 1 d . . . . .
O2 O 0.32979(7) 0.75711(15) 0.40994(13) 0.0406(5) Uani 1 1 d . . . . .
O3 O 0.55260(9) 0.18622(18) 0.69976(16) 0.0569(7) Uani 1 1 d . . . . .
O4 O 0.50112(7) 0.12483(15) 0.60580(13) 0.0402(5) 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
Fe N1 1.998(2) . ?
Fe N3 2.020(2) . ?
Fe N5 2.024(2) . ?
Fe N7 1.998(2) . ?
Fe N9 1.977(2) . ?
Fe N10 1.982(2) . ?
B1 N2 1.551(4) . ?
B1 N4 1.551(4) . ?
B2 N6 1.535(4) . ?
B2 N8 1.560(4) . ?
C1 C2 1.376(5) . ?
C1 N1 1.345(4) . ?
C2 C3 1.377(5) . ?
C3 N2 1.341(4) . ?
C4 C5 1.394(4) . ?
C4 N3 1.336(4) . ?
C5 C6 1.364(5) . ?
C6 N4 1.339(4) . ?
C7 C8 1.387(4) . ?
C7 N5 1.345(4) . ?
C8 C9 1.365(5) . ?
C9 N6 1.348(4) . ?
C10 C11 1.381(5) . ?
C10 N7 1.336(4) . ?
C11 C12 1.377(5) . ?
C12 N8 1.334(4) . ?
C13 C14 1.389(4) . ?
C13 N10 1.345(4) . ?
C14 C15 1.392(4) . ?
C14 C18 1.497(4) . ?
C15 C16 1.377(4) . ?
C16 C17 1.385(4) . ?
C17 C24 1.464(4) . ?
C17 N10 1.359(4) . ?
C18 O1 1.195(4) . ?
C18 O2 1.331(4) . ?
C19 C20 1.494(5) . ?
C19 O2 1.459(4) . ?
C20 C21 1.517(5) . ?
C21 C22 1.557(6) . ?
C22 C23 1.480(7) . ?
C24 C25 1.386(4) . ?
C24 N9 1.360(4) . ?
C25 C26 1.376(4) . ?
C26 C27 1.384(4) . ?
C27 C28 1.394(4) . ?
C27 C29 1.486(4) . ?
C28 N9 1.347(4) . ?
C29 O3 1.209(4) . ?
C29 O4 1.316(4) . ?
C30 C31 1.502(5) . ?
C30 O4 1.459(4) . ?
C31 C32 1.518(5) . ?
C32 C33 1.516(5) . ?
C33 C34 1.515(5) . ?
N1 N2 1.365(3) . ?
N3 N4 1.356(3) . ?
N5 N6 1.358(3) . ?
N7 N8 1.368(3) . ?

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 Fe N3 88.53(10) . . ?
N1 Fe N5 88.35(10) . . ?
N1 Fe N7 88.19(10) . . ?
N3 Fe N5 176.07(10) . . ?
N7 Fe N3 87.85(10) . . ?
N7 Fe N5 89.66(10) . . ?
N9 Fe N1 95.94(10) . . ?
N9 Fe N3 96.45(10) . . ?
N9 Fe N5 86.26(10) . . ?
N9 Fe N7 174.09(10) . . ?
N9 Fe N10 81.35(10) . . ?
N10 Fe N1 176.12(10) . . ?
N10 Fe N3 89.01(10) . . ?
N10 Fe N5 94.23(10) . . ?
N10 Fe N7 94.72(10) . . ?
N4 B1 N2 107.5(3) . . ?
N6 B2 N8 108.1(3) . . ?
N1 C1 C2 111.1(3) . . ?
C1 C2 C3 104.5(3) . . ?
N2 C3 C2 109.2(3) . . ?
N3 C4 C5 110.3(3) . . ?
C6 C5 C4 104.4(3) . . ?
N4 C6 C5 109.5(3) . . ?
N5 C7 C8 109.7(3) . . ?
C9 C8 C7 105.5(3) . . ?
N6 C9 C8 108.7(3) . . ?
N7 C10 C11 110.8(3) . . ?
C12 C11 C10 104.5(3) . . ?
N8 C12 C11 109.3(3) . . ?
N10 C13 C14 123.3(3) . . ?
C13 C14 C15 118.7(3) . . ?
C13 C14 C18 122.8(3) . . ?
C15 C14 C18 118.5(3) . . ?
C16 C15 C14 118.5(3) . . ?
C15 C16 C17 119.8(3) . . ?
C16 C17 C24 123.4(3) . . ?
N10 C17 C16 122.5(3) . . ?
N10 C17 C24 114.1(3) . . ?
O1 C18 C14 122.9(3) . . ?
O1 C18 O2 125.1(3) . . ?
O2 C18 C14 112.0(3) . . ?
O2 C19 C20 108.4(3) . . ?
C19 C20 C21 114.1(3) . . ?
C20 C21 C22 113.1(4) . . ?
C23 C22 C21 111.2(4) . . ?
C25 C24 C17 123.4(3) . . ?
N9 C24 C17 114.1(3) . . ?
N9 C24 C25 122.4(3) . . ?
C26 C25 C24 119.4(3) . . ?
C25 C26 C27 119.1(3) . . ?
C26 C27 C28 118.9(3) . . ?
C26 C27 C29 120.2(3) . . ?
C28 C27 C29 120.9(3) . . ?
N9 C28 C27 122.6(3) . . ?
O3 C29 C27 122.7(3) . . ?
O3 C29 O4 125.3(3) . . ?
O4 C29 C27 112.0(3) . . ?
O4 C30 C31 108.4(3) . . ?
C30 C31 C32 116.3(3) . . ?
C33 C32 C31 115.4(3) . . ?
C34 C33 C32 113.4(3) . . ?
C1 N1 Fe 127.5(2) . . ?
C1 N1 N2 105.9(2) . . ?
N2 N1 Fe 125.67(19) . . ?
C3 N2 B1 127.9(3) . . ?
C3 N2 N1 109.2(3) . . ?
N1 N2 B1 122.7(2) . . ?
C4 N3 Fe 127.5(2) . . ?
C4 N3 N4 106.6(2) . . ?
N4 N3 Fe 124.79(19) . . ?
C6 N4 B1 127.5(3) . . ?
C6 N4 N3 109.2(3) . . ?
N3 N4 B1 123.2(2) . . ?
C7 N5 Fe 128.2(2) . . ?
C7 N5 N6 106.8(2) . . ?
N6 N5 Fe 124.30(19) . . ?
C9 N6 B2 127.6(3) . . ?
C9 N6 N5 109.2(3) . . ?
N5 N6 B2 123.0(2) . . ?
C10 N7 Fe 128.9(2) . . ?
C10 N7 N8 106.3(2) . . ?
N8 N7 Fe 124.58(19) . . ?
C12 N8 B2 127.7(3) . . ?
C12 N8 N7 109.1(2) . . ?
N7 N8 B2 123.1(2) . . ?
C24 N9 Fe 114.8(2) . . ?
C28 N9 Fe 126.8(2) . . ?
C28 N9 C24 117.6(3) . . ?
C13 N10 Fe 127.8(2) . . ?
C13 N10 C17 117.2(3) . . ?
C17 N10 Fe 114.9(2) . . ?
C18 O2 C19 115.4(3) . . ?
C29 O4 C30 117.8(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_gar11
_database_code_depnum_ccdc_archive 'CCDC 2086384'
loop_
_audit_author_name
_audit_author_address
'shufang xue'
;Zhejiang Sci Tec University
China
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H40 B2 Fe N10 O4'
_chemical_formula_weight         706.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   29.8345(4)
_cell_length_b                   14.6697(2)
_cell_length_c                   17.0434(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.7610(10)
_cell_angle_gamma                90
_cell_volume                     7328.09(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19020
_cell_measurement_theta_min      4.4380
_cell_measurement_theta_max      76.7840

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    3.704
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   
; 
 The dataset was collected at room temperature without temperature control. 
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_reflns_number            42680
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.369
_diffrn_reflns_theta_max         76.837
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7690
_reflns_number_gt                6880
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0975P)²+1.7859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7690
_refine_ls_number_parameters     442
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1476
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.12428(2) 0.11569(2) 0.52649(2) 0.05256(11) Uani 1 1 d . . . . .
B1 B 0.20932(9) 0.0116(2) 0.44644(18) 0.0751(6) Uani 1 1 d . . . . .
H1A H 0.2362 -0.0067 0.4261 0.090 Uiso 1 1 calc R U . . .
H1B H 0.1892 -0.0406 0.4439 0.090 Uiso 1 1 calc R U . . .
N1 N 0.18493(6) 0.08972(14) 0.39519(11) 0.0704(4) Uani 1 1 d . . . . .
N2 N 0.14707(7) 0.13086(13) 0.41195(11) 0.0656(4) Uani 1 1 d . . . . .
C1 C 0.19319(11) 0.1212(2) 0.32553(18) 0.0913(8) Uani 1 1 d . . . . .
H1 H 0.2172 0.1032 0.3013 0.110 Uiso 1 1 calc R U . . .
C2 C 0.16031(12) 0.1848(2) 0.29552(16) 0.0961(8) Uani 1 1 d . . . . .
H2 H 0.1575 0.2175 0.2481 0.115 Uiso 1 1 calc R U . . .
C3 C 0.13272(9) 0.18874(19) 0.35173(14) 0.0790(6) Uani 1 1 d . . . . .
H3 H 0.1074 0.2266 0.3484 0.095 Uiso 1 1 calc R U . . .
N3 N 0.22325(6) 0.04408(14) 0.53405(12) 0.0714(4) Uani 1 1 d . . . . .
N4 N 0.19241(6) 0.07562(14) 0.57719(11) 0.0678(4) Uani 1 1 d . . . . .
C4 C 0.26472(9) 0.0439(3) 0.5797(2) 0.1025(9) Uani 1 1 d . . . . .
H4 H 0.2915 0.0257 0.5637 0.123 Uiso 1 1 calc R U . . .
C5 C 0.26127(11) 0.0749(4) 0.6536(2) 0.1271(14) Uani 1 1 d . . . . .
H5 H 0.2847 0.0813 0.6976 0.153 Uiso 1 1 calc R U . . .
C6 C 0.21588(10) 0.0947(2) 0.64979(18) 0.0945(8) Uani 1 1 d . . . . .
H6 H 0.2034 0.1181 0.6917 0.113 Uiso 1 1 calc R U . . .
B2 B 0.07019(9) 0.26242(18) 0.63811(16) 0.0707(6) Uani 1 1 d . . . . .
H2A H 0.0448 0.2521 0.5945 0.085 Uiso 1 1 calc R U . . .
H2B H 0.0604 0.3046 0.6754 0.085 Uiso 1 1 calc R U . . .
N5 N 0.08528(6) 0.17104(13) 0.68071(10) 0.0667(4) Uani 1 1 d . . . . .
N6 N 0.10371(6) 0.10254(12) 0.64380(11) 0.0637(4) Uani 1 1 d . . . . .
C7 C 0.08459(10) 0.1466(2) 0.75629(14) 0.0834(7) Uani 1 1 d . . . . .
H7 H 0.0736 0.1823 0.7936 0.100 Uiso 1 1 calc R U . . .
C8 C 0.10263(10) 0.0610(2) 0.76996(14) 0.0850(7) Uani 1 1 d . . . . .
H8 H 0.1062 0.0271 0.8168 0.102 Uiso 1 1 calc R U . . .
C9 C 0.11434(8) 0.03669(17) 0.69859(13) 0.0719(5) Uani 1 1 d . . . . .
H9 H 0.1279 -0.0184 0.6895 0.086 Uiso 1 1 calc R U . . .
N7 N 0.11108(6) 0.30301(12) 0.60571(11) 0.0681(4) Uani 1 1 d . . . . .
N8 N 0.13162(6) 0.25820(12) 0.55227(11) 0.0661(4) Uani 1 1 d . . . . .
C10 C 0.13113(12) 0.38371(17) 0.6227(2) 0.0951(9) Uani 1 1 d . . . . .
H10 H 0.1231 0.4269 0.6576 0.114 Uiso 1 1 calc R U . . .
C11 C 0.16541(13) 0.3922(2) 0.5804(3) 0.1116(12) Uani 1 1 d . . . . .
H11 H 0.1850 0.4415 0.5805 0.134 Uiso 1 1 calc R U . . .
C12 C 0.16504(10) 0.31254(18) 0.53718(19) 0.0876(7) Uani 1 1 d . . . . .
H12 H 0.1849 0.2987 0.5029 0.105 Uiso 1 1 calc R U . . .
N9 N 0.09905(5) -0.02628(11) 0.50103(9) 0.0564(3) Uani 1 1 d . . . . .
C13 C 0.12240(7) -0.10006(15) 0.53087(12) 0.0619(5) Uani 1 1 d . . . . .
H13 H 0.1514 -0.0925 0.5616 0.074 Uiso 1 1 calc R U . . .
C14 C 0.10499(9) -0.18796(14) 0.51767(13) 0.0692(5) Uani 1 1 d . . . . .
C23 C 0.13158(11) -0.26935(18) 0.55063(18) 0.0876(7) Uani 1 1 d . . . . .
O1 O 0.11736(12) -0.34483(17) 0.5446(2) 0.1522(12) Uani 1 1 d . . . . .
O2 O 0.17343(8) -0.24784(13) 0.58634(12) 0.0956(6) Uani 1 1 d . . . . .
C24 C 0.20385(16) -0.3231(2) 0.6153(3) 0.1239(13) Uani 1 1 d . . . . .
H24A H 0.1908 -0.3594 0.6530 0.149 Uiso 1 1 calc R U . . .
H24B H 0.2077 -0.3619 0.5710 0.149 Uiso 1 1 calc R U . . .
C25 C 0.2470(2) -0.2880(4) 0.6533(3) 0.1479(18) Uani 1 1 d . . . . .
H25A H 0.2425 -0.2614 0.7033 0.177 Uiso 1 1 calc R U . . .
H25B H 0.2668 -0.3403 0.6671 0.177 Uiso 1 1 calc R U . . .
C26 C 0.2718(2) -0.2250(6) 0.6183(6) 0.236(4) Uani 1 1 d . . . . .
H26A H 0.2523 -0.1721 0.6054 0.283 Uiso 1 1 calc R U . . .
H26B H 0.2760 -0.2510 0.5678 0.283 Uiso 1 1 calc R U . . .
C27 C 0.3163(3) -0.1911(6) 0.6580(6) 0.254(5) Uani 1 1 d . . . . .
H27A H 0.3276 -0.1482 0.6238 0.382 Uiso 1 1 calc R U . . .
H27B H 0.3134 -0.1616 0.7071 0.382 Uiso 1 1 calc R U . . .
H27C H 0.3373 -0.2412 0.6693 0.382 Uiso 1 1 calc R U . . .
C15 C 0.06176(9) -0.19843(16) 0.47212(14) 0.0755(6) Uani 1 1 d . . . . .
H15 H 0.0490 -0.2562 0.4629 0.091 Uiso 1 1 calc R U . . .
C16 C 0.03797(8) -0.12330(15) 0.44087(14) 0.0690(5) Uani 1 1 d . . . . .
H16 H 0.0090 -0.1294 0.4099 0.083 Uiso 1 1 calc R U . . .
C17 C 0.05745(6) -0.03748(13) 0.45569(10) 0.0556(4) Uani 1 1 d . . . . .
C18 C 0.03414(6) 0.04689(14) 0.42377(11) 0.0570(4) Uani 1 1 d . . . . .
C19 C -0.00561(8) 0.04772(18) 0.36563(13) 0.0726(5) Uani 1 1 d . . . . .
H19 H -0.0188 -0.0068 0.3451 0.087 Uiso 1 1 calc R U . . .
C20 C -0.02506(8) 0.12911(19) 0.33910(15) 0.0781(6) Uani 1 1 d . . . . .
H20 H -0.0514 0.1304 0.3001 0.094 Uiso 1 1 calc R U . . .
C21 C -0.00518(8) 0.20960(17) 0.37082(13) 0.0711(5) Uani 1 1 d . . . . .
C28 C -0.02536(10) 0.3001(2) 0.34551(19) 0.0931(8) Uani 1 1 d . . . . .
O3 O -0.05663(11) 0.3074(2) 0.28909(19) 0.1514(13) Uani 1 1 d . . . . .
O4 O -0.00658(10) 0.36638(17) 0.38836(16) 0.1196(9) Uani 1 1 d . . . . .
C29 C -0.0205(2) 0.4602(4) 0.3696(4) 0.186(3) Uani 1 1 d . U . . .
H29A H -0.0474 0.4749 0.3916 0.223 Uiso 1 1 calc R U . . .
H29B H -0.0276 0.4690 0.3122 0.223 Uiso 1 1 calc R U . . .
C30 C 0.0234(4) 0.5271(5) 0.4105(6) 0.232(4) Uani 1 1 d . U . . .
H30A H 0.0109 0.5842 0.4254 0.279 Uiso 1 1 calc R U . . .
H30B H 0.0386 0.4981 0.4595 0.279 Uiso 1 1 calc R U . . .
C31 C 0.0602(5) 0.5501(9) 0.3610(7) 0.254(4) Uani 1 1 d . U . . .
H31A H 0.0460 0.5594 0.3055 0.305 Uiso 1 1 calc R U . . .
H31B H 0.0758 0.6058 0.3807 0.305 Uiso 1 1 calc R U . . .
C32 C 0.0917(5) 0.4774(10) 0.3670(8) 0.322(7) Uani 1 1 d . U . . .
H32A H 0.1147 0.4913 0.3362 0.484 Uiso 1 1 calc R U . . .
H32B H 0.1058 0.4688 0.4219 0.484 Uiso 1 1 calc R U . . .
H32C H 0.0761 0.4225 0.3469 0.484 Uiso 1 1 calc R U . . .
C22 C 0.03476(7) 0.20429(15) 0.42784(12) 0.0641(4) Uani 1 1 d . . . . .
H22 H 0.0484 0.2581 0.4490 0.077 Uiso 1 1 calc R U . . .
N10 N 0.05430(5) 0.12502(11) 0.45350(10) 0.0571(3) 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
Fe N4 2.1374(17) . ?
Fe N8 2.1391(17) . ?
Fe N2 2.1952(18) . ?
Fe N6 2.2067(18) . ?
Fe N10 2.2260(16) . ?
Fe N9 2.2293(16) . ?
B1 N1 1.539(4) . ?
B1 N3 1.548(3) . ?
B1 H1A 0.9700 . ?
B1 H1B 0.9700 . ?
N1 C1 1.339(3) . ?
N1 N2 1.357(3) . ?
N2 C3 1.339(3) . ?
C1 C2 1.381(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
N3 C4 1.333(3) . ?
N3 N4 1.362(3) . ?
N4 C6 1.333(3) . ?
C4 C5 1.362(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
B2 N7 1.549(3) . ?
B2 N5 1.551(3) . ?
B2 H2A 0.9700 . ?
B2 H2B 0.9700 . ?
N5 C7 1.341(3) . ?
N5 N6 1.355(3) . ?
N6 C9 1.340(3) . ?
C7 C8 1.369(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.374(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
N7 C10 1.334(3) . ?
N7 N8 1.359(3) . ?
N8 C12 1.338(3) . ?
C10 C11 1.364(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
N9 C13 1.335(3) . ?
N9 C17 1.344(2) . ?
C13 C14 1.393(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(4) . ?
C14 C23 1.485(3) . ?
C23 O1 1.183(4) . ?
C23 O2 1.321(4) . ?
O2 C24 1.455(3) . ?
C24 C25 1.425(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.385(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.462(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C15 C16 1.364(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.473(3) . ?
C18 N10 1.349(2) . ?
C18 C19 1.396(3) . ?
C19 C20 1.367(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(3) . ?
C21 C28 1.488(4) . ?
C28 O3 1.213(4) . ?
C28 O4 1.281(4) . ?
O4 C29 1.456(5) . ?
C29 C30 1.681(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.540(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.414(13) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C22 N10 1.337(3) . ?
C22 H22 0.9300 . ?

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
N4 Fe N8 97.61(7) . . ?
N4 Fe N2 87.61(7) . . ?
N8 Fe N2 92.68(7) . . ?
N4 Fe N6 90.80(7) . . ?
N8 Fe N6 86.24(7) . . ?
N2 Fe N6 177.94(7) . . ?
N4 Fe N10 164.76(7) . . ?
N8 Fe N10 95.98(7) . . ?
N2 Fe N10 84.88(7) . . ?
N6 Fe N10 96.97(7) . . ?
N4 Fe N9 94.75(7) . . ?
N8 Fe N9 166.14(6) . . ?
N2 Fe N9 94.08(6) . . ?
N6 Fe N9 87.35(6) . . ?
N10 Fe N9 72.63(6) . . ?
N1 B1 N3 109.38(19) . . ?
N1 B1 H1A 109.8 . . ?
N3 B1 H1A 109.8 . . ?
N1 B1 H1B 109.8 . . ?
N3 B1 H1B 109.8 . . ?
H1A B1 H1B 108.2 . . ?
C1 N1 N2 109.3(2) . . ?
C1 N1 B1 127.9(2) . . ?
N2 N1 B1 122.39(18) . . ?
C3 N2 N1 106.29(19) . . ?
C3 N2 Fe 129.63(17) . . ?
N1 N2 Fe 123.38(15) . . ?
N1 C1 C2 109.0(2) . . ?
N1 C1 H1 125.5 . . ?
C2 C1 H1 125.5 . . ?
C3 C2 C1 104.3(2) . . ?
C3 C2 H2 127.9 . . ?
C1 C2 H2 127.9 . . ?
N2 C3 C2 111.1(3) . . ?
N2 C3 H3 124.5 . . ?
C2 C3 H3 124.5 . . ?
C4 N3 N4 109.4(2) . . ?
C4 N3 B1 128.0(2) . . ?
N4 N3 B1 122.58(17) . . ?
C6 N4 N3 106.4(2) . . ?
C6 N4 Fe 127.79(18) . . ?
N3 N4 Fe 124.24(14) . . ?
N3 C4 C5 108.5(3) . . ?
N3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
C4 C5 C6 105.7(3) . . ?
C4 C5 H5 127.2 . . ?
C6 C5 H5 127.2 . . ?
N4 C6 C5 110.0(3) . . ?
N4 C6 H6 125.0 . . ?
C5 C6 H6 125.0 . . ?
N7 B2 N5 108.66(18) . . ?
N7 B2 H2A 110.0 . . ?
N5 B2 H2A 110.0 . . ?
N7 B2 H2B 110.0 . . ?
N5 B2 H2B 110.0 . . ?
H2A B2 H2B 108.3 . . ?
C7 N5 N6 109.2(2) . . ?
C7 N5 B2 128.7(2) . . ?
N6 N5 B2 122.08(17) . . ?
C9 N6 N5 105.95(18) . . ?
C9 N6 Fe 128.68(16) . . ?
N5 N6 Fe 124.14(13) . . ?
N5 C7 C8 109.4(2) . . ?
N5 C7 H7 125.3 . . ?
C8 C7 H7 125.3 . . ?
C7 C8 C9 104.1(2) . . ?
C7 C8 H8 127.9 . . ?
C9 C8 H8 127.9 . . ?
N6 C9 C8 111.3(2) . . ?
N6 C9 H9 124.3 . . ?
C8 C9 H9 124.3 . . ?
C10 N7 N8 109.6(2) . . ?
C10 N7 B2 127.9(2) . . ?
N8 N7 B2 122.47(17) . . ?
C12 N8 N7 106.62(19) . . ?
C12 N8 Fe 126.45(17) . . ?
N7 N8 Fe 124.67(13) . . ?
N7 C10 C11 108.4(3) . . ?
N7 C10 H10 125.8 . . ?
C11 C10 H10 125.8 . . ?
C10 C11 C12 105.9(2) . . ?
C10 C11 H11 127.1 . . ?
C12 C11 H11 127.1 . . ?
N8 C12 C11 109.5(3) . . ?
N8 C12 H12 125.2 . . ?
C11 C12 H12 125.2 . . ?
C13 N9 C17 118.69(17) . . ?
C13 N9 Fe 123.36(13) . . ?
C17 N9 Fe 117.90(13) . . ?
N9 C13 C14 122.5(2) . . ?
N9 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 118.3(2) . . ?
C15 C14 C23 119.9(2) . . ?
C13 C14 C23 121.8(2) . . ?
O1 C23 O2 123.8(3) . . ?
O1 C23 C14 124.2(3) . . ?
O2 C23 C14 112.0(2) . . ?
C23 O2 C24 116.8(3) . . ?
C25 C24 O2 109.5(3) . . ?
C25 C24 H24A 109.8 . . ?
O2 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
O2 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 C24 123.7(5) . . ?
C26 C25 H25A 106.4 . . ?
C24 C25 H25A 106.4 . . ?
C26 C25 H25B 106.4 . . ?
C24 C25 H25B 106.4 . . ?
H25A C25 H25B 106.5 . . ?
C25 C26 C27 122.6(7) . . ?
C25 C26 H26A 106.7 . . ?
C27 C26 H26A 106.7 . . ?
C25 C26 H26B 106.7 . . ?
C27 C26 H26B 106.7 . . ?
H26A C26 H26B 106.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 C15 C14 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 119.4(2) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
N9 C17 C16 121.67(19) . . ?
N9 C17 C18 115.55(16) . . ?
C16 C17 C18 122.78(18) . . ?
N10 C18 C19 121.3(2) . . ?
N10 C18 C17 115.38(16) . . ?
C19 C18 C17 123.32(19) . . ?
C20 C19 C18 119.6(2) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 119.4(2) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 118.2(2) . . ?
C20 C21 C28 121.8(2) . . ?
C22 C21 C28 120.0(2) . . ?
O3 C28 O4 125.1(3) . . ?
O3 C28 C21 121.2(3) . . ?
O4 C28 C21 113.7(2) . . ?
C28 O4 C29 121.1(3) . . ?
O4 C29 C30 107.0(5) . . ?
O4 C29 H29A 110.3 . . ?
C30 C29 H29A 110.3 . . ?
O4 C29 H29B 110.3 . . ?
C30 C29 H29B 110.3 . . ?
H29A C29 H29B 108.6 . . ?
C31 C30 C29 118.7(8) . . ?
C31 C30 H30A 107.6 . . ?
C29 C30 H30A 107.6 . . ?
C31 C30 H30B 107.6 . . ?
C29 C30 H30B 107.6 . . ?
H30A C30 H30B 107.1 . . ?
C32 C31 C30 109.1(12) . . ?
C32 C31 H31A 109.9 . . ?
C30 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N10 C22 C21 122.8(2) . . ?
N10 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C22 N10 C18 118.67(17) . . ?
C22 N10 Fe 122.84(13) . . ?
C18 N10 Fe 117.62(13) . . ?

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
N3 B1 N1 C1 130.6(3) . . . . ?
N3 B1 N1 N2 -57.0(3) . . . . ?
C1 N1 N2 C3 -0.7(3) . . . . ?
B1 N1 N2 C3 -174.3(2) . . . . ?
C1 N1 N2 Fe -171.92(18) . . . . ?
B1 N1 N2 Fe 14.5(3) . . . . ?
N2 N1 C1 C2 0.2(3) . . . . ?
B1 N1 C1 C2 173.4(2) . . . . ?
N1 C1 C2 C3 0.3(3) . . . . ?
N1 N2 C3 C2 0.9(3) . . . . ?
Fe N2 C3 C2 171.38(19) . . . . ?
C1 C2 C3 N2 -0.7(3) . . . . ?
N1 B1 N3 C4 -124.2(3) . . . . ?
N1 B1 N3 N4 58.0(3) . . . . ?
C4 N3 N4 C6 0.1(3) . . . . ?
B1 N3 N4 C6 178.3(3) . . . . ?
C4 N3 N4 Fe 166.6(2) . . . . ?
B1 N3 N4 Fe -15.2(3) . . . . ?
N4 N3 C4 C5 0.4(4) . . . . ?
B1 N3 C4 C5 -177.6(3) . . . . ?
N3 C4 C5 C6 -0.8(5) . . . . ?
N3 N4 C6 C5 -0.6(4) . . . . ?
Fe N4 C6 C5 -166.5(3) . . . . ?
C4 C5 C6 N4 0.9(5) . . . . ?
N7 B2 N5 C7 122.7(3) . . . . ?
N7 B2 N5 N6 -54.6(3) . . . . ?
C7 N5 N6 C9 -0.3(3) . . . . ?
B2 N5 N6 C9 177.4(2) . . . . ?
C7 N5 N6 Fe -168.59(17) . . . . ?
B2 N5 N6 Fe 9.2(3) . . . . ?
N6 N5 C7 C8 -0.1(3) . . . . ?
B2 N5 C7 C8 -177.7(2) . . . . ?
N5 C7 C8 C9 0.5(3) . . . . ?
N5 N6 C9 C8 0.7(3) . . . . ?
Fe N6 C9 C8 168.21(17) . . . . ?
C7 C8 C9 N6 -0.7(3) . . . . ?
N5 B2 N7 C10 -121.4(3) . . . . ?
N5 B2 N7 N8 59.6(3) . . . . ?
C10 N7 N8 C12 0.5(3) . . . . ?
B2 N7 N8 C12 179.7(2) . . . . ?
C10 N7 N8 Fe 164.3(2) . . . . ?
B2 N7 N8 Fe -16.5(3) . . . . ?
N8 N7 C10 C11 -0.3(4) . . . . ?
B2 N7 C10 C11 -179.3(3) . . . . ?
N7 C10 C11 C12 -0.1(5) . . . . ?
N7 N8 C12 C11 -0.6(3) . . . . ?
Fe N8 C12 C11 -164.1(2) . . . . ?
C10 C11 C12 N8 0.5(4) . . . . ?
C17 N9 C13 C14 -0.9(3) . . . . ?
Fe N9 C13 C14 176.52(14) . . . . ?
N9 C13 C14 C15 -0.3(3) . . . . ?
N9 C13 C14 C23 179.4(2) . . . . ?
C15 C14 C23 O1 -4.4(5) . . . . ?
C13 C14 C23 O1 175.9(3) . . . . ?
C15 C14 C23 O2 174.3(2) . . . . ?
C13 C14 C23 O2 -5.4(3) . . . . ?
O1 C23 O2 C24 3.6(5) . . . . ?
C14 C23 O2 C24 -175.2(3) . . . . ?
C23 O2 C24 C25 -178.9(4) . . . . ?
O2 C24 C25 C26 -51.5(8) . . . . ?
C24 C25 C26 C27 -179.0(7) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C23 C14 C15 C16 -178.8(2) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C13 N9 C17 C16 1.5(3) . . . . ?
Fe N9 C17 C16 -176.09(15) . . . . ?
C13 N9 C17 C18 -178.96(16) . . . . ?
Fe N9 C17 C18 3.45(19) . . . . ?
C15 C16 C17 N9 -0.9(3) . . . . ?
C15 C16 C17 C18 179.63(18) . . . . ?
N9 C17 C18 N10 -9.5(2) . . . . ?
C16 C17 C18 N10 170.05(18) . . . . ?
N9 C17 C18 C19 169.31(18) . . . . ?
C16 C17 C18 C19 -11.2(3) . . . . ?
N10 C18 C19 C20 -1.1(3) . . . . ?
C17 C18 C19 C20 -179.9(2) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 C22 1.3(4) . . . . ?
C19 C20 C21 C28 -178.7(3) . . . . ?
C20 C21 C28 O3 -9.4(5) . . . . ?
C22 C21 C28 O3 170.5(3) . . . . ?
C20 C21 C28 O4 170.7(3) . . . . ?
C22 C21 C28 O4 -9.4(4) . . . . ?
O3 C28 O4 C29 -3.0(7) . . . . ?
C21 C28 O4 C29 176.9(4) . . . . ?
C28 O4 C29 C30 -156.8(5) . . . . ?
O4 C29 C30 C31 88.9(10) . . . . ?
C29 C30 C31 C32 -82.4(12) . . . . ?
C20 C21 C22 N10 -0.6(3) . . . . ?
C28 C21 C22 N10 179.4(2) . . . . ?
C21 C22 N10 C18 -1.0(3) . . . . ?
C21 C22 N10 Fe 168.11(16) . . . . ?
C19 C18 N10 C22 1.9(3) . . . . ?
C17 C18 N10 C22 -179.32(16) . . . . ?
C19 C18 N10 Fe -167.78(15) . . . . ?
C17 C18 N10 Fe 11.0(2) . . . . ?

_refine_diff_density_max         0.560
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_gar12
_database_code_depnum_ccdc_archive 'CCDC 2086385'
loop_
_audit_author_name
_audit_author_address
'shufang xue'
;Zhejiang Sci Tec University
China
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H44 B2 Fe N10 O4'
_chemical_formula_sum            'C34 H44 B2 Fe N10 O4'
_chemical_formula_weight         734.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   30.8770(3)
_cell_length_b                   14.3754(1)
_cell_length_c                   16.9723(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.7263(7)
_cell_angle_gamma                90
_cell_volume                     7401.85(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    15068
_cell_measurement_theta_min      4.1260
_cell_measurement_theta_max      76.7070

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             3088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    3.687
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_reflns_number            42784
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.402
_diffrn_reflns_theta_max         76.867
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7769
_reflns_number_gt                6998
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 The structure was solved by the Charge Flipping method as implemented in 
 SHELXT. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+2.6637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iter
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7769
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.37933(2) 0.39080(2) 0.47781(2) 0.01693(7) Uani 1 1 d . . . . .
N1 N 0.36656(4) 0.24630(9) 0.45235(8) 0.0245(3) Uani 1 1 d . . . . .
C1 C 0.33092(5) 0.19982(11) 0.46549(11) 0.0313(3) Uani 1 1 d . . . . .
H1 H 0.3128 0.2183 0.5022 0.038 Uiso 1 1 calc R U . . .
C2 C 0.32422(7) 0.12072(13) 0.41772(13) 0.0417(4) Uani 1 1 d . . . . .
H2 H 0.3015 0.0757 0.4154 0.050 Uiso 1 1 calc R U . . .
C3 C 0.35790(7) 0.12217(12) 0.37447(12) 0.0386(4) Uani 1 1 d . . . . .
H3 H 0.3625 0.0772 0.3359 0.046 Uiso 1 1 calc R U . . .
N2 N 0.38301(4) 0.19746(9) 0.39573(8) 0.0260(3) Uani 1 1 d . . . . .
N3 N 0.39791(4) 0.39920(9) 0.35915(8) 0.0223(2) Uani 1 1 d . . . . .
C4 C 0.39000(5) 0.46784(11) 0.30476(9) 0.0255(3) Uani 1 1 d . . . . .
H4 H 0.3786 0.5272 0.3147 0.031 Uiso 1 1 calc R U . . .
C5 C 0.40062(5) 0.44087(13) 0.23206(9) 0.0298(3) Uani 1 1 d . . . . .
H5 H 0.3984 0.4765 0.1843 0.036 Uiso 1 1 calc R U . . .
C6 C 0.41511(5) 0.35046(13) 0.24530(9) 0.0301(3) Uani 1 1 d . . . . .
H6 H 0.4248 0.3114 0.2069 0.036 Uiso 1 1 calc R U . . .
N4 N 0.41329(4) 0.32628(9) 0.32131(8) 0.0241(3) Uani 1 1 d . . . . .
B1 B 0.42411(6) 0.23055(12) 0.36333(11) 0.0262(3) Uani 1 1 d . . . . .
H1A H 0.4317 0.1846 0.3246 0.031 Uiso 1 1 calc R U . . .
H1B H 0.4496 0.2368 0.4080 0.031 Uiso 1 1 calc R U . . .
N5 N 0.35890(4) 0.37406(9) 0.59356(7) 0.0227(2) Uani 1 1 d . . . . .
C7 C 0.37269(5) 0.31190(11) 0.65192(9) 0.0271(3) Uani 1 1 d . . . . .
H7 H 0.3974 0.2721 0.6539 0.033 Uiso 1 1 calc R U . . .
C8 C 0.34579(6) 0.31378(13) 0.70900(10) 0.0335(3) Uani 1 1 d . . . . .
H8 H 0.3484 0.2772 0.7563 0.040 Uiso 1 1 calc R U . . .
C9 C 0.31445(6) 0.38056(12) 0.68182(10) 0.0316(3) Uani 1 1 d . . . . .
H9 H 0.2910 0.3986 0.7076 0.038 Uiso 1 1 calc R U . . .
N6 N 0.32268(4) 0.41576(9) 0.61263(8) 0.0238(2) Uani 1 1 d . . . . .
N7 N 0.31426(4) 0.43971(9) 0.42905(8) 0.0234(2) Uani 1 1 d . . . . .
C10 C 0.29071(5) 0.42461(14) 0.35579(10) 0.0359(4) Uani 1 1 d . . . . .
H10 H 0.3025 0.4026 0.3114 0.043 Uiso 1 1 calc R U . . .
C11 C 0.24660(6) 0.4455(2) 0.35361(12) 0.0526(6) Uani 1 1 d . . . . .
H11 H 0.2230 0.4416 0.3090 0.063 Uiso 1 1 calc R U . . .
C12 C 0.24466(6) 0.47308(16) 0.43030(12) 0.0409(4) Uani 1 1 d . . . . .
H12 H 0.2188 0.4918 0.4487 0.049 Uiso 1 1 calc R U . . .
N8 N 0.28516(4) 0.46930(9) 0.47488(8) 0.0249(3) Uani 1 1 d . . . . .
B2 B 0.29975(6) 0.49933(12) 0.56373(10) 0.0253(3) Uani 1 1 d . . . . .
H2A H 0.2738 0.5191 0.5859 0.030 Uiso 1 1 calc R U . . .
H2B H 0.3204 0.5525 0.5672 0.030 Uiso 1 1 calc R U . . .
N9 N 0.44719(4) 0.37649(8) 0.54854(7) 0.0189(2) Uani 1 1 d . . . . .
C13 C 0.38567(5) 0.61199(10) 0.47093(8) 0.0201(3) Uani 1 1 d . . . . .
H13 H 0.3566 0.6067 0.4407 0.024 Uiso 1 1 calc R U . . .
C14 C 0.40508(5) 0.69974(10) 0.48101(8) 0.0206(3) Uani 1 1 d . . . . .
C18 C 0.38244(5) 0.78594(10) 0.44494(9) 0.0231(3) Uani 1 1 d . . . . .
C15 C 0.44721(5) 0.70768(10) 0.52650(9) 0.0230(3) Uani 1 1 d . . . . .
H15 H 0.4612 0.7667 0.5344 0.028 Uiso 1 1 calc R U . . .
C16 C 0.46857(5) 0.62846(10) 0.56028(9) 0.0217(3) Uani 1 1 d . . . . .
H16 H 0.4973 0.6323 0.5922 0.026 Uiso 1 1 calc R U . . .
C17 C 0.44715(4) 0.54291(10) 0.54648(8) 0.0189(3) Uani 1 1 d . . . . .
C24 C 0.46794(4) 0.45464(10) 0.57897(8) 0.0192(3) Uani 1 1 d . . . . .
O1 O 0.39902(4) 0.86182(8) 0.45272(8) 0.0357(3) Uani 1 1 d . . . . .
O2 O 0.34192(4) 0.76800(7) 0.40445(7) 0.0264(2) Uani 1 1 d . . . . .
C19 C 0.31653(6) 0.84969(11) 0.37228(11) 0.0319(3) Uani 1 1 d . . . . .
H19A H 0.3319 0.8831 0.3345 0.038 Uiso 1 1 calc R U . . .
H19B H 0.3132 0.8926 0.4163 0.038 Uiso 1 1 calc R U . . .
C20 C 0.27218(6) 0.81737(13) 0.32966(10) 0.0340(4) Uani 1 1 d . . . . .
H20A H 0.2763 0.7756 0.2853 0.041 Uiso 1 1 calc R U . . .
H20B H 0.2552 0.8721 0.3057 0.041 Uiso 1 1 calc R U . . .
C21 C 0.24543(6) 0.76673(13) 0.38208(11) 0.0350(4) Uani 1 1 d . . . . .
H21A H 0.2437 0.8053 0.4297 0.042 Uiso 1 1 calc R U . . .
H21B H 0.2604 0.7077 0.4010 0.042 Uiso 1 1 calc R U . . .
C22 C 0.19897(6) 0.74561(17) 0.33710(14) 0.0469(5) Uani 1 1 d . . . . .
H22A H 0.1858 0.8032 0.3110 0.056 Uiso 1 1 calc R U . . .
H22B H 0.2006 0.6993 0.2946 0.056 Uiso 1 1 calc R U . . .
C23 C 0.16988(8) 0.70866(16) 0.39148(17) 0.0566(6) Uani 1 1 d . . . . .
H23A H 0.1407 0.6944 0.3600 0.085 Uiso 1 1 calc R U . . .
H23B H 0.1670 0.7555 0.4322 0.085 Uiso 1 1 calc R U . . .
H23C H 0.1829 0.6519 0.4178 0.085 Uiso 1 1 calc R U . . .
C25 C 0.50631(5) 0.45254(10) 0.63710(9) 0.0236(3) Uani 1 1 d . . . . .
H25 H 0.5200 0.5088 0.6582 0.028 Uiso 1 1 calc R U . . .
C26 C 0.52424(5) 0.36730(11) 0.66372(9) 0.0248(3) Uani 1 1 d . . . . .
H26 H 0.5502 0.3641 0.7037 0.030 Uiso 1 1 calc R U . . .
C27 C 0.50356(5) 0.28631(10) 0.63092(9) 0.0218(3) Uani 1 1 d . . . . .
C29 C 0.52291(5) 0.19399(11) 0.65722(9) 0.0248(3) Uani 1 1 d . . . . .
O3 O 0.55312(5) 0.18443(9) 0.71280(9) 0.0442(3) Uani 1 1 d . . . . .
O4 O 0.50290(3) 0.12595(7) 0.61172(7) 0.0253(2) Uani 1 1 d . . . . .
C30 C 0.51779(5) 0.03140(10) 0.63237(10) 0.0285(3) Uani 1 1 d . . . . .
H30A H 0.5240 0.0237 0.6914 0.034 Uiso 1 1 calc R U . . .
H30B H 0.5452 0.0186 0.6120 0.034 Uiso 1 1 calc R U . . .
C31 C 0.48203(5) -0.03553(11) 0.59513(11) 0.0302(3) Uani 1 1 d . . . . .
H31A H 0.4950 -0.0985 0.5957 0.036 Uiso 1 1 calc R U . . .
H31B H 0.4720 -0.0177 0.5383 0.036 Uiso 1 1 calc R U . . .
C32 C 0.44174(6) -0.04038(12) 0.63559(11) 0.0330(3) Uani 1 1 d . . . . .
H32A H 0.4238 -0.0950 0.6142 0.040 Uiso 1 1 calc R U . . .
H32B H 0.4520 -0.0505 0.6938 0.040 Uiso 1 1 calc R U . . .
C33 C 0.41228(6) 0.04589(14) 0.62421(13) 0.0419(4) Uani 1 1 d . . . . .
H33A H 0.4303 0.1012 0.6434 0.050 Uiso 1 1 calc R U . . .
H33B H 0.4006 0.0545 0.5663 0.050 Uiso 1 1 calc R U . . .
C34 C 0.37395(7) 0.04028(16) 0.66832(16) 0.0516(5) Uani 1 1 d . . . . .
H34A H 0.3553 0.0955 0.6561 0.077 Uiso 1 1 calc R U . . .
H34B H 0.3852 0.0373 0.7262 0.077 Uiso 1 1 calc R U . . .
H34C H 0.3565 -0.0156 0.6512 0.077 Uiso 1 1 calc R U . . .
C28 C 0.46489(4) 0.29435(10) 0.57394(8) 0.0203(3) Uani 1 1 d . . . . .
H28 H 0.4505 0.2391 0.5522 0.024 Uiso 1 1 calc R U . . .
N10 N 0.40630(4) 0.53503(8) 0.50217(7) 0.0194(2) 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
Fe N1 2.1432(13) . ?
Fe N7 2.1443(12) . ?
Fe N5 2.1856(13) . ?
Fe N3 2.1976(13) . ?
Fe N9 2.2220(12) . ?
Fe N10 2.2439(12) . ?
N1 C1 1.341(2) . ?
N1 N2 1.3624(18) . ?
C1 C2 1.389(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.341(2) . ?
C3 H3 0.9500 . ?
N2 B1 1.549(2) . ?
N3 C4 1.342(2) . ?
N3 N4 1.3602(18) . ?
C4 C5 1.390(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 N4 1.347(2) . ?
C6 H6 0.9500 . ?
N4 B1 1.557(2) . ?
B1 H1A 0.9900 . ?
B1 H1B 0.9900 . ?
N5 C7 1.343(2) . ?
N5 N6 1.3598(18) . ?
C7 C8 1.389(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(3) . ?
C8 H8 0.9500 . ?
C9 N6 1.346(2) . ?
C9 H9 0.9500 . ?
N6 B2 1.554(2) . ?
N7 C10 1.336(2) . ?
N7 N8 1.3614(18) . ?
C10 C11 1.389(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(3) . ?
C11 H11 0.9500 . ?
C12 N8 1.337(2) . ?
C12 H12 0.9500 . ?
N8 B2 1.552(2) . ?
B2 H2A 0.9900 . ?
B2 H2B 0.9900 . ?
N9 C28 1.3382(18) . ?
N9 C24 1.3477(18) . ?
C13 N10 1.3362(19) . ?
C13 C14 1.3933(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(2) . ?
C14 C18 1.497(2) . ?
C18 O1 1.2018(19) . ?
C18 O2 1.3356(19) . ?
C15 C16 1.386(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.3954(19) . ?
C16 H16 0.9500 . ?
C17 N10 1.3477(18) . ?
C17 C24 1.4813(19) . ?
C24 C25 1.394(2) . ?
O2 C19 1.4603(18) . ?
C19 C20 1.498(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.509(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.525(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.500(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 C26 1.385(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(2) . ?
C27 C29 1.489(2) . ?
C29 O3 1.205(2) . ?
C29 O4 1.3255(19) . ?
O4 C30 1.4566(17) . ?
C30 C31 1.511(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.530(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.529(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.516(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C28 H28 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 Fe N7 96.66(5) . . ?
N1 Fe N5 90.09(5) . . ?
N7 Fe N5 88.65(5) . . ?
N1 Fe N3 86.45(5) . . ?
N7 Fe N3 90.80(5) . . ?
N5 Fe N3 176.41(5) . . ?
N1 Fe N9 97.98(5) . . ?
N7 Fe N9 163.85(5) . . ?
N5 Fe N9 84.56(5) . . ?
N3 Fe N9 96.86(4) . . ?
N1 Fe N10 168.73(5) . . ?
N7 Fe N10 93.27(5) . . ?
N5 Fe N10 95.47(5) . . ?
N3 Fe N10 88.10(4) . . ?
N9 Fe N10 72.88(4) . . ?
C1 N1 N2 106.59(13) . . ?
C1 N1 Fe 125.12(11) . . ?
N2 N1 Fe 124.26(10) . . ?
N1 C1 C2 110.40(16) . . ?
N1 C1 H1 124.8 . . ?
C2 C1 H1 124.8 . . ?
C3 C2 C1 104.65(15) . . ?
C3 C2 H2 127.7 . . ?
C1 C2 H2 127.7 . . ?
N2 C3 C2 108.91(16) . . ?
N2 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
C3 N2 N1 109.46(14) . . ?
C3 N2 B1 128.55(14) . . ?
N1 N2 B1 121.98(12) . . ?
C4 N3 N4 106.05(12) . . ?
C4 N3 Fe 128.72(10) . . ?
N4 N3 Fe 124.33(9) . . ?
N3 C4 C5 111.27(14) . . ?
N3 C4 H4 124.4 . . ?
C5 C4 H4 124.4 . . ?
C6 C5 C4 103.96(14) . . ?
C6 C5 H5 128.0 . . ?
C4 C5 H5 128.0 . . ?
N4 C6 C5 109.20(14) . . ?
N4 C6 H6 125.4 . . ?
C5 C6 H6 125.4 . . ?
C6 N4 N3 109.51(13) . . ?
C6 N4 B1 128.52(14) . . ?
N3 N4 B1 121.91(12) . . ?
N2 B1 N4 108.29(12) . . ?
N2 B1 H1A 110.0 . . ?
N4 B1 H1A 110.0 . . ?
N2 B1 H1B 110.0 . . ?
N4 B1 H1B 110.0 . . ?
H1A B1 H1B 108.4 . . ?
C7 N5 N6 106.24(12) . . ?
C7 N5 Fe 129.14(11) . . ?
N6 N5 Fe 123.58(10) . . ?
N5 C7 C8 110.66(14) . . ?
N5 C7 H7 124.7 . . ?
C8 C7 H7 124.7 . . ?
C9 C8 C7 104.69(14) . . ?
C9 C8 H8 127.7 . . ?
C7 C8 H8 127.7 . . ?
N6 C9 C8 108.58(14) . . ?
N6 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
C9 N6 N5 109.83(13) . . ?
C9 N6 B2 127.99(14) . . ?
N5 N6 B2 121.79(12) . . ?
C10 N7 N8 106.26(12) . . ?
C10 N7 Fe 127.90(11) . . ?
N8 N7 Fe 123.55(9) . . ?
N7 C10 C11 110.52(16) . . ?
N7 C10 H10 124.7 . . ?
C11 C10 H10 124.7 . . ?
C12 C11 C10 104.66(16) . . ?
C12 C11 H11 127.7 . . ?
C10 C11 H11 127.7 . . ?
N8 C12 C11 108.88(15) . . ?
N8 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
C12 N8 N7 109.67(13) . . ?
C12 N8 B2 127.61(14) . . ?
N7 N8 B2 122.60(12) . . ?
N8 B2 N6 108.96(12) . . ?
N8 B2 H2A 109.9 . . ?
N6 B2 H2A 109.9 . . ?
N8 B2 H2B 109.9 . . ?
N6 B2 H2B 109.9 . . ?
H2A B2 H2B 108.3 . . ?
C28 N9 C24 118.40(12) . . ?
C28 N9 Fe 122.89(9) . . ?
C24 N9 Fe 117.59(9) . . ?
N10 C13 C14 122.58(13) . . ?
N10 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 118.67(13) . . ?
C15 C14 C18 118.51(13) . . ?
C13 C14 C18 122.82(13) . . ?
O1 C18 O2 124.82(14) . . ?
O1 C18 C14 123.34(14) . . ?
O2 C18 C14 111.84(12) . . ?
C16 C15 C14 119.16(13) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 118.73(13) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
N10 C17 C16 122.20(13) . . ?
N10 C17 C24 115.56(12) . . ?
C16 C17 C24 122.24(12) . . ?
N9 C24 C25 122.28(13) . . ?
N9 C24 C17 115.42(12) . . ?
C25 C24 C17 122.31(13) . . ?
C18 O2 C19 115.05(12) . . ?
O2 C19 C20 108.06(14) . . ?
O2 C19 H19A 110.1 . . ?
C20 C19 H19A 110.1 . . ?
O2 C19 H19B 110.1 . . ?
C20 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C19 C20 C21 114.60(14) . . ?
C19 C20 H20A 108.6 . . ?
C21 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
C21 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 C22 111.60(16) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 112.20(19) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C25 C24 119.05(13) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 118.90(13) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C28 118.52(13) . . ?
C26 C27 C29 119.77(13) . . ?
C28 C27 C29 121.71(13) . . ?
O3 C29 O4 125.52(15) . . ?
O3 C29 C27 123.04(14) . . ?
O4 C29 C27 111.44(12) . . ?
C29 O4 C30 117.16(12) . . ?
O4 C30 C31 108.68(12) . . ?
O4 C30 H30A 110.0 . . ?
C31 C30 H30A 110.0 . . ?
O4 C30 H30B 110.0 . . ?
C31 C30 H30B 110.0 . . ?
H30A C30 H30B 108.3 . . ?
C30 C31 C32 115.65(14) . . ?
C30 C31 H31A 108.4 . . ?
C32 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
C32 C31 H31B 108.4 . . ?
H31A C31 H31B 107.4 . . ?
C33 C32 C31 114.87(15) . . ?
C33 C32 H32A 108.5 . . ?
C31 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.5 . . ?
C34 C33 C32 113.29(18) . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N9 C28 C27 122.82(13) . . ?
N9 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C13 N10 C17 118.65(12) . . ?
C13 N10 Fe 123.97(9) . . ?
C17 N10 Fe 117.21(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 N1 C1 C2 0.2(2) . . . . ?
Fe N1 C1 C2 158.26(13) . . . . ?
N1 C1 C2 C3 -0.2(2) . . . . ?
C1 C2 C3 N2 0.2(2) . . . . ?
C2 C3 N2 N1 -0.1(2) . . . . ?
C2 C3 N2 B1 -178.91(17) . . . . ?
C1 N1 N2 C3 -0.04(19) . . . . ?
Fe N1 N2 C3 -158.36(12) . . . . ?
C1 N1 N2 B1 178.85(14) . . . . ?
Fe N1 N2 B1 20.54(19) . . . . ?
N4 N3 C4 C5 -0.80(17) . . . . ?
Fe N3 C4 C5 -170.20(10) . . . . ?
N3 C4 C5 C6 0.70(18) . . . . ?
C4 C5 C6 N4 -0.31(18) . . . . ?
C5 C6 N4 N3 -0.16(18) . . . . ?
C5 C6 N4 B1 176.98(14) . . . . ?
C4 N3 N4 C6 0.58(16) . . . . ?
Fe N3 N4 C6 170.58(10) . . . . ?
C4 N3 N4 B1 -176.78(13) . . . . ?
Fe N3 N4 B1 -6.78(18) . . . . ?
C3 N2 B1 N4 116.41(18) . . . . ?
N1 N2 B1 N4 -62.26(18) . . . . ?
C6 N4 B1 N2 -123.19(16) . . . . ?
N3 N4 B1 N2 53.63(18) . . . . ?
N6 N5 C7 C8 -0.53(18) . . . . ?
Fe N5 C7 C8 -168.99(11) . . . . ?
N5 C7 C8 C9 0.4(2) . . . . ?
C7 C8 C9 N6 -0.1(2) . . . . ?
C8 C9 N6 N5 -0.26(19) . . . . ?
C8 C9 N6 B2 -173.09(15) . . . . ?
C7 N5 N6 C9 0.49(17) . . . . ?
Fe N5 N6 C9 169.75(11) . . . . ?
C7 N5 N6 B2 173.84(13) . . . . ?
Fe N5 N6 B2 -16.90(18) . . . . ?
N8 N7 C10 C11 0.8(2) . . . . ?
Fe N7 C10 C11 163.89(16) . . . . ?
N7 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 N8 0.4(3) . . . . ?
C11 C12 N8 N7 0.1(2) . . . . ?
C11 C12 N8 B2 176.11(19) . . . . ?
C10 N7 N8 C12 -0.6(2) . . . . ?
Fe N7 N8 C12 -164.56(13) . . . . ?
C10 N7 N8 B2 -176.83(15) . . . . ?
Fe N7 N8 B2 19.19(19) . . . . ?
C12 N8 B2 N6 124.17(18) . . . . ?
N7 N8 B2 N6 -60.29(18) . . . . ?
C9 N6 B2 N8 -129.61(16) . . . . ?
N5 N6 B2 N8 58.34(17) . . . . ?
N10 C13 C14 C15 -1.2(2) . . . . ?
N10 C13 C14 C18 178.89(13) . . . . ?
C15 C14 C18 O1 0.7(2) . . . . ?
C13 C14 C18 O1 -179.36(15) . . . . ?
C15 C14 C18 O2 -178.61(13) . . . . ?
C13 C14 C18 O2 1.3(2) . . . . ?
C13 C14 C15 C16 0.1(2) . . . . ?
C18 C14 C15 C16 179.98(13) . . . . ?
C14 C15 C16 C17 0.8(2) . . . . ?
C15 C16 C17 N10 -0.7(2) . . . . ?
C15 C16 C17 C24 178.78(13) . . . . ?
C28 N9 C24 C25 -1.7(2) . . . . ?
Fe N9 C24 C25 166.58(11) . . . . ?
C28 N9 C24 C17 178.39(12) . . . . ?
Fe N9 C24 C17 -13.35(15) . . . . ?
N10 C17 C24 N9 11.69(18) . . . . ?
C16 C17 C24 N9 -167.81(13) . . . . ?
N10 C17 C24 C25 -168.24(13) . . . . ?
C16 C17 C24 C25 12.3(2) . . . . ?
O1 C18 O2 C19 -3.5(2) . . . . ?
C14 C18 O2 C19 175.84(12) . . . . ?
C18 O2 C19 C20 -179.51(13) . . . . ?
O2 C19 C20 C21 60.73(19) . . . . ?
C19 C20 C21 C22 173.63(15) . . . . ?
C20 C21 C22 C23 -171.23(17) . . . . ?
N9 C24 C25 C26 1.1(2) . . . . ?
C17 C24 C25 C26 -178.99(13) . . . . ?
C24 C25 C26 C27 0.6(2) . . . . ?
C25 C26 C27 C28 -1.6(2) . . . . ?
C25 C26 C27 C29 178.48(14) . . . . ?
C26 C27 C29 O3 9.0(2) . . . . ?
C28 C27 C29 O3 -170.91(16) . . . . ?
C26 C27 C29 O4 -170.66(13) . . . . ?
C28 C27 C29 O4 9.5(2) . . . . ?
O3 C29 O4 C30 2.1(2) . . . . ?
C27 C29 O4 C30 -178.28(12) . . . . ?
C29 O4 C30 C31 160.03(13) . . . . ?
O4 C30 C31 C32 -74.05(18) . . . . ?
C30 C31 C32 C33 70.4(2) . . . . ?
C31 C32 C33 C34 -177.32(17) . . . . ?
C24 N9 C28 C27 0.6(2) . . . . ?
Fe N9 C28 C27 -167.02(11) . . . . ?
C26 C27 C28 N9 1.1(2) . . . . ?
C29 C27 C28 N9 -179.05(13) . . . . ?
C14 C13 N10 C17 1.3(2) . . . . ?
C14 C13 N10 Fe -173.72(10) . . . . ?
C16 C17 N10 C13 -0.4(2) . . . . ?
C24 C17 N10 C13 -179.89(12) . . . . ?
C16 C17 N10 Fe 175.01(10) . . . . ?
C24 C17 N10 Fe -4.49(15) . . . . ?

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.047

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_gar10
_database_code_depnum_ccdc_archive 'CCDC 2086383'
loop_
_audit_author_name
_audit_author_address
'shufang xue'
;Zhejiang Sci Tec University
China
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
_audit_creation_date             2021-05-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32.17 H40.34 B2 Fe N10 O4'
_chemical_formula_sum            'C32.17 H40.34 B2 Fe N10 O4'
_chemical_formula_weight         708.63
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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                   29.3326(3)
_cell_length_b                   14.4529(2)
_cell_length_c                   16.4410(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.9041(8)
_cell_angle_gamma                90
_cell_volume                     6886.02(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.8030
_cell_measurement_theta_min      4.2170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.944
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2971
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41427
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.832
_diffrn_reflns_theta_min         3.417
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6923
_reflns_number_total             7230
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+6.3025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0981
_refine_special_details          
;
 ? 
;
_olex2_refinement_description    
;
1. Others
 Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(1)
 Sof(H32D)=Sof(H32E)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(1)
2.a Secondary CH2 refined with riding coordinates:
 B1(H1A,H1B), B2(H2A,H2B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32D,H32E)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C19(H19), C20(H20),
  C22(H22)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Fe Fe 0.12038(2) 0.10937(2) 0.51683(2) 0.01552(8) Uani 1 1 d . . . . .
B1 B 0.20605(6) 0.00340(13) 0.43846(11) 0.0228(3) Uani 1 1 d . . . . .
H1A H 0.2349 -0.0127 0.4176 0.027 Uiso 1 1 calc R U . . .
H1B H 0.1861 -0.0521 0.4347 0.027 Uiso 1 1 calc R U . . .
N1 N 0.18109(4) 0.08341(10) 0.38740(8) 0.0214(3) Uani 1 1 d . . . . .
N2 N 0.14317(4) 0.12675(9) 0.40838(8) 0.0195(2) Uani 1 1 d . . . . .
C1 C 0.19016(6) 0.11725(12) 0.31543(10) 0.0271(3) Uani 1 1 d . . . . .
H1 H 0.2148 0.0982 0.2881 0.033 Uiso 1 1 calc R U . . .
C2 C 0.15791(6) 0.18412(13) 0.28771(10) 0.0282(3) Uani 1 1 d . . . . .
H2 H 0.1556 0.2195 0.2385 0.034 Uiso 1 1 calc R U . . .
C3 C 0.12947(6) 0.18809(12) 0.34800(9) 0.0236(3) Uani 1 1 d . . . . .
H3 H 0.1039 0.2286 0.3467 0.028 Uiso 1 1 calc R U . . .
N3 N 0.21693(4) 0.03734(10) 0.52912(8) 0.0222(3) Uani 1 1 d . . . . .
N4 N 0.18481(4) 0.08022(10) 0.56831(8) 0.0206(3) Uani 1 1 d . . . . .
C4 C 0.25752(6) 0.03520(14) 0.57961(11) 0.0307(4) Uani 1 1 d . . . . .
H4 H 0.2853 0.0089 0.5669 0.037 Uiso 1 1 calc R U . . .
C5 C 0.25250(6) 0.07723(16) 0.65287(11) 0.0353(4) Uani 1 1 d . . . . .
H5 H 0.2754 0.0855 0.7000 0.042 Uiso 1 1 calc R U . . .
C6 C 0.20662(6) 0.10489(12) 0.64271(10) 0.0275(4) Uani 1 1 d . . . . .
H6 H 0.1927 0.1369 0.6830 0.033 Uiso 1 1 calc R U . . .
B2 B 0.06976(6) 0.26136(12) 0.63079(11) 0.0228(3) Uani 1 1 d . . . . .
H2A H 0.0425 0.2561 0.5873 0.027 Uiso 1 1 calc R U . . .
H2B H 0.0625 0.3053 0.6731 0.027 Uiso 1 1 calc R U . . .
N5 N 0.08265(4) 0.16538(9) 0.66985(8) 0.0206(3) Uani 1 1 d . . . . .
N6 N 0.10169(4) 0.09667(9) 0.62920(8) 0.0185(2) Uani 1 1 d . . . . .
C7 C 0.08097(6) 0.13855(12) 0.74782(9) 0.0247(3) Uani 1 1 d . . . . .
H7 H 0.0691 0.1744 0.7882 0.030 Uiso 1 1 calc R U . . .
C8 C 0.09914(5) 0.05086(12) 0.75958(9) 0.0242(3) Uani 1 1 d . . . . .
H8 H 0.1023 0.0144 0.8082 0.029 Uiso 1 1 calc R U . . .
C9 C 0.11181(5) 0.02775(11) 0.68374(9) 0.0211(3) Uani 1 1 d . . . . .
H9 H 0.1257 -0.0291 0.6723 0.025 Uiso 1 1 calc R U . . .
N7 N 0.11221(5) 0.29539(9) 0.59356(8) 0.0229(3) Uani 1 1 d . . . . .
N8 N 0.13381(4) 0.24283(9) 0.54178(8) 0.0210(3) Uani 1 1 d . . . . .
C10 C 0.13473(7) 0.37595(13) 0.60830(12) 0.0327(4) Uani 1 1 d . . . . .
H10 H 0.1265 0.4242 0.6425 0.039 Uiso 1 1 calc R U . . .
C11 C 0.17160(7) 0.37738(14) 0.56588(12) 0.0368(4) Uani 1 1 d . . . . .
H11 H 0.1935 0.4256 0.5645 0.044 Uiso 1 1 calc R U . . .
C12 C 0.16985(6) 0.29256(12) 0.52534(10) 0.0279(3) Uani 1 1 d . . . . .
H12 H 0.1912 0.2728 0.4909 0.034 Uiso 1 1 calc R U . . .
N9 N 0.10192(4) -0.02101(9) 0.49664(7) 0.0174(2) Uani 1 1 d . . . . .
C13 C 0.12522(5) -0.09708(11) 0.52654(9) 0.0194(3) Uani 1 1 d . . . . .
H13 H 0.1554 -0.0897 0.5565 0.023 Uiso 1 1 calc R U . . .
C14 C 0.10710(5) -0.18580(11) 0.51548(9) 0.0210(3) Uani 1 1 d . . . . .
C23 C 0.13376(6) -0.26912(12) 0.54857(10) 0.0259(3) Uani 1 1 d . . . . .
O1 O 0.11897(5) -0.34660(9) 0.53972(10) 0.0427(3) Uani 1 1 d . . . . .
O2 O 0.17575(4) -0.24700(8) 0.58753(7) 0.0253(2) Uani 1 1 d . . . . .
C24 C 0.20551(6) -0.32530(13) 0.61554(11) 0.0313(4) Uani 1 1 d . . . . .
H24A H 0.2116 -0.3625 0.5678 0.038 Uiso 1 1 calc R U . . .
H24B H 0.1903 -0.3655 0.6521 0.038 Uiso 1 1 calc R U . . .
C25 C 0.24992(6) -0.28772(14) 0.66138(10) 0.0323(4) Uani 1 1 d . . . . .
H25A H 0.2697 -0.3403 0.6833 0.039 Uiso 1 1 calc R U . . .
H25B H 0.2429 -0.2513 0.7090 0.039 Uiso 1 1 calc R U . . .
C26 C 0.27684(7) -0.22698(15) 0.61028(12) 0.0376(4) Uani 1 1 d . . . . .
H26A H 0.2839 -0.2630 0.5625 0.045 Uiso 1 1 calc R U . . .
H26B H 0.2574 -0.1737 0.5888 0.045 Uiso 1 1 calc R U . . .
C27 C 0.32139(8) -0.1913(2) 0.65875(18) 0.0607(7) Uani 1 1 d . . . . .
H27A H 0.3145 -0.1528 0.7044 0.091 Uiso 1 1 calc R U . . .
H27B H 0.3378 -0.1543 0.6226 0.091 Uiso 1 1 calc R U . . .
H27C H 0.3407 -0.2436 0.6807 0.091 Uiso 1 1 calc R U . . .
C15 C 0.06293(5) -0.19763(11) 0.47125(9) 0.0217(3) Uani 1 1 d . . . . .
H15 H 0.0498 -0.2576 0.4629 0.026 Uiso 1 1 calc R U . . .
C16 C 0.03867(5) -0.12040(11) 0.43979(9) 0.0198(3) Uani 1 1 d . . . . .
H16 H 0.0086 -0.1265 0.4093 0.024 Uiso 1 1 calc R U . . .
C17 C 0.05893(5) -0.03337(10) 0.45339(8) 0.0173(3) Uani 1 1 d . . . . .
C18 C 0.03581(5) 0.05249(10) 0.42394(8) 0.0175(3) Uani 1 1 d . . . . .
C19 C -0.00463(5) 0.05521(11) 0.36737(9) 0.0209(3) Uani 1 1 d . . . . .
H19 H -0.0191 -0.0006 0.3465 0.025 Uiso 1 1 calc R U . . .
C20 C -0.02357(5) 0.13968(12) 0.34177(9) 0.0228(3) Uani 1 1 d . . . . .
H20 H -0.0510 0.1432 0.3028 0.027 Uiso 1 1 calc R U . . .
C21 C -0.00145(5) 0.21979(11) 0.37451(9) 0.0224(3) Uani 1 1 d . . . . .
C28 C -0.02117(6) 0.31198(13) 0.34891(11) 0.0311(4) Uani 1 1 d . . . . .
O3 O -0.05423(6) 0.32089(11) 0.29486(10) 0.0502(4) Uani 1 1 d . . . . .
O4 O 0.00140(5) 0.38048(9) 0.38994(9) 0.0401(3) Uani 1 1 d . . . . .
C29 C -0.01453(10) 0.47401(16) 0.3693(2) 0.0613(7) Uani 1 1 d . . . . .
H29A H -0.0435 0.4860 0.3912 0.074 Uiso 1 1 calc R U . . .
H29B H -0.0207 0.4817 0.3087 0.074 Uiso 1 1 calc R U . . .
C30 C 0.02277(10) 0.54215(17) 0.4068(2) 0.0630(7) Uani 1 1 d . . . . .
H30A H 0.0077 0.6022 0.4143 0.076 Uiso 1 1 calc R U . . .
H30B H 0.0360 0.5192 0.4622 0.076 Uiso 1 1 calc R U . . .
C31 C 0.06200(10) 0.5594(2) 0.35906(17) 0.0603(7) Uani 1 1 d . . . . .
H31A H 0.0797 0.6144 0.3818 0.072 Uiso 1 1 calc R U . . .
H31B H 0.0493 0.5724 0.3008 0.072 Uiso 1 1 calc R U . . .
C32 C 0.09516(11) 0.4735(2) 0.3636(2) 0.0680(7) Uani 1 1 d . . . . .
H32D H 0.1107 0.4704 0.4215 0.082 Uiso 0.172(9) 1 calc R U P A 1
H32E H 0.0748 0.4186 0.3550 0.082 Uiso 0.172(9) 1 calc R U P A 1
H32A H 0.0779 0.4195 0.3397 0.102 Uiso 0.828(9) 1 calc R U P A 2
H32B H 0.1078 0.4608 0.4213 0.102 Uiso 0.828(9) 1 calc R U P A 2
H32C H 0.1205 0.4868 0.3328 0.102 Uiso 0.828(9) 1 calc R U P A 2
C33 C 0.1283(5) 0.4597(11) 0.3173(10) 0.053(5) Uiso 0.172(9) 1 d . . P A 1
H33A H 0.1160 0.4222 0.2692 0.080 Uiso 0.172(9) 1 calc R U P A 1
H33B H 0.1543 0.4274 0.3498 0.080 Uiso 0.172(9) 1 calc R U P A 1
H33C H 0.1388 0.5195 0.2989 0.080 Uiso 0.172(9) 1 calc R U P A 1
C22 C 0.03904(5) 0.21222(11) 0.43053(9) 0.0202(3) Uani 1 1 d . . . . .
H22 H 0.0539 0.2673 0.4523 0.024 Uiso 1 1 calc R U . . .
N10 N 0.05808(4) 0.13028(9) 0.45525(7) 0.0177(2) 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
Fe N2 2.0146(13) . ?
Fe N4 1.9926(13) . ?
Fe N6 2.0152(13) . ?
Fe N8 1.9985(14) . ?
Fe N9 1.9746(13) . ?
Fe N10 1.9705(13) . ?
B1 H1A 0.9900 . ?
B1 H1B 0.9900 . ?
B1 N1 1.545(2) . ?
B1 N3 1.555(2) . ?
N1 N2 1.3664(18) . ?
N1 C1 1.345(2) . ?
N2 C3 1.345(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(2) . ?
C3 H3 0.9500 . ?
N3 N4 1.3693(18) . ?
N3 C4 1.342(2) . ?
N4 C6 1.338(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(2) . ?
C6 H6 0.9500 . ?
B2 H2A 0.9900 . ?
B2 H2B 0.9900 . ?
B2 N5 1.551(2) . ?
B2 N7 1.550(2) . ?
N5 N6 1.3640(18) . ?
N5 C7 1.347(2) . ?
N6 C9 1.342(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(2) . ?
C9 H9 0.9500 . ?
N7 N8 1.3676(18) . ?
N7 C10 1.342(2) . ?
N8 C12 1.340(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(3) . ?
C12 H12 0.9500 . ?
N9 C13 1.347(2) . ?
N9 C17 1.3600(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(2) . ?
C14 C23 1.492(2) . ?
C14 C15 1.395(2) . ?
C23 O1 1.202(2) . ?
C23 O2 1.336(2) . ?
O2 C24 1.4596(19) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.502(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.518(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.512(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.380(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(2) . ?
C17 C18 1.460(2) . ?
C18 C19 1.390(2) . ?
C18 N10 1.3608(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(2) . ?
C21 C28 1.487(2) . ?
C21 C22 1.390(2) . ?
C28 O3 1.217(2) . ?
C28 O4 1.317(2) . ?
O4 C29 1.453(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.529(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.510(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.572(4) . ?
C32 H32D 0.9900 . ?
C32 H32E 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C33 1.340(15) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C22 H22 0.9500 . ?
C22 N10 1.345(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
N2 Fe N6 175.90(5) . . ?
N4 Fe N2 88.82(5) . . ?
N4 Fe N6 88.05(5) . . ?
N4 Fe N8 88.46(5) . . ?
N8 Fe N2 88.82(5) . . ?
N8 Fe N6 88.44(5) . . ?
N9 Fe N2 95.17(5) . . ?
N9 Fe N4 94.99(5) . . ?
N9 Fe N6 87.75(5) . . ?
N9 Fe N8 174.77(5) . . ?
N10 Fe N2 86.25(5) . . ?
N10 Fe N4 173.63(5) . . ?
N10 Fe N6 97.06(5) . . ?
N10 Fe N8 95.46(5) . . ?
N10 Fe N9 81.46(5) . . ?
H1A B1 H1B 108.5 . . ?
N1 B1 H1A 110.3 . . ?
N1 B1 H1B 110.3 . . ?
N1 B1 N3 107.13(13) . . ?
N3 B1 H1A 110.3 . . ?
N3 B1 H1B 110.3 . . ?
N2 N1 B1 122.80(12) . . ?
C1 N1 B1 127.49(14) . . ?
C1 N1 N2 109.58(14) . . ?
N1 N2 Fe 124.12(10) . . ?
C3 N2 Fe 129.28(11) . . ?
C3 N2 N1 106.13(12) . . ?
N1 C1 H1 125.5 . . ?
N1 C1 C2 109.06(15) . . ?
C2 C1 H1 125.5 . . ?
C1 C2 H2 127.8 . . ?
C1 C2 C3 104.45(14) . . ?
C3 C2 H2 127.8 . . ?
N2 C3 C2 110.78(15) . . ?
N2 C3 H3 124.6 . . ?
C2 C3 H3 124.6 . . ?
N4 N3 B1 122.67(12) . . ?
C4 N3 B1 128.05(14) . . ?
C4 N3 N4 109.19(13) . . ?
N3 N4 Fe 124.92(10) . . ?
C6 N4 Fe 128.31(11) . . ?
C6 N4 N3 106.51(13) . . ?
N3 C4 H4 125.5 . . ?
N3 C4 C5 109.02(15) . . ?
C5 C4 H4 125.5 . . ?
C4 C5 H5 127.6 . . ?
C4 C5 C6 104.75(15) . . ?
C6 C5 H5 127.6 . . ?
N4 C6 C5 110.53(15) . . ?
N4 C6 H6 124.7 . . ?
C5 C6 H6 124.7 . . ?
H2A B2 H2B 108.6 . . ?
N5 B2 H2A 110.4 . . ?
N5 B2 H2B 110.4 . . ?
N7 B2 H2A 110.4 . . ?
N7 B2 H2B 110.4 . . ?
N7 B2 N5 106.74(13) . . ?
N6 N5 B2 122.72(12) . . ?
C7 N5 B2 127.51(13) . . ?
C7 N5 N6 109.56(13) . . ?
N5 N6 Fe 124.96(10) . . ?
C9 N6 Fe 128.07(11) . . ?
C9 N6 N5 106.14(12) . . ?
N5 C7 H7 125.4 . . ?
N5 C7 C8 109.15(14) . . ?
C8 C7 H7 125.4 . . ?
C7 C8 H8 127.9 . . ?
C7 C8 C9 104.22(14) . . ?
C9 C8 H8 127.9 . . ?
N6 C9 C8 110.93(14) . . ?
N6 C9 H9 124.5 . . ?
C8 C9 H9 124.5 . . ?
N8 N7 B2 123.19(13) . . ?
C10 N7 B2 127.37(14) . . ?
C10 N7 N8 109.38(14) . . ?
N7 N8 Fe 124.63(10) . . ?
C12 N8 Fe 127.80(12) . . ?
C12 N8 N7 106.47(13) . . ?
N7 C10 H10 125.5 . . ?
N7 C10 C11 108.98(16) . . ?
C11 C10 H10 125.5 . . ?
C10 C11 H11 127.6 . . ?
C10 C11 C12 104.83(16) . . ?
C12 C11 H11 127.6 . . ?
N8 C12 C11 110.33(16) . . ?
N8 C12 H12 124.8 . . ?
C11 C12 H12 124.8 . . ?
C13 N9 Fe 127.38(10) . . ?
C13 N9 C17 117.44(13) . . ?
C17 N9 Fe 114.91(10) . . ?
N9 C13 H13 118.5 . . ?
N9 C13 C14 122.91(14) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C23 121.92(14) . . ?
C13 C14 C15 119.16(14) . . ?
C15 C14 C23 118.91(14) . . ?
O1 C23 C14 123.30(16) . . ?
O1 C23 O2 124.73(16) . . ?
O2 C23 C14 111.96(14) . . ?
C23 O2 C24 115.33(13) . . ?
O2 C24 H24A 110.1 . . ?
O2 C24 H24B 110.1 . . ?
O2 C24 C25 107.94(15) . . ?
H24A C24 H24B 108.4 . . ?
C25 C24 H24A 110.1 . . ?
C25 C24 H24B 110.1 . . ?
C24 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
C24 C25 C26 114.60(15) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 112.75(18) . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
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 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.66(14) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.15(14) . . ?
C17 C16 H16 120.4 . . ?
N9 C17 C16 122.67(13) . . ?
N9 C17 C18 114.03(13) . . ?
C16 C17 C18 123.29(13) . . ?
C19 C18 C17 123.39(14) . . ?
N10 C18 C17 113.92(12) . . ?
N10 C18 C19 122.66(14) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.39(15) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.40(14) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 C28 119.83(14) . . ?
C22 C21 C20 119.30(14) . . ?
C22 C21 C28 120.87(15) . . ?
O3 C28 C21 122.19(17) . . ?
O3 C28 O4 125.11(17) . . ?
O4 C28 C21 112.70(15) . . ?
C28 O4 C29 117.48(17) . . ?
O4 C29 H29A 109.9 . . ?
O4 C29 H29B 109.9 . . ?
O4 C29 C30 108.7(2) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
C29 C30 H30A 108.1 . . ?
C29 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
C31 C30 C29 116.9(3) . . ?
C31 C30 H30A 108.1 . . ?
C31 C30 H30B 108.1 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C30 C31 C32 111.1(2) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32D 105.8 . . ?
C31 C32 H32E 105.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32D C32 H32E 106.2 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 C31 126.1(7) . . ?
C33 C32 H32D 105.8 . . ?
C33 C32 H32E 105.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 C22 H22 118.6 . . ?
N10 C22 C21 122.81(14) . . ?
N10 C22 H22 118.6 . . ?
C18 N10 Fe 114.86(10) . . ?
C22 N10 Fe 126.80(10) . . ?
C22 N10 C18 117.42(12) . . ?

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
Fe N2 C3 C2 172.85(11) . . . . ?
Fe N4 C6 C5 -175.12(13) . . . . ?
Fe N6 C9 C8 170.30(11) . . . . ?
Fe N8 C12 C11 -168.65(13) . . . . ?
Fe N9 C13 C14 173.24(11) . . . . ?
Fe N9 C17 C16 -174.17(11) . . . . ?
Fe N9 C17 C18 4.82(15) . . . . ?
B1 N1 N2 Fe 10.75(19) . . . . ?
B1 N1 N2 C3 -176.51(14) . . . . ?
B1 N1 C1 C2 175.89(15) . . . . ?
B1 N3 N4 Fe -1.7(2) . . . . ?
B1 N3 N4 C6 -176.16(15) . . . . ?
B1 N3 C4 C5 176.42(17) . . . . ?
N1 B1 N3 N4 47.36(19) . . . . ?
N1 B1 N3 C4 -128.86(17) . . . . ?
N1 N2 C3 C2 0.61(18) . . . . ?
N1 C1 C2 C3 0.40(19) . . . . ?
N2 N1 C1 C2 -0.04(19) . . . . ?
C1 N1 N2 Fe -173.09(11) . . . . ?
C1 N1 N2 C3 -0.35(17) . . . . ?
C1 C2 C3 N2 -0.63(19) . . . . ?
N3 B1 N1 N2 -52.24(18) . . . . ?
N3 B1 N1 C1 132.32(16) . . . . ?
N3 N4 C6 C5 -0.9(2) . . . . ?
N3 C4 C5 C6 -0.3(2) . . . . ?
N4 N3 C4 C5 -0.2(2) . . . . ?
C4 N3 N4 Fe 175.15(12) . . . . ?
C4 N3 N4 C6 0.69(19) . . . . ?
C4 C5 C6 N4 0.8(2) . . . . ?
B2 N5 N6 Fe 4.47(19) . . . . ?
B2 N5 N6 C9 174.72(13) . . . . ?
B2 N5 C7 C8 -174.67(14) . . . . ?
B2 N7 N8 Fe -8.44(19) . . . . ?
B2 N7 N8 C12 -177.25(14) . . . . ?
B2 N7 C10 C11 177.36(16) . . . . ?
N5 B2 N7 N8 51.08(18) . . . . ?
N5 B2 N7 C10 -125.77(17) . . . . ?
N5 N6 C9 C8 0.45(17) . . . . ?
N5 C7 C8 C9 0.21(18) . . . . ?
N6 N5 C7 C8 0.06(18) . . . . ?
C7 N5 N6 Fe -170.56(10) . . . . ?
C7 N5 N6 C9 -0.31(17) . . . . ?
C7 C8 C9 N6 -0.41(18) . . . . ?
N7 B2 N5 N6 -48.57(18) . . . . ?
N7 B2 N5 C7 125.53(16) . . . . ?
N7 N8 C12 C11 -0.31(19) . . . . ?
N7 C10 C11 C12 -0.3(2) . . . . ?
N8 N7 C10 C11 0.2(2) . . . . ?
C10 N7 N8 Fe 168.91(12) . . . . ?
C10 N7 N8 C12 0.10(18) . . . . ?
C10 C11 C12 N8 0.4(2) . . . . ?
N9 C13 C14 C23 179.44(13) . . . . ?
N9 C13 C14 C15 0.3(2) . . . . ?
N9 C17 C18 C19 168.81(13) . . . . ?
N9 C17 C18 N10 -9.54(17) . . . . ?
C13 N9 C17 C16 0.3(2) . . . . ?
C13 N9 C17 C18 179.33(12) . . . . ?
C13 C14 C23 O1 -179.81(17) . . . . ?
C13 C14 C23 O2 -0.8(2) . . . . ?
C13 C14 C15 C16 0.1(2) . . . . ?
C14 C23 O2 C24 -174.93(13) . . . . ?
C14 C15 C16 C17 -0.2(2) . . . . ?
C23 C14 C15 C16 -179.10(14) . . . . ?
C23 O2 C24 C25 -177.10(13) . . . . ?
O1 C23 O2 C24 4.1(2) . . . . ?
O2 C24 C25 C26 -61.39(19) . . . . ?
C24 C25 C26 C27 -179.63(19) . . . . ?
C15 C14 C23 O1 -0.7(2) . . . . ?
C15 C14 C23 O2 178.38(13) . . . . ?
C15 C16 C17 N9 0.0(2) . . . . ?
C15 C16 C17 C18 -178.88(13) . . . . ?
C16 C17 C18 C19 -12.2(2) . . . . ?
C16 C17 C18 N10 169.44(13) . . . . ?
C17 N9 C13 C14 -0.5(2) . . . . ?
C17 C18 C19 C20 -178.70(13) . . . . ?
C17 C18 N10 Fe 9.78(15) . . . . ?
C17 C18 N10 C22 179.54(12) . . . . ?
C18 C19 C20 C21 -0.6(2) . . . . ?
C19 C18 N10 Fe -168.58(11) . . . . ?
C19 C18 N10 C22 1.2(2) . . . . ?
C19 C20 C21 C28 -179.40(15) . . . . ?
C19 C20 C21 C22 0.9(2) . . . . ?
C20 C21 C28 O3 -6.1(3) . . . . ?
C20 C21 C28 O4 174.82(16) . . . . ?
C20 C21 C22 N10 -0.2(2) . . . . ?
C21 C28 O4 C29 179.24(19) . . . . ?
C21 C22 N10 Fe 167.57(11) . . . . ?
C21 C22 N10 C18 -0.8(2) . . . . ?
C28 C21 C22 N10 -179.90(14) . . . . ?
C28 O4 C29 C30 -165.7(2) . . . . ?
O3 C28 O4 C29 0.2(3) . . . . ?
O4 C29 C30 C31 82.3(3) . . . . ?
C29 C30 C31 C32 -72.3(3) . . . . ?
C30 C31 C32 C33 167.7(9) . . . . ?
C22 C21 C28 O3 173.52(18) . . . . ?
C22 C21 C28 O4 -5.5(2) . . . . ?
N10 C18 C19 C20 -0.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
