# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_S1_100K
_database_code_depnum_ccdc_archive 'CCDC 2299877'
loop_
_audit_author_name
_audit_author_address
'Xin-Hua Zhao'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-10-08 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H38 B2 Fe N6, C H4 O'
_chemical_formula_sum            'C32 H42 B2 Fe N6 O'
_chemical_formula_weight         604.18
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4663(10)
_cell_length_b                   17.1316(15)
_cell_length_c                   10.2029(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.115(4)
_cell_angle_gamma                90
_cell_volume                     1597.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5625
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.277
_cell_measurement_theta_min      2.361
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1561 before and 0.1037 after correction.
The Ratio of minimum to maximum transmission is 0.2704.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23013
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         2.526
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.05759999999999999
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                5781
_reflns_number_total             6513
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 2408 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.048(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6513
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.060
_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)+(0.0085P)²+1.1940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0987
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 B1-H1B = B2-H2C = B2-H2A
 1.19 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Fe1) = Uanis(N5) = Uanis(Fe1) = Uanis(N6)
4.a Ternary CH refined with riding coordinates:
 C7(H7)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C16(H16A,H16B), C23(H23A,H23B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C32(H32A,H32B,H32C)
4.e Idealised tetrahedral OH refined as rotating group:
 O1(H1D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.49059(7) 0.56483(4) 0.26201(6) 0.02894(16) Uani 1 1 d . . . . .
N1 N 0.6210(4) 0.5276(2) 0.4500(4) 0.0280(8) Uani 1 1 d . . . . .
N2 N 0.3348(4) 0.5722(2) 0.3861(3) 0.0278(8) Uani 1 1 d . . . . .
N3 N 0.3800(4) 0.4549(2) 0.1997(3) 0.0244(8) Uani 1 1 d . . . . .
N4 N 0.3456(4) 0.5951(2) 0.0758(4) 0.0282(9) Uani 1 1 d . . . . .
N5 N 0.5513(4) 0.6770(2) 0.3004(4) 0.02894(16) Uani 1 1 d . . . . .
N6 N 0.6477(5) 0.5351(2) 0.1700(4) 0.02894(16) Uani 1 1 d . . . . .
C1 C 0.7468(5) 0.4885(2) 0.4743(5) 0.0319(11) Uani 1 1 d . . . . .
H1 H 0.7880 0.4783 0.4004 0.038 Uiso 1 1 calc R U . . .
C2 C 0.8206(6) 0.4620(3) 0.6023(5) 0.0351(11) Uani 1 1 d . . . . .
H2 H 0.9111 0.4351 0.6161 0.042 Uiso 1 1 calc R U . . .
C3 C 0.7601(6) 0.4754(3) 0.7080(5) 0.0399(12) Uani 1 1 d . . . . .
H3 H 0.8078 0.4575 0.7966 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6278(6) 0.5157(3) 0.6847(4) 0.0353(11) Uani 1 1 d . . . . .
H4 H 0.5833 0.5247 0.7567 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5622(5) 0.5422(2) 0.5547(4) 0.0280(10) Uani 1 1 d . . . . .
C6 C 0.4271(5) 0.5912(2) 0.5235(4) 0.0295(10) Uani 1 1 d . . . . .
H6A H 0.3715 0.5814 0.5917 0.035 Uiso 1 1 calc R U . . .
H6B H 0.4543 0.6472 0.5278 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2704(5) 0.4922(2) 0.3862(5) 0.0280(10) Uani 1 1 d . . . . .
H7 H 0.3474 0.4591 0.4470 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2443(5) 0.4586(2) 0.2446(4) 0.0268(9) Uani 1 1 d . . . . .
H8A H 0.2031 0.4054 0.2432 0.032 Uiso 1 1 calc R U . . .
H8B H 0.1717 0.4913 0.1803 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1344(6) 0.4855(3) 0.4382(5) 0.0350(11) Uani 1 1 d . . . . .
H9A H 0.1504 0.5131 0.5250 0.053 Uiso 1 1 calc R U . . .
H9B H 0.1141 0.4304 0.4512 0.053 Uiso 1 1 calc R U . . .
H9C H 0.0509 0.5088 0.3721 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3460(5) 0.4543(3) 0.0493(4) 0.0277(10) Uani 1 1 d . . . . .
H10A H 0.2691 0.4150 0.0125 0.033 Uiso 1 1 calc R U . . .
H10B H 0.4345 0.4397 0.0204 0.033 Uiso 1 1 calc R U . . .
C11 C 0.2937(5) 0.5342(3) -0.0061(4) 0.0291(10) Uani 1 1 d . . . . .
C12 C 0.2017(6) 0.5428(3) -0.1346(5) 0.0372(12) Uani 1 1 d . . . . .
H12 H 0.1664 0.4986 -0.1895 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1616(6) 0.6183(3) -0.1819(5) 0.0429(13) Uani 1 1 d . . . . .
H13 H 0.0994 0.6263 -0.2703 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2135(6) 0.6810(3) -0.0986(5) 0.0386(12) Uani 1 1 d . . . . .
H14 H 0.1871 0.7328 -0.1283 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3041(6) 0.6670(3) 0.0282(5) 0.0331(11) Uani 1 1 d . . . . .
H15 H 0.3393 0.7105 0.0853 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2248(6) 0.6363(3) 0.3301(5) 0.0301(11) Uani 1 1 d . . . . .
H16A H 0.2754 0.6763 0.2891 0.036 Uiso 1 1 calc R U . . .
H16B H 0.1474 0.6134 0.2555 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1496(5) 0.6781(3) 0.4243(5) 0.0279(10) Uani 1 1 d . . . . .
C18 C 0.0036(5) 0.6645(3) 0.4188(5) 0.0297(10) Uani 1 1 d . . . . .
H18 H -0.0483 0.6252 0.3598 0.036 Uiso 1 1 calc R U . . .
C19 C -0.0679(5) 0.7068(3) 0.4975(4) 0.0305(10) Uani 1 1 d . . . . .
H19 H -0.1675 0.6960 0.4926 0.037 Uiso 1 1 calc R U . . .
C20 C 0.0053(5) 0.7651(3) 0.5836(4) 0.0307(10) Uani 1 1 d . . . . .
H20 H -0.0428 0.7934 0.6395 0.037 Uiso 1 1 calc R U . . .
C21 C 0.1502(5) 0.7813(3) 0.5868(5) 0.0314(10) Uani 1 1 d . . . . .
H21 H 0.2013 0.8215 0.6443 0.038 Uiso 1 1 calc R U . . .
C22 C 0.2203(5) 0.7391(3) 0.5063(5) 0.0300(10) Uani 1 1 d . . . . .
H22 H 0.3181 0.7518 0.5069 0.036 Uiso 1 1 calc R U . . .
C23 C 0.4714(5) 0.3840(2) 0.2548(4) 0.0268(10) Uani 1 1 d . . . . .
H23A H 0.4916 0.3842 0.3550 0.032 Uiso 1 1 calc R U . . .
H23B H 0.5664 0.3883 0.2319 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4022(5) 0.3065(2) 0.2023(4) 0.0246(9) Uani 1 1 d . . . . .
C25 C 0.4203(6) 0.2753(3) 0.0818(5) 0.0323(11) Uani 1 1 d . . . . .
H25 H 0.4800 0.3017 0.0342 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3517(6) 0.2061(3) 0.0307(5) 0.0381(12) Uani 1 1 d . . . . .
H26 H 0.3644 0.1853 -0.0518 0.046 Uiso 1 1 calc R U . . .
C27 C 0.2652(6) 0.1675(3) 0.0993(5) 0.0367(11) Uani 1 1 d . . . . .
H27 H 0.2159 0.1209 0.0627 0.044 Uiso 1 1 calc R U . . .
C28 C 0.2501(6) 0.1964(3) 0.2207(5) 0.0346(11) Uani 1 1 d . . . . .
H28 H 0.1927 0.1689 0.2692 0.042 Uiso 1 1 calc R U . . .
C29 C 0.3189(5) 0.2659(3) 0.2726(4) 0.0290(10) Uani 1 1 d . . . . .
H29 H 0.3085 0.2855 0.3567 0.035 Uiso 1 1 calc R U . . .
C30 C 0.5710(6) 0.7421(3) 0.3150(5) 0.0409(13) Uani 1 1 d . . . . .
C31 C 0.7275(6) 0.4980(3) 0.1311(4) 0.0397(13) Uani 1 1 d . . . . .
B1 B 0.5937(10) 0.8338(4) 0.3360(8) 0.0556(19) Uani 1 1 d D . . . .
B2 B 0.8356(8) 0.4397(6) 0.0820(7) 0.059(2) Uani 1 1 d D . . . .
O1 O 1.0951(7) 0.3591(3) 0.7899(6) 0.0868(17) Uani 1 1 d . . . . .
H1D H 1.1495 0.3323 0.7542 0.130 Uiso 1 1 calc R U . . .
C32 C 1.0160(10) 0.3083(4) 0.8579(9) 0.090(3) Uani 1 1 d . . . . .
H32A H 0.9219 0.2943 0.7955 0.136 Uiso 1 1 calc R U . . .
H32B H 0.9989 0.3351 0.9373 0.136 Uiso 1 1 calc R U . . .
H32C H 1.0733 0.2608 0.8873 0.136 Uiso 1 1 calc R U . . .
H1A H 0.719(7) 0.847(3) 0.394(6) 0.063(18) Uiso 1 1 d . . . . .
H2A H 0.914(7) 0.481(4) 0.043(7) 0.10(3) Uiso 1 1 d D . . . .
H2B H 0.885(8) 0.402(4) 0.172(7) 0.08(2) Uiso 1 1 d . . . . .
H2C H 0.757(7) 0.407(4) -0.008(5) 0.08(2) Uiso 1 1 d D . . . .
H1B H 0.563(9) 0.861(4) 0.227(4) 0.10(3) Uiso 1 1 d D . . . .
H1C H 0.522(10) 0.860(5) 0.399(9) 0.12(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.092(4) . ?
Fe1 N2 2.183(3) . ?
Fe1 N3 2.167(4) . ?
Fe1 N4 2.098(4) . ?
Fe1 N5 2.015(4) . ?
Fe1 N6 2.020(4) . ?
N1 C1 1.333(6) . ?
N1 C5 1.350(6) . ?
N2 C6 1.482(5) . ?
N2 C7 1.500(6) . ?
N2 C16 1.519(6) . ?
N3 C8 1.473(6) . ?
N3 C10 1.484(5) . ?
N3 C23 1.513(5) . ?
N4 C11 1.347(5) . ?
N4 C15 1.346(6) . ?
N5 C30 1.133(7) . ?
N6 C31 1.136(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.366(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(6) . ?
C5 C6 1.493(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C8 1.515(6) . ?
C7 C9 1.520(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.514(6) . ?
C11 C12 1.380(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(7) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.517(6) . ?
C17 C18 1.388(7) . ?
C17 C22 1.394(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(6) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.515(6) . ?
C24 C25 1.391(6) . ?
C24 C29 1.384(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(6) . ?
C29 H29 0.9500 . ?
C30 B1 1.593(9) . ?
C31 B2 1.600(10) . ?
B1 H1A 1.20(6) . ?
B1 H1B 1.17(3) . ?
B1 H1C 1.15(9) . ?
B2 H2A 1.17(3) . ?
B2 H2B 1.12(7) . ?
B2 H2C 1.16(3) . ?
O1 H1D 0.8400 . ?
O1 C32 1.439(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 79.16(14) . . ?
N1 Fe1 N3 97.37(14) . . ?
N1 Fe1 N4 174.86(16) . . ?
N3 Fe1 N2 82.69(14) . . ?
N4 Fe1 N2 97.45(14) . . ?
N4 Fe1 N3 78.28(13) . . ?
N5 Fe1 N1 92.45(14) . . ?
N5 Fe1 N2 91.94(16) . . ?
N5 Fe1 N3 167.69(14) . . ?
N5 Fe1 N4 91.53(14) . . ?
N5 Fe1 N6 97.09(16) . . ?
N6 Fe1 N1 91.10(15) . . ?
N6 Fe1 N2 167.02(14) . . ?
N6 Fe1 N3 90.15(14) . . ?
N6 Fe1 N4 91.63(14) . . ?
C1 N1 Fe1 127.5(3) . . ?
C1 N1 C5 118.7(4) . . ?
C5 N1 Fe1 113.7(3) . . ?
C6 N2 Fe1 103.9(3) . . ?
C6 N2 C7 109.9(3) . . ?
C6 N2 C16 111.9(3) . . ?
C7 N2 Fe1 106.5(3) . . ?
C7 N2 C16 114.9(3) . . ?
C16 N2 Fe1 108.9(3) . . ?
C8 N3 Fe1 105.4(3) . . ?
C8 N3 C10 110.5(3) . . ?
C8 N3 C23 112.3(3) . . ?
C10 N3 Fe1 105.6(3) . . ?
C10 N3 C23 109.1(3) . . ?
C23 N3 Fe1 113.8(3) . . ?
C11 N4 Fe1 114.7(3) . . ?
C15 N4 Fe1 127.8(3) . . ?
C15 N4 C11 117.5(4) . . ?
C30 N5 Fe1 172.9(4) . . ?
C31 N6 Fe1 160.3(4) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(5) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.4(4) . . ?
N1 C5 C6 116.3(4) . . ?
C4 C5 C6 122.2(4) . . ?
N2 C6 C5 109.8(3) . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7 106.7 . . ?
N2 C7 C8 108.2(3) . . ?
N2 C7 C9 116.8(4) . . ?
C8 C7 H7 106.7 . . ?
C8 C7 C9 111.2(4) . . ?
C9 C7 H7 106.7 . . ?
N3 C8 C7 112.0(4) . . ?
N3 C8 H8A 109.2 . . ?
N3 C8 H8B 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.7 . . ?
N3 C10 H10B 109.7 . . ?
N3 C10 C11 109.9(4) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
N4 C11 C10 116.0(4) . . ?
N4 C11 C12 122.9(4) . . ?
C12 C11 C10 121.1(4) . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.4(4) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(5) . . ?
C15 C14 H14 120.7 . . ?
N4 C15 C14 123.4(5) . . ?
N4 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N2 C16 H16A 107.4 . . ?
N2 C16 H16B 107.4 . . ?
H16A C16 H16B 107.0 . . ?
C17 C16 N2 119.5(4) . . ?
C17 C16 H16A 107.4 . . ?
C17 C16 H16B 107.4 . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 C22 117.9(4) . . ?
C22 C17 C16 120.2(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(4) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.4 . . ?
C21 C22 C17 121.2(4) . . ?
C21 C22 H22 119.4 . . ?
N3 C23 H23A 108.6 . . ?
N3 C23 H23B 108.6 . . ?
N3 C23 C24 114.9(4) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C25 C24 C23 120.5(4) . . ?
C29 C24 C23 120.6(4) . . ?
C29 C24 C25 118.9(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1(4) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 120.3(4) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
N5 C30 B1 178.3(6) . . ?
N6 C31 B2 175.4(5) . . ?
C30 B1 H1A 109(3) . . ?
C30 B1 H1B 106(4) . . ?
C30 B1 H1C 113(5) . . ?
H1A B1 H1B 111(5) . . ?
H1A B1 H1C 108(5) . . ?
H1B B1 H1C 110(6) . . ?
C31 B2 H2A 104(4) . . ?
C31 B2 H2B 106(4) . . ?
C31 B2 H2C 103(4) . . ?
H2A B2 H2B 118(5) . . ?
H2A B2 H2C 111(5) . . ?
H2B B2 H2C 114(5) . . ?
C32 O1 H1D 109.5 . . ?
O1 C32 H32A 109.5 . . ?
O1 C32 H32B 109.5 . . ?
O1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -175.7(3) . . . . ?
Fe1 N1 C5 C4 174.5(3) . . . . ?
Fe1 N1 C5 C6 -8.1(5) . . . . ?
Fe1 N2 C6 C5 -43.7(4) . . . . ?
Fe1 N2 C7 C8 -40.1(4) . . . . ?
Fe1 N2 C7 C9 -166.5(3) . . . . ?
Fe1 N2 C16 C17 -153.1(4) . . . . ?
Fe1 N3 C8 C7 -42.9(4) . . . . ?
Fe1 N3 C10 C11 -41.2(4) . . . . ?
Fe1 N3 C23 C24 -174.5(3) . . . . ?
Fe1 N4 C11 C10 0.8(5) . . . . ?
Fe1 N4 C11 C12 -177.4(4) . . . . ?
Fe1 N4 C15 C14 176.7(4) . . . . ?
N1 C1 C2 C3 1.2(7) . . . . ?
N1 C5 C6 N2 36.8(5) . . . . ?
N2 C7 C8 N3 58.1(4) . . . . ?
N2 C16 C17 C18 -106.8(5) . . . . ?
N2 C16 C17 C22 81.9(6) . . . . ?
N3 C10 C11 N4 28.5(6) . . . . ?
N3 C10 C11 C12 -153.2(5) . . . . ?
N3 C23 C24 C25 86.8(5) . . . . ?
N3 C23 C24 C29 -92.5(5) . . . . ?
N4 C11 C12 C13 0.5(8) . . . . ?
C1 N1 C5 C4 -1.8(6) . . . . ?
C1 N1 C5 C6 175.6(4) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C3 C4 C5 N1 2.3(7) . . . . ?
C3 C4 C5 C6 -174.9(5) . . . . ?
C4 C5 C6 N2 -145.9(4) . . . . ?
C5 N1 C1 C2 0.0(7) . . . . ?
C6 N2 C7 C8 -152.1(4) . . . . ?
C6 N2 C7 C9 81.6(5) . . . . ?
C6 N2 C16 C17 -38.8(6) . . . . ?
C7 N2 C6 C5 69.9(5) . . . . ?
C7 N2 C16 C17 87.5(5) . . . . ?
C8 N3 C10 C11 72.3(5) . . . . ?
C8 N3 C23 C24 65.8(5) . . . . ?
C9 C7 C8 N3 -172.4(3) . . . . ?
C10 N3 C8 C7 -156.4(3) . . . . ?
C10 N3 C23 C24 -57.0(5) . . . . ?
C10 C11 C12 C13 -177.6(5) . . . . ?
C11 N4 C15 C14 -0.5(7) . . . . ?
C11 C12 C13 C14 -0.8(8) . . . . ?
C12 C13 C14 C15 0.5(8) . . . . ?
C13 C14 C15 N4 0.2(8) . . . . ?
C15 N4 C11 C10 178.4(4) . . . . ?
C15 N4 C11 C12 0.2(7) . . . . ?
C16 N2 C6 C5 -161.1(4) . . . . ?
C16 N2 C7 C8 80.6(4) . . . . ?
C16 N2 C7 C9 -45.7(5) . . . . ?
C16 C17 C18 C19 -175.1(4) . . . . ?
C16 C17 C22 C21 175.9(4) . . . . ?
C17 C18 C19 C20 0.7(7) . . . . ?
C18 C17 C22 C21 4.3(7) . . . . ?
C18 C19 C20 C21 1.6(7) . . . . ?
C19 C20 C21 C22 -0.8(7) . . . . ?
C20 C21 C22 C17 -2.1(7) . . . . ?
C22 C17 C18 C19 -3.5(7) . . . . ?
C23 N3 C8 C7 81.6(4) . . . . ?
C23 N3 C10 C11 -163.9(4) . . . . ?
C23 C24 C25 C26 -177.2(4) . . . . ?
C23 C24 C29 C28 177.1(4) . . . . ?
C24 C25 C26 C27 -0.1(7) . . . . ?
C25 C24 C29 C28 -2.3(7) . . . . ?
C25 C26 C27 C28 -1.9(8) . . . . ?
C26 C27 C28 C29 1.8(8) . . . . ?
C27 C28 C29 C24 0.3(7) . . . . ?
C29 C24 C25 C26 2.2(7) . . . . ?

# start Validation Reply Form
_vrf_PLAT987_S1_100K             
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement 
RESPONSE: This alert may be caused by the low quality of data.
The absolute structure of molecule is further supported by the 
Circular dichroism (CD) measurement.
;
_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_R1_200K
_database_code_depnum_ccdc_archive 'CCDC 2299880'
loop_
_audit_author_name
_audit_author_address
'Xin-Hua Zhao'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-10-08 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H38 B2 Fe N6, C H4 O'
_chemical_formula_sum            'C32 H42 B2 Fe N6 O'
_chemical_formula_weight         604.18
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.5467(11)
_cell_length_b                   17.2918(17)
_cell_length_c                   10.2875(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.979(4)
_cell_angle_gamma                90
_cell_volume                     1640.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    200.01
_cell_measurement_theta_max      24.726
_cell_measurement_theta_min      2.364
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.0907
_exptl_absorpt_correction_T_min  0.0338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1674 before and 0.1105 after correction.
The Ratio of minimum to maximum transmission is 0.3727.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_av_unetI/netI     0.1062
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18587
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.837
_diffrn_reflns_theta_max         24.837
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_temperature      200.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.05759999999999999
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                4612
_reflns_number_total             5588
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.950
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 
;
 Flack x determined using 1701 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.155(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5588
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      1.058
_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)+(0.1397P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2150
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 B1-H1A = B1-H1C = B1-H1B
 1.19 with sigma of 0.02
 B2-H2B = B2-H2C
 1.15 with sigma of 0.02
 B2-H2A
 1.19 with sigma of 0.02
 H1D-H2_$1
 2.1 with sigma of 0.02
 H1A-H1B = H1B-H1C = H1C-H1A
 1.9 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(Fe1) = Uanis(N5) = Uanis(Fe1) = Uanis(N6)
4.a Ternary CH refined with riding coordinates:
 C7(H7)
4.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C6(H6A,H6B), C8(H8A,H8B), C23(H23A,H23B), C16(H16A,H16B)
4.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C18(H18), C20(H20), C15(H15), C3(H3), C22(H22), C12(H12), C2(H2),
 C29(H29), C13(H13), C25(H25), C19(H19), C28(H28), C4(H4), C14(H14), C1(H1),
 C26(H26), C27(H27)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C32(H32A,H32B,H32C)
4.e Idealised tetrahedral OH refined as rotating group:
 O1(H1D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.50057(10) 0.43402(8) 0.74076(11) 0.0339(4) Uani 1 1 d . . . . .
N1 N 0.3727(7) 0.4719(4) 0.5457(7) 0.0366(15) Uani 1 1 d . . . . .
N4 N 0.6562(7) 0.4063(4) 0.9318(7) 0.0374(16) Uani 1 1 d . . . . .
N2 N 0.6625(7) 0.4297(4) 0.6109(7) 0.0389(14) Uani 1 1 d . . . . .
N5 N 0.4446(7) 0.3167(4) 0.7022(7) 0.0339(4) Uani 1 1 d . . . . .
N3 N 0.6163(6) 0.5459(3) 0.8019(7) 0.0317(14) Uani 1 1 d . . . . .
N6 N 0.3353(7) 0.4667(3) 0.8328(7) 0.0339(4) Uani 1 1 d . . . . .
C10 C 0.6541(9) 0.5461(5) 0.9522(9) 0.0399(19) Uani 1 1 d . . . . .
H10A H 0.5675 0.5607 0.9828 0.048 Uiso 1 1 calc R U . . .
H10B H 0.7303 0.5852 0.9867 0.048 Uiso 1 1 calc R U . . .
C5 C 0.4319(9) 0.4593(4) 0.4419(9) 0.0404(19) Uani 1 1 d . . . . .
C21 C 0.8492(10) 0.2223(5) 0.4155(10) 0.048(2) Uani 1 1 d . . . . .
H21 H 0.7992 0.1827 0.3578 0.058 Uiso 1 1 calc R U . . .
C24 C 0.5971(9) 0.6929(4) 0.7969(9) 0.0366(18) Uani 1 1 d . . . . .
C18 C 0.9909(9) 0.3389(5) 0.5822(9) 0.0422(19) Uani 1 1 d . . . . .
H18 H 1.0409 0.3786 0.6398 0.051 Uiso 1 1 calc R U . . .
C20 C 0.9919(9) 0.2383(5) 0.4221(9) 0.0425(19) Uani 1 1 d . . . . .
H20 H 1.0410 0.2097 0.3683 0.051 Uiso 1 1 calc R U . . .
C15 C 0.7005(10) 0.3353(5) 0.9837(10) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.6640 0.2912 0.9307 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5701(9) 0.4107(4) 0.4762(9) 0.0426(19) Uani 1 1 d . . . . .
H6A H 0.5441 0.3552 0.4731 0.051 Uiso 1 1 calc R U . . .
H6B H 0.6250 0.4200 0.4082 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8454(9) 0.3244(5) 0.5740(9) 0.0386(19) Uani 1 1 d . . . . .
C3 C 0.2409(11) 0.5261(6) 0.2900(11) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.1957 0.5448 0.2023 0.069 Uiso 1 1 calc R U . . .
C22 C 0.7790(9) 0.2648(5) 0.4945(10) 0.043(2) Uani 1 1 d . . . . .
H22 H 0.6819 0.2520 0.4932 0.051 Uiso 1 1 calc R U . . .
C12 C 0.8000(12) 0.4607(6) 1.1347(11) 0.062(3) Uani 1 1 d . . . . .
H12 H 0.8340 0.5052 1.1875 0.075 Uiso 1 1 calc R U . . .
C8 C 0.7532(8) 0.5407(4) 0.7560(9) 0.0359(18) Uani 1 1 d . . . . .
H8A H 0.8234 0.5066 0.8178 0.043 Uiso 1 1 calc R U . . .
H8B H 0.7972 0.5927 0.7589 0.043 Uiso 1 1 calc R U . . .
C30 C 0.4286(9) 0.2524(5) 0.6893(10) 0.045(2) Uani 1 1 d . . . . .
C2 C 0.1781(10) 0.5371(5) 0.3946(11) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.0878 0.5632 0.3797 0.062 Uiso 1 1 calc R U . . .
C29 C 0.6772(10) 0.7334(4) 0.7254(10) 0.043(2) Uani 1 1 d . . . . .
H29 H 0.6869 0.7133 0.6422 0.052 Uiso 1 1 calc R U . . .
O1 O 1.0875(14) 0.1484(8) 0.7995(16) 0.134(5) Uani 1 1 d . . . . .
H1D H 1.0543 0.1508 0.7156 0.200 Uiso 1 1 calc DR U . . .
C13 C 0.8437(13) 0.3863(6) 1.1843(12) 0.069(3) Uani 1 1 d . . . . .
H13 H 0.9075 0.3797 1.2712 0.082 Uiso 1 1 calc R U . . .
C25 C 0.5828(10) 0.7256(4) 0.9176(10) 0.045(2) Uani 1 1 d . . . . .
H25 H 0.5257 0.7000 0.9675 0.053 Uiso 1 1 calc R U . . .
C19 C 1.0633(9) 0.2952(5) 0.5057(10) 0.045(2) Uani 1 1 d . . . . .
H19 H 1.1627 0.3050 0.5118 0.054 Uiso 1 1 calc R U . . .
C23 C 0.5282(9) 0.6165(5) 0.7481(8) 0.0354(18) Uani 1 1 d . . . . .
H23A H 0.5069 0.6157 0.6487 0.043 Uiso 1 1 calc R U . . .
H23B H 0.4345 0.6131 0.7721 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7435(12) 0.8024(5) 0.7726(11) 0.055(3) Uani 1 1 d . . . . .
H28 H 0.7973 0.8294 0.7212 0.065 Uiso 1 1 calc R U . . .
C7 C 0.7229(9) 0.5090(4) 0.6146(9) 0.0364(19) Uani 1 1 d . . . . .
H7 H 0.6465 0.5424 0.5561 0.044 Uiso 1 1 calc R U . . .
C31 C 0.2593(10) 0.5073(5) 0.8678(9) 0.042(2) Uani 1 1 d . . . . .
C11 C 0.7073(9) 0.4680(5) 1.0087(10) 0.043(2) Uani 1 1 d . . . . .
C4 C 0.3728(11) 0.4867(5) 0.3160(9) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.4205 0.4792 0.2466 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7922(13) 0.3238(6) 1.1047(11) 0.062(3) Uani 1 1 d . . . . .
H14 H 0.8212 0.2729 1.1349 0.074 Uiso 1 1 calc R U . . .
C1 C 0.2454(9) 0.5107(5) 0.5191(11) 0.046(2) Uani 1 1 d . . . . .
H1 H 0.2013 0.5198 0.5906 0.056 Uiso 1 1 calc R U . . .
C16 C 0.7719(10) 0.3665(4) 0.6692(10) 0.042(2) Uani 1 1 d . . . . .
H16A H 0.7221 0.3273 0.7113 0.051 Uiso 1 1 calc R U . . .
H16B H 0.8489 0.3898 0.7421 0.051 Uiso 1 1 calc R U . . .
C9 C 0.8594(10) 0.5166(5) 0.5639(11) 0.050(2) Uani 1 1 d . . . . .
H9A H 0.9418 0.4933 0.6294 0.075 Uiso 1 1 calc R U . . .
H9B H 0.8794 0.5714 0.5524 0.075 Uiso 1 1 calc R U . . .
H9C H 0.8445 0.4899 0.4774 0.075 Uiso 1 1 calc R U . . .
C26 C 0.6503(13) 0.7945(5) 0.9650(11) 0.058(3) Uani 1 1 d . . . . .
H26 H 0.6401 0.8157 1.0473 0.069 Uiso 1 1 calc R U . . .
C27 C 0.7323(12) 0.8323(5) 0.8931(11) 0.055(2) Uani 1 1 d . . . . .
H27 H 0.7810 0.8789 0.9265 0.066 Uiso 1 1 calc R U . . .
C32 C 1.009(2) 0.1985(9) 0.862(2) 0.117(6) Uani 1 1 d . . . . .
H32A H 1.0165 0.1809 0.9538 0.175 Uiso 1 1 calc R U . . .
H32B H 0.9065 0.1985 0.8108 0.175 Uiso 1 1 calc R U . . .
H32C H 1.0479 0.2510 0.8636 0.175 Uiso 1 1 calc R U . . .
B2 B 0.1602(15) 0.5696(9) 0.9151(13) 0.063(3) Uani 1 1 d D . . . .
B1 B 0.4073(19) 0.1632(7) 0.6675(18) 0.077(4) Uani 1 1 d D . . . .
H2A H 0.121(16) 0.608(8) 0.817(10) 0.12(5) Uiso 1 1 d D . . . .
H1A H 0.468(16) 0.133(11) 0.771(9) 0.19(9) Uiso 1 1 d D . . . .
H2B H 0.239(7) 0.603(4) 1.000(6) 0.04(2) Uiso 1 1 d D . . . .
H1B H 0.458(13) 0.136(7) 0.584(10) 0.11(5) Uiso 1 1 d D . . . .
H1C H 0.285(7) 0.141(11) 0.643(16) 0.21(10) Uiso 1 1 d D . . . .
H2C H 0.081(9) 0.533(5) 0.957(10) 0.07(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.163(7) . ?
Fe1 N4 2.189(7) . ?
Fe1 N2 2.291(6) . ?
Fe1 N5 2.110(7) . ?
Fe1 N3 2.236(6) . ?
Fe1 N6 2.116(7) . ?
N1 C5 1.349(11) . ?
N1 C1 1.354(11) . ?
N4 C15 1.361(10) . ?
N4 C11 1.342(11) . ?
N2 C6 1.474(11) . ?
N2 C7 1.484(11) . ?
N2 C16 1.524(10) . ?
N5 C30 1.126(11) . ?
N3 C10 1.494(11) . ?
N3 C8 1.503(9) . ?
N3 C23 1.505(10) . ?
N6 C31 1.133(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.506(12) . ?
C5 C6 1.527(12) . ?
C5 C4 1.357(13) . ?
C21 H21 0.9500 . ?
C21 C20 1.375(13) . ?
C21 C22 1.390(12) . ?
C24 C29 1.381(11) . ?
C24 C25 1.402(12) . ?
C24 C23 1.502(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.393(12) . ?
C18 C19 1.397(12) . ?
C20 H20 0.9500 . ?
C20 C19 1.367(13) . ?
C15 H15 0.9500 . ?
C15 C14 1.339(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C17 C22 1.365(13) . ?
C17 C16 1.528(11) . ?
C3 H3 0.9500 . ?
C3 C2 1.374(15) . ?
C3 C4 1.395(15) . ?
C22 H22 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.407(14) . ?
C12 C11 1.373(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.510(12) . ?
C30 B1 1.564(14) . ?
C2 H2 0.9500 . ?
C2 C1 1.355(14) . ?
C29 H29 0.9500 . ?
C29 C28 1.378(13) . ?
O1 H1D 0.8400 . ?
O1 C32 1.41(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.369(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(13) . ?
C19 H19 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C27 1.373(14) . ?
C7 H7 1.0000 . ?
C7 C9 1.529(11) . ?
C31 B2 1.591(15) . ?
C4 H4 0.9500 . ?
C14 H14 0.9500 . ?
C1 H1 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.373(14) . ?
C27 H27 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B2 H2A 1.18(3) . ?
B2 H2B 1.16(3) . ?
B2 H2C 1.15(3) . ?
B1 H1A 1.19(3) . ?
B1 H1B 1.19(3) . ?
B1 H1C 1.19(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 Fe1 N4 171.3(2) . . ?
N1 Fe1 N2 76.9(2) . . ?
N1 Fe1 N3 96.8(2) . . ?
N4 Fe1 N2 96.5(2) . . ?
N4 Fe1 N3 76.4(2) . . ?
N5 Fe1 N1 93.6(3) . . ?
N5 Fe1 N4 92.2(3) . . ?
N5 Fe1 N2 92.0(2) . . ?
N5 Fe1 N3 165.4(2) . . ?
N5 Fe1 N6 99.2(2) . . ?
N3 Fe1 N2 80.4(2) . . ?
N6 Fe1 N1 91.6(3) . . ?
N6 Fe1 N4 93.9(3) . . ?
N6 Fe1 N2 164.4(2) . . ?
N6 Fe1 N3 90.8(2) . . ?
C5 N1 Fe1 115.8(5) . . ?
C5 N1 C1 117.3(8) . . ?
C1 N1 Fe1 126.8(6) . . ?
C15 N4 Fe1 128.3(6) . . ?
C11 N4 Fe1 114.4(5) . . ?
C11 N4 C15 117.2(8) . . ?
C6 N2 Fe1 103.0(4) . . ?
C6 N2 C7 111.4(6) . . ?
C6 N2 C16 113.2(7) . . ?
C7 N2 Fe1 105.7(5) . . ?
C7 N2 C16 115.5(6) . . ?
C16 N2 Fe1 106.9(4) . . ?
C30 N5 Fe1 173.0(7) . . ?
C10 N3 Fe1 105.3(4) . . ?
C10 N3 C8 109.2(6) . . ?
C10 N3 C23 110.0(6) . . ?
C8 N3 Fe1 105.4(4) . . ?
C8 N3 C23 112.4(6) . . ?
C23 N3 Fe1 114.2(5) . . ?
C31 N6 Fe1 157.0(6) . . ?
N3 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
N3 C10 C11 111.3(7) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
N1 C5 C6 114.8(7) . . ?
N1 C5 C4 122.9(8) . . ?
C4 C5 C6 122.3(8) . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.1(8) . . ?
C22 C21 H21 120.5 . . ?
C29 C24 C25 117.5(7) . . ?
C29 C24 C23 121.5(7) . . ?
C25 C24 C23 121.1(7) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(8) . . ?
C19 C18 H18 120.0 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.2(8) . . ?
C19 C20 H20 119.9 . . ?
N4 C15 H15 118.0 . . ?
C14 C15 N4 124.1(9) . . ?
C14 C15 H15 118.0 . . ?
N2 C6 C5 111.5(6) . . ?
N2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C18 C17 C16 119.4(8) . . ?
C22 C17 C18 118.2(7) . . ?
C22 C17 C16 121.7(7) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.2(9) . . ?
C4 C3 H3 120.9 . . ?
C21 C22 H22 119.0 . . ?
C17 C22 C21 122.0(8) . . ?
C17 C22 H22 119.0 . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(9) . . ?
N3 C8 H8A 109.4 . . ?
N3 C8 H8B 109.4 . . ?
N3 C8 C7 111.0(6) . . ?
H8A C8 H8B 108.0 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
N5 C30 B1 178.4(11) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 C3 119.8(9) . . ?
C1 C2 H2 120.1 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.2(8) . . ?
C28 C29 H29 119.4 . . ?
C32 O1 H1D 109.5 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(10) . . ?
C14 C13 H13 120.7 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.1(8) . . ?
C26 C25 H25 119.4 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(8) . . ?
C20 C19 H19 119.8 . . ?
N3 C23 H23A 108.3 . . ?
N3 C23 H23B 108.3 . . ?
C24 C23 N3 115.8(6) . . ?
C24 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.5(8) . . ?
C27 C28 H28 119.7 . . ?
N2 C7 C8 109.7(7) . . ?
N2 C7 H7 107.4 . . ?
N2 C7 C9 115.4(7) . . ?
C8 C7 H7 107.4 . . ?
C8 C7 C9 109.3(7) . . ?
C9 C7 H7 107.4 . . ?
N6 C31 B2 175.6(9) . . ?
N4 C11 C10 116.8(7) . . ?
N4 C11 C12 122.1(8) . . ?
C12 C11 C10 121.1(8) . . ?
C5 C4 C3 119.1(10) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C15 C14 C13 119.1(9) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N1 C1 C2 122.7(9) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
N2 C16 C17 118.1(7) . . ?
N2 C16 H16A 107.8 . . ?
N2 C16 H16B 107.8 . . ?
C17 C16 H16A 107.8 . . ?
C17 C16 H16B 107.8 . . ?
H16A C16 H16B 107.1 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(9) . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.8(9) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
O1 C32 H32A 109.5 . . ?
O1 C32 H32B 109.5 . . ?
O1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 B2 H2A 101(8) . . ?
C31 B2 H2B 104(4) . . ?
C31 B2 H2C 104(6) . . ?
H2A B2 H2B 111(9) . . ?
H2A B2 H2C 122(10) . . ?
H2B B2 H2C 111(7) . . ?
C30 B1 H1A 107(10) . . ?
C30 B1 H1B 116(7) . . ?
C30 B1 H1C 116(10) . . ?
H1A B1 H1B 106(5) . . ?
H1A B1 H1C 106(5) . . ?
H1B B1 H1C 106(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C5 C6 7.8(8) . . . . ?
Fe1 N1 C5 C4 -173.0(6) . . . . ?
Fe1 N1 C1 C2 175.0(7) . . . . ?
Fe1 N4 C15 C14 -177.1(7) . . . . ?
Fe1 N4 C11 C10 -1.4(9) . . . . ?
Fe1 N4 C11 C12 176.5(8) . . . . ?
Fe1 N2 C6 C5 45.2(7) . . . . ?
Fe1 N2 C7 C8 41.9(7) . . . . ?
Fe1 N2 C7 C9 165.8(6) . . . . ?
Fe1 N2 C16 C17 151.6(6) . . . . ?
Fe1 N3 C10 C11 41.7(7) . . . . ?
Fe1 N3 C8 C7 44.8(7) . . . . ?
Fe1 N3 C23 C24 174.7(5) . . . . ?
N1 C5 C6 N2 -38.4(9) . . . . ?
N1 C5 C4 C3 -3.6(13) . . . . ?
N4 C15 C14 C13 1.5(16) . . . . ?
N3 C10 C11 N4 -28.7(10) . . . . ?
N3 C10 C11 C12 153.4(9) . . . . ?
N3 C8 C7 N2 -61.4(8) . . . . ?
N3 C8 C7 C9 171.2(6) . . . . ?
C10 N3 C8 C7 157.5(6) . . . . ?
C10 N3 C23 C24 56.6(8) . . . . ?
C5 N1 C1 C2 -0.5(12) . . . . ?
C21 C20 C19 C18 -1.8(13) . . . . ?
C24 C29 C28 C27 0.6(16) . . . . ?
C24 C25 C26 C27 0.4(15) . . . . ?
C18 C17 C22 C21 -4.5(13) . . . . ?
C18 C17 C16 N2 107.8(9) . . . . ?
C20 C21 C22 C17 3.0(14) . . . . ?
C15 N4 C11 C10 -178.1(7) . . . . ?
C15 N4 C11 C12 -0.2(13) . . . . ?
C6 N2 C7 C8 153.1(6) . . . . ?
C6 N2 C7 C9 -83.0(9) . . . . ?
C6 N2 C16 C17 39.0(9) . . . . ?
C6 C5 C4 C3 175.6(8) . . . . ?
C17 C18 C19 C20 0.4(13) . . . . ?
C3 C2 C1 N1 -1.3(14) . . . . ?
C22 C21 C20 C19 0.2(14) . . . . ?
C22 C17 C16 N2 -81.9(10) . . . . ?
C12 C13 C14 C15 -1.1(17) . . . . ?
C8 N3 C10 C11 -71.0(8) . . . . ?
C8 N3 C23 C24 -65.2(9) . . . . ?
C2 C3 C4 C5 1.6(13) . . . . ?
C29 C24 C25 C26 -2.0(13) . . . . ?
C29 C24 C23 N3 93.5(9) . . . . ?
C29 C28 C27 C26 -2.2(17) . . . . ?
C13 C12 C11 N4 0.5(16) . . . . ?
C13 C12 C11 C10 178.4(10) . . . . ?
C25 C24 C29 C28 1.5(13) . . . . ?
C25 C24 C23 N3 -86.2(9) . . . . ?
C25 C26 C27 C28 1.7(16) . . . . ?
C19 C18 C17 C22 2.7(13) . . . . ?
C19 C18 C17 C16 173.4(8) . . . . ?
C23 N3 C10 C11 165.2(7) . . . . ?
C23 N3 C8 C7 -80.2(8) . . . . ?
C23 C24 C29 C28 -178.2(9) . . . . ?
C23 C24 C25 C26 177.7(9) . . . . ?
C7 N2 C6 C5 -67.7(8) . . . . ?
C7 N2 C16 C17 -91.1(9) . . . . ?
C11 N4 C15 C14 -0.8(13) . . . . ?
C11 C12 C13 C14 0.1(18) . . . . ?
C4 C5 C6 N2 142.4(8) . . . . ?
C4 C3 C2 C1 0.7(14) . . . . ?
C1 N1 C5 C6 -176.2(7) . . . . ?
C1 N1 C5 C4 3.0(11) . . . . ?
C16 N2 C6 C5 160.2(6) . . . . ?
C16 N2 C7 C8 -76.0(8) . . . . ?
C16 N2 C7 C9 47.9(10) . . . . ?
C16 C17 C22 C21 -174.9(8) . . . . ?


# start Validation Reply Form
_vrf_PLAT420_R1_200K             
;
PROBLEM: D-H Bond Without Acceptor  O1--H1D
RESPONSE: This  alert is related to the hydrongen atoms
of methanol molecule. It is very diffcult to locate hydrogen
atoms accurately using x-ray data because these atoms have low
scattering power.
;
_vrf_PLAT987_R1_200K             
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement 
RESPONSE: This alert may be caused by the low quality of data.
The absolute structure of molecule is further supported by the 
Circular dichroism (CD) measurement.
;
_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_S1_200K
_database_code_depnum_ccdc_archive 'CCDC 2299878'
loop_
_audit_author_name
_audit_author_address
'Xin-Hua Zhao'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-10-08 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H38 B2 Fe N6, C H4 O'
_chemical_formula_sum            'C32 H42 B2 Fe N6 O'
_chemical_formula_weight         604.18
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.5547(9)
_cell_length_b                   17.2760(12)
_cell_length_c                   10.3124(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.059(3)
_cell_angle_gamma                90
_cell_volume                     1643.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5625
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      26.277
_cell_measurement_theta_min      2.361
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1561 before and 0.1037 after correction.
The Ratio of minimum to maximum transmission is 0.2704.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.1381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15228
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.710
_diffrn_reflns_theta_max         24.710
_diffrn_reflns_theta_min         2.358
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.05759999999999999
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                4228
_reflns_number_total             5556
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 1363 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5556
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0811
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1203P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.2113
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 B1-H1A = B1-H1B = B2-H2C = B2-H2A
 1.19 with sigma of 0.02
 H1A-H1B = H1B-H1C = H1C-H1A
 1.9 with sigma of 0.04
 H2A-H2B = H2B-H2C = H2C-H2A
 1.9 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(Fe1) = Uanis(N5) = Uanis(Fe1) = Uanis(N6)
4.a Ternary CH refined with riding coordinates:
 C7(H7)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C16(H16A,H16B), C23(H23A,H23B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C32(H32A,H32B,H32C)
4.e Idealised tetrahedral OH refined as rotating group:
 O1(H1D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.50047(15) 0.56614(8) 0.25871(10) 0.0356(4) Uani 1 1 d . . . . .
N1 N 0.6308(10) 0.5277(4) 0.4547(7) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.3391(9) 0.5714(4) 0.3883(6) 0.0382(16) Uani 1 1 d . . . . .
N3 N 0.3806(9) 0.4538(3) 0.1967(6) 0.0328(16) Uani 1 1 d . . . . .
N4 N 0.3455(9) 0.5934(3) 0.0682(7) 0.0358(18) Uani 1 1 d . . . . .
N5 N 0.5575(9) 0.6836(4) 0.2956(7) 0.0356(4) Uani 1 1 d . . . . .
N6 N 0.6637(9) 0.5329(4) 0.1669(7) 0.0356(4) Uani 1 1 d . . . . .
C1 C 0.7543(13) 0.4887(5) 0.4809(10) 0.047(3) Uani 1 1 d . . . . .
H1 H 0.7969 0.4786 0.4091 0.057 Uiso 1 1 calc R U . . .
C2 C 0.8237(14) 0.4623(6) 0.6064(10) 0.054(3) Uani 1 1 d . . . . .
H2 H 0.9149 0.4370 0.6226 0.065 Uiso 1 1 calc R U . . .
C3 C 0.7567(15) 0.4736(6) 0.7085(10) 0.058(3) Uani 1 1 d . . . . .
H3 H 0.7995 0.4537 0.7957 0.070 Uiso 1 1 calc R U . . .
C4 C 0.6295(15) 0.5131(5) 0.6842(9) 0.056(3) Uani 1 1 d . . . . .
H4 H 0.5844 0.5217 0.7548 0.068 Uiso 1 1 calc R U . . .
C5 C 0.5654(12) 0.5409(4) 0.5556(8) 0.038(2) Uani 1 1 d . . . . .
C6 C 0.4314(13) 0.5887(5) 0.5216(9) 0.046(2) Uani 1 1 d . . . . .
H6A H 0.3762 0.5795 0.5891 0.055 Uiso 1 1 calc R U . . .
H6B H 0.4585 0.6441 0.5258 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2767(12) 0.4913(4) 0.3849(9) 0.040(2) Uani 1 1 d . . . . .
H7 H 0.3533 0.4580 0.4434 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2486(11) 0.4594(4) 0.2425(9) 0.035(2) Uani 1 1 d . . . . .
H8A H 0.2042 0.4074 0.2393 0.042 Uiso 1 1 calc R U . . .
H8B H 0.1785 0.4935 0.1807 0.042 Uiso 1 1 calc R U . . .
C9 C 0.1423(14) 0.4834(5) 0.4362(11) 0.053(3) Uani 1 1 d . . . . .
H9A H 0.1564 0.5119 0.5209 0.080 Uiso 1 1 calc R U . . .
H9B H 0.1251 0.4287 0.4513 0.080 Uiso 1 1 calc R U . . .
H9C H 0.0586 0.5047 0.3697 0.080 Uiso 1 1 calc R U . . .
C10 C 0.3468(12) 0.4534(5) 0.0473(8) 0.038(2) Uani 1 1 d . . . . .
H10A H 0.2715 0.4140 0.0113 0.046 Uiso 1 1 calc R U . . .
H10B H 0.4348 0.4393 0.0191 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2934(12) 0.5320(5) -0.0098(9) 0.043(2) Uani 1 1 d . . . . .
C12 C 0.1965(15) 0.5387(6) -0.1356(10) 0.061(3) Uani 1 1 d . . . . .
H12 H 0.1569 0.4941 -0.1858 0.073 Uiso 1 1 calc R U . . .
C13 C 0.1591(17) 0.6132(7) -0.1860(11) 0.069(4) Uani 1 1 d . . . . .
H13 H 0.0986 0.6205 -0.2741 0.083 Uiso 1 1 calc R U . . .
C14 C 0.2124(15) 0.6764(6) -0.1041(10) 0.059(3) Uani 1 1 d . . . . .
H14 H 0.1845 0.7274 -0.1345 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3033(13) 0.6652(5) 0.0176(10) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.3398 0.7091 0.0710 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2319(12) 0.6338(5) 0.3317(9) 0.038(2) Uani 1 1 d . . . . .
H16A H 0.1563 0.6109 0.2572 0.046 Uiso 1 1 calc R U . . .
H16B H 0.2827 0.6736 0.2918 0.046 Uiso 1 1 calc R U . . .
C17 C 0.1543(12) 0.6758(5) 0.4252(9) 0.038(2) Uani 1 1 d . . . . .
C18 C 0.0097(12) 0.6619(5) 0.4164(9) 0.044(2) Uani 1 1 d . . . . .
H18 H -0.0401 0.6226 0.3580 0.052 Uiso 1 1 calc R U . . .
C19 C -0.0637(13) 0.7048(5) 0.4920(10) 0.047(2) Uani 1 1 d . . . . .
H19 H -0.1632 0.6951 0.4852 0.057 Uiso 1 1 calc R U . . .
C20 C 0.0098(13) 0.7618(5) 0.5772(9) 0.047(3) Uani 1 1 d . . . . .
H20 H -0.0392 0.7901 0.6311 0.056 Uiso 1 1 calc R U . . .
C21 C 0.1514(14) 0.7779(5) 0.5849(10) 0.048(3) Uani 1 1 d . . . . .
H21 H 0.2006 0.8175 0.6431 0.058 Uiso 1 1 calc R U . . .
C22 C 0.2240(12) 0.7354(5) 0.5058(9) 0.041(2) Uani 1 1 d . . . . .
H22 H 0.3215 0.7477 0.5080 0.049 Uiso 1 1 calc R U . . .
C23 C 0.4708(12) 0.3836(5) 0.2502(8) 0.040(2) Uani 1 1 d . . . . .
H23A H 0.4943 0.3848 0.3495 0.049 Uiso 1 1 calc R U . . .
H23B H 0.5634 0.3872 0.2242 0.049 Uiso 1 1 calc R U . . .
C24 C 0.4007(12) 0.3066(4) 0.2023(8) 0.039(2) Uani 1 1 d . . . . .
C25 C 0.4165(14) 0.2735(5) 0.0833(10) 0.050(3) Uani 1 1 d . . . . .
H25 H 0.4747 0.2984 0.0338 0.060 Uiso 1 1 calc R U . . .
C26 C 0.3484(16) 0.2052(5) 0.0378(11) 0.062(3) Uani 1 1 d . . . . .
H26 H 0.3579 0.1841 -0.0445 0.075 Uiso 1 1 calc R U . . .
C27 C 0.2676(15) 0.1671(5) 0.1079(10) 0.057(3) Uani 1 1 d . . . . .
H27 H 0.2219 0.1196 0.0752 0.068 Uiso 1 1 calc R U . . .
C28 C 0.2519(15) 0.1979(5) 0.2276(11) 0.057(3) Uani 1 1 d . . . . .
H28 H 0.1946 0.1723 0.2772 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3214(13) 0.2666(5) 0.2730(10) 0.045(2) Uani 1 1 d . . . . .
H29 H 0.3138 0.2869 0.3565 0.054 Uiso 1 1 calc R U . . .
C30 C 0.5738(13) 0.7479(5) 0.3082(9) 0.048(3) Uani 1 1 d . . . . .
C31 C 0.7383(14) 0.4918(5) 0.1300(9) 0.049(3) Uani 1 1 d . . . . .
B1 B 0.595(2) 0.8378(7) 0.3289(17) 0.075(5) Uani 1 1 d D . . . .
B2 B 0.8405(18) 0.4309(9) 0.0849(13) 0.062(4) Uani 1 1 d D . . . .
O1 O 1.086(2) 0.3524(10) 0.7987(19) 0.157(6) Uani 1 1 d . . . . .
H1D H 1.1479 0.3272 0.7718 0.236 Uiso 1 1 calc R U . . .
C32 C 1.005(3) 0.2999(10) 0.863(2) 0.135(9) Uani 1 1 d . . . . .
H32A H 0.9037 0.2973 0.8090 0.203 Uiso 1 1 calc R U . . .
H32B H 1.0074 0.3190 0.9529 0.203 Uiso 1 1 calc R U . . .
H32C H 1.0480 0.2482 0.8695 0.203 Uiso 1 1 calc R U . . .
H1A H 0.714(11) 0.856(14) 0.388(14) 0.33(19) Uiso 1 1 d D . . . .
H2A H 0.909(11) 0.474(6) 0.036(10) 0.09(4) Uiso 1 1 d D . . . .
H2B H 0.903(16) 0.398(8) 0.164(11) 0.16(8) Uiso 1 1 d D . . . .
H2C H 0.751(12) 0.400(7) 0.001(9) 0.12(6) Uiso 1 1 d D . . . .
H1B H 0.570(13) 0.871(6) 0.225(6) 0.08(3) Uiso 1 1 d D . . . .
H1C H 0.516(17) 0.866(9) 0.389(12) 0.12(5) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.183(8) . ?
Fe1 N2 2.290(7) . ?
Fe1 N3 2.260(7) . ?
Fe1 N4 2.182(8) . ?
Fe1 N5 2.109(7) . ?
Fe1 N6 2.104(8) . ?
N1 C1 1.324(14) . ?
N1 C5 1.365(12) . ?
N2 C6 1.458(12) . ?
N2 C7 1.504(11) . ?
N2 C16 1.498(12) . ?
N3 C8 1.461(11) . ?
N3 C10 1.489(10) . ?
N3 C23 1.507(12) . ?
N4 C11 1.346(11) . ?
N4 C15 1.365(11) . ?
N5 C30 1.126(12) . ?
N6 C31 1.139(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.370(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(12) . ?
C5 C6 1.487(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C8 1.525(12) . ?
C7 C9 1.517(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.516(12) . ?
C11 C12 1.389(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.342(15) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.541(12) . ?
C17 C18 1.382(14) . ?
C17 C22 1.381(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.363(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.407(14) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.514(13) . ?
C24 C25 1.397(12) . ?
C24 C29 1.367(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.358(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(14) . ?
C29 H29 0.9500 . ?
C30 B1 1.573(15) . ?
C31 B2 1.585(18) . ?
B1 H1A 1.19(3) . ?
B1 H1B 1.18(3) . ?
B1 H1C 1.20(11) . ?
B2 H2A 1.19(3) . ?
B2 H2B 1.04(9) . ?
B2 H2C 1.17(3) . ?
O1 H1D 0.8400 . ?
O1 C32 1.46(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 77.3(3) . . ?
N1 Fe1 N3 97.2(3) . . ?
N3 Fe1 N2 80.2(3) . . ?
N4 Fe1 N1 171.6(3) . . ?
N4 Fe1 N2 96.6(3) . . ?
N4 Fe1 N3 75.8(2) . . ?
N5 Fe1 N1 93.8(3) . . ?
N5 Fe1 N2 92.2(3) . . ?
N5 Fe1 N3 164.8(3) . . ?
N5 Fe1 N4 92.2(3) . . ?
N6 Fe1 N1 91.3(3) . . ?
N6 Fe1 N2 164.5(2) . . ?
N6 Fe1 N3 91.0(3) . . ?
N6 Fe1 N4 93.6(3) . . ?
N6 Fe1 N5 99.0(3) . . ?
C1 N1 Fe1 127.4(6) . . ?
C1 N1 C5 119.3(8) . . ?
C5 N1 Fe1 113.0(6) . . ?
C6 N2 Fe1 103.0(6) . . ?
C6 N2 C7 110.5(6) . . ?
C6 N2 C16 113.8(7) . . ?
C7 N2 Fe1 105.9(5) . . ?
C16 N2 Fe1 107.3(5) . . ?
C16 N2 C7 115.3(8) . . ?
C8 N3 Fe1 105.5(5) . . ?
C8 N3 C10 111.2(8) . . ?
C8 N3 C23 113.3(6) . . ?
C10 N3 Fe1 104.7(5) . . ?
C10 N3 C23 109.0(6) . . ?
C23 N3 Fe1 112.8(6) . . ?
C11 N4 Fe1 115.3(5) . . ?
C11 N4 C15 117.4(8) . . ?
C15 N4 Fe1 127.2(6) . . ?
C30 N5 Fe1 172.9(9) . . ?
C31 N6 Fe1 157.2(7) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(10) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.8(11) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(9) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(10) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 119.5(10) . . ?
N1 C5 C6 116.7(7) . . ?
C4 C5 C6 123.8(9) . . ?
N2 C6 C5 112.4(7) . . ?
N2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 H7 107.0 . . ?
N2 C7 C8 108.9(6) . . ?
N2 C7 C9 116.1(7) . . ?
C8 C7 H7 107.0 . . ?
C9 C7 H7 107.0 . . ?
C9 C7 C8 110.5(9) . . ?
N3 C8 C7 112.6(8) . . ?
N3 C8 H8A 109.1 . . ?
N3 C8 H8B 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
N3 C10 C11 111.1(7) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
N4 C11 C10 116.0(7) . . ?
N4 C11 C12 123.1(8) . . ?
C12 C11 C10 120.8(8) . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.8(10) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(10) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(10) . . ?
C15 C14 H14 120.0 . . ?
N4 C15 H15 118.5 . . ?
C14 C15 N4 122.9(9) . . ?
C14 C15 H15 118.5 . . ?
N2 C16 H16A 107.5 . . ?
N2 C16 H16B 107.5 . . ?
N2 C16 C17 119.1(7) . . ?
H16A C16 H16B 107.0 . . ?
C17 C16 H16A 107.5 . . ?
C17 C16 H16B 107.5 . . ?
C18 C17 C16 120.8(9) . . ?
C22 C17 C16 119.5(9) . . ?
C22 C17 C18 119.1(8) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(9) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.3(10) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(9) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.5(9) . . ?
C22 C21 H21 120.3 . . ?
C17 C22 C21 120.3(10) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
N3 C23 H23A 108.5 . . ?
N3 C23 H23B 108.5 . . ?
N3 C23 C24 115.2(8) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C25 C24 C23 120.4(8) . . ?
C29 C24 C23 122.0(8) . . ?
C29 C24 C25 117.6(8) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(9) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(9) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(9) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.5(9) . . ?
C29 C28 H28 120.7 . . ?
C24 C29 C28 122.5(9) . . ?
C24 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
N5 C30 B1 178.6(11) . . ?
N6 C31 B2 176.6(10) . . ?
C30 B1 H1A 114(10) . . ?
C30 B1 H1B 111(6) . . ?
C30 B1 H1C 113(8) . . ?
H1A B1 H1B 107(5) . . ?
H1A B1 H1C 106(8) . . ?
H1B B1 H1C 105(7) . . ?
C31 B2 H2A 99(6) . . ?
C31 B2 H2B 113(10) . . ?
C31 B2 H2C 97(8) . . ?
H2A B2 H2B 114(7) . . ?
H2A B2 H2C 111(5) . . ?
H2B B2 H2C 119(7) . . ?
C32 O1 H1D 109.5 . . ?
O1 C32 H32A 109.5 . . ?
O1 C32 H32B 109.5 . . ?
O1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -175.3(8) . . . . ?
Fe1 N1 C5 C4 174.1(7) . . . . ?
Fe1 N1 C5 C6 -9.0(10) . . . . ?
Fe1 N2 C6 C5 -44.9(8) . . . . ?
Fe1 N2 C7 C8 -40.9(8) . . . . ?
Fe1 N2 C7 C9 -166.4(7) . . . . ?
Fe1 N2 C16 C17 -153.3(7) . . . . ?
Fe1 N3 C8 C7 -44.4(7) . . . . ?
Fe1 N3 C10 C11 -43.3(9) . . . . ?
Fe1 N3 C23 C24 -175.1(5) . . . . ?
Fe1 N4 C11 C10 1.5(11) . . . . ?
Fe1 N4 C11 C12 -178.5(9) . . . . ?
Fe1 N4 C15 C14 176.5(8) . . . . ?
N1 C1 C2 C3 3.6(15) . . . . ?
N1 C5 C6 N2 39.3(11) . . . . ?
N2 C7 C8 N3 60.8(9) . . . . ?
N2 C16 C17 C18 -107.2(11) . . . . ?
N2 C16 C17 C22 81.6(11) . . . . ?
N3 C10 C11 N4 30.0(13) . . . . ?
N3 C10 C11 C12 -150.1(11) . . . . ?
N3 C23 C24 C25 88.1(12) . . . . ?
N3 C23 C24 C29 -92.5(10) . . . . ?
N4 C11 C12 C13 4.1(19) . . . . ?
C1 N1 C5 C4 -0.1(13) . . . . ?
C1 N1 C5 C6 176.7(8) . . . . ?
C1 C2 C3 C4 -3.1(16) . . . . ?
C2 C3 C4 C5 1.2(17) . . . . ?
C3 C4 C5 N1 0.4(15) . . . . ?
C3 C4 C5 C6 -176.2(10) . . . . ?
C4 C5 C6 N2 -144.1(9) . . . . ?
C5 N1 C1 C2 -2.0(15) . . . . ?
C6 N2 C7 C8 -151.7(8) . . . . ?
C6 N2 C7 C9 82.8(10) . . . . ?
C6 N2 C16 C17 -40.1(12) . . . . ?
C7 N2 C6 C5 67.8(10) . . . . ?
C7 N2 C16 C17 89.1(10) . . . . ?
C8 N3 C10 C11 70.2(9) . . . . ?
C8 N3 C23 C24 65.1(9) . . . . ?
C9 C7 C8 N3 -170.6(7) . . . . ?
C10 N3 C8 C7 -157.4(6) . . . . ?
C10 N3 C23 C24 -59.2(10) . . . . ?
C10 C11 C12 C13 -175.9(11) . . . . ?
C11 N4 C15 C14 0.6(16) . . . . ?
C11 C12 C13 C14 -4.5(19) . . . . ?
C12 C13 C14 C15 3(2) . . . . ?
C13 C14 C15 N4 -1.2(19) . . . . ?
C15 N4 C11 C10 177.9(9) . . . . ?
C15 N4 C11 C12 -2.1(16) . . . . ?
C16 N2 C6 C5 -160.6(7) . . . . ?
C16 N2 C7 C8 77.5(9) . . . . ?
C16 N2 C7 C9 -48.0(11) . . . . ?
C16 C17 C18 C19 -174.1(8) . . . . ?
C16 C17 C22 C21 175.6(8) . . . . ?
C17 C18 C19 C20 -0.2(13) . . . . ?
C18 C17 C22 C21 4.2(13) . . . . ?
C18 C19 C20 C21 2.0(14) . . . . ?
C19 C20 C21 C22 -0.6(14) . . . . ?
C20 C21 C22 C17 -2.6(14) . . . . ?
C22 C17 C18 C19 -2.9(13) . . . . ?
C23 N3 C8 C7 79.5(8) . . . . ?
C23 N3 C10 C11 -164.3(8) . . . . ?
C23 C24 C25 C26 -177.6(10) . . . . ?
C23 C24 C29 C28 177.2(11) . . . . ?
C24 C25 C26 C27 -1.7(19) . . . . ?
C25 C24 C29 C28 -3.3(16) . . . . ?
C25 C26 C27 C28 0.6(19) . . . . ?
C26 C27 C28 C29 -0.9(19) . . . . ?
C27 C28 C29 C24 2.3(18) . . . . ?
C29 C24 C25 C26 3.0(16) . . . . ?


# start Validation Reply Form
_vrf_PLAT420_S1_200K             
;
PROBLEM: D-H Bond Without Acceptor  O1--H1D
RESPONSE: This  alert is related to the hydrongen atoms
of methanol molecule. It is very diffcult to locate hydrogen
atoms accurately using x-ray data because these atoms have low
scattering power.
;
_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_S1d_100K
_database_code_depnum_ccdc_archive 'CCDC 2299881'
loop_
_audit_author_name
_audit_author_address
'Xin-Hua Zhao'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-10-08 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H38 B2 Fe N6'
_chemical_formula_sum            'C31 H38 B2 Fe N6'
_chemical_formula_weight         572.14
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4191(8)
_cell_length_b                   16.8953(9)
_cell_length_c                   10.2864(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.571(3)
_cell_angle_gamma                90
_cell_volume                     1576.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5843
_cell_measurement_temperature    99.98
_cell_measurement_theta_max      25.657
_cell_measurement_theta_min      2.527
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0926 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.8896.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21679
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.443
_diffrn_reflns_theta_min         2.548
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5763
_reflns_number_total             6477
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 2518 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6477
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.031
_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)+(0.0436P)²+0.4382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C16(H16A,H16B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
B1 B 0.3804(9) 0.8419(3) 0.6928(8) 0.057(2) Uani 1 1 d . . . . .
H1A H 0.462(6) 0.873(3) 0.785(5) 0.050(14) Uiso 1 1 d . . . . .
H1B H 0.415(7) 0.854(4) 0.596(6) 0.066(18) Uiso 1 1 d . . . . .
H1C H 0.248(8) 0.860(4) 0.701(7) 0.10(2) Uiso 1 1 d . . . . .
B2 B 0.1551(5) 0.4140(3) 0.9227(5) 0.0288(10) Uani 1 1 d . . . . .
H2A H 0.226(5) 0.375(3) 0.999(5) 0.040(13) Uiso 1 1 d . . . . .
H2B H 0.095(5) 0.385(2) 0.822(4) 0.027(11) Uiso 1 1 d . . . . .
H2C H 0.067(5) 0.443(3) 0.964(5) 0.038(13) Uiso 1 1 d . . . . .
C1 C 0.2360(4) 0.4834(2) 0.5231(4) 0.0231(8) Uani 1 1 d . . . . .
H1 H 0.1892 0.4747 0.5930 0.028 Uiso 1 1 calc R U . . .
C2 C 0.1712(4) 0.4531(2) 0.3965(4) 0.0275(9) Uani 1 1 d . . . . .
H2 H 0.0810 0.4247 0.3794 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2395(5) 0.4649(3) 0.2955(4) 0.0309(10) Uani 1 1 d . . . . .
H3 H 0.1979 0.4440 0.2077 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3700(5) 0.5075(2) 0.3235(4) 0.0276(9) Uani 1 1 d . . . . .
H4 H 0.4193 0.5159 0.2553 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4272(4) 0.53762(19) 0.4511(4) 0.0195(8) Uani 1 1 d . . . . .
C6 C 0.5626(4) 0.5893(2) 0.4866(4) 0.0227(8) Uani 1 1 d . . . . .
H6A H 0.6199 0.5809 0.4200 0.027 Uiso 1 1 calc R U . . .
H6B H 0.5325 0.6456 0.4823 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7226(4) 0.4902(2) 0.6269(4) 0.0188(8) Uani 1 1 d . . . . .
H7 H 0.6453 0.4561 0.5671 0.023 Uiso 1 1 calc R U . . .
C8 C 0.7517(4) 0.4561(2) 0.7686(4) 0.0179(7) Uani 1 1 d . . . . .
H8A H 0.7983 0.4034 0.7708 0.021 Uiso 1 1 calc R U . . .
H8B H 0.8217 0.4909 0.8325 0.021 Uiso 1 1 calc R U . . .
C9 C 0.8590(4) 0.4836(2) 0.5749(4) 0.0247(8) Uani 1 1 d . . . . .
H9A H 0.8439 0.5141 0.4912 0.037 Uiso 1 1 calc R U . . .
H9B H 0.8762 0.4279 0.5572 0.037 Uiso 1 1 calc R U . . .
H9C H 0.9446 0.5045 0.6427 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6516(4) 0.4465(2) 0.9627(4) 0.0196(8) Uani 1 1 d . . . . .
H10A H 0.7307 0.4073 0.9980 0.024 Uiso 1 1 calc R U . . .
H10B H 0.5635 0.4297 0.9907 0.024 Uiso 1 1 calc R U . . .
C11 C 0.7012(4) 0.5269(2) 1.0220(4) 0.0199(7) Uani 1 1 d . . . . .
C12 C 0.7921(5) 0.5344(2) 1.1517(4) 0.0275(9) Uani 1 1 d . . . . .
H12 H 0.8243 0.4888 1.2056 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8354(5) 0.6091(2) 1.2018(4) 0.0325(10) Uani 1 1 d . . . . .
H13 H 0.8982 0.6153 1.2904 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7866(5) 0.6744(2) 1.1223(4) 0.0287(9) Uani 1 1 d . . . . .
H14 H 0.8163 0.7262 1.1542 0.034 Uiso 1 1 calc R U . . .
C15 C 0.6925(4) 0.6626(2) 0.9936(4) 0.0212(8) Uani 1 1 d . . . . .
H15 H 0.6573 0.7074 0.9387 0.025 Uiso 1 1 calc R U . . .
C16 C 0.7635(4) 0.6365(2) 0.6807(4) 0.0208(8) Uani 1 1 d . . . . .
H16A H 0.8398 0.6145 0.7579 0.025 Uiso 1 1 calc R U . . .
H16B H 0.7094 0.6772 0.7175 0.025 Uiso 1 1 calc R U . . .
C17 C 0.8425(4) 0.6784(2) 0.5891(4) 0.0196(8) Uani 1 1 d . . . . .
C18 C 0.9907(4) 0.6645(2) 0.5998(4) 0.0216(8) Uani 1 1 d . . . . .
H18 H 1.0427 0.6264 0.6627 0.026 Uiso 1 1 calc R U . . .
C19 C 1.0641(4) 0.7054(2) 0.5203(4) 0.0231(8) Uani 1 1 d . . . . .
H19 H 1.1650 0.6946 0.5279 0.028 Uiso 1 1 calc R U . . .
C20 C 0.9894(4) 0.7622(2) 0.4294(4) 0.0212(8) Uani 1 1 d . . . . .
H20 H 1.0384 0.7898 0.3735 0.025 Uiso 1 1 calc R U . . .
C21 C 0.8438(4) 0.7782(2) 0.4213(4) 0.0233(8) Uani 1 1 d . . . . .
H21 H 0.7924 0.8173 0.3602 0.028 Uiso 1 1 calc R U . . .
C22 C 0.7714(4) 0.7373(2) 0.5021(4) 0.0231(8) Uani 1 1 d . . . . .
H22 H 0.6719 0.7499 0.4975 0.028 Uiso 1 1 calc R U . . .
C23 C 0.5296(4) 0.3757(2) 0.7560(4) 0.0189(8) Uani 1 1 d . . . . .
H23A H 0.5047 0.3785 0.6563 0.023 Uiso 1 1 calc R U . . .
H23B H 0.4359 0.3761 0.7822 0.023 Uiso 1 1 calc R U . . .
C24 C 0.6069(4) 0.2980(2) 0.8004(4) 0.0186(8) Uani 1 1 d . . . . .
C25 C 0.6045(5) 0.2630(2) 0.9232(4) 0.0263(9) Uani 1 1 d . . . . .
H25 H 0.5484 0.2869 0.9767 0.032 Uiso 1 1 calc R U . . .
C26 C 0.6818(5) 0.1945(2) 0.9682(4) 0.0312(10) Uani 1 1 d . . . . .
H26 H 0.6796 0.1720 1.0523 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7626(5) 0.1587(2) 0.8903(4) 0.0302(9) Uani 1 1 d . . . . .
H27 H 0.8170 0.1119 0.9215 0.036 Uiso 1 1 calc R U . . .
C28 C 0.7645(5) 0.1908(2) 0.7670(4) 0.0284(9) Uani 1 1 d . . . . .
H28 H 0.8190 0.1658 0.7131 0.034 Uiso 1 1 calc R U . . .
C29 C 0.6860(4) 0.2600(2) 0.7224(4) 0.0222(8) Uani 1 1 d . . . . .
H29 H 0.6866 0.2816 0.6373 0.027 Uiso 1 1 calc R U . . .
C30 C 0.4126(5) 0.7495(2) 0.7084(4) 0.0270(9) Uani 1 1 d . . . . .
C31 C 0.2531(4) 0.4797(2) 0.8772(4) 0.0219(8) Uani 1 1 d . . . . .
Fe1 Fe 0.49202(5) 0.56279(4) 0.75111(5) 0.01667(13) Uani 1 1 d . . . . .
N1 N 0.3623(3) 0.52460(18) 0.5518(3) 0.0190(7) Uani 1 1 d . . . . .
N2 N 0.6568(3) 0.57107(19) 0.6243(3) 0.0174(6) Uani 1 1 d . . . . .
N3 N 0.6156(3) 0.44822(16) 0.8127(3) 0.0166(6) Uani 1 1 d . . . . .
N4 N 0.6497(3) 0.59023(16) 0.9445(3) 0.0185(7) Uani 1 1 d . . . . .
N5 N 0.4351(4) 0.68274(19) 0.7188(3) 0.0236(7) Uani 1 1 d . . . . .
N6 N 0.3257(4) 0.5235(2) 0.8393(3) 0.0244(7) 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
B1 H1A 1.17(5) . ?
B1 H1B 1.14(6) . ?
B1 H1C 1.31(7) . ?
B1 C30 1.590(7) . ?
B2 H2A 1.11(5) . ?
B2 H2B 1.15(4) . ?
B2 H2C 1.15(5) . ?
B2 C31 1.592(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(6) . ?
C1 N1 1.341(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(5) . ?
C5 C6 1.508(5) . ?
C5 N1 1.354(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N2 1.488(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.522(5) . ?
C7 C9 1.523(5) . ?
C7 N2 1.497(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N3 1.476(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.511(5) . ?
C10 N3 1.488(5) . ?
C11 C12 1.384(5) . ?
C11 N4 1.344(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(5) . ?
C15 H15 0.9500 . ?
C15 N4 1.343(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.523(5) . ?
C16 N2 1.501(5) . ?
C17 C18 1.391(5) . ?
C17 C22 1.384(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.510(5) . ?
C23 N3 1.498(4) . ?
C24 C25 1.401(5) . ?
C24 C29 1.390(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(5) . ?
C29 H29 0.9500 . ?
C30 N5 1.148(5) . ?
C31 N6 1.144(5) . ?
Fe1 N1 2.184(3) . ?
Fe1 N2 2.284(3) . ?
Fe1 N3 2.260(3) . ?
Fe1 N4 2.189(3) . ?
Fe1 N5 2.100(3) . ?
Fe1 N6 2.118(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A B1 H1B 110(4) . . ?
H1A B1 H1C 106(4) . . ?
H1B B1 H1C 121(5) . . ?
C30 B1 H1A 107(3) . . ?
C30 B1 H1B 100(3) . . ?
C30 B1 H1C 112(3) . . ?
H2A B2 H2B 116(3) . . ?
H2A B2 H2C 111(3) . . ?
H2B B2 H2C 107(3) . . ?
C31 B2 H2A 110(3) . . ?
C31 B2 H2B 103(2) . . ?
C31 B2 H2C 110(2) . . ?
C2 C1 H1 118.6 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 122.3(4) . . ?
N1 C5 C4 121.9(4) . . ?
N1 C5 C6 115.8(3) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N2 C6 C5 111.1(3) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C8 C7 H7 106.6 . . ?
C8 C7 C9 110.9(3) . . ?
C9 C7 H7 106.6 . . ?
N2 C7 H7 106.6 . . ?
N2 C7 C8 109.3(3) . . ?
N2 C7 C9 116.4(3) . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
N3 C8 C7 112.3(3) . . ?
N3 C8 H8A 109.1 . . ?
N3 C8 H8B 109.1 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
N3 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
N3 C10 C11 111.1(3) . . ?
C12 C11 C10 121.0(3) . . ?
N4 C11 C10 116.9(3) . . ?
N4 C11 C12 122.0(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.3(4) . . ?
C15 C14 H14 120.9 . . ?
C14 C15 H15 118.7 . . ?
N4 C15 C14 122.5(4) . . ?
N4 C15 H15 118.7 . . ?
H16A C16 H16B 107.0 . . ?
C17 C16 H16A 107.5 . . ?
C17 C16 H16B 107.5 . . ?
N2 C16 H16A 107.5 . . ?
N2 C16 H16B 107.5 . . ?
N2 C16 C17 119.4(3) . . ?
C18 C17 C16 121.3(3) . . ?
C22 C17 C16 120.1(3) . . ?
C22 C17 C18 118.2(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.9(4) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
N3 C23 H23A 108.5 . . ?
N3 C23 H23B 108.5 . . ?
N3 C23 C24 115.3(3) . . ?
C25 C24 C23 121.1(3) . . ?
C29 C24 C23 121.1(3) . . ?
C29 C24 C25 117.8(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
C24 C29 C28 121.1(4) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
N5 C30 B1 179.5(5) . . ?
N6 C31 B2 175.7(4) . . ?
N1 Fe1 N2 77.09(11) . . ?
N1 Fe1 N3 97.27(11) . . ?
N1 Fe1 N4 171.12(13) . . ?
N3 Fe1 N2 80.48(11) . . ?
N4 Fe1 N2 96.12(11) . . ?
N4 Fe1 N3 75.74(10) . . ?
N5 Fe1 N1 94.69(12) . . ?
N5 Fe1 N2 91.97(13) . . ?
N5 Fe1 N3 164.03(12) . . ?
N5 Fe1 N4 91.24(12) . . ?
N5 Fe1 N6 100.59(13) . . ?
N6 Fe1 N1 91.02(12) . . ?
N6 Fe1 N2 163.42(11) . . ?
N6 Fe1 N3 89.76(12) . . ?
N6 Fe1 N4 94.40(12) . . ?
C1 N1 C5 118.2(3) . . ?
C1 N1 Fe1 126.8(3) . . ?
C5 N1 Fe1 114.6(2) . . ?
C6 N2 C7 110.2(3) . . ?
C6 N2 C16 112.4(3) . . ?
C6 N2 Fe1 103.5(2) . . ?
C7 N2 C16 115.7(3) . . ?
C7 N2 Fe1 106.0(2) . . ?
C16 N2 Fe1 108.1(2) . . ?
C8 N3 C10 110.2(3) . . ?
C8 N3 C23 112.2(3) . . ?
C8 N3 Fe1 105.1(2) . . ?
C10 N3 C23 109.6(3) . . ?
C10 N3 Fe1 105.3(2) . . ?
C23 N3 Fe1 114.0(2) . . ?
C11 N4 Fe1 114.8(2) . . ?
C15 N4 C11 118.5(3) . . ?
C15 N4 Fe1 126.6(2) . . ?
C30 N5 Fe1 175.2(3) . . ?
C31 N6 Fe1 158.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.9(6) . . . . ?
C2 C1 N1 C5 0.9(5) . . . . ?
C2 C1 N1 Fe1 -171.5(3) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C4 C5 C6 -175.7(4) . . . . ?
C3 C4 C5 N1 2.2(6) . . . . ?
C4 C5 C6 N2 -141.8(4) . . . . ?
C4 C5 N1 C1 -2.4(5) . . . . ?
C4 C5 N1 Fe1 171.0(3) . . . . ?
C5 C6 N2 C7 67.9(4) . . . . ?
C5 C6 N2 C16 -161.4(3) . . . . ?
C5 C6 N2 Fe1 -45.0(3) . . . . ?
C6 C5 N1 C1 175.6(3) . . . . ?
C6 C5 N1 Fe1 -11.0(4) . . . . ?
C7 C8 N3 C10 -157.4(3) . . . . ?
C7 C8 N3 C23 80.2(4) . . . . ?
C7 C8 N3 Fe1 -44.3(3) . . . . ?
C8 C7 N2 C6 -152.3(3) . . . . ?
C8 C7 N2 C16 78.9(4) . . . . ?
C8 C7 N2 Fe1 -41.0(3) . . . . ?
C9 C7 C8 N3 -169.6(3) . . . . ?
C9 C7 N2 C6 81.2(4) . . . . ?
C9 C7 N2 C16 -47.7(4) . . . . ?
C9 C7 N2 Fe1 -167.5(3) . . . . ?
C10 C11 C12 C13 179.8(4) . . . . ?
C10 C11 N4 C15 -179.5(3) . . . . ?
C10 C11 N4 Fe1 3.6(4) . . . . ?
C11 C10 N3 C8 71.2(4) . . . . ?
C11 C10 N3 C23 -164.8(3) . . . . ?
C11 C10 N3 Fe1 -41.7(3) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C12 C11 N4 C15 2.4(6) . . . . ?
C12 C11 N4 Fe1 -174.5(3) . . . . ?
C12 C13 C14 C15 1.0(7) . . . . ?
C13 C14 C15 N4 -0.9(7) . . . . ?
C14 C15 N4 C11 -0.8(6) . . . . ?
C14 C15 N4 Fe1 175.7(3) . . . . ?
C16 C17 C18 C19 -177.1(3) . . . . ?
C16 C17 C22 C21 177.7(3) . . . . ?
C17 C16 N2 C6 -41.2(4) . . . . ?
C17 C16 N2 C7 86.6(4) . . . . ?
C17 C16 N2 Fe1 -154.7(3) . . . . ?
C17 C18 C19 C20 1.0(5) . . . . ?
C18 C17 C22 C21 3.9(6) . . . . ?
C18 C19 C20 C21 1.1(5) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C20 C21 C22 C17 -1.9(6) . . . . ?
C22 C17 C18 C19 -3.4(5) . . . . ?
C23 C24 C25 C26 -176.2(4) . . . . ?
C23 C24 C29 C28 176.2(4) . . . . ?
C24 C23 N3 C8 63.2(4) . . . . ?
C24 C23 N3 C10 -59.6(4) . . . . ?
C24 C23 N3 Fe1 -177.4(2) . . . . ?
C24 C25 C26 C27 -0.7(6) . . . . ?
C25 C24 C29 C28 -2.1(5) . . . . ?
C25 C26 C27 C28 -0.8(6) . . . . ?
C26 C27 C28 C29 0.8(6) . . . . ?
C27 C28 C29 C24 0.7(6) . . . . ?
C29 C24 C25 C26 2.1(6) . . . . ?
N1 C1 C2 C3 0.7(6) . . . . ?
N1 C5 C6 N2 40.2(4) . . . . ?
N2 C7 C8 N3 60.7(4) . . . . ?
N2 C16 C17 C18 -105.9(4) . . . . ?
N2 C16 C17 C22 80.5(5) . . . . ?
N3 C10 C11 C12 -154.5(4) . . . . ?
N3 C10 C11 N4 27.4(5) . . . . ?
N3 C23 C24 C25 83.5(4) . . . . ?
N3 C23 C24 C29 -94.8(4) . . . . ?
N4 C11 C12 C13 -2.2(7) . . . . ?

_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_R1_100K
_database_code_depnum_ccdc_archive 'CCDC 2299879'
loop_
_audit_author_name
_audit_author_address
'Xin-Hua Zhao'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-10-08 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H38 B2 Fe N6, C H4 O'
_chemical_formula_sum            'C32 H42 B2 Fe N6 O'
_chemical_formula_weight         604.18
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4661(11)
_cell_length_b                   17.1346(18)
_cell_length_c                   10.1788(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.081(4)
_cell_angle_gamma                90
_cell_volume                     1594.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      26.424
_cell_measurement_theta_min      2.377
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1497 before and 0.1002 after correction.
The Ratio of minimum to maximum transmission is 0.5579.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25933
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.450
_diffrn_reflns_theta_min         2.526
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.05759999999999999
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                6127
_reflns_number_total             6509
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 2732 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.053(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6509
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.034
_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)+(0.0448P)²+0.6197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1092
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 B1-H1A = B1-H1C = B1-H1B
 1.19 with sigma of 0.02
 B2-H2B = B2-H2C
 1.15 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Fe1) = Uanis(N5) = Uanis(Fe1) = Uanis(N6)
4.a Ternary CH refined with riding coordinates:
 C7(H7)
4.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C6(H6A,H6B), C8(H8A,H8B), C23(H23A,H23B), C16(H16A,H16B)
4.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C18(H18), C20(H20), C15(H15), C3(H3), C22(H22), C12(H12), C2(H2),
 C29(H29), C13(H13), C25(H25), C19(H19), C28(H28), C4(H4), C14(H14), C1(H1),
 C26(H26), C27(H27)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C32(H32A,H32B,H32C)
4.e Idealised tetrahedral OH refined as rotating group:
 O1(H1D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.51325(5) 0.43567(3) 0.73591(5) 0.02478(15) Uani 1 1 d . . . . .
N1 N 0.3836(4) 0.47232(18) 0.5505(3) 0.0260(7) Uani 1 1 d . . . . .
N4 N 0.6556(3) 0.40489(18) 0.9202(4) 0.0258(7) Uani 1 1 d . . . . .
N2 N 0.6672(3) 0.4277(2) 0.6128(3) 0.0244(6) Uani 1 1 d . . . . .
N5 N 0.4517(3) 0.32499(19) 0.6959(3) 0.02478(15) Uani 1 1 d . . . . .
N3 N 0.6190(3) 0.54424(17) 0.7980(3) 0.0210(6) Uani 1 1 d . . . . .
N6 N 0.3599(4) 0.46349(18) 0.8273(3) 0.02478(15) Uani 1 1 d . . . . .
C10 C 0.6555(4) 0.5449(2) 0.9495(4) 0.0246(8) Uani 1 1 d . . . . .
H10A H 0.5681 0.5599 0.9798 0.030 Uiso 1 1 calc R U . . .
H10B H 0.7335 0.5837 0.9855 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4391(4) 0.4576(2) 0.4432(4) 0.0248(8) Uani 1 1 d . . . . .
C21 C 0.8508(4) 0.2180(2) 0.4121(4) 0.0287(8) Uani 1 1 d . . . . .
H21 H 0.8000 0.1775 0.3555 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5968(4) 0.6925(2) 0.7976(4) 0.0215(7) Uani 1 1 d . . . . .
C18 C 0.9984(4) 0.3359(2) 0.5791(4) 0.0265(8) Uani 1 1 d . . . . .
H18 H 1.0503 0.3754 0.6376 0.032 Uiso 1 1 calc R U . . .
C20 C 0.9959(4) 0.2344(2) 0.4150(4) 0.0268(8) Uani 1 1 d . . . . .
H20 H 1.0440 0.2059 0.3592 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6965(5) 0.3322(3) 0.9671(5) 0.0307(9) Uani 1 1 d . . . . .
H15 H 0.6610 0.2890 0.9095 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5755(4) 0.4081(2) 0.4749(4) 0.0258(8) Uani 1 1 d . . . . .
H6A H 0.5486 0.3522 0.4709 0.031 Uiso 1 1 calc R U . . .
H6B H 0.6313 0.4179 0.4066 0.031 Uiso 1 1 calc R U . . .
C17 C 0.8517(4) 0.3217(2) 0.5734(4) 0.0255(8) Uani 1 1 d . . . . .
C3 C 0.2393(5) 0.5230(3) 0.2907(4) 0.0356(9) Uani 1 1 d . . . . .
H3 H 0.1900 0.5402 0.2019 0.043 Uiso 1 1 calc R U . . .
C22 C 0.7805(4) 0.2611(2) 0.4921(4) 0.0280(8) Uani 1 1 d . . . . .
H22 H 0.6824 0.2488 0.4912 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7989(5) 0.4558(2) 1.1325(4) 0.0335(9) Uani 1 1 d . . . . .
H12 H 0.8343 0.4998 1.1881 0.040 Uiso 1 1 calc R U . . .
C8 C 0.7569(4) 0.5418(2) 0.7535(4) 0.0238(8) Uani 1 1 d . . . . .
H8A H 0.8304 0.5099 0.8184 0.029 Uiso 1 1 calc R U . . .
H8B H 0.7964 0.5953 0.7539 0.029 Uiso 1 1 calc R U . . .
C30 C 0.4322(5) 0.2596(3) 0.6808(4) 0.0370(10) Uani 1 1 d . . . . .
C2 C 0.1811(4) 0.5367(2) 0.3992(4) 0.0315(9) Uani 1 1 d . . . . .
H2 H 0.0904 0.5632 0.3864 0.038 Uiso 1 1 calc R U . . .
C29 C 0.6820(4) 0.7339(2) 0.7287(4) 0.0260(8) Uani 1 1 d . . . . .
H29 H 0.6938 0.7148 0.6446 0.031 Uiso 1 1 calc R U . . .
O1 O -0.0962(5) 0.6393(3) 0.2105(5) 0.0696(13) Uani 1 1 d . . . . .
H1D H -0.1581 0.6655 0.2377 0.104 Uiso 1 1 calc R U . . .
C13 C 0.8385(5) 0.3805(3) 1.1787(5) 0.0386(10) Uani 1 1 d . . . . .
H13 H 0.9003 0.3721 1.2674 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5764(4) 0.7236(2) 0.9178(4) 0.0284(8) Uani 1 1 d . . . . .
H25 H 0.5156 0.6971 0.9642 0.034 Uiso 1 1 calc R U . . .
C19 C 1.0687(4) 0.2927(2) 0.5000(4) 0.0274(8) Uani 1 1 d . . . . .
H19 H 1.1683 0.3032 0.5042 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5287(4) 0.6155(2) 0.7430(4) 0.0227(8) Uani 1 1 d . . . . .
H23A H 0.5103 0.6158 0.6427 0.027 Uiso 1 1 calc R U . . .
H23B H 0.4328 0.6108 0.7643 0.027 Uiso 1 1 calc R U . . .
C28 C 0.7499(4) 0.8032(2) 0.7821(5) 0.0312(9) Uani 1 1 d . . . . .
H28 H 0.8083 0.8308 0.7346 0.037 Uiso 1 1 calc R U . . .
C7 C 0.7310(4) 0.5077(2) 0.6130(4) 0.0243(8) Uani 1 1 d . . . . .
H7 H 0.6536 0.5405 0.5521 0.029 Uiso 1 1 calc R U . . .
C31 C 0.2764(5) 0.4982(3) 0.8674(4) 0.0397(11) Uani 1 1 d . . . . .
C11 C 0.7065(4) 0.4652(2) 1.0032(4) 0.0272(8) Uani 1 1 d . . . . .
C4 C 0.3718(5) 0.4833(2) 0.3137(4) 0.0304(8) Uani 1 1 d . . . . .
H4 H 0.4154 0.4740 0.2410 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7867(5) 0.3180(3) 1.0939(5) 0.0359(10) Uani 1 1 d . . . . .
H14 H 0.8131 0.2661 1.1230 0.043 Uiso 1 1 calc R U . . .
C1 C 0.2563(4) 0.5113(2) 0.5268(4) 0.0294(8) Uani 1 1 d . . . . .
H1 H 0.2163 0.5219 0.6013 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7769(4) 0.3643(2) 0.6690(4) 0.0262(8) Uani 1 1 d . . . . .
H16A H 0.7268 0.3244 0.7111 0.031 Uiso 1 1 calc R U . . .
H16B H 0.8547 0.3875 0.7430 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8664(5) 0.5142(2) 0.5590(4) 0.0309(9) Uani 1 1 d . . . . .
H9A H 0.9512 0.4928 0.6261 0.046 Uiso 1 1 calc R U . . .
H9B H 0.8844 0.5692 0.5423 0.046 Uiso 1 1 calc R U . . .
H9C H 0.8507 0.4849 0.4737 0.046 Uiso 1 1 calc R U . . .
C26 C 0.6435(5) 0.7925(2) 0.9704(4) 0.0325(9) Uani 1 1 d . . . . .
H26 H 0.6288 0.8131 1.0525 0.039 Uiso 1 1 calc R U . . .
C27 C 0.7328(5) 0.8319(2) 0.9031(4) 0.0316(9) Uani 1 1 d . . . . .
H27 H 0.7817 0.8784 0.9406 0.038 Uiso 1 1 calc R U . . .
C32 C -0.0165(8) 0.6895(4) 0.1444(8) 0.075(2) Uani 1 1 d . . . . .
H32A H -0.0090 0.6654 0.0592 0.113 Uiso 1 1 calc R U . . .
H32B H 0.0819 0.6980 0.2038 0.113 Uiso 1 1 calc R U . . .
H32C H -0.0674 0.7396 0.1246 0.113 Uiso 1 1 calc R U . . .
B2 B 0.1655(6) 0.5555(5) 0.9160(6) 0.0523(16) Uani 1 1 d D . . . .
B1 B 0.4101(7) 0.1682(4) 0.6616(6) 0.0448(13) Uani 1 1 d D . . . .
H2A H 0.115(6) 0.594(3) 0.823(6) 0.052(15) Uiso 1 1 d . . . . .
H1A H 0.433(7) 0.145(4) 0.772(4) 0.071(19) Uiso 1 1 d D . . . .
H2B H 0.236(6) 0.593(3) 1.000(5) 0.068(19) Uiso 1 1 d D . . . .
H1B H 0.498(7) 0.148(4) 0.604(7) 0.10(2) Uiso 1 1 d D . . . .
H1C H 0.289(4) 0.147(3) 0.612(5) 0.057(16) Uiso 1 1 d D . . . .
H2C H 0.085(7) 0.517(4) 0.952(8) 0.10(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.063(3) . ?
Fe1 N4 2.073(3) . ?
Fe1 N2 2.159(3) . ?
Fe1 N5 1.995(3) . ?
Fe1 N3 2.129(3) . ?
Fe1 N6 1.976(3) . ?
N1 C5 1.354(5) . ?
N1 C1 1.343(5) . ?
N4 C15 1.353(5) . ?
N4 C11 1.342(5) . ?
N2 C6 1.484(5) . ?
N2 C7 1.497(5) . ?
N2 C16 1.509(5) . ?
N5 C30 1.140(6) . ?
N3 C10 1.490(5) . ?
N3 C8 1.489(4) . ?
N3 C23 1.511(5) . ?
N6 C31 1.146(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.504(5) . ?
C5 C6 1.508(5) . ?
C5 C4 1.378(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.395(5) . ?
C21 C22 1.389(5) . ?
C24 C29 1.393(5) . ?
C24 C25 1.393(5) . ?
C24 C23 1.510(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.396(5) . ?
C18 C19 1.386(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.382(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.371(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C17 C22 1.389(6) . ?
C17 C16 1.528(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.377(6) . ?
C3 C4 1.392(6) . ?
C22 H22 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.391(6) . ?
C12 C11 1.387(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.504(6) . ?
C30 B1 1.585(8) . ?
C2 H2 0.9500 . ?
C2 C1 1.378(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.391(5) . ?
O1 H1D 0.8400 . ?
O1 C32 1.424(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(6) . ?
C19 H19 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C27 1.374(6) . ?
C7 H7 1.0000 . ?
C7 C9 1.525(5) . ?
C31 B2 1.606(9) . ?
C4 H4 0.9500 . ?
C14 H14 0.9500 . ?
C1 H1 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.394(6) . ?
C27 H27 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B2 H2A 1.15(6) . ?
B2 H2B 1.14(3) . ?
B2 H2C 1.14(3) . ?
B1 H1A 1.16(3) . ?
B1 H1B 1.19(3) . ?
B1 H1C 1.18(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 Fe1 N4 175.60(13) . . ?
N1 Fe1 N2 79.59(12) . . ?
N1 Fe1 N3 97.32(12) . . ?
N4 Fe1 N2 97.53(12) . . ?
N4 Fe1 N3 78.99(12) . . ?
N5 Fe1 N1 91.73(13) . . ?
N5 Fe1 N4 91.68(13) . . ?
N5 Fe1 N2 91.56(13) . . ?
N5 Fe1 N3 168.86(12) . . ?
N3 Fe1 N2 83.74(12) . . ?
N6 Fe1 N1 91.27(13) . . ?
N6 Fe1 N4 91.11(12) . . ?
N6 Fe1 N2 167.98(12) . . ?
N6 Fe1 N5 96.54(13) . . ?
N6 Fe1 N3 89.77(12) . . ?
C5 N1 Fe1 114.7(3) . . ?
C1 N1 Fe1 127.5(3) . . ?
C1 N1 C5 117.7(3) . . ?
C15 N4 Fe1 127.8(3) . . ?
C11 N4 Fe1 114.6(2) . . ?
C11 N4 C15 117.6(4) . . ?
C6 N2 Fe1 104.2(2) . . ?
C6 N2 C7 110.1(3) . . ?
C6 N2 C16 111.8(3) . . ?
C7 N2 Fe1 105.9(2) . . ?
C7 N2 C16 114.9(3) . . ?
C16 N2 Fe1 109.1(2) . . ?
C30 N5 Fe1 172.3(3) . . ?
C10 N3 Fe1 106.1(2) . . ?
C10 N3 C23 109.5(3) . . ?
C8 N3 Fe1 105.5(2) . . ?
C8 N3 C10 109.2(3) . . ?
C8 N3 C23 111.5(3) . . ?
C23 N3 Fe1 114.7(2) . . ?
C31 N6 Fe1 162.3(3) . . ?
N3 C10 H10A 109.7 . . ?
N3 C10 H10B 109.7 . . ?
N3 C10 C11 109.6(3) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
N1 C5 C6 115.0(3) . . ?
N1 C5 C4 122.2(3) . . ?
C4 C5 C6 122.8(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C29 C24 C25 118.6(3) . . ?
C29 C24 C23 120.5(3) . . ?
C25 C24 C23 120.9(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.4(4) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 C21 119.1(4) . . ?
C19 C20 H20 120.4 . . ?
N4 C15 H15 118.4 . . ?
N4 C15 C14 123.1(4) . . ?
C14 C15 H15 118.4 . . ?
N2 C6 C5 109.5(3) . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C18 C17 C16 120.7(4) . . ?
C22 C17 C18 118.5(4) . . ?
C22 C17 C16 120.2(3) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(4) . . ?
C4 C3 H3 120.7 . . ?
C21 C22 H22 119.5 . . ?
C17 C22 C21 121.0(4) . . ?
C17 C22 H22 119.5 . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.5(4) . . ?
N3 C8 H8A 109.4 . . ?
N3 C8 H8B 109.4 . . ?
N3 C8 C7 111.2(3) . . ?
H8A C8 H8B 108.0 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
N5 C30 B1 178.3(5) . . ?
C3 C2 H2 120.5 . . ?
C3 C2 C1 119.0(4) . . ?
C1 C2 H2 120.5 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.5(4) . . ?
C28 C29 H29 119.8 . . ?
C32 O1 H1D 109.5 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.5 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19 119.6 . . ?
N3 C23 H23A 108.5 . . ?
N3 C23 H23B 108.5 . . ?
C24 C23 N3 115.1(3) . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
N2 C7 C8 108.8(3) . . ?
N2 C7 H7 106.5 . . ?
N2 C7 C9 116.3(3) . . ?
C8 C7 H7 106.5 . . ?
C8 C7 C9 111.7(3) . . ?
C9 C7 H7 106.5 . . ?
N6 C31 B2 173.5(5) . . ?
N4 C11 C10 116.2(3) . . ?
N4 C11 C12 122.9(4) . . ?
C12 C11 C10 120.9(4) . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C15 C14 C13 118.9(4) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
N1 C1 C2 123.1(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
N2 C16 C17 119.3(3) . . ?
N2 C16 H16A 107.5 . . ?
N2 C16 H16B 107.5 . . ?
C17 C16 H16A 107.5 . . ?
C17 C16 H16B 107.5 . . ?
H16A C16 H16B 107.0 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
O1 C32 H32A 109.5 . . ?
O1 C32 H32B 109.5 . . ?
O1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 B2 H2A 105(3) . . ?
C31 B2 H2B 106(3) . . ?
C31 B2 H2C 107(4) . . ?
H2A B2 H2B 109(4) . . ?
H2A B2 H2C 115(5) . . ?
H2B B2 H2C 113(5) . . ?
C30 B1 H1A 104(3) . . ?
C30 B1 H1B 106(4) . . ?
C30 B1 H1C 116(3) . . ?
H1A B1 H1B 114(5) . . ?
H1A B1 H1C 103(4) . . ?
H1B B1 H1C 115(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C5 C6 7.5(4) . . . . ?
Fe1 N1 C5 C4 -175.1(3) . . . . ?
Fe1 N1 C1 C2 176.7(3) . . . . ?
Fe1 N4 C15 C14 -176.9(3) . . . . ?
Fe1 N4 C11 C10 -1.1(4) . . . . ?
Fe1 N4 C11 C12 177.8(3) . . . . ?
Fe1 N2 C6 C5 43.5(3) . . . . ?
Fe1 N2 C7 C8 40.1(3) . . . . ?
Fe1 N2 C7 C9 167.3(3) . . . . ?
Fe1 N2 C16 C17 152.9(3) . . . . ?
Fe1 N3 C10 C11 39.6(3) . . . . ?
Fe1 N3 C8 C7 42.2(3) . . . . ?
Fe1 N3 C23 C24 174.2(2) . . . . ?
N1 C5 C6 N2 -35.9(4) . . . . ?
N1 C5 C4 C3 -2.7(6) . . . . ?
N4 C15 C14 C13 0.2(6) . . . . ?
N3 C10 C11 N4 -26.9(5) . . . . ?
N3 C10 C11 C12 154.2(4) . . . . ?
N3 C8 C7 N2 -57.4(4) . . . . ?
N3 C8 C7 C9 172.8(3) . . . . ?
C10 N3 C8 C7 156.0(3) . . . . ?
C10 N3 C23 C24 55.0(4) . . . . ?
C5 N1 C1 C2 -0.1(6) . . . . ?
C21 C20 C19 C18 -1.7(6) . . . . ?
C24 C29 C28 C27 -0.5(6) . . . . ?
C24 C25 C26 C27 0.1(6) . . . . ?
C18 C17 C22 C21 -3.6(6) . . . . ?
C18 C17 C16 N2 107.0(4) . . . . ?
C20 C21 C22 C17 1.4(6) . . . . ?
C15 N4 C11 C10 -178.3(3) . . . . ?
C15 N4 C11 C12 0.6(6) . . . . ?
C6 N2 C7 C8 152.2(3) . . . . ?
C6 N2 C7 C9 -80.6(4) . . . . ?
C6 N2 C16 C17 38.1(5) . . . . ?
C6 C5 C4 C3 174.5(4) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C3 C2 C1 N1 -1.2(6) . . . . ?
C22 C21 C20 C19 1.2(6) . . . . ?
C22 C17 C16 N2 -81.5(5) . . . . ?
C12 C13 C14 C15 -0.7(7) . . . . ?
C8 N3 C10 C11 -73.7(4) . . . . ?
C8 N3 C23 C24 -66.0(4) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C29 C24 C25 C26 -2.4(6) . . . . ?
C29 C24 C23 N3 92.7(4) . . . . ?
C29 C28 C27 C26 -1.9(6) . . . . ?
C13 C12 C11 N4 -1.0(6) . . . . ?
C13 C12 C11 C10 177.8(4) . . . . ?
C25 C24 C29 C28 2.6(5) . . . . ?
C25 C24 C23 N3 -87.1(4) . . . . ?
C25 C26 C27 C28 2.1(6) . . . . ?
C19 C18 C17 C22 3.1(6) . . . . ?
C19 C18 C17 C16 174.8(3) . . . . ?
C23 N3 C10 C11 163.9(3) . . . . ?
C23 N3 C8 C7 -82.9(4) . . . . ?
C23 C24 C29 C28 -177.2(4) . . . . ?
C23 C24 C25 C26 177.4(4) . . . . ?
C7 N2 C6 C5 -69.7(4) . . . . ?
C7 N2 C16 C17 -88.4(4) . . . . ?
C11 N4 C15 C14 -0.1(6) . . . . ?
C11 C12 C13 C14 1.1(7) . . . . ?
C4 C5 C6 N2 146.8(4) . . . . ?
C4 C3 C2 C1 0.6(6) . . . . ?
C1 N1 C5 C6 -175.3(3) . . . . ?
C1 N1 C5 C4 2.1(5) . . . . ?
C16 N2 C6 C5 161.2(3) . . . . ?
C16 N2 C7 C8 -80.5(4) . . . . ?
C16 N2 C7 C9 46.7(5) . . . . ?
C16 C17 C22 C21 -175.3(4) . . . . ?


# start Validation Reply Form
_vrf_PLAT987_R1_100K             
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement 
RESPONSE: This alert may be caused by the low quality of data.
The absolute structure of molecule is further supported by the 
Circular dichroism (CD) measurement.
;
_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_R1d_200K
_database_code_depnum_ccdc_archive 'CCDC 2299884'
loop_
_audit_author_name
_audit_author_address
'Xin-Hua Zhao'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-10-08 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H38 B2 Fe N6'
_chemical_formula_sum            'C31 H38 B2 Fe N6'
_chemical_formula_weight         572.14
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.5230(4)
_cell_length_b                   16.9648(9)
_cell_length_c                   10.3037(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.7050(10)
_cell_angle_gamma                90
_cell_volume                     1602.48(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8362
_cell_measurement_temperature    199.99
_cell_measurement_theta_max      26.294
_cell_measurement_theta_min      2.547
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0867 before and 0.0699 after correction.
The Ratio of minimum to maximum transmission is 0.8951.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24206
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.471
_diffrn_reflns_theta_min         2.525
_diffrn_ambient_temperature      199.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                5384
_reflns_number_total             6535
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 2276 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6535
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+0.1766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-H1B = B1-H1A = B1-H1C
 1.19 with sigma of 0.02
 B2-H2A = B2-H2C = B2-H2B
 1.19 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C16(H16A,H16B), C23(H23A,H23B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
B1 B 0.3872(11) 0.1594(4) 0.6925(9) 0.086(3) Uani 1 1 d D . . . .
H1A H 0.469(5) 0.128(3) 0.785(4) 0.069(15) Uiso 1 1 d D . . . .
H1B H 0.391(9) 0.145(5) 0.583(4) 0.15(3) Uiso 1 1 d D . . . .
H1C H 0.272(6) 0.138(6) 0.703(10) 0.20(4) Uiso 1 1 d D . . . .
B2 B 0.1547(6) 0.5837(4) 0.9214(6) 0.0534(14) Uani 1 1 d D . . . .
H2A H 0.089(4) 0.610(3) 0.817(3) 0.061(14) Uiso 1 1 d D . . . .
H2B H 0.229(5) 0.625(3) 1.004(4) 0.079(17) Uiso 1 1 d D . . . .
H2C H 0.067(4) 0.552(3) 0.962(5) 0.072(15) Uiso 1 1 d D . . . .
C1 C 0.2363(4) 0.5163(2) 0.5230(4) 0.0410(10) Uani 1 1 d . . . . .
H1 H 0.1904 0.5249 0.5929 0.049 Uiso 1 1 calc R U . . .
C2 C 0.1715(5) 0.5462(3) 0.3969(5) 0.0516(12) Uani 1 1 d . . . . .
H2 H 0.0822 0.5745 0.3800 0.062 Uiso 1 1 calc R U . . .
C3 C 0.2381(5) 0.5343(3) 0.2967(5) 0.0556(12) Uani 1 1 d . . . . .
H3 H 0.1961 0.5550 0.2091 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3667(5) 0.4922(3) 0.3231(4) 0.0497(11) Uani 1 1 d . . . . .
H4 H 0.4144 0.4839 0.2543 0.060 Uiso 1 1 calc R U . . .
C5 C 0.4254(4) 0.4622(2) 0.4513(4) 0.0358(9) Uani 1 1 d . . . . .
C6 C 0.5588(4) 0.4106(2) 0.4859(4) 0.0386(9) Uani 1 1 d . . . . .
H6A H 0.5288 0.3546 0.4820 0.046 Uiso 1 1 calc R U . . .
H6B H 0.6147 0.4188 0.4188 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7195(4) 0.5091(2) 0.6256(4) 0.0326(9) Uani 1 1 d . . . . .
H7 H 0.6430 0.5434 0.5665 0.039 Uiso 1 1 calc R U . . .
C8 C 0.7505(4) 0.5429(2) 0.7667(4) 0.0315(8) Uani 1 1 d . . . . .
H8A H 0.8197 0.5079 0.8301 0.038 Uiso 1 1 calc R U . . .
H8B H 0.7975 0.5951 0.7686 0.038 Uiso 1 1 calc R U . . .
C9 C 0.8534(4) 0.5153(3) 0.5724(5) 0.0439(10) Uani 1 1 d . . . . .
H9A H 0.9378 0.4925 0.6382 0.066 Uiso 1 1 calc R U . . .
H9B H 0.8727 0.5708 0.5576 0.066 Uiso 1 1 calc R U . . .
H9C H 0.8358 0.4865 0.4870 0.066 Uiso 1 1 calc R U . . .
C10 C 0.6534(4) 0.5532(2) 0.9615(4) 0.0354(9) Uani 1 1 d . . . . .
H10A H 0.5671 0.5702 0.9903 0.043 Uiso 1 1 calc R U . . .
H10B H 0.7324 0.5919 0.9963 0.043 Uiso 1 1 calc R U . . .
C11 C 0.7022(4) 0.4731(2) 1.0210(4) 0.0349(8) Uani 1 1 d . . . . .
C12 C 0.7941(5) 0.4658(3) 1.1493(4) 0.0495(11) Uani 1 1 d . . . . .
H12 H 0.8279 0.5113 1.2022 0.059 Uiso 1 1 calc R U . . .
C13 C 0.8363(6) 0.3919(3) 1.2000(5) 0.0588(14) Uani 1 1 d . . . . .
H13 H 0.8996 0.3859 1.2881 0.071 Uiso 1 1 calc R U . . .
C14 C 0.7853(5) 0.3263(3) 1.1210(5) 0.0521(12) Uani 1 1 d . . . . .
H14 H 0.8140 0.2746 1.1530 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6909(4) 0.3382(2) 0.9936(4) 0.0388(10) Uani 1 1 d . . . . .
H15 H 0.6546 0.2936 0.9392 0.047 Uiso 1 1 calc R U . . .
C16 C 0.7583(4) 0.3633(2) 0.6787(4) 0.0368(10) Uani 1 1 d . . . . .
H16A H 0.7040 0.3227 0.7144 0.044 Uiso 1 1 calc R U . . .
H16B H 0.8334 0.3849 0.7567 0.044 Uiso 1 1 calc R U . . .
C17 C 0.8380(4) 0.3214(2) 0.5891(4) 0.0339(9) Uani 1 1 d . . . . .
C18 C 0.9853(4) 0.3345(3) 0.6017(4) 0.0414(10) Uani 1 1 d . . . . .
H18 H 1.0367 0.3724 0.6646 0.050 Uiso 1 1 calc R U . . .
C19 C 1.0579(4) 0.2933(3) 0.5241(5) 0.0467(11) Uani 1 1 d . . . . .
H19 H 1.1583 0.3034 0.5335 0.056 Uiso 1 1 calc R U . . .
C20 C 0.9858(4) 0.2377(3) 0.4333(4) 0.0412(9) Uani 1 1 d . . . . .
H20 H 1.0357 0.2098 0.3793 0.049 Uiso 1 1 calc R U . . .
C21 C 0.8407(4) 0.2229(2) 0.4210(4) 0.0418(9) Uani 1 1 d . . . . .
H21 H 0.7898 0.1848 0.3582 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7689(4) 0.2637(2) 0.5004(4) 0.0395(10) Uani 1 1 d . . . . .
H22 H 0.6698 0.2517 0.4936 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5319(4) 0.6243(2) 0.7556(4) 0.0340(9) Uani 1 1 d . . . . .
H23A H 0.4393 0.6243 0.7819 0.041 Uiso 1 1 calc R U . . .
H23B H 0.5068 0.6214 0.6560 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6088(4) 0.7015(2) 0.7993(4) 0.0323(9) Uani 1 1 d . . . . .
C25 C 0.6068(5) 0.7368(3) 0.9215(4) 0.0453(10) Uani 1 1 d . . . . .
H25 H 0.5508 0.7134 0.9748 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6839(6) 0.8045(3) 0.9660(5) 0.0552(12) Uani 1 1 d . . . . .
H26 H 0.6820 0.8273 1.0497 0.066 Uiso 1 1 calc R U . . .
C27 C 0.7642(5) 0.8393(3) 0.8884(5) 0.0553(12) Uani 1 1 d . . . . .
H27 H 0.8187 0.8858 0.9192 0.066 Uiso 1 1 calc R U . . .
C28 C 0.7653(5) 0.8067(2) 0.7659(5) 0.0505(11) Uani 1 1 d . . . . .
H28 H 0.8195 0.8311 0.7119 0.061 Uiso 1 1 calc R U . . .
C29 C 0.6877(4) 0.7386(2) 0.7220(4) 0.0393(9) Uani 1 1 d . . . . .
H29 H 0.6883 0.7168 0.6372 0.047 Uiso 1 1 calc R U . . .
C30 C 0.4141(4) 0.2516(3) 0.7082(4) 0.0423(10) Uani 1 1 d . . . . .
C31 C 0.2546(4) 0.5194(3) 0.8771(4) 0.0373(10) Uani 1 1 d . . . . .
Fe1 Fe 0.49173(5) 0.43756(4) 0.75101(5) 0.02985(14) Uani 1 1 d . . . . .
N1 N 0.3618(3) 0.4755(2) 0.5515(3) 0.0337(7) Uani 1 1 d . . . . .
N2 N 0.6533(3) 0.4289(2) 0.6228(3) 0.0313(7) Uani 1 1 d . . . . .
N3 N 0.6163(3) 0.55169(18) 0.8124(3) 0.0290(7) Uani 1 1 d . . . . .
N4 N 0.6492(3) 0.41005(18) 0.9446(3) 0.0336(8) Uani 1 1 d . . . . .
N5 N 0.4334(4) 0.3181(2) 0.7191(4) 0.0412(8) Uani 1 1 d . . . . .
N6 N 0.3288(4) 0.4773(2) 0.8404(4) 0.0432(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 H1A 1.18(3) . ?
B1 H1B 1.16(3) . ?
B1 H1C 1.19(3) . ?
B1 C30 1.585(8) . ?
B2 H2A 1.17(3) . ?
B2 H2B 1.18(3) . ?
B2 H2C 1.16(3) . ?
B2 C31 1.593(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(6) . ?
C1 N1 1.343(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.366(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(5) . ?
C5 C6 1.504(5) . ?
C5 N1 1.349(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N2 1.486(5) . ?
C7 H7 1.0000 . ?
C7 C8 1.516(5) . ?
C7 C9 1.522(5) . ?
C7 N2 1.496(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N3 1.484(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.511(5) . ?
C10 N3 1.481(5) . ?
C11 C12 1.380(6) . ?
C11 N4 1.342(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(6) . ?
C15 H15 0.9500 . ?
C15 N4 1.337(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.521(5) . ?
C16 N2 1.503(5) . ?
C17 C18 1.391(5) . ?
C17 C22 1.378(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(6) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.507(6) . ?
C23 N3 1.501(5) . ?
C24 C25 1.399(6) . ?
C24 C29 1.386(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.374(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(6) . ?
C29 H29 0.9500 . ?
C30 N5 1.143(5) . ?
C31 N6 1.140(5) . ?
Fe1 N1 2.190(3) . ?
Fe1 N2 2.287(3) . ?
Fe1 N3 2.269(3) . ?
Fe1 N4 2.197(3) . ?
Fe1 N5 2.104(4) . ?
Fe1 N6 2.118(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A B1 H1B 120(5) . . ?
H1A B1 H1C 102(6) . . ?
H1B B1 H1C 107(6) . . ?
C30 B1 H1A 108(3) . . ?
C30 B1 H1B 105(4) . . ?
C30 B1 H1C 115(5) . . ?
H2A B2 H2B 121(4) . . ?
H2A B2 H2C 104(3) . . ?
H2B B2 H2C 111(4) . . ?
C31 B2 H2A 102(2) . . ?
C31 B2 H2B 109(3) . . ?
C31 B2 H2C 109(3) . . ?
C2 C1 H1 118.6 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 122.5(4) . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C6 116.2(3) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N2 C6 C5 111.1(3) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C8 C7 H7 106.5 . . ?
C8 C7 C9 110.8(3) . . ?
C9 C7 H7 106.5 . . ?
N2 C7 H7 106.5 . . ?
N2 C7 C8 109.5(3) . . ?
N2 C7 C9 116.5(3) . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
N3 C8 C7 112.4(3) . . ?
N3 C8 H8A 109.1 . . ?
N3 C8 H8B 109.1 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
N3 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
N3 C10 C11 111.5(3) . . ?
C12 C11 C10 121.0(4) . . ?
N4 C11 C10 116.9(3) . . ?
N4 C11 C12 122.1(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 118.1(4) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 H15 118.7 . . ?
N4 C15 C14 122.7(4) . . ?
N4 C15 H15 118.7 . . ?
H16A C16 H16B 106.9 . . ?
C17 C16 H16A 107.3 . . ?
C17 C16 H16B 107.3 . . ?
N2 C16 H16A 107.3 . . ?
N2 C16 H16B 107.3 . . ?
N2 C16 C17 120.2(3) . . ?
C18 C17 C16 121.6(4) . . ?
C22 C17 C16 120.5(4) . . ?
C22 C17 C18 117.6(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.5(4) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(4) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 121.6(4) . . ?
C17 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
N3 C23 H23A 108.4 . . ?
N3 C23 H23B 108.4 . . ?
N3 C23 C24 115.5(3) . . ?
C25 C24 C23 121.1(4) . . ?
C29 C24 C23 121.2(4) . . ?
C29 C24 C25 117.7(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.1(4) . . ?
C28 C29 H29 119.4 . . ?
N5 C30 B1 179.8(6) . . ?
N6 C31 B2 175.4(5) . . ?
N1 Fe1 N2 76.94(11) . . ?
N1 Fe1 N3 97.50(12) . . ?
N1 Fe1 N4 171.21(13) . . ?
N3 Fe1 N2 80.38(11) . . ?
N4 Fe1 N2 96.32(11) . . ?
N4 Fe1 N3 75.60(11) . . ?
N5 Fe1 N1 94.50(13) . . ?
N5 Fe1 N2 92.21(14) . . ?
N5 Fe1 N3 164.06(12) . . ?
N5 Fe1 N4 91.36(13) . . ?
N5 Fe1 N6 100.41(14) . . ?
N6 Fe1 N1 91.18(13) . . ?
N6 Fe1 N2 163.35(12) . . ?
N6 Fe1 N3 89.82(13) . . ?
N6 Fe1 N4 94.21(13) . . ?
C1 N1 C5 118.4(3) . . ?
C1 N1 Fe1 126.9(3) . . ?
C5 N1 Fe1 114.4(2) . . ?
C6 N2 C7 110.6(3) . . ?
C6 N2 C16 112.2(3) . . ?
C6 N2 Fe1 103.4(2) . . ?
C7 N2 C16 115.6(3) . . ?
C7 N2 Fe1 106.1(2) . . ?
C16 N2 Fe1 108.0(2) . . ?
C8 N3 C23 112.0(3) . . ?
C8 N3 Fe1 104.9(2) . . ?
C10 N3 C8 110.3(3) . . ?
C10 N3 C23 110.0(3) . . ?
C10 N3 Fe1 105.3(2) . . ?
C23 N3 Fe1 114.1(2) . . ?
C11 N4 Fe1 114.8(2) . . ?
C15 N4 C11 118.5(3) . . ?
C15 N4 Fe1 126.6(3) . . ?
C30 N5 Fe1 173.9(3) . . ?
C31 N6 Fe1 159.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.8(7) . . . . ?
C2 C1 N1 C5 -1.2(6) . . . . ?
C2 C1 N1 Fe1 171.6(3) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C3 C4 C5 C6 175.3(4) . . . . ?
C3 C4 C5 N1 -2.2(6) . . . . ?
C4 C5 C6 N2 142.0(4) . . . . ?
C4 C5 N1 C1 2.5(6) . . . . ?
C4 C5 N1 Fe1 -171.2(3) . . . . ?
C5 C6 N2 C7 -68.1(4) . . . . ?
C5 C6 N2 C16 161.2(3) . . . . ?
C5 C6 N2 Fe1 45.1(3) . . . . ?
C6 C5 N1 C1 -175.1(3) . . . . ?
C6 C5 N1 Fe1 11.2(4) . . . . ?
C7 C8 N3 C10 157.2(3) . . . . ?
C7 C8 N3 C23 -79.9(4) . . . . ?
C7 C8 N3 Fe1 44.3(3) . . . . ?
C8 C7 N2 C6 152.5(3) . . . . ?
C8 C7 N2 C16 -78.6(4) . . . . ?
C8 C7 N2 Fe1 41.0(3) . . . . ?
C9 C7 C8 N3 169.4(3) . . . . ?
C9 C7 N2 C6 -80.8(4) . . . . ?
C9 C7 N2 C16 48.1(4) . . . . ?
C9 C7 N2 Fe1 167.7(3) . . . . ?
C10 C11 C12 C13 -179.9(4) . . . . ?
C10 C11 N4 C15 179.5(4) . . . . ?
C10 C11 N4 Fe1 -3.1(4) . . . . ?
C11 C10 N3 C8 -70.9(4) . . . . ?
C11 C10 N3 C23 165.0(3) . . . . ?
C11 C10 N3 Fe1 41.6(4) . . . . ?
C11 C12 C13 C14 -0.1(8) . . . . ?
C12 C11 N4 C15 -2.1(6) . . . . ?
C12 C11 N4 Fe1 175.3(3) . . . . ?
C12 C13 C14 C15 -1.0(8) . . . . ?
C13 C14 C15 N4 0.7(8) . . . . ?
C14 C15 N4 C11 0.9(7) . . . . ?
C14 C15 N4 Fe1 -176.2(3) . . . . ?
C16 C17 C18 C19 176.9(4) . . . . ?
C16 C17 C22 C21 -177.8(4) . . . . ?
C17 C16 N2 C6 42.3(5) . . . . ?
C17 C16 N2 C7 -85.7(4) . . . . ?
C17 C16 N2 Fe1 155.7(3) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C18 C17 C22 C21 -3.4(6) . . . . ?
C18 C19 C20 C21 -0.6(6) . . . . ?
C19 C20 C21 C22 -0.3(6) . . . . ?
C20 C21 C22 C17 2.3(7) . . . . ?
C22 C17 C18 C19 2.5(6) . . . . ?
C23 C24 C25 C26 176.0(4) . . . . ?
C23 C24 C29 C28 -176.0(4) . . . . ?
C24 C23 N3 C8 -63.7(4) . . . . ?
C24 C23 N3 C10 59.3(4) . . . . ?
C24 C23 N3 Fe1 177.4(3) . . . . ?
C24 C25 C26 C27 0.7(7) . . . . ?
C25 C24 C29 C28 2.1(6) . . . . ?
C25 C26 C27 C28 0.8(7) . . . . ?
C26 C27 C28 C29 -0.9(7) . . . . ?
C27 C28 C29 C24 -0.6(7) . . . . ?
C29 C24 C25 C26 -2.1(6) . . . . ?
N1 C1 C2 C3 -0.4(7) . . . . ?
N1 C5 C6 N2 -40.4(5) . . . . ?
N2 C7 C8 N3 -60.8(4) . . . . ?
N2 C16 C17 C18 106.0(5) . . . . ?
N2 C16 C17 C22 -79.8(5) . . . . ?
N3 C10 C11 C12 153.8(4) . . . . ?
N3 C10 C11 N4 -27.7(5) . . . . ?
N3 C23 C24 C25 -83.7(5) . . . . ?
N3 C23 C24 C29 94.3(4) . . . . ?
N4 C11 C12 C13 1.7(7) . . . . ?

_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_S1_re_100K
_database_code_depnum_ccdc_archive 'CCDC 2299885'
loop_
_audit_author_name
_audit_author_address
'Xin-Hua Zhao'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-10-08 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H38 B2 Fe N6, C H4 O'
_chemical_formula_sum            'C32 H42 B2 Fe N6 O'
_chemical_formula_weight         604.18
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.472(2)
_cell_length_b                   17.103(4)
_cell_length_c                   10.189(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.219(11)
_cell_angle_gamma                90
_cell_volume                     1592.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3925
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      24.316
_cell_measurement_theta_min      2.382
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1386 before and 0.0811 after correction.
The Ratio of minimum to maximum transmission is 0.8144.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16736
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.731
_diffrn_reflns_theta_max         24.731
_diffrn_reflns_theta_min         2.382
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                4447
_reflns_number_total             5370
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 1622 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5370
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.086
_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)+(0.0303P)²+0.5891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C30, N6
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C30 \\sim N6: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
Uanis(C30) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(Fe1) = Uanis(N6)
4.a Ternary CH refined with riding coordinates:
 C6(H6)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C15(H15A,H15B), C22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C31(H31A,H31B,H31C)
4.e Idealised tetrahedral OH refined as rotating group:
 O1(H1D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
B1 B 0.5916(12) 0.8329(6) 0.3366(10) 0.043(2) Uani 1 1 d . . . . .
H1A H 0.567(8) 0.859(4) 0.239(8) 0.06(2) Uiso 1 1 d . . . . .
H1B H 0.715(9) 0.844(4) 0.397(8) 0.07(3) Uiso 1 1 d . . . . .
H1C H 0.515(10) 0.853(5) 0.398(9) 0.08(3) Uiso 1 1 d . . . . .
B2 B 0.8330(10) 0.4436(7) 0.0843(9) 0.042(3) Uani 1 1 d . . . . .
H2A H 0.772(8) 0.403(4) 0.007(8) 0.05(2) Uiso 1 1 d . . . . .
H2B H 0.894(8) 0.404(4) 0.163(8) 0.05(2) Uiso 1 1 d . . . . .
H2C H 0.904(9) 0.479(5) 0.048(8) 0.08(3) Uiso 1 1 d . . . . .
C00E C 0.5593(7) 0.5436(3) 0.5557(6) 0.0188(15) Uani 1 1 d . . . . .
C1 C 0.7430(7) 0.4895(3) 0.4733(6) 0.0200(15) Uani 1 1 d . . . . .
H1 H 0.7833 0.4790 0.3990 0.024 Uiso 1 1 calc R U . . .
C2 C 0.8190(7) 0.4636(4) 0.6028(6) 0.0248(15) Uani 1 1 d . . . . .
H2 H 0.9101 0.4373 0.6168 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7582(7) 0.4771(4) 0.7092(6) 0.0308(17) Uani 1 1 d . . . . .
H3 H 0.8056 0.4590 0.7979 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6274(7) 0.5175(4) 0.6860(6) 0.0250(15) Uani 1 1 d . . . . .
H4 H 0.5844 0.5273 0.7588 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4256(7) 0.5927(3) 0.5233(6) 0.0194(15) Uani 1 1 d . . . . .
H5A H 0.4533 0.6486 0.5271 0.023 Uiso 1 1 calc R U . . .
H5B H 0.3698 0.5835 0.5915 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2695(7) 0.4928(4) 0.3868(6) 0.0190(15) Uani 1 1 d . . . . .
H6 H 0.3465 0.4599 0.4482 0.023 Uiso 1 1 calc R U . . .
C7 C 0.2433(6) 0.4592(3) 0.2440(6) 0.0158(13) Uani 1 1 d . . . . .
H7A H 0.2021 0.4059 0.2420 0.019 Uiso 1 1 calc R U . . .
H7B H 0.1710 0.4921 0.1795 0.019 Uiso 1 1 calc R U . . .
C8 C 0.1331(7) 0.4873(4) 0.4387(7) 0.0263(17) Uani 1 1 d . . . . .
H8A H 0.0493 0.5091 0.3707 0.039 Uiso 1 1 calc R U . . .
H8B H 0.1483 0.5168 0.5237 0.039 Uiso 1 1 calc R U . . .
H8C H 0.1137 0.4323 0.4553 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3448(7) 0.4551(4) 0.0484(6) 0.0183(15) Uani 1 1 d . . . . .
H9A H 0.2669 0.4163 0.0119 0.022 Uiso 1 1 calc R U . . .
H9B H 0.4326 0.4401 0.0188 0.022 Uiso 1 1 calc R U . . .
C10 C 0.2936(7) 0.5358(3) -0.0054(6) 0.0203(15) Uani 1 1 d . . . . .
C11 C 0.2005(7) 0.5443(3) -0.1344(6) 0.0267(17) Uani 1 1 d . . . . .
H11 H 0.1639 0.4999 -0.1888 0.032 Uiso 1 1 calc R U . . .
C12 C 0.1620(8) 0.6201(4) -0.1821(7) 0.0347(19) Uani 1 1 d . . . . .
H12 H 0.1012 0.6284 -0.2713 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2139(7) 0.6826(4) -0.0974(6) 0.0254(16) Uani 1 1 d . . . . .
H13 H 0.1879 0.7346 -0.1267 0.030 Uiso 1 1 calc R U . . .
C14 C 0.3045(7) 0.6682(4) 0.0308(7) 0.0227(17) Uani 1 1 d . . . . .
H14 H 0.3392 0.7115 0.0888 0.027 Uiso 1 1 calc R U . . .
C15 C 0.2240(7) 0.6375(3) 0.3292(6) 0.0177(15) Uani 1 1 d . . . . .
H15A H 0.1471 0.6148 0.2535 0.021 Uiso 1 1 calc R U . . .
H15B H 0.2753 0.6778 0.2893 0.021 Uiso 1 1 calc R U . . .
C16 C 0.1471(6) 0.6794(4) 0.4240(6) 0.0152(14) Uani 1 1 d . . . . .
C17 C 0.0024(7) 0.6660(4) 0.4189(6) 0.0204(15) Uani 1 1 d . . . . .
H17 H -0.0496 0.6265 0.3602 0.024 Uiso 1 1 calc R U . . .
C18 C -0.0691(7) 0.7086(4) 0.4972(6) 0.0193(14) Uani 1 1 d . . . . .
H18 H -0.1689 0.6982 0.4923 0.023 Uiso 1 1 calc R U . . .
C19 C 0.0054(6) 0.7666(3) 0.5826(6) 0.0175(14) Uani 1 1 d . . . . .
H19 H -0.0419 0.7949 0.6392 0.021 Uiso 1 1 calc R U . . .
C20 C 0.1481(7) 0.7830(4) 0.5851(6) 0.0209(15) Uani 1 1 d . . . . .
H20 H 0.1983 0.8238 0.6415 0.025 Uiso 1 1 calc R U . . .
C21 C 0.2188(7) 0.7407(4) 0.5066(6) 0.0192(14) Uani 1 1 d . . . . .
H21 H 0.3170 0.7532 0.5083 0.023 Uiso 1 1 calc R U . . .
C22 C 0.4695(7) 0.3845(3) 0.2551(6) 0.0178(14) Uani 1 1 d . . . . .
H22A H 0.5652 0.3889 0.2335 0.021 Uiso 1 1 calc R U . . .
H22B H 0.4887 0.3844 0.3555 0.021 Uiso 1 1 calc R U . . .
C23 C 0.4017(6) 0.3074(3) 0.2019(5) 0.0149(14) Uani 1 1 d . . . . .
C24 C 0.4204(7) 0.2754(4) 0.0819(6) 0.0215(15) Uani 1 1 d . . . . .
H24 H 0.4817 0.3014 0.0354 0.026 Uiso 1 1 calc R U . . .
C25 C 0.3522(7) 0.2068(4) 0.0288(6) 0.0264(16) Uani 1 1 d . . . . .
H25 H 0.3652 0.1865 -0.0540 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2654(7) 0.1680(4) 0.0962(6) 0.0252(16) Uani 1 1 d . . . . .
H26 H 0.2175 0.1209 0.0597 0.030 Uiso 1 1 calc R U . . .
C27 C 0.2477(7) 0.1976(3) 0.2182(6) 0.0210(15) Uani 1 1 d . . . . .
H27 H 0.1884 0.1706 0.2654 0.025 Uiso 1 1 calc R U . . .
C28 C 0.3161(6) 0.2661(3) 0.2704(6) 0.0174(14) Uani 1 1 d . . . . .
H28 H 0.3048 0.2854 0.3544 0.021 Uiso 1 1 calc R U . . .
C29 C 0.5694(7) 0.7426(5) 0.3163(6) 0.0308(18) Uani 1 1 d . . . . .
C30 C 0.7246(7) 0.5016(4) 0.1323(6) 0.0228(15) Uani 1 1 d . U . . .
Fe1 Fe 0.48733(9) 0.56506(5) 0.26276(7) 0.0189(2) Uani 1 1 d . . . . .
N1 N 0.6179(6) 0.5280(3) 0.4494(5) 0.0184(12) Uani 1 1 d . . . . .
N2 N 0.3329(5) 0.5734(3) 0.3856(4) 0.0186(11) Uani 1 1 d . . . . .
N3 N 0.3804(5) 0.4560(3) 0.2008(4) 0.0142(11) Uani 1 1 d . . . . .
N4 N 0.3456(5) 0.5961(3) 0.0771(5) 0.0206(13) Uani 1 1 d . . . . .
N5 N 0.5490(6) 0.6760(4) 0.3012(5) 0.0290(14) Uani 1 1 d . . . . .
N6 N 0.6423(6) 0.5363(3) 0.1707(5) 0.0189(2) Uani 1 1 d . U . . .
C31 C 0.0157(11) 0.3107(6) -0.1428(10) 0.076(3) Uani 1 1 d . . . . .
H31A H -0.0688 0.2887 -0.2095 0.114 Uiso 1 1 calc R U . . .
H31B H -0.0179 0.3406 -0.0746 0.114 Uiso 1 1 calc R U . . .
H31C H 0.0800 0.2683 -0.0979 0.114 Uiso 1 1 calc R U . . .
O1 O 0.0956(7) 0.3619(4) -0.2111(7) 0.0680(19) Uani 1 1 d . . . . .
H1D H 0.1536 0.3353 -0.2426 0.102 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 H1A 1.06(8) . ?
B1 H1B 1.18(8) . ?
B1 H1C 1.13(9) . ?
B1 C29 1.566(13) . ?
B2 H2A 1.10(8) . ?
B2 H2B 1.09(8) . ?
B2 H2C 1.04(9) . ?
B2 C30 1.593(12) . ?
C00E C4 1.389(8) . ?
C00E C5 1.483(8) . ?
C00E N1 1.366(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.399(8) . ?
C1 N1 1.321(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(9) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 N2 1.484(7) . ?
C6 H6 1.0000 . ?
C6 C7 1.522(8) . ?
C6 C8 1.523(8) . ?
C6 N2 1.506(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 N3 1.478(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.517(8) . ?
C9 N3 1.500(7) . ?
C10 C11 1.385(8) . ?
C10 N4 1.340(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(9) . ?
C14 H14 0.9500 . ?
C14 N4 1.341(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.531(8) . ?
C15 N2 1.511(8) . ?
C16 C17 1.378(8) . ?
C16 C21 1.404(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(8) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.505(8) . ?
C22 N3 1.506(7) . ?
C23 C24 1.394(8) . ?
C23 C28 1.393(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.373(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(8) . ?
C28 H28 0.9500 . ?
C29 N5 1.159(9) . ?
C30 N6 1.128(7) . ?
Fe1 N1 2.077(5) . ?
Fe1 N2 2.165(4) . ?
Fe1 N3 2.137(5) . ?
Fe1 N4 2.081(5) . ?
Fe1 N5 1.993(7) . ?
Fe1 N6 2.000(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 O1 1.449(11) . ?
O1 H1D 0.8400 . ?

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
H1A B1 H1B 112(6) . . ?
H1A B1 H1C 113(6) . . ?
H1B B1 H1C 111(6) . . ?
C29 B1 H1A 107(4) . . ?
C29 B1 H1B 107(4) . . ?
C29 B1 H1C 107(5) . . ?
H2A B2 H2B 102(5) . . ?
H2A B2 H2C 112(6) . . ?
H2B B2 H2C 111(6) . . ?
C30 B2 H2A 111(4) . . ?
C30 B2 H2B 115(4) . . ?
C30 B2 H2C 106(5) . . ?
C4 C00E C5 123.4(6) . . ?
N1 C00E C4 120.7(5) . . ?
N1 C00E C5 115.8(5) . . ?
C2 C1 H1 118.5 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(6) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(6) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(6) . . ?
C4 C3 H3 120.3 . . ?
C00E C4 H4 120.2 . . ?
C3 C4 C00E 119.6(6) . . ?
C3 C4 H4 120.2 . . ?
C00E C5 H5A 109.6 . . ?
C00E C5 H5B 109.6 . . ?
C00E C5 N2 110.1(5) . . ?
H5A C5 H5B 108.2 . . ?
N2 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
C7 C6 H6 107.1 . . ?
C7 C6 C8 111.6(5) . . ?
C8 C6 H6 107.1 . . ?
N2 C6 H6 107.1 . . ?
N2 C6 C7 107.6(5) . . ?
N2 C6 C8 115.9(5) . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N3 C7 C6 111.3(5) . . ?
N3 C7 H7A 109.4 . . ?
N3 C7 H7B 109.4 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
N3 C9 H9A 109.8 . . ?
N3 C9 H9B 109.8 . . ?
N3 C9 C10 109.2(5) . . ?
C11 C10 C9 120.1(5) . . ?
N4 C10 C9 116.4(5) . . ?
N4 C10 C11 123.6(5) . . ?
C10 C11 H11 121.0 . . ?
C10 C11 C12 118.0(6) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.9(6) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.9(6) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 118.4 . . ?
N4 C14 C13 123.1(6) . . ?
N4 C14 H14 118.4 . . ?
H15A C15 H15B 107.0 . . ?
C16 C15 H15A 107.5 . . ?
C16 C15 H15B 107.5 . . ?
N2 C15 H15A 107.5 . . ?
N2 C15 H15B 107.5 . . ?
N2 C15 C16 119.3(5) . . ?
C17 C16 C15 122.1(6) . . ?
C17 C16 C21 117.8(6) . . ?
C21 C16 C15 119.5(5) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(6) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(6) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(6) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(6) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.5(6) . . ?
C20 C21 H21 119.7 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C23 C22 N3 115.7(5) . . ?
N3 C22 H22A 108.4 . . ?
N3 C22 H22B 108.4 . . ?
C24 C23 C22 121.3(5) . . ?
C28 C23 C22 120.9(5) . . ?
C28 C23 C24 117.7(5) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(6) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(6) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.9(6) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(6) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
N5 C29 B1 178.1(8) . . ?
N6 C30 B2 173.3(7) . . ?
N1 Fe1 N2 79.69(18) . . ?
N1 Fe1 N3 97.25(18) . . ?
N1 Fe1 N4 175.9(2) . . ?
N3 Fe1 N2 83.60(19) . . ?
N4 Fe1 N2 97.82(18) . . ?
N4 Fe1 N3 79.14(18) . . ?
N5 Fe1 N1 92.1(2) . . ?
N5 Fe1 N2 91.8(2) . . ?
N5 Fe1 N3 168.6(2) . . ?
N5 Fe1 N4 91.2(2) . . ?
N5 Fe1 N6 96.5(2) . . ?
N6 Fe1 N1 91.19(19) . . ?
N6 Fe1 N2 167.9(2) . . ?
N6 Fe1 N3 89.78(19) . . ?
N6 Fe1 N4 90.80(18) . . ?
C00E N1 Fe1 113.5(4) . . ?
C1 N1 C00E 118.9(5) . . ?
C1 N1 Fe1 127.6(4) . . ?
C5 N2 C6 109.5(4) . . ?
C5 N2 C15 111.9(5) . . ?
C5 N2 Fe1 103.8(3) . . ?
C6 N2 C15 115.7(4) . . ?
C6 N2 Fe1 106.0(4) . . ?
C15 N2 Fe1 109.0(3) . . ?
C7 N3 C9 109.4(4) . . ?
C7 N3 C22 111.9(4) . . ?
C7 N3 Fe1 105.3(3) . . ?
C9 N3 C22 108.9(4) . . ?
C9 N3 Fe1 106.0(3) . . ?
C22 N3 Fe1 115.0(3) . . ?
C10 N4 C14 117.5(5) . . ?
C10 N4 Fe1 114.6(4) . . ?
C14 N4 Fe1 127.8(5) . . ?
C29 N5 Fe1 172.6(5) . . ?
C30 N6 Fe1 162.0(5) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
C31 O1 H1D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00E C5 N2 C6 69.1(6) . . . . ?
C00E C5 N2 C15 -161.2(5) . . . . ?
C00E C5 N2 Fe1 -43.8(5) . . . . ?
C1 C2 C3 C4 -1.8(10) . . . . ?
C2 C1 N1 C00E 0.2(9) . . . . ?
C2 C1 N1 Fe1 -176.6(4) . . . . ?
C2 C3 C4 C00E 0.1(10) . . . . ?
C4 C00E C5 N2 -146.6(6) . . . . ?
C4 C00E N1 C1 -2.0(8) . . . . ?
C4 C00E N1 Fe1 175.2(4) . . . . ?
C5 C00E C4 C3 -174.9(6) . . . . ?
C5 C00E N1 C1 175.0(5) . . . . ?
C5 C00E N1 Fe1 -7.8(6) . . . . ?
C6 C7 N3 C9 -156.9(5) . . . . ?
C6 C7 N3 C22 82.3(6) . . . . ?
C6 C7 N3 Fe1 -43.4(5) . . . . ?
C7 C6 N2 C5 -152.1(5) . . . . ?
C7 C6 N2 C15 80.3(6) . . . . ?
C7 C6 N2 Fe1 -40.7(5) . . . . ?
C8 C6 C7 N3 -173.1(5) . . . . ?
C8 C6 N2 C5 82.2(6) . . . . ?
C8 C6 N2 C15 -45.4(7) . . . . ?
C8 C6 N2 Fe1 -166.3(4) . . . . ?
C9 C10 C11 C12 -177.0(6) . . . . ?
C9 C10 N4 C14 178.6(5) . . . . ?
C9 C10 N4 Fe1 0.2(7) . . . . ?
C10 C9 N3 C7 73.2(6) . . . . ?
C10 C9 N3 C22 -164.2(5) . . . . ?
C10 C9 N3 Fe1 -40.0(5) . . . . ?
C10 C11 C12 C13 -2.3(10) . . . . ?
C11 C10 N4 C14 -0.1(9) . . . . ?
C11 C10 N4 Fe1 -178.5(5) . . . . ?
C11 C12 C13 C14 1.2(10) . . . . ?
C12 C13 C14 N4 0.5(10) . . . . ?
C13 C14 N4 C10 -1.0(9) . . . . ?
C13 C14 N4 Fe1 177.2(5) . . . . ?
C15 C16 C17 C18 -174.6(5) . . . . ?
C15 C16 C21 C20 175.2(5) . . . . ?
C16 C15 N2 C5 -39.7(7) . . . . ?
C16 C15 N2 C6 86.7(7) . . . . ?
C16 C15 N2 Fe1 -154.0(5) . . . . ?
C16 C17 C18 C19 0.3(9) . . . . ?
C17 C16 C21 C20 3.5(9) . . . . ?
C17 C18 C19 C20 2.3(9) . . . . ?
C18 C19 C20 C21 -2.0(9) . . . . ?
C19 C20 C21 C16 -0.9(9) . . . . ?
C21 C16 C17 C18 -3.1(9) . . . . ?
C22 C23 C24 C25 -176.5(6) . . . . ?
C22 C23 C28 C27 176.6(6) . . . . ?
C23 C22 N3 C7 65.5(6) . . . . ?
C23 C22 N3 C9 -55.6(6) . . . . ?
C23 C22 N3 Fe1 -174.4(4) . . . . ?
C23 C24 C25 C26 -1.1(9) . . . . ?
C24 C23 C28 C27 -2.6(9) . . . . ?
C24 C25 C26 C27 -0.6(10) . . . . ?
C25 C26 C27 C28 0.6(9) . . . . ?
C26 C27 C28 C23 1.1(9) . . . . ?
C28 C23 C24 C25 2.6(9) . . . . ?
N1 C00E C4 C3 1.9(9) . . . . ?
N1 C00E C5 N2 36.5(7) . . . . ?
N1 C1 C2 C3 1.7(9) . . . . ?
N2 C6 C7 N3 58.7(6) . . . . ?
N2 C15 C16 C17 -106.3(7) . . . . ?
N2 C15 C16 C21 82.4(7) . . . . ?
N3 C9 C10 C11 -153.4(6) . . . . ?
N3 C9 C10 N4 27.8(8) . . . . ?
N3 C22 C23 C24 87.0(7) . . . . ?
N3 C22 C23 C28 -92.2(6) . . . . ?
N4 C10 C11 C12 1.8(10) . . . . ?

_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_R1d_100K
_database_code_depnum_ccdc_archive 'CCDC 2299883'
loop_
_audit_author_name
_audit_author_address
'Xin-Hua Zhao'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-10-08 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H38 B2 Fe N6'
_chemical_formula_sum            'C31 H38 B2 Fe N6'
_chemical_formula_weight         572.14
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4203(5)
_cell_length_b                   16.8995(10)
_cell_length_c                   10.2868(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.552(2)
_cell_angle_gamma                90
_cell_volume                     1577.68(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8362
_cell_measurement_temperature    102.34
_cell_measurement_theta_max      26.294
_cell_measurement_theta_min      2.547
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0867 before and 0.0699 after correction.
The Ratio of minimum to maximum transmission is 0.8951.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23852
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         2.547
_diffrn_ambient_temperature      102.34
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5742
_reflns_number_total             6456
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 2498 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6456
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.033
_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)+(0.0307P)²+0.3405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C16(H16A,H16B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
B1 B 0.3785(8) 0.1576(3) 0.6950(7) 0.0507(16) Uani 1 1 d . . . . .
H1A H 0.458(4) 0.127(2) 0.784(4) 0.031(10) Uiso 1 1 d . . . . .
H1B H 0.407(6) 0.144(3) 0.603(6) 0.062(16) Uiso 1 1 d . . . . .
H1C H 0.250(6) 0.143(3) 0.702(6) 0.079(18) Uiso 1 1 d . . . . .
B2 B 0.1552(5) 0.5864(3) 0.9238(5) 0.0267(9) Uani 1 1 d . . . . .
H2A H 0.097(4) 0.617(2) 0.823(4) 0.036(11) Uiso 1 1 d . . . . .
H2B H 0.229(4) 0.628(3) 1.001(4) 0.039(12) Uiso 1 1 d . . . . .
H2C H 0.071(4) 0.556(2) 0.966(4) 0.031(10) Uiso 1 1 d . . . . .
C1 C 0.2350(4) 0.5162(2) 0.5232(4) 0.0218(7) Uani 1 1 d . . . . .
H1 H 0.1877 0.5247 0.5927 0.026 Uiso 1 1 calc R U . . .
C2 C 0.1708(4) 0.5465(2) 0.3965(4) 0.0266(8) Uani 1 1 d . . . . .
H2 H 0.0805 0.5747 0.3791 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2400(4) 0.5353(2) 0.2958(4) 0.0297(9) Uani 1 1 d . . . . .
H3 H 0.1992 0.5566 0.2083 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3696(4) 0.4925(2) 0.3240(3) 0.0261(8) Uani 1 1 d . . . . .
H4 H 0.4190 0.4841 0.2558 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4271(3) 0.46191(19) 0.4518(3) 0.0192(7) Uani 1 1 d . . . . .
C6 C 0.5620(4) 0.4101(2) 0.4874(3) 0.0215(8) Uani 1 1 d . . . . .
H6A H 0.5317 0.3539 0.4831 0.026 Uiso 1 1 calc R U . . .
H6B H 0.6195 0.4184 0.4209 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7223(4) 0.50929(19) 0.6279(3) 0.0180(7) Uani 1 1 d . . . . .
H7 H 0.6451 0.5435 0.5682 0.022 Uiso 1 1 calc R U . . .
C8 C 0.7521(3) 0.54345(19) 0.7691(3) 0.0171(7) Uani 1 1 d . . . . .
H8A H 0.8222 0.5087 0.8329 0.020 Uiso 1 1 calc R U . . .
H8B H 0.7987 0.5961 0.7710 0.020 Uiso 1 1 calc R U . . .
C9 C 0.8588(4) 0.5158(2) 0.5755(4) 0.0237(8) Uani 1 1 d . . . . .
H9A H 0.9444 0.4949 0.6433 0.036 Uiso 1 1 calc R U . . .
H9B H 0.8761 0.5714 0.5576 0.036 Uiso 1 1 calc R U . . .
H9C H 0.8437 0.4852 0.4919 0.036 Uiso 1 1 calc R U . . .
C10 C 0.6512(4) 0.5531(2) 0.9633(3) 0.0193(7) Uani 1 1 d . . . . .
H10A H 0.5633 0.5700 0.9915 0.023 Uiso 1 1 calc R U . . .
H10B H 0.7305 0.5922 0.9985 0.023 Uiso 1 1 calc R U . . .
C11 C 0.7006(4) 0.4727(2) 1.0229(3) 0.0190(7) Uani 1 1 d . . . . .
C12 C 0.7915(4) 0.4654(2) 1.1523(4) 0.0274(8) Uani 1 1 d . . . . .
H12 H 0.8241 0.5110 1.2059 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8343(4) 0.3906(2) 1.2027(4) 0.0316(9) Uani 1 1 d . . . . .
H13 H 0.8967 0.3843 1.2915 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7855(4) 0.3251(2) 1.1229(4) 0.0277(8) Uani 1 1 d . . . . .
H14 H 0.8150 0.2732 1.1546 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6919(4) 0.3372(2) 0.9945(3) 0.0201(8) Uani 1 1 d . . . . .
H15 H 0.6566 0.2924 0.9395 0.024 Uiso 1 1 calc R U . . .
C16 C 0.7627(4) 0.3629(2) 0.6812(4) 0.0197(8) Uani 1 1 d . . . . .
H16A H 0.7086 0.3222 0.7179 0.024 Uiso 1 1 calc R U . . .
H16B H 0.8390 0.3849 0.7585 0.024 Uiso 1 1 calc R U . . .
C17 C 0.8424(4) 0.3208(2) 0.5897(3) 0.0183(7) Uani 1 1 d . . . . .
C18 C 0.9904(4) 0.3345(2) 0.6002(3) 0.0211(7) Uani 1 1 d . . . . .
H18 H 1.0423 0.3726 0.6630 0.025 Uiso 1 1 calc R U . . .
C19 C 1.0636(4) 0.2937(2) 0.5210(4) 0.0229(8) Uani 1 1 d . . . . .
H19 H 1.1647 0.3043 0.5291 0.028 Uiso 1 1 calc R U . . .
C20 C 0.9894(3) 0.2374(2) 0.4298(3) 0.0202(7) Uani 1 1 d . . . . .
H20 H 1.0385 0.2101 0.3738 0.024 Uiso 1 1 calc R U . . .
C21 C 0.8426(4) 0.2211(2) 0.4212(4) 0.0217(7) Uani 1 1 d . . . . .
H21 H 0.7913 0.1821 0.3598 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7710(4) 0.2621(2) 0.5025(4) 0.0223(8) Uani 1 1 d . . . . .
H22 H 0.6715 0.2496 0.4982 0.027 Uiso 1 1 calc R U . . .
C23 C 0.5301(3) 0.6244(2) 0.7569(3) 0.0185(7) Uani 1 1 d . . . . .
H23A H 0.4362 0.6243 0.7830 0.022 Uiso 1 1 calc R U . . .
H23B H 0.5052 0.6214 0.6572 0.022 Uiso 1 1 calc R U . . .
C24 C 0.6072(3) 0.7019(2) 0.8005(3) 0.0189(7) Uani 1 1 d . . . . .
C25 C 0.6062(4) 0.7372(2) 0.9236(4) 0.0246(8) Uani 1 1 d . . . . .
H25 H 0.5506 0.7134 0.9777 0.029 Uiso 1 1 calc R U . . .
C26 C 0.6838(4) 0.8055(2) 0.9679(4) 0.0297(9) Uani 1 1 d . . . . .
H26 H 0.6820 0.8281 1.0521 0.036 Uiso 1 1 calc R U . . .
C27 C 0.7647(4) 0.8412(2) 0.8897(4) 0.0290(8) Uani 1 1 d . . . . .
H27 H 0.8198 0.8878 0.9207 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7651(4) 0.8088(2) 0.7661(4) 0.0267(8) Uani 1 1 d . . . . .
H28 H 0.8190 0.8337 0.7116 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6864(4) 0.7397(2) 0.7216(4) 0.0212(7) Uani 1 1 d . . . . .
H29 H 0.6867 0.7181 0.6365 0.025 Uiso 1 1 calc R U . . .
C30 C 0.4114(4) 0.2496(2) 0.7098(4) 0.0265(8) Uani 1 1 d . . . . .
C31 C 0.2520(4) 0.5205(2) 0.8778(3) 0.0201(8) Uani 1 1 d . . . . .
Fe1 Fe 0.49134(4) 0.43682(3) 0.75179(5) 0.01589(12) Uani 1 1 d . . . . .
N1 N 0.3617(3) 0.47507(17) 0.5522(3) 0.0176(6) Uani 1 1 d . . . . .
N2 N 0.6561(3) 0.42839(18) 0.6250(2) 0.0171(6) Uani 1 1 d . . . . .
N3 N 0.6152(3) 0.55149(16) 0.8139(3) 0.0160(6) Uani 1 1 d . . . . .
N4 N 0.6497(3) 0.40952(16) 0.9453(3) 0.0179(6) Uani 1 1 d . . . . .
N5 N 0.4345(3) 0.31650(18) 0.7201(3) 0.0228(7) Uani 1 1 d . . . . .
N6 N 0.3248(3) 0.47656(19) 0.8399(3) 0.0236(7) 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
B1 H1A 1.14(4) . ?
B1 H1B 1.08(5) . ?
B1 H1C 1.25(5) . ?
B1 C30 1.586(7) . ?
B2 H2A 1.16(4) . ?
B2 H2B 1.15(4) . ?
B2 H2C 1.12(4) . ?
B2 C31 1.590(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(5) . ?
C1 N1 1.343(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(5) . ?
C5 C6 1.505(5) . ?
C5 N1 1.355(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N2 1.487(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.518(5) . ?
C7 C9 1.526(5) . ?
C7 N2 1.500(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N3 1.488(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.511(5) . ?
C10 N3 1.483(4) . ?
C11 C12 1.381(5) . ?
C11 N4 1.342(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(5) . ?
C15 H15 0.9500 . ?
C15 N4 1.342(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.529(5) . ?
C16 N2 1.502(4) . ?
C17 C18 1.388(5) . ?
C17 C22 1.384(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.506(5) . ?
C23 N3 1.501(4) . ?
C24 C25 1.402(5) . ?
C24 C29 1.396(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(5) . ?
C29 H29 0.9500 . ?
C30 N5 1.151(5) . ?
C31 N6 1.148(5) . ?
Fe1 N1 2.186(3) . ?
Fe1 N2 2.283(3) . ?
Fe1 N3 2.264(3) . ?
Fe1 N4 2.193(3) . ?
Fe1 N5 2.106(3) . ?
Fe1 N6 2.120(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
H1A B1 H1B 111(3) . . ?
H1A B1 H1C 108(3) . . ?
H1B B1 H1C 119(4) . . ?
C30 B1 H1A 107(2) . . ?
C30 B1 H1B 101(3) . . ?
C30 B1 H1C 110(3) . . ?
H2A B2 H2B 113(3) . . ?
H2A B2 H2C 109(3) . . ?
H2B B2 H2C 111(3) . . ?
C31 B2 H2A 103(2) . . ?
C31 B2 H2B 111(2) . . ?
C31 B2 H2C 109(2) . . ?
C2 C1 H1 118.6 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 122.6(3) . . ?
N1 C5 C4 121.5(3) . . ?
N1 C5 C6 115.9(3) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N2 C6 C5 111.1(3) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C8 C7 H7 106.6 . . ?
C8 C7 C9 110.7(3) . . ?
C9 C7 H7 106.6 . . ?
N2 C7 H7 106.6 . . ?
N2 C7 C8 109.6(3) . . ?
N2 C7 C9 116.4(3) . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N3 C8 C7 112.2(3) . . ?
N3 C8 H8A 109.2 . . ?
N3 C8 H8B 109.2 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
N3 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
N3 C10 C11 111.4(3) . . ?
C12 C11 C10 121.0(3) . . ?
N4 C11 C10 116.8(3) . . ?
N4 C11 C12 122.2(3) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.1(3) . . ?
C15 C14 H14 120.9 . . ?
C14 C15 H15 118.6 . . ?
N4 C15 C14 122.7(3) . . ?
N4 C15 H15 118.6 . . ?
H16A C16 H16B 106.9 . . ?
C17 C16 H16A 107.4 . . ?
C17 C16 H16B 107.4 . . ?
N2 C16 H16A 107.4 . . ?
N2 C16 H16B 107.4 . . ?
N2 C16 C17 119.7(3) . . ?
C18 C17 C16 121.5(3) . . ?
C22 C17 C16 119.9(3) . . ?
C22 C17 C18 118.3(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.5(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 121.1(3) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
N3 C23 H23A 108.4 . . ?
N3 C23 H23B 108.4 . . ?
N3 C23 C24 115.7(3) . . ?
C25 C24 C23 121.3(3) . . ?
C29 C24 C23 121.0(3) . . ?
C29 C24 C25 117.6(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.7(3) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.9(4) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 120.9(3) . . ?
C28 C29 H29 119.5 . . ?
N5 C30 B1 179.6(4) . . ?
N6 C31 B2 175.7(4) . . ?
N1 Fe1 N2 77.08(10) . . ?
N1 Fe1 N3 97.33(10) . . ?
N1 Fe1 N4 170.93(11) . . ?
N3 Fe1 N2 80.61(10) . . ?
N4 Fe1 N2 95.99(10) . . ?
N4 Fe1 N3 75.55(10) . . ?
N5 Fe1 N1 94.89(11) . . ?
N5 Fe1 N2 92.00(12) . . ?
N5 Fe1 N3 163.90(10) . . ?
N5 Fe1 N4 91.16(11) . . ?
N5 Fe1 N6 100.68(12) . . ?
N6 Fe1 N1 90.94(11) . . ?
N6 Fe1 N2 163.30(10) . . ?
N6 Fe1 N3 89.58(11) . . ?
N6 Fe1 N4 94.58(11) . . ?
C1 N1 C5 118.3(3) . . ?
C1 N1 Fe1 126.9(2) . . ?
C5 N1 Fe1 114.4(2) . . ?
C6 N2 C7 110.2(3) . . ?
C6 N2 C16 112.3(3) . . ?
C6 N2 Fe1 103.53(18) . . ?
C7 N2 C16 115.6(2) . . ?
C7 N2 Fe1 105.95(19) . . ?
C16 N2 Fe1 108.26(19) . . ?
C8 N3 C23 111.8(3) . . ?
C8 N3 Fe1 104.98(19) . . ?
C10 N3 C8 110.2(2) . . ?
C10 N3 C23 109.9(2) . . ?
C10 N3 Fe1 105.38(19) . . ?
C23 N3 Fe1 114.33(19) . . ?
C11 N4 Fe1 114.9(2) . . ?
C15 N4 C11 118.5(3) . . ?
C15 N4 Fe1 126.5(2) . . ?
C30 N5 Fe1 175.4(3) . . ?
C31 N6 Fe1 158.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 1.4(6) . . . . ?
C2 C1 N1 C5 -1.2(5) . . . . ?
C2 C1 N1 Fe1 171.4(3) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C6 175.8(3) . . . . ?
C3 C4 C5 N1 -2.2(5) . . . . ?
C4 C5 C6 N2 141.6(3) . . . . ?
C4 C5 N1 C1 2.7(5) . . . . ?
C4 C5 N1 Fe1 -170.8(3) . . . . ?
C5 C6 N2 C7 -67.9(3) . . . . ?
C5 C6 N2 C16 161.6(3) . . . . ?
C5 C6 N2 Fe1 45.1(3) . . . . ?
C6 C5 N1 C1 -175.3(3) . . . . ?
C6 C5 N1 Fe1 11.2(3) . . . . ?
C7 C8 N3 C10 157.1(3) . . . . ?
C7 C8 N3 C23 -80.4(3) . . . . ?
C7 C8 N3 Fe1 44.1(3) . . . . ?
C8 C7 N2 C6 152.5(3) . . . . ?
C8 C7 N2 C16 -78.8(3) . . . . ?
C8 C7 N2 Fe1 41.1(3) . . . . ?
C9 C7 C8 N3 169.7(3) . . . . ?
C9 C7 N2 C6 -81.0(3) . . . . ?
C9 C7 N2 C16 47.7(4) . . . . ?
C9 C7 N2 Fe1 167.6(2) . . . . ?
C10 C11 C12 C13 -179.9(3) . . . . ?
C10 C11 N4 C15 179.6(3) . . . . ?
C10 C11 N4 Fe1 -4.1(4) . . . . ?
C11 C10 N3 C8 -71.3(3) . . . . ?
C11 C10 N3 C23 165.1(3) . . . . ?
C11 C10 N3 Fe1 41.5(3) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C12 C11 N4 C15 -1.8(5) . . . . ?
C12 C11 N4 Fe1 174.5(3) . . . . ?
C12 C13 C14 C15 -1.2(6) . . . . ?
C13 C14 C15 N4 1.0(6) . . . . ?
C14 C15 N4 C11 0.5(5) . . . . ?
C14 C15 N4 Fe1 -175.4(3) . . . . ?
C16 C17 C18 C19 177.3(3) . . . . ?
C16 C17 C22 C21 -178.0(3) . . . . ?
C17 C16 N2 C6 41.2(4) . . . . ?
C17 C16 N2 C7 -86.5(4) . . . . ?
C17 C16 N2 Fe1 154.9(3) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C17 C22 C21 -3.9(5) . . . . ?
C18 C19 C20 C21 -1.5(5) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
C20 C21 C22 C17 1.9(5) . . . . ?
C22 C17 C18 C19 3.2(5) . . . . ?
C23 C24 C25 C26 176.0(3) . . . . ?
C23 C24 C29 C28 -176.0(3) . . . . ?
C24 C23 N3 C8 -63.2(4) . . . . ?
C24 C23 N3 C10 59.5(4) . . . . ?
C24 C23 N3 Fe1 177.8(2) . . . . ?
C24 C25 C26 C27 0.5(6) . . . . ?
C25 C24 C29 C28 1.9(5) . . . . ?
C25 C26 C27 C28 1.1(6) . . . . ?
C26 C27 C28 C29 -1.1(6) . . . . ?
C27 C28 C29 C24 -0.4(5) . . . . ?
C29 C24 C25 C26 -1.9(5) . . . . ?
N1 C1 C2 C3 -0.9(6) . . . . ?
N1 C5 C6 N2 -40.3(4) . . . . ?
N2 C7 C8 N3 -60.7(3) . . . . ?
N2 C16 C17 C18 105.8(4) . . . . ?
N2 C16 C17 C22 -80.3(4) . . . . ?
N3 C10 C11 C12 154.4(3) . . . . ?
N3 C10 C11 N4 -26.9(4) . . . . ?
N3 C23 C24 C25 -82.8(4) . . . . ?
N3 C23 C24 C29 95.0(4) . . . . ?
N4 C11 C12 C13 1.5(6) . . . . ?

_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_S1d_200K
_database_code_depnum_ccdc_archive 'CCDC 2299882'
loop_
_audit_author_name
_audit_author_address
'Xin-Hua Zhao'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-10-08 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H38 B2 Fe N6'
_chemical_formula_sum            'C31 H38 B2 Fe N6'
_chemical_formula_weight         572.14
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.516(3)
_cell_length_b                   16.950(5)
_cell_length_c                   10.300(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.712(10)
_cell_angle_gamma                90
_cell_volume                     1599.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5843
_cell_measurement_temperature    200.11
_cell_measurement_theta_max      25.657
_cell_measurement_theta_min      2.527
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0926 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.8896.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21983
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         2.527
_diffrn_ambient_temperature      200.11
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5119
_reflns_number_total             6529
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 2078 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6529
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.040
_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)+(0.0415P)²+0.2732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.1012
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1A-B1
 1.19 with sigma of 0.02
 B1-H1C
 1.19 with sigma of 0.02
 B1-H1B
 1.19 with sigma of 0.02
 B2-H2A = B2-H2B = B2-H2C
 1.19 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C16(H16A,H16B), C23(H23A,H23B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
B1 B 0.6121(13) 0.8402(4) 0.3083(10) 0.089(3) Uani 1 1 d D . . . .
H1A H 0.723(7) 0.863(6) 0.288(11) 0.19(4) Uiso 1 1 d D . . . .
H1B H 0.532(5) 0.870(3) 0.213(4) 0.062(15) Uiso 1 1 d D . . . .
H1C H 0.606(8) 0.852(4) 0.418(4) 0.11(3) Uiso 1 1 d D . . . .
B2 B 0.8444(8) 0.4171(4) 0.0781(7) 0.0548(16) Uani 1 1 d D . . . .
H2A H 0.776(6) 0.375(3) -0.004(5) 0.079(19) Uiso 1 1 d D . . . .
H2B H 0.906(5) 0.389(3) 0.181(4) 0.067(16) Uiso 1 1 d D . . . .
H2C H 0.939(5) 0.446(3) 0.041(5) 0.069(17) Uiso 1 1 d D . . . .
C1 C 0.7631(5) 0.4834(3) 0.4771(5) 0.0415(11) Uani 1 1 d . . . . .
H1 H 0.8088 0.4747 0.4069 0.050 Uiso 1 1 calc R U . . .
C2 C 0.8279(6) 0.4538(3) 0.6027(5) 0.0515(14) Uani 1 1 d . . . . .
H2 H 0.9170 0.4254 0.6194 0.062 Uiso 1 1 calc R U . . .
C3 C 0.7623(6) 0.4657(3) 0.7033(6) 0.0568(15) Uani 1 1 d . . . . .
H3 H 0.8053 0.4454 0.7911 0.068 Uiso 1 1 calc R U . . .
C4 C 0.6332(6) 0.5075(3) 0.6769(5) 0.0507(13) Uani 1 1 d . . . . .
H4 H 0.5853 0.5154 0.7457 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5750(5) 0.5375(2) 0.5496(4) 0.0364(11) Uani 1 1 d . . . . .
C6 C 0.4410(5) 0.5890(2) 0.5149(4) 0.0386(11) Uani 1 1 d . . . . .
H6A H 0.3852 0.5807 0.5821 0.046 Uiso 1 1 calc R U . . .
H6B H 0.4709 0.6450 0.5188 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2803(5) 0.4905(2) 0.3751(5) 0.0333(10) Uani 1 1 d . . . . .
H7 H 0.3569 0.4562 0.4342 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2501(4) 0.4568(2) 0.2343(4) 0.0320(10) Uani 1 1 d . . . . .
H8A H 0.2033 0.4045 0.2323 0.038 Uiso 1 1 calc R U . . .
H8B H 0.1806 0.4918 0.1709 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1466(6) 0.4843(3) 0.4285(5) 0.0467(12) Uani 1 1 d . . . . .
H9A H 0.1637 0.5137 0.5133 0.070 Uiso 1 1 calc R U . . .
H9B H 0.1281 0.4287 0.4445 0.070 Uiso 1 1 calc R U . . .
H9C H 0.0617 0.5064 0.3622 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3465(5) 0.4467(2) 0.0392(4) 0.0365(11) Uani 1 1 d . . . . .
H10A H 0.2676 0.4079 0.0045 0.044 Uiso 1 1 calc R U . . .
H10B H 0.4330 0.4297 0.0104 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2976(5) 0.5267(2) -0.0196(4) 0.0359(10) Uani 1 1 d . . . . .
C12 C 0.2058(6) 0.5343(3) -0.1482(5) 0.0520(14) Uani 1 1 d . . . . .
H12 H 0.1722 0.4887 -0.2013 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1633(7) 0.6080(3) -0.1987(5) 0.0610(17) Uani 1 1 d . . . . .
H13 H 0.0994 0.6139 -0.2867 0.073 Uiso 1 1 calc R U . . .
C14 C 0.2142(6) 0.6735(3) -0.1203(5) 0.0530(15) Uani 1 1 d . . . . .
H14 H 0.1856 0.7252 -0.1527 0.064 Uiso 1 1 calc R U . . .
C15 C 0.3084(5) 0.6619(3) 0.0073(5) 0.0398(12) Uani 1 1 d . . . . .
H15 H 0.3444 0.7066 0.0617 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2410(5) 0.6364(3) 0.3221(5) 0.0383(12) Uani 1 1 d . . . . .
H16A H 0.1655 0.6148 0.2443 0.046 Uiso 1 1 calc R U . . .
H16B H 0.2950 0.6771 0.2861 0.046 Uiso 1 1 calc R U . . .
C17 C 0.1622(5) 0.6782(2) 0.4122(5) 0.0347(11) Uani 1 1 d . . . . .
C18 C 0.0146(5) 0.6651(3) 0.3993(5) 0.0423(11) Uani 1 1 d . . . . .
H18 H -0.0369 0.6272 0.3362 0.051 Uiso 1 1 calc R U . . .
C19 C -0.0578(5) 0.7061(3) 0.4767(5) 0.0450(12) Uani 1 1 d . . . . .
H19 H -0.1582 0.6959 0.4672 0.054 Uiso 1 1 calc R U . . .
C20 C 0.0140(5) 0.7620(3) 0.5677(5) 0.0426(11) Uani 1 1 d . . . . .
H20 H -0.0358 0.7899 0.6218 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1590(5) 0.7767(3) 0.5791(5) 0.0428(11) Uani 1 1 d . . . . .
H21 H 0.2097 0.8152 0.6415 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2316(5) 0.7357(3) 0.5000(5) 0.0414(11) Uani 1 1 d . . . . .
H22 H 0.3308 0.7477 0.5069 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4683(5) 0.3761(2) 0.2453(5) 0.0346(10) Uani 1 1 d . . . . .
H23A H 0.4929 0.3789 0.3449 0.042 Uiso 1 1 calc R U . . .
H23B H 0.5613 0.3764 0.2195 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3916(5) 0.2988(3) 0.2006(4) 0.0331(10) Uani 1 1 d . . . . .
C25 C 0.3952(6) 0.2634(3) 0.0796(5) 0.0468(12) Uani 1 1 d . . . . .
H25 H 0.4524 0.2865 0.0270 0.056 Uiso 1 1 calc R U . . .
C26 C 0.3174(7) 0.1955(3) 0.0345(6) 0.0586(15) Uani 1 1 d . . . . .
H26 H 0.3192 0.1730 -0.0495 0.070 Uiso 1 1 calc R U . . .
C27 C 0.2373(6) 0.1606(3) 0.1115(6) 0.0550(14) Uani 1 1 d . . . . .
H27 H 0.1832 0.1140 0.0804 0.066 Uiso 1 1 calc R U . . .
C28 C 0.2353(6) 0.1929(3) 0.2337(6) 0.0529(14) Uani 1 1 d . . . . .
H28 H 0.1808 0.1685 0.2874 0.063 Uiso 1 1 calc R U . . .
C29 C 0.3133(5) 0.2613(2) 0.2777(5) 0.0409(11) Uani 1 1 d . . . . .
H29 H 0.3129 0.2829 0.3627 0.049 Uiso 1 1 calc R U . . .
C30 C 0.5855(5) 0.7481(3) 0.2925(5) 0.0443(12) Uani 1 1 d . . . . .
C31 C 0.7449(5) 0.4808(3) 0.1237(5) 0.0396(11) Uani 1 1 d . . . . .
Fe1 Fe 0.50805(6) 0.56236(4) 0.24978(6) 0.03100(16) Uani 1 1 d . . . . .
N1 N 0.6378(4) 0.5243(2) 0.4491(4) 0.0340(9) Uani 1 1 d . . . . .
N2 N 0.3465(4) 0.5707(2) 0.3781(3) 0.0330(8) Uani 1 1 d . . . . .
N3 N 0.3838(4) 0.44832(19) 0.1885(4) 0.0299(8) Uani 1 1 d . . . . .
N4 N 0.3502(4) 0.58971(19) 0.0564(4) 0.0337(9) Uani 1 1 d . . . . .
N5 N 0.5663(5) 0.6816(2) 0.2823(4) 0.0418(10) Uani 1 1 d . . . . .
N6 N 0.6705(5) 0.5228(3) 0.1605(4) 0.0448(10) 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
B1 H1A 1.19(3) . ?
B1 H1B 1.18(3) . ?
B1 H1C 1.16(3) . ?
B1 C30 1.583(9) . ?
B2 H2A 1.17(3) . ?
B2 H2B 1.17(3) . ?
B2 H2C 1.17(3) . ?
B2 C31 1.589(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.369(7) . ?
C1 N1 1.341(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.362(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(6) . ?
C5 C6 1.506(6) . ?
C5 N1 1.347(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N2 1.484(5) . ?
C7 H7 1.0000 . ?
C7 C8 1.512(6) . ?
C7 C9 1.521(7) . ?
C7 N2 1.495(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N3 1.479(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.507(6) . ?
C10 N3 1.482(6) . ?
C11 C12 1.381(6) . ?
C11 N4 1.338(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.371(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(7) . ?
C15 H15 0.9500 . ?
C15 N4 1.342(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.516(6) . ?
C16 N2 1.506(6) . ?
C17 C18 1.393(7) . ?
C17 C22 1.372(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(7) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.509(6) . ?
C23 N3 1.494(5) . ?
C24 C25 1.393(7) . ?
C24 C29 1.382(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(7) . ?
C29 H29 0.9500 . ?
C30 N5 1.142(6) . ?
C31 N6 1.138(6) . ?
Fe1 N1 2.187(4) . ?
Fe1 N2 2.287(4) . ?
Fe1 N3 2.265(3) . ?
Fe1 N4 2.195(4) . ?
Fe1 N5 2.099(4) . ?
Fe1 N6 2.111(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A B1 H1B 97(6) . . ?
H1A B1 H1C 113(6) . . ?
H1B B1 H1C 123(5) . . ?
C30 B1 H1A 116(5) . . ?
C30 B1 H1B 107(3) . . ?
C30 B1 H1C 103(4) . . ?
H2A B2 H2B 117(4) . . ?
H2A B2 H2C 110(4) . . ?
H2B B2 H2C 103(4) . . ?
C31 B2 H2A 112(3) . . ?
C31 B2 H2B 102(3) . . ?
C31 B2 H2C 113(3) . . ?
C2 C1 H1 118.7 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(5) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 122.5(5) . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 C6 115.9(4) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N2 C6 C5 111.2(3) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C8 C7 H7 106.4 . . ?
C8 C7 C9 111.1(4) . . ?
C9 C7 H7 106.4 . . ?
N2 C7 H7 106.4 . . ?
N2 C7 C8 109.5(3) . . ?
N2 C7 C9 116.4(4) . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N3 C8 C7 112.7(3) . . ?
N3 C8 H8A 109.1 . . ?
N3 C8 H8B 109.1 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
N3 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
N3 C10 C11 111.2(3) . . ?
C12 C11 C10 121.0(4) . . ?
N4 C11 C10 117.2(4) . . ?
N4 C11 C12 121.8(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.2(5) . . ?
C15 C14 H14 120.9 . . ?
C14 C15 H15 118.8 . . ?
N4 C15 C14 122.4(4) . . ?
N4 C15 H15 118.8 . . ?
H16A C16 H16B 106.9 . . ?
C17 C16 H16A 107.3 . . ?
C17 C16 H16B 107.3 . . ?
N2 C16 H16A 107.3 . . ?
N2 C16 H16B 107.3 . . ?
N2 C16 C17 120.0(4) . . ?
C18 C17 C16 121.4(4) . . ?
C22 C17 C16 120.4(4) . . ?
C22 C17 C18 118.0(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(5) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 121.0(5) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
N3 C23 H23A 108.5 . . ?
N3 C23 H23B 108.5 . . ?
N3 C23 C24 115.3(4) . . ?
C25 C24 C23 121.3(4) . . ?
C29 C24 C23 121.0(4) . . ?
C29 C24 C25 117.6(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(5) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(5) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(5) . . ?
C29 C28 H28 120.2 . . ?
C24 C29 C28 121.4(5) . . ?
C24 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
N5 C30 B1 179.4(7) . . ?
N6 C31 B2 175.7(5) . . ?
N1 Fe1 N2 76.85(13) . . ?
N1 Fe1 N3 97.40(13) . . ?
N1 Fe1 N4 171.02(15) . . ?
N3 Fe1 N2 80.31(13) . . ?
N4 Fe1 N2 96.28(14) . . ?
N4 Fe1 N3 75.53(12) . . ?
N5 Fe1 N1 94.42(14) . . ?
N5 Fe1 N2 92.17(16) . . ?
N5 Fe1 N3 164.14(14) . . ?
N5 Fe1 N4 91.59(14) . . ?
N5 Fe1 N6 100.53(17) . . ?
N6 Fe1 N1 91.23(15) . . ?
N6 Fe1 N2 163.26(13) . . ?
N6 Fe1 N3 89.78(15) . . ?
N6 Fe1 N4 94.23(16) . . ?
C1 N1 C5 118.4(4) . . ?
C1 N1 Fe1 126.6(3) . . ?
C5 N1 Fe1 114.7(3) . . ?
C6 N2 C7 110.7(3) . . ?
C6 N2 C16 112.3(3) . . ?
C6 N2 Fe1 103.4(3) . . ?
C7 N2 C16 115.6(3) . . ?
C7 N2 Fe1 106.1(3) . . ?
C16 N2 Fe1 107.9(3) . . ?
C8 N3 C10 110.3(3) . . ?
C8 N3 C23 111.9(3) . . ?
C8 N3 Fe1 104.9(2) . . ?
C10 N3 C23 110.1(3) . . ?
C10 N3 Fe1 105.4(2) . . ?
C23 N3 Fe1 113.9(3) . . ?
C11 N4 C15 118.7(4) . . ?
C11 N4 Fe1 114.7(3) . . ?
C15 N4 Fe1 126.5(3) . . ?
C30 N5 Fe1 173.7(4) . . ?
C31 N6 Fe1 159.8(4) . . ?

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
C1 C2 C3 C4 -0.3(8) . . . . ?
C2 C1 N1 C5 1.1(7) . . . . ?
C2 C1 N1 Fe1 -171.9(4) . . . . ?
C2 C3 C4 C5 -1.2(8) . . . . ?
C3 C4 C5 C6 -175.1(5) . . . . ?
C3 C4 C5 N1 2.8(7) . . . . ?
C4 C5 C6 N2 -141.8(4) . . . . ?
C4 C5 N1 C1 -2.7(6) . . . . ?
C4 C5 N1 Fe1 171.1(3) . . . . ?
C5 C6 N2 C7 68.1(5) . . . . ?
C5 C6 N2 C16 -161.1(4) . . . . ?
C5 C6 N2 Fe1 -45.1(4) . . . . ?
C6 C5 N1 C1 175.4(4) . . . . ?
C6 C5 N1 Fe1 -10.9(5) . . . . ?
C7 C8 N3 C10 -157.3(3) . . . . ?
C7 C8 N3 C23 79.7(4) . . . . ?
C7 C8 N3 Fe1 -44.3(4) . . . . ?
C8 C7 N2 C6 -152.2(3) . . . . ?
C8 C7 N2 C16 78.8(4) . . . . ?
C8 C7 N2 Fe1 -40.7(4) . . . . ?
C9 C7 C8 N3 -169.5(3) . . . . ?
C9 C7 N2 C6 80.8(4) . . . . ?
C9 C7 N2 C16 -48.2(5) . . . . ?
C9 C7 N2 Fe1 -167.7(3) . . . . ?
C10 C11 C12 C13 180.0(5) . . . . ?
C10 C11 N4 C15 -179.7(4) . . . . ?
C10 C11 N4 Fe1 3.1(5) . . . . ?
C11 C10 N3 C8 71.0(5) . . . . ?
C11 C10 N3 C23 -164.9(4) . . . . ?
C11 C10 N3 Fe1 -41.7(4) . . . . ?
C11 C12 C13 C14 0.5(10) . . . . ?
C12 C11 N4 C15 2.1(8) . . . . ?
C12 C11 N4 Fe1 -175.1(4) . . . . ?
C12 C13 C14 C15 0.6(10) . . . . ?
C13 C14 C15 N4 -0.4(9) . . . . ?
C14 C15 N4 C11 -0.9(8) . . . . ?
C14 C15 N4 Fe1 175.9(4) . . . . ?
C16 C17 C18 C19 -176.7(4) . . . . ?
C16 C17 C22 C21 177.3(4) . . . . ?
C17 C16 N2 C6 -42.2(6) . . . . ?
C17 C16 N2 C7 86.1(5) . . . . ?
C17 C16 N2 Fe1 -155.4(4) . . . . ?
C17 C18 C19 C20 0.7(7) . . . . ?
C18 C17 C22 C21 3.4(7) . . . . ?
C18 C19 C20 C21 0.7(7) . . . . ?
C19 C20 C21 C22 -0.1(7) . . . . ?
C20 C21 C22 C17 -2.0(7) . . . . ?
C22 C17 C18 C19 -2.8(7) . . . . ?
C23 C24 C25 C26 -175.7(5) . . . . ?
C23 C24 C29 C28 176.0(5) . . . . ?
C24 C23 N3 C8 64.2(5) . . . . ?
C24 C23 N3 C10 -58.9(5) . . . . ?
C24 C23 N3 Fe1 -177.0(3) . . . . ?
C24 C25 C26 C27 -1.7(8) . . . . ?
C25 C24 C29 C28 -3.0(7) . . . . ?
C25 C26 C27 C28 -0.4(9) . . . . ?
C26 C27 C28 C29 0.7(8) . . . . ?
C27 C28 C29 C24 1.1(8) . . . . ?
C29 C24 C25 C26 3.3(8) . . . . ?
N1 C1 C2 C3 0.4(8) . . . . ?
N1 C5 C6 N2 40.2(5) . . . . ?
N2 C7 C8 N3 60.6(4) . . . . ?
N2 C16 C17 C18 -106.4(5) . . . . ?
N2 C16 C17 C22 79.9(6) . . . . ?
N3 C10 C11 C12 -154.1(5) . . . . ?
N3 C10 C11 N4 27.8(6) . . . . ?
N3 C23 C24 C25 84.2(6) . . . . ?
N3 C23 C24 C29 -94.8(5) . . . . ?
N4 C11 C12 C13 -1.9(9) . . . . ?

_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_R1_re_100K
_database_code_depnum_ccdc_archive 'CCDC 2299886'
loop_
_audit_author_name
_audit_author_address
'Xin-Hua Zhao'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-10-08 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H38 B2 Fe N6, C H4 O'
_chemical_formula_sum            'C32 H42 B2 Fe N6 O'
_chemical_formula_weight         604.18
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4804(12)
_cell_length_b                   17.092(2)
_cell_length_c                   10.1676(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.202(3)
_cell_angle_gamma                90
_cell_volume                     1589.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7365
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      24.614
_cell_measurement_theta_min      2.226
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1009 before and 0.0724 after correction.
The Ratio of minimum to maximum transmission is 0.8110.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21575
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.760
_diffrn_reflns_theta_max         24.760
_diffrn_reflns_theta_min         2.383
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4804
_reflns_number_total             5420
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 1973 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5420
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.088
_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)+(0.0289P)²+1.8222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1042
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H1D-H10B
 -2 with sigma of 0.02
 H1D-H12
 -2 with sigma of 0.02
 B2-H2A = B2-H2B = B2-H2C
 1.18 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
Uanis(Fe1) = Uanis(N6)
4.a Ternary CH refined with riding coordinates:
 C7(H7)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C16(H16A,H16B), C23(H23A,H23B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C32(H32A,H32B,H32C)
4.e Idealised tetrahedral OH refined as rotating group:
 O1(H1D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
B1 B 0.5895(11) 0.1676(5) 0.8364(9) 0.043(2) Uani 1 1 d . . . . .
H1A H 0.570(8) 0.142(4) 0.741(8) 0.05(2) Uiso 1 1 d . . . . .
H1B H 0.722(10) 0.155(5) 0.896(8) 0.07(3) Uiso 1 1 d . . . . .
H1C H 0.506(9) 0.142(5) 0.889(8) 0.07(2) Uiso 1 1 d . . . . .
B2 B 0.8340(9) 0.5567(6) 0.5834(8) 0.041(2) Uani 1 1 d D . . . .
H2A H 0.891(10) 0.599(4) 0.671(7) 0.09(3) Uiso 1 1 d D . . . .
H2B H 0.774(8) 0.601(4) 0.502(6) 0.07(3) Uiso 1 1 d D . . . .
H2C H 0.910(10) 0.516(5) 0.540(10) 0.12(4) Uiso 1 1 d D . . . .
C1 C 0.7441(7) 0.5113(3) 0.9735(6) 0.0236(14) Uani 1 1 d . . . . .
H1 H 0.7847 0.5218 0.8993 0.028 Uiso 1 1 calc R U . . .
C2 C 0.8186(7) 0.5371(3) 1.1022(6) 0.0264(14) Uani 1 1 d . . . . .
H2 H 0.9092 0.5638 1.1160 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7591(7) 0.5234(4) 1.2092(6) 0.0292(15) Uani 1 1 d . . . . .
H3 H 0.8074 0.5411 1.2982 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6273(7) 0.4832(3) 1.1860(5) 0.0244(14) Uani 1 1 d . . . . .
H4 H 0.5839 0.4739 1.2589 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5594(6) 0.4566(3) 1.0553(5) 0.0192(13) Uani 1 1 d . . . . .
C6 C 0.4254(7) 0.4076(3) 1.0237(5) 0.0211(13) Uani 1 1 d . . . . .
H6A H 0.3699 0.4172 1.0922 0.025 Uiso 1 1 calc R U . . .
H6B H 0.4526 0.3516 1.0277 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2695(7) 0.5074(3) 0.8872(6) 0.0206(14) Uani 1 1 d . . . . .
H7 H 0.3464 0.5403 0.9487 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2422(6) 0.5413(3) 0.7442(5) 0.0173(12) Uani 1 1 d . . . . .
H8A H 0.1696 0.5087 0.6796 0.021 Uiso 1 1 calc R U . . .
H8B H 0.2015 0.5948 0.7427 0.021 Uiso 1 1 calc R U . . .
C9 C 0.1323(7) 0.5135(3) 0.9387(6) 0.0256(15) Uani 1 1 d . . . . .
H9A H 0.0488 0.4915 0.8704 0.038 Uiso 1 1 calc R U . . .
H9B H 0.1130 0.5686 0.9545 0.038 Uiso 1 1 calc R U . . .
H9C H 0.1469 0.4843 1.0241 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3446(7) 0.5452(3) 0.5484(6) 0.0198(14) Uani 1 1 d . . . . .
H10A H 0.4321 0.5603 0.5184 0.024 Uiso 1 1 calc R U . . .
H10B H 0.2668 0.5842 0.5122 0.024 Uiso 1 1 calc DR U . . .
C11 C 0.2935(7) 0.4652(3) 0.4942(6) 0.0235(14) Uani 1 1 d . . . . .
C12 C 0.2007(7) 0.4558(3) 0.3650(6) 0.0288(16) Uani 1 1 d . . . . .
H12 H 0.1644 0.5000 0.3098 0.035 Uiso 1 1 calc DR U . . .
C13 C 0.1619(8) 0.3808(4) 0.3177(7) 0.0339(17) Uani 1 1 d . . . . .
H13 H 0.1008 0.3726 0.2285 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2133(7) 0.3182(4) 0.4020(6) 0.0293(15) Uani 1 1 d . . . . .
H14 H 0.1862 0.2663 0.3726 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3056(7) 0.3321(4) 0.5309(7) 0.0249(15) Uani 1 1 d . . . . .
H15 H 0.3416 0.2888 0.5885 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2234(7) 0.3629(3) 0.8293(6) 0.0231(15) Uani 1 1 d . . . . .
H16A H 0.2741 0.3227 0.7886 0.028 Uiso 1 1 calc R U . . .
H16B H 0.1461 0.3857 0.7541 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1480(6) 0.3211(4) 0.9242(6) 0.0191(13) Uani 1 1 d . . . . .
C18 C 0.0017(7) 0.3348(3) 0.9183(6) 0.0220(13) Uani 1 1 d . . . . .
H18 H -0.0503 0.3742 0.8592 0.026 Uiso 1 1 calc R U . . .
C19 C -0.0692(7) 0.2917(3) 0.9974(6) 0.0225(13) Uani 1 1 d . . . . .
H19 H -0.1687 0.3022 0.9929 0.027 Uiso 1 1 calc R U . . .
C20 C 0.0048(6) 0.2336(3) 1.0830(6) 0.0222(13) Uani 1 1 d . . . . .
H20 H -0.0426 0.2051 1.1393 0.027 Uiso 1 1 calc R U . . .
C21 C 0.1489(7) 0.2173(3) 1.0857(6) 0.0224(13) Uani 1 1 d . . . . .
H21 H 0.1998 0.1768 1.1428 0.027 Uiso 1 1 calc R U . . .
C22 C 0.2186(7) 0.2600(3) 1.0054(6) 0.0221(13) Uani 1 1 d . . . . .
H22 H 0.3163 0.2474 1.0059 0.027 Uiso 1 1 calc R U . . .
C23 C 0.4706(6) 0.6154(3) 0.7555(5) 0.0185(13) Uani 1 1 d . . . . .
H23A H 0.5659 0.6112 0.7333 0.022 Uiso 1 1 calc R U . . .
H23B H 0.4901 0.6153 0.8560 0.022 Uiso 1 1 calc R U . . .
C24 C 0.4015(6) 0.6930(3) 0.7022(5) 0.0174(13) Uani 1 1 d . . . . .
C25 C 0.4197(7) 0.7246(3) 0.5818(6) 0.0237(14) Uani 1 1 d . . . . .
H25 H 0.4797 0.6981 0.5346 0.028 Uiso 1 1 calc R U . . .
C26 C 0.3524(7) 0.7937(3) 0.5292(6) 0.0285(15) Uani 1 1 d . . . . .
H26 H 0.3667 0.8144 0.4470 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2643(7) 0.8325(3) 0.5967(6) 0.0262(14) Uani 1 1 d . . . . .
H27 H 0.2155 0.8792 0.5599 0.031 Uiso 1 1 calc R U . . .
C28 C 0.2477(7) 0.8029(3) 0.7179(6) 0.0250(14) Uani 1 1 d . . . . .
H28 H 0.1884 0.8299 0.7654 0.030 Uiso 1 1 calc R U . . .
C29 C 0.3167(7) 0.7342(3) 0.7708(6) 0.0229(13) Uani 1 1 d . . . . .
H29 H 0.3059 0.7149 0.8553 0.027 Uiso 1 1 calc R U . . .
C30 C 0.5680(7) 0.2579(5) 0.8160(6) 0.0304(16) Uani 1 1 d . . . . .
C31 C 0.7248(7) 0.4989(4) 0.6322(6) 0.0254(14) Uani 1 1 d . U . . .
Fe1 Fe 0.48712(9) 0.43537(5) 0.76265(7) 0.0211(2) Uani 1 1 d . . . . .
N1 N 0.6165(5) 0.4719(3) 0.9488(4) 0.0202(11) Uani 1 1 d . . . . .
N2 N 0.3326(5) 0.4271(3) 0.8851(4) 0.0190(10) Uani 1 1 d . . . . .
N3 N 0.3806(5) 0.5444(3) 0.7002(4) 0.0175(10) Uani 1 1 d . . . . .
N4 N 0.3451(5) 0.4043(3) 0.5767(5) 0.0207(11) Uani 1 1 d . . . . .
N5 N 0.5484(6) 0.3243(4) 0.8016(5) 0.0303(13) Uani 1 1 d . . . . .
N6 N 0.6431(6) 0.4641(3) 0.6709(4) 0.0211(2) Uani 1 1 d . . . . .
C32 C 0.0158(12) 0.6895(6) 0.3570(10) 0.078(3) Uani 1 1 d . . . . .
H32A H -0.0790 0.7026 0.2947 0.116 Uiso 1 1 calc R U . . .
H32B H 0.0720 0.7375 0.3852 0.116 Uiso 1 1 calc R U . . .
H32C H 0.0003 0.6629 0.4375 0.116 Uiso 1 1 calc R U . . .
O1 O 0.0959(7) 0.6382(4) 0.2882(7) 0.0703(18) Uani 1 1 d . . . . .
H1D H 0.1554 0.6647 0.2583 0.105 Uiso 1 1 calc DR U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 H1A 1.04(8) . ?
B1 H1B 1.26(9) . ?
B1 H1C 1.15(8) . ?
B1 C30 1.563(12) . ?
B2 H2A 1.17(3) . ?
B2 H2B 1.16(3) . ?
B2 H2C 1.17(3) . ?
B2 C31 1.601(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(8) . ?
C1 N1 1.348(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(8) . ?
C5 C6 1.484(8) . ?
C5 N1 1.358(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N2 1.490(7) . ?
C7 H7 1.0000 . ?
C7 C8 1.524(7) . ?
C7 C9 1.527(8) . ?
C7 N2 1.500(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N3 1.494(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.506(8) . ?
C10 N3 1.491(7) . ?
C11 C12 1.386(8) . ?
C11 N4 1.346(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(9) . ?
C15 H15 0.9500 . ?
C15 N4 1.336(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.520(8) . ?
C16 N2 1.513(8) . ?
C17 C18 1.392(8) . ?
C17 C22 1.389(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(8) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.514(8) . ?
C23 N3 1.506(7) . ?
C24 C25 1.390(8) . ?
C24 C29 1.386(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(8) . ?
C29 H29 0.9500 . ?
C30 N5 1.152(9) . ?
C31 N6 1.127(7) . ?
Fe1 N1 2.064(5) . ?
Fe1 N2 2.162(4) . ?
Fe1 N3 2.134(5) . ?
Fe1 N4 2.082(5) . ?
Fe1 N5 1.995(6) . ?
Fe1 N6 2.005(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 O1 1.454(11) . ?
O1 H1D 0.8400 . ?

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
H1A B1 H1B 107(6) . . ?
H1A B1 H1C 108(6) . . ?
H1B B1 H1C 115(5) . . ?
C30 B1 H1A 108(4) . . ?
C30 B1 H1B 108(4) . . ?
C30 B1 H1C 111(4) . . ?
H2A B2 H2B 100(6) . . ?
H2A B2 H2C 117(7) . . ?
H2B B2 H2C 111(7) . . ?
C31 B2 H2A 111(5) . . ?
C31 B2 H2B 113(4) . . ?
C31 B2 H2C 105(5) . . ?
C2 C1 H1 118.5 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(5) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(6) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(5) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(5) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 123.1(5) . . ?
N1 C5 C4 121.1(5) . . ?
N1 C5 C6 115.8(5) . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C5 C6 N2 109.8(4) . . ?
H6A C6 H6B 108.2 . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C8 C7 H7 107.2 . . ?
C8 C7 C9 110.8(5) . . ?
C9 C7 H7 107.2 . . ?
N2 C7 H7 107.2 . . ?
N2 C7 C8 107.7(4) . . ?
N2 C7 C9 116.5(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N3 C8 C7 110.9(4) . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
N3 C10 H10A 109.8 . . ?
N3 C10 H10B 109.8 . . ?
N3 C10 C11 109.5(5) . . ?
C12 C11 C10 121.0(5) . . ?
N4 C11 C10 116.5(5) . . ?
N4 C11 C12 122.5(5) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.7(6) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(6) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(6) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 118.8 . . ?
N4 C15 C14 122.4(6) . . ?
N4 C15 H15 118.8 . . ?
H16A C16 H16B 107.0 . . ?
C17 C16 H16A 107.5 . . ?
C17 C16 H16B 107.5 . . ?
N2 C16 H16A 107.5 . . ?
N2 C16 H16B 107.5 . . ?
N2 C16 C17 119.5(5) . . ?
C18 C17 C16 121.5(6) . . ?
C22 C17 C16 119.8(5) . . ?
C22 C17 C18 118.1(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(6) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(6) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(5) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(6) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.1(6) . . ?
C21 C22 H22 119.5 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
N3 C23 H23A 108.5 . . ?
N3 C23 H23B 108.5 . . ?
N3 C23 C24 115.0(5) . . ?
C25 C24 C23 120.9(5) . . ?
C29 C24 C23 121.2(5) . . ?
C29 C24 C25 117.9(5) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(6) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(5) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(6) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 120.9(5) . . ?
C28 C29 H29 119.5 . . ?
N5 C30 B1 178.1(7) . . ?
N6 C31 B2 173.7(6) . . ?
N1 Fe1 N2 79.70(17) . . ?
N1 Fe1 N3 97.44(18) . . ?
N1 Fe1 N4 175.8(2) . . ?
N3 Fe1 N2 83.65(18) . . ?
N4 Fe1 N2 97.59(17) . . ?
N4 Fe1 N3 79.05(17) . . ?
N5 Fe1 N1 91.9(2) . . ?
N5 Fe1 N2 91.7(2) . . ?
N5 Fe1 N3 168.6(2) . . ?
N5 Fe1 N4 91.3(2) . . ?
N5 Fe1 N6 96.5(2) . . ?
N6 Fe1 N1 91.08(19) . . ?
N6 Fe1 N2 167.89(18) . . ?
N6 Fe1 N3 89.84(18) . . ?
N6 Fe1 N4 91.15(18) . . ?
C1 N1 C5 118.3(5) . . ?
C1 N1 Fe1 127.6(4) . . ?
C5 N1 Fe1 114.0(4) . . ?
C6 N2 C7 109.2(4) . . ?
C6 N2 C16 111.7(4) . . ?
C6 N2 Fe1 103.8(3) . . ?
C7 N2 C16 115.6(4) . . ?
C7 N2 Fe1 106.3(3) . . ?
C16 N2 Fe1 109.4(3) . . ?
C8 N3 C23 111.8(4) . . ?
C8 N3 Fe1 105.4(3) . . ?
C10 N3 C8 109.2(4) . . ?
C10 N3 C23 109.4(4) . . ?
C10 N3 Fe1 106.2(3) . . ?
C23 N3 Fe1 114.6(3) . . ?
C11 N4 Fe1 114.3(4) . . ?
C15 N4 C11 118.3(5) . . ?
C15 N4 Fe1 127.4(4) . . ?
C30 N5 Fe1 172.2(5) . . ?
C31 N6 Fe1 161.8(5) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C32 H32A 109.5 . . ?
O1 C32 H32B 109.5 . . ?
O1 C32 H32C 109.5 . . ?
C32 O1 H1D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.9(9) . . . . ?
C2 C1 N1 C5 -0.5(8) . . . . ?
C2 C1 N1 Fe1 176.2(4) . . . . ?
C2 C3 C4 C5 1.0(9) . . . . ?
C3 C4 C5 C6 174.8(6) . . . . ?
C3 C4 C5 N1 -2.7(8) . . . . ?
C4 C5 C6 N2 146.3(5) . . . . ?
C4 C5 N1 C1 2.4(8) . . . . ?
C4 C5 N1 Fe1 -174.7(4) . . . . ?
C5 C6 N2 C7 -69.7(6) . . . . ?
C5 C6 N2 C16 161.2(4) . . . . ?
C5 C6 N2 Fe1 43.4(5) . . . . ?
C6 C5 N1 C1 -175.2(5) . . . . ?
C6 C5 N1 Fe1 7.7(6) . . . . ?
C7 C8 N3 C10 156.7(5) . . . . ?
C7 C8 N3 C23 -82.1(5) . . . . ?
C7 C8 N3 Fe1 43.0(5) . . . . ?
C8 C7 N2 C6 152.5(5) . . . . ?
C8 C7 N2 C16 -80.5(5) . . . . ?
C8 C7 N2 Fe1 41.1(5) . . . . ?
C9 C7 C8 N3 173.2(4) . . . . ?
C9 C7 N2 C6 -82.5(6) . . . . ?
C9 C7 N2 C16 44.5(7) . . . . ?
C9 C7 N2 Fe1 166.1(4) . . . . ?
C10 C11 C12 C13 177.3(6) . . . . ?
C10 C11 N4 C15 -178.2(5) . . . . ?
C10 C11 N4 Fe1 -0.3(7) . . . . ?
C11 C10 N3 C8 -73.3(6) . . . . ?
C11 C10 N3 C23 164.0(5) . . . . ?
C11 C10 N3 Fe1 39.8(5) . . . . ?
C11 C12 C13 C14 1.9(10) . . . . ?
C12 C11 N4 C15 0.4(9) . . . . ?
C12 C11 N4 Fe1 178.3(5) . . . . ?
C12 C13 C14 C15 -1.6(10) . . . . ?
C13 C14 C15 N4 0.7(9) . . . . ?
C14 C15 N4 C11 -0.1(9) . . . . ?
C14 C15 N4 Fe1 -177.6(4) . . . . ?
C16 C17 C18 C19 174.7(5) . . . . ?
C16 C17 C22 C21 -175.5(5) . . . . ?
C17 C16 N2 C6 39.1(7) . . . . ?
C17 C16 N2 C7 -86.6(7) . . . . ?
C17 C16 N2 Fe1 153.5(5) . . . . ?
C17 C18 C19 C20 -0.7(9) . . . . ?
C18 C17 C22 C21 -4.4(9) . . . . ?
C18 C19 C20 C21 -1.9(8) . . . . ?
C19 C20 C21 C22 1.3(8) . . . . ?
C20 C21 C22 C17 2.0(9) . . . . ?
C22 C17 C18 C19 3.8(9) . . . . ?
C23 C24 C25 C26 177.3(6) . . . . ?
C23 C24 C29 C28 -176.6(6) . . . . ?
C24 C23 N3 C8 -65.3(6) . . . . ?
C24 C23 N3 C10 55.8(6) . . . . ?
C24 C23 N3 Fe1 174.9(3) . . . . ?
C24 C25 C26 C27 -0.3(9) . . . . ?
C25 C24 C29 C28 2.6(8) . . . . ?
C25 C26 C27 C28 1.8(9) . . . . ?
C26 C27 C28 C29 -1.0(9) . . . . ?
C27 C28 C29 C24 -1.2(9) . . . . ?
C29 C24 C25 C26 -1.8(9) . . . . ?
N1 C1 C2 C3 -1.2(9) . . . . ?
N1 C5 C6 N2 -36.1(6) . . . . ?
N2 C7 C8 N3 -58.5(6) . . . . ?
N2 C16 C17 C18 106.8(7) . . . . ?
N2 C16 C17 C22 -82.5(7) . . . . ?
N3 C10 C11 C12 153.8(6) . . . . ?
N3 C10 C11 N4 -27.6(7) . . . . ?
N3 C23 C24 C25 -86.8(6) . . . . ?
N3 C23 C24 C29 92.4(6) . . . . ?
N4 C11 C12 C13 -1.3(10) . . . . ?


# start Validation Reply Form
_vrf_PLAT987_R1_re_100K          
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement 
RESPONSE: This alert may be caused by the low quality of data.
The absolute structure of molecule is further supported by the 
Circular dichroism (CD) measurement.
;
_olex2_submission_special_instructions 'No special instructions were received'
